73
Complex 1
Al        9.836661    1.454985    3.307972
N        8.896836    2.853496    4.439726
N       10.339142    2.953944    2.036225
C        8.738248    4.164690    4.223745
C        9.317739    4.830729    3.138075
H        9.151302    5.900694    3.082863
C       10.091303    4.266512    2.117625
C        7.914659    4.978450    5.180403
H        6.912136    4.551789    5.289522
H        7.823403    6.013839    4.849226
H        8.353752    4.971137    6.183959
C       10.649842    5.191858    1.074790
H       10.247866    4.957063    0.083151
H       11.735351    5.074608    0.992660
H       10.423417    6.234424    1.302449
C        8.292146    2.282863    5.608226
C        7.050699    1.630151    5.497468
C        6.526001    1.006949    6.633606
H        5.568337    0.494873    6.559347
C        7.203061    1.029398    7.844024
H        6.780770    0.537179    8.715680
C        8.425325    1.685998    7.938335
H        8.952477    1.701776    8.889101
C        8.991360    2.321803    6.832815
C        6.266766    1.585899    4.199398
H        6.815795    2.169697    3.448402
C        6.146168    0.155401    3.676382
H        7.132945   -0.292116    3.515017
H        5.600264    0.130894    2.727143
H        5.604894   -0.479331    4.387268
C        4.885750    2.220199    4.359034
H        4.947887    3.252590    4.718089
H        4.272240    1.662153    5.075151
H        4.348611    2.227584    3.405277
C       10.346890    2.996131    6.937863
H       10.404853    3.759703    6.151324
C       10.565241    3.700454    8.273073
H        9.749052    4.390153    8.511262
H       11.497312    4.273225    8.254004
H       10.647487    2.988752    9.101455
C       11.467518    1.990452    6.671380
H       11.347632    1.499096    5.696530
H       11.467666    1.200895    7.431137
H       12.448603    2.477822    6.687993
C       11.119350    2.480014    0.930176
C       12.495834    2.245654    1.104462
C       13.216022    1.702938    0.036164
H       14.280785    1.513551    0.159861
C       12.598417    1.401850   -1.168893
H       13.174002    0.977799   -1.986992
C       11.238356    1.645328   -1.326380
H       10.757819    1.407633   -2.272290
C       10.476078    2.185452   -0.290040
C       13.218820    2.565426    2.399293
H       12.495626    3.017079    3.091713
C       13.760212    1.297210    3.057168
H       12.956076    0.581620    3.260380
H       14.257704    1.530192    4.004684
H       14.492718    0.800031    2.411109
C       14.340852    3.578698    2.176780
H       13.972978    4.504548    1.722848
H       15.114702    3.175365    1.514047
H       14.824506    3.837712    3.124017
C        8.983950    2.403165   -0.460128
H        8.674328    3.181464    0.249320
C        8.603040    2.882429   -1.857284
H        9.180236    3.761798   -2.160858
H        7.541571    3.145373   -1.893921
H        8.763465    2.106133   -2.612987
C        8.212925    1.132956   -0.099049
H        8.444588    0.794017    0.919468
H        8.476667    0.314188   -0.777825
H        7.131356    1.294139   -0.165889

9
Furan
C       -0.929044   -0.288462    0.008020
C        0.427497   -0.294834   -0.083410
C        0.832673    1.072638   -0.057325
C       -0.309339    1.802883    0.047984
O       -1.396916    0.986499    0.089264
H        1.060861   -1.166255   -0.160049
H        1.839212    1.460601   -0.109816
H       -0.520919    2.858685    0.103248
H       -1.682163   -1.059795    0.028373

82
Furan_Int-1
H        1.306890    0.074487   -3.355614
C        1.791977    1.050419   -3.277736
H        2.761626    0.992914   -3.786558
H        1.171355    1.764904   -3.829307
C        1.971262    1.502758   -1.826373
H        0.992185    1.410767   -1.331023
C        2.368375    2.976514   -1.804656
H        2.629644    3.324144   -0.800302
H        1.544204    3.595563   -2.175995
C       -1.640668   -1.343707   -1.626346
C       -2.890118   -1.486542   -2.449646
H       -3.659844   -2.053509   -1.915747
H       -2.686681   -1.989987   -3.395892
H       -3.328077   -0.504862   -2.658616
H       -1.481348    1.035779   -2.603549
H       -0.873279    2.690485   -2.682410
H       -2.612027    2.387757   -2.803267
C       -1.819238    2.213315   -0.786414
C       -1.859332    3.686104   -0.401807
H       -1.945231    3.823448    0.680229
H       -2.693722    4.211779   -0.879576
C       -4.159072    2.027991    0.178453
H       -4.255229    3.105676    0.083461
C       -5.210679    1.295347    0.715842
H       -6.121967    1.798893    1.026337
C       -5.081597   -0.076517    0.878452
H       -5.891689   -0.642293    1.333289
C       -3.921542   -0.747225    0.483663
H       -5.873279   -2.774105    1.050298
C       -5.023623   -3.032055    0.409145
H       -4.841126   -4.103412    0.536928
C       -2.880784    0.002080   -0.099541
C       -2.976330    1.406030   -0.225568
H       -0.899991    1.796746   -0.337469
H       -2.945269   -2.617710    0.172462
C       -3.777180   -2.229333    0.771809
C       -3.409088   -2.436320    2.241755
H       -2.487843   -1.901443    2.499249
H       -3.263384   -3.498356    2.466030
H       -4.203693   -2.059806    2.895981
C        0.836978    2.150760    3.567744
C        2.113180    1.808673    3.242145
H        2.817405    1.279415    3.867671
H        3.212552    2.157924    1.310009
H        0.225163    2.008856    4.443978
C        1.148854    2.851759    1.527462
H        0.818660    3.361201    0.634197
Al       -0.160624   -0.409369    0.883603
N       -1.662368   -0.637079   -0.492809
H       -5.335671   -2.864416   -0.627352
H       -0.943414    4.185763   -0.736425
C       -1.691003    2.066463   -2.302897
C       -0.475807   -1.958627   -2.108866
H       -0.587205   -2.586111   -2.986106
C        0.832855   -1.737067   -1.663397
C        1.947015   -2.406298   -2.419035
H        1.566970   -2.981348   -3.264853
H        2.497444   -3.084175   -1.756604
H        2.680303   -1.681894   -2.786356
H        1.871230   -2.799359    0.790094
C        2.885031   -2.557744    1.135404
C        2.810131   -2.280026    2.637097
H        2.125011   -1.452984    2.853002
H        2.460714   -3.163457    3.181802
H        3.797787   -2.012900    3.032001
C        3.776751   -3.766524    0.857253
H        3.865197   -3.977465   -0.213652
H        3.378318   -4.661515    1.345130
H        4.790903   -3.612352    1.242190
C        3.348840   -1.321767    0.391694
C        2.488678   -0.569820   -0.428898
C        2.932071    0.620965   -1.048368
C        2.319347    2.267370    1.909832
C        4.269708    0.990301   -0.895541
H        4.631297    1.895061   -1.377687
C        5.138926    0.240632   -0.109657
H        6.174349    0.549435    0.005020
C        4.670368   -0.890204    0.542923
H        5.341978   -1.462492    1.180113
N        1.122250   -0.954821   -0.614851
H        3.228462    3.174707   -2.454163
O        0.237944    2.802390    2.537531

82
Furan_TS-1
H       -1.960943   -1.950786   -2.714334
C       -2.169962   -2.787811   -2.043405
H       -3.190111   -3.135911   -2.243580
H       -1.482890   -3.597727   -2.311034
C       -2.005074   -2.406142   -0.570559
H       -1.003101   -1.965773   -0.464348
C       -2.056559   -3.662085    0.293046
H       -2.015177   -3.433169    1.362973
H       -1.213289   -4.318439    0.053927
C        1.226626    0.319206   -2.121994
C        2.437583    0.191600   -3.002245
H        3.100518    1.054578   -2.878113
H        2.156373    0.126669   -4.054107
H        3.031485   -0.687776   -2.736230
H        1.538550   -2.333190   -2.077256
H        1.091545   -3.881380   -1.358805
H        2.798364   -3.493262   -1.616267
C        1.893301   -2.464009    0.078270
C        2.044816   -3.552726    1.132734
H        2.123431   -3.124739    2.136121
H        2.928031   -4.177194    0.956489
C        4.192012   -1.633200    0.751735
H        4.423557   -2.636037    1.099637
C        5.136649   -0.623077    0.899350
H        6.101423   -0.841042    1.349166
C        4.835516    0.665562    0.485393
H        5.566915    1.459925    0.620824
C        3.603325    0.972132   -0.101687
H        5.363544    3.102451   -0.812639
C        4.430500    2.992685   -1.375894
H        4.153830    3.988058   -1.737115
C        2.665852   -0.066312   -0.258043
C        2.943267   -1.375792    0.187957
H        0.925439   -1.978358    0.255884
H        2.388822    2.425494   -1.086194
C        3.319282    2.407525   -0.504552
C        3.102830    3.284293    0.729332
H        2.253395    2.928840    1.321210
H        2.908633    4.323014    0.441408
H        3.992418    3.276827    1.370422
C        1.050817    0.743772    2.858379
C       -0.102639    0.932124    3.661831
H       -0.258323    1.756953    4.344994
H       -2.049194   -0.111752    3.575085
H        2.056293    1.118460    3.019877
C       -0.409326   -0.740612    2.190262
H       -0.640673   -1.780280    1.954919
Al       -0.041261    0.716977    0.530514
N        1.363100    0.204898   -0.793865
H        4.652091    2.366797   -2.246713
H        1.176655   -4.219748    1.114335
C        1.829777   -3.071590   -1.323273
C       -0.000647    0.558594   -2.762146
H        0.036792    0.690380   -3.837593
C       -1.273435    0.521787   -2.178510
C       -2.474788    0.665211   -3.067585
H       -2.205319    0.616346   -4.123816
H       -2.957677    1.632212   -2.880904
H       -3.229458   -0.097531   -2.856317
H       -2.376909    2.599585   -0.607050
C       -3.281997    2.497758    0.005884
C       -2.968745    3.069803    1.389197
H       -2.140180    2.533415    1.866628
H       -2.693162    4.127572    1.324354
H       -3.841236    2.990095    2.048423
C       -4.398129    3.291283   -0.669180
H       -4.649379    2.886022   -1.654853
H       -4.106792    4.338402   -0.797653
H       -5.315559    3.282268   -0.070384
C       -3.609526    1.022674    0.110554
C       -2.717404    0.029506   -0.328802
C       -2.999926   -1.342887   -0.141328
C       -1.010957   -0.025102    3.278203
C       -4.213875   -1.692644    0.451527
H       -4.451311   -2.742962    0.600343
C       -5.117196   -0.721136    0.870071
H       -6.055002   -1.013919    1.334126
C       -4.808666    0.621693    0.707144
H       -5.505972    1.381686    1.054630
N       -1.437742    0.374419   -0.862333
H       -2.969032   -4.242527    0.116112
O        1.005206   -0.543871    2.343767

82
Furan_Int-2
Al       -6.041831   -2.303450  -10.966356
O       -3.849031   -2.456502  -10.581422
N       -7.772586   -1.725153  -11.592835
N       -6.742371   -3.723743   -9.873006
C       -8.945779   -2.061358  -11.047683
C       -9.051614   -3.025713  -10.035700
H      -10.049941   -3.217910   -9.659259
C       -8.035985   -3.859256   -9.545636
C      -10.206568   -1.405718  -11.527525
H      -10.199771   -1.272174  -12.612941
H      -10.308836   -0.405526  -11.091565
H      -11.086209   -1.984652  -11.242584
C       -8.457006   -4.997693   -8.663373
H       -7.731455   -5.188429   -7.868606
H       -8.526027   -5.923726   -9.245749
H       -9.438131   -4.808674   -8.225073
C       -7.695721   -0.807620  -12.692296
C       -7.416010   -1.340118  -13.970141
C       -7.230318   -0.450085  -15.028020
H       -7.014280   -0.837427  -16.019703
C       -7.299961    0.924646  -14.831145
H       -7.141780    1.602064  -15.665684
C       -7.564202    1.428393  -13.566198
H       -7.605833    2.504857  -13.412498
C       -7.768267    0.580064  -12.474150
C       -7.337291   -2.840903  -14.182391
H       -6.869014   -3.272065  -13.285834
C       -6.467524   -3.242419  -15.365895
H       -6.916310   -2.955995  -16.323631
H       -6.338196   -4.328808  -15.386385
H       -5.473965   -2.786932  -15.309563
C       -8.729863   -3.461808  -14.300602
H       -9.326637   -3.301500  -13.397388
H       -8.660065   -4.543763  -14.459676
H       -9.279235   -3.034416  -15.147391
C       -8.017691    1.184751  -11.105776
H       -8.284874    0.376567  -10.414335
C       -9.172574    2.185623  -11.131256
H       -8.920213    3.069468  -11.727044
H       -9.405800    2.534230  -10.120352
H      -10.083278    1.756334  -11.561851
C       -6.753144    1.845488  -10.558044
H       -5.942473    1.120416  -10.450465
H       -6.942731    2.296300   -9.578373
H       -6.405259    2.639305  -11.229155
C       -5.829779   -4.777326   -9.519534
C       -4.908172   -4.572418   -8.476123
C       -4.024778   -5.607543   -8.166066
H       -3.312947   -5.470685   -7.355895
C       -4.031839   -6.799570   -8.879213
H       -3.331181   -7.590458   -8.626086
C       -4.928300   -6.971640   -9.925057
H       -4.917532   -7.897083  -10.497099
C       -5.843509   -5.972574  -10.265470
C       -4.887338   -3.285284   -7.677368
H       -5.377385   -2.511765   -8.280936
C       -3.472409   -2.798036   -7.385120
H       -2.946687   -3.461007   -6.688816
H       -3.503425   -1.808622   -6.917039
H       -2.886560   -2.727320   -8.305098
C       -5.690657   -3.434682   -6.384713
H       -6.738555   -3.685616   -6.579991
H       -5.675256   -2.505954   -5.804812
H       -5.271895   -4.227680   -5.754157
C       -6.765107   -6.184055  -11.454101
H       -7.535253   -5.401543  -11.447362
C       -7.479808   -7.533119  -11.410754
H       -6.777363   -8.365345  -11.526844
H       -8.206449   -7.609435  -12.225817
H       -8.013535   -7.689589  -10.467516
C       -5.985011   -6.038986  -12.761532
H       -5.510081   -5.055443  -12.833259
H       -6.643857   -6.167098  -13.628224
H       -5.194433   -6.795041  -12.828144
C       -4.316343   -2.662711  -11.980677
H       -3.879382   -3.579866  -12.379271
C       -3.958319   -1.368928  -12.620074
H       -3.747025   -1.224141  -13.674176
C       -4.055317   -0.422821  -11.663432
H       -3.936452    0.649186  -11.778605
C       -4.477637   -1.117075  -10.417242
H       -4.188623   -0.686621   -9.456269

82
Furan_TS-2
Al       -5.994453   -2.301125  -10.933096
O       -4.207009   -2.265460  -10.383842
N       -7.757517   -1.740997  -11.536771
N       -6.697269   -3.730854   -9.872147
C       -8.929967   -2.170926  -11.071357
C       -9.023669   -3.115646  -10.036829
H      -10.022176   -3.346525   -9.683012
C       -7.983419   -3.887839   -9.514165
C      -10.216005   -1.718269  -11.698641
H      -10.527440   -2.449166  -12.454079
H      -10.125763   -0.753874  -12.201232
H      -11.015050   -1.668052  -10.955530
C       -8.341699   -4.958302   -8.526838
H       -9.422340   -5.036207   -8.402853
H       -7.894295   -4.742770   -7.550945
H       -7.946914   -5.931964   -8.832427
C       -7.702783   -0.870259  -12.676243
C       -7.744866   -1.428229  -13.967552
C       -7.596123   -0.572072  -15.061350
H       -7.623680   -0.989430  -16.066354
C       -7.408189    0.791501  -14.885448
H       -7.291958    1.441902  -15.748027
C       -7.365419    1.323457  -13.602048
H       -7.213532    2.391628  -13.471178
C       -7.503251    0.511327  -12.474763
C       -7.934369   -2.913869  -14.210890
H       -8.057963   -3.411743  -13.239718
C       -6.711790   -3.529121  -14.890710
H       -6.531103   -3.067669  -15.868160
H       -6.859416   -4.602353  -15.055757
H       -5.807980   -3.395609  -14.287797
C       -9.187944   -3.187951  -15.042319
H      -10.082425   -2.735457  -14.602913
H       -9.363742   -4.264580  -15.137969
H       -9.085189   -2.782209  -16.055062
C       -7.474722    1.107102  -11.079792
H       -7.073277    0.336062  -10.410828
C       -8.880825    1.462612  -10.593665
H       -9.364140    2.171937  -11.275841
H       -8.841070    1.928453   -9.603490
H       -9.525551    0.583000  -10.515756
C       -6.560351    2.321017  -10.965647
H       -5.564809    2.114880  -11.369203
H       -6.446569    2.610252   -9.916493
H       -6.962820    3.192343  -11.494500
C       -5.744754   -4.728845   -9.461403
C       -5.125633   -4.656474   -8.201912
C       -4.209056   -5.653911   -7.860138
H       -3.718603   -5.608900   -6.889727
C       -3.905558   -6.684510   -8.737385
H       -3.191654   -7.452375   -8.452364
C       -4.501488   -6.720629   -9.992592
H       -4.239788   -7.516653  -10.684071
C       -5.420500   -5.745298  -10.385487
C       -5.376390   -3.518971   -7.232172
H       -6.190795   -2.902750   -7.635003
C       -4.133455   -2.634636   -7.115368
H       -3.309258   -3.193769   -6.656942
H       -4.334388   -1.765214   -6.479912
H       -3.800027   -2.293186   -8.098557
C       -5.795607   -4.015845   -5.848731
H       -6.667653   -4.677393   -5.881795
H       -6.037821   -3.173474   -5.193201
H       -4.985412   -4.575396   -5.368317
C       -6.051417   -5.787449  -11.768627
H       -6.183333   -4.747680  -12.102586
C       -7.440770   -6.427967  -11.754843
H       -7.395828   -7.450878  -11.363033
H       -7.850877   -6.478455  -12.770251
H       -8.152211   -5.863046  -11.145808
C       -5.170562   -6.478325  -12.803926
H       -4.148548   -6.087460  -12.797811
H       -5.581972   -6.333899  -13.807444
H       -5.114056   -7.559597  -12.635944
C       -4.546208   -2.566119  -12.286097
H       -4.050734   -3.498504  -12.576237
C       -4.002901   -1.332693  -12.763506
H       -3.430251   -1.234430  -13.680936
C       -4.142618   -0.337986  -11.832739
H       -3.862083    0.701940  -11.991249
C       -4.611952   -0.834080  -10.562638
H       -4.384214   -0.236781   -9.678522

82
Complex 4a
Al       -6.044170   -2.231908  -10.901297
O       -5.577858   -0.980686   -9.706776
N       -7.740738   -1.726747  -11.638106
N       -6.730366   -3.725236   -9.921564
C       -8.901258   -2.014359  -11.034533
C       -8.998381   -2.917445   -9.964988
H       -9.983068   -3.040075   -9.529325
C       -8.001331   -3.783379   -9.498796
C      -10.168856   -1.387072  -11.530966
H      -10.277542   -1.526179  -12.611285
H      -10.158007   -0.305312  -11.364321
H      -11.041309   -1.806209  -11.029012
C       -8.395643   -4.844761   -8.517197
H       -7.754449   -4.808075   -7.630269
H       -8.258636   -5.843941   -8.943372
H       -9.436107   -4.736742   -8.210005
C       -7.753058   -0.900703  -12.815396
C       -7.620448   -1.529365  -14.071510
C       -7.664198   -0.730145  -15.215273
H       -7.572051   -1.193405  -16.193229
C       -7.810244    0.649202  -15.125858
H       -7.843929    1.252192  -16.029041
C       -7.883590    1.253331  -13.880088
H       -7.956350    2.336636  -13.808113
C       -7.848595    0.498641  -12.704157
C       -7.438899   -3.032497  -14.180502
H       -6.812354   -3.346895  -13.332406
C       -6.710052   -3.449189  -15.452415
H       -7.325332   -3.294069  -16.345563
H       -6.464082   -4.514280  -15.417808
H       -5.778215   -2.891281  -15.584630
C       -8.767790   -3.780234  -14.058621
H       -9.244245   -3.621052  -13.086121
H       -8.615542   -4.859589  -14.175740
H       -9.469524   -3.458112  -14.836819
C       -7.826048    1.215003  -11.368817
H       -7.900345    0.466503  -10.571012
C       -8.975378    2.208888  -11.209151
H       -8.898843    3.025810  -11.935208
H       -8.956461    2.660783  -10.212711
H       -9.958095    1.746259  -11.347607
C       -6.487549    1.936101  -11.198751
H       -5.639588    1.262479  -11.349571
H       -6.401260    2.366034  -10.195179
H       -6.396760    2.754026  -11.923269
C       -5.854128   -4.822289   -9.612134
C       -5.016869   -4.769951   -8.483387
C       -4.172750   -5.855879   -8.236062
H       -3.518193   -5.824568   -7.367117
C       -4.153208   -6.962220   -9.074107
H       -3.491255   -7.797241   -8.862129
C       -4.979657   -6.991600  -10.189902
H       -4.959524   -7.853364  -10.854631
C       -5.837584   -5.929885  -10.482807
C       -4.984966   -3.576602   -7.551335
H       -5.737728   -2.855806   -7.890165
C       -3.623806   -2.885404   -7.618246
H       -2.832454   -3.543312   -7.239763
H       -3.620304   -1.975595   -7.008747
H       -3.362168   -2.601336   -8.641695
C       -5.312690   -3.969143   -6.111498
H       -6.286986   -4.462013   -6.026595
H       -5.327944   -3.086346   -5.464771
H       -4.563682   -4.658318   -5.705206
C       -6.704427   -6.000563  -11.725430
H       -7.294554   -5.077489  -11.788107
C       -7.682996   -7.172674  -11.667923
H       -7.152719   -8.130704  -11.624683
H       -8.321820   -7.190976  -12.557150
H       -8.335785   -7.120075  -10.790755
C       -5.844505   -6.083743  -12.985029
H       -5.173374   -5.222695  -13.070464
H       -6.474062   -6.118166  -13.881343
H       -5.225111   -6.987543  -12.985361
C       -4.498207   -2.356987  -12.034923
H       -4.342779   -3.000329  -12.902903
C       -3.465669   -1.512650  -11.736779
H       -2.565695   -1.529164  -12.360028
C       -3.416020   -0.561908  -10.652966
H       -2.520093    0.040873  -10.537487
C       -4.409174   -0.357048   -9.744793
H       -4.277168    0.384076   -8.950897

12
2-MeFuran
C       -0.938256   -0.295919    0.008314
C        0.422345   -0.294013   -0.083057
C        0.833210    1.077490   -0.057161
C       -0.308372    1.806645    0.048010
O       -1.393209    0.987181    0.088959
H        1.056203   -1.166394   -0.159717
H        1.841566    1.463012   -0.109887
H       -0.515410    2.864442    0.103197
C       -1.962379   -1.370848    0.035122
H       -2.547170   -1.345760    0.961679
H       -2.665675   -1.276762   -0.800126
H       -1.476923   -2.346631   -0.035755

85
2-MeFuran_Int-1
H       -1.317495    2.850187    1.657135
C       -1.634843    3.404928    0.769803
H       -2.598874    3.877848    0.991627
H       -0.904001    4.205047    0.605444
C       -1.741436    2.511431   -0.466818
H       -0.766715    2.009372   -0.592092
C       -1.960548    3.360545   -1.711780
H       -2.037907    2.741560   -2.610624
H       -1.122468    4.050424   -1.849282
C        1.412481    0.414748    2.454228
C        2.590739    0.730712    3.329662
H        3.140772    1.594843    2.942411
H        3.305720   -0.099269    3.340415
H        2.283951    0.942085    4.354985
H        3.275353    3.773475    1.457681
H        2.215452    4.718185    0.400747
H        3.807375    4.213431   -0.166742
C        2.322278    2.615708   -0.132336
C        1.855212    2.821832   -1.573391
H        1.334303    1.934730   -1.956841
H        2.703827    3.020324   -2.237958
C        4.537403    1.530083   -0.631398
H        4.812276    2.446286   -1.150873
C        5.434922    0.472375   -0.579056
H        6.409047    0.557946   -1.052490
C        5.078487   -0.698749    0.078016
H        5.778741   -1.530788    0.111290
C        3.831711   -0.835516    0.691495
H        5.455813   -2.932941    1.746843
C        4.547920   -2.658130    2.294524
H        4.209857   -3.553835    2.824778
C        2.932480    0.246590    0.629115
C        3.277357    1.440499   -0.034824
H        1.435786    2.385587    0.473917
H        2.556286   -1.970964    1.959076
C        3.457391   -2.144459    1.357797
C        3.110066   -3.195535    0.303181
H        2.297461   -2.851975   -0.347836
H        2.801873   -4.136992    0.770220
H        3.976411   -3.404412   -0.334827
C       -1.355379   -1.917296   -3.380847
C       -2.517774   -1.277497   -3.064178
H       -3.360773   -1.704480   -2.537882
H       -3.128416    0.847281   -3.477895
C       -1.161910    0.139947   -4.117949
H       -0.615274    0.926388   -4.614878
Al        0.262326   -0.443006   -0.251340
N        1.609298    0.119360    1.165253
H        4.832327   -1.910568    3.042538
H        1.170895    3.675107   -1.643327
C        2.939876    3.897496    0.423315
C        0.138517    0.469443    3.032116
H        0.098553    0.682187    4.094503
C       -1.090226    0.401442    2.363046
C       -2.329802    0.668721    3.170973
H       -2.082123    0.958407    4.193220
H       -2.973166   -0.217088    3.210148
H       -2.933139    1.460490    2.715223
H       -2.189206   -1.932055    1.875468
C       -3.045125   -2.115896    1.214593
C       -2.590327   -3.123051    0.157394
H       -1.768987   -2.716049   -0.445721
H       -2.253931   -4.058939    0.616473
H       -3.414083   -3.361047   -0.527270
C       -4.172484   -2.691099    2.065889
H       -4.543867   -1.967595    2.799459
H       -3.829505   -3.576588    2.609606
H       -5.025660   -3.003400    1.454232
C       -3.409113   -0.806607    0.542696
C       -2.483591    0.249602    0.444772
C       -2.777614    1.413814   -0.296972
C       -2.392986    0.058474   -3.547503
C       -4.045555    1.525062   -0.871781
H       -4.297264    2.417199   -1.439061
C       -4.983894    0.506815   -0.753002
H       -5.963212    0.612799   -1.211738
C       -4.657698   -0.654215   -0.064669
H       -5.382975   -1.462370    0.000667
N       -1.190271    0.141267    1.053401
H       -2.865981    3.973304   -1.637662
O       -0.519468   -1.057927   -4.032585
C       -0.840007   -3.281556   -3.147952
H       -0.485913   -3.745469   -4.074314
H        0.000637   -3.270920   -2.442612
H       -1.626092   -3.912596   -2.727969

85
2-MeFuran_TS-1
H       -1.184795    2.821879    1.420343
C       -1.579626    3.393183    0.575918
H       -2.504141    3.887192    0.896762
H       -0.849536    4.178300    0.346563
C       -1.825134    2.523147   -0.658454
H       -0.889556    1.979440   -0.861451
C       -2.099147    3.418940   -1.861143
H       -2.316370    2.847530   -2.769280
H       -1.230081    4.051553   -2.064769
C        1.368206    0.244154    2.231680
C        2.593048    0.403075    3.084894
H        3.296609    1.121156    2.654080
H        3.131251   -0.550891    3.140602
H        2.341468    0.716718    4.099065
H        2.165813    2.910178    1.960027
H        1.530797    4.289008    1.061784
H        3.253867    3.894172    0.968983
C        1.978059    2.568092   -0.193269
C        1.874593    3.412436   -1.458440
H        1.681316    2.800459   -2.345467
H        2.784732    3.992707   -1.645299
C        4.217113    1.656328   -0.954546
H        4.424786    2.624234   -1.404771
C        5.159217    0.638161   -1.051904
H        6.096958    0.812200   -1.572323
C        4.890917   -0.604916   -0.495809
H        5.619393   -1.407522   -0.592099
C        3.694216   -0.852716    0.182220
H        5.455083   -2.924878    1.006592
C        4.540112   -2.775571    1.590320
H        4.271413   -3.745142    2.021141
C        2.762589    0.193862    0.291818
C        3.003306    1.454449   -0.296441
H        1.001071    2.092734   -0.033048
H        2.504744   -2.172017    1.348574
C        3.404982   -2.237044    0.723519
C        3.096242   -3.193272   -0.429352
H        2.297654   -2.800568   -1.068444
H        2.790568   -4.176160   -0.054009
H        3.981391   -3.335395   -1.060622
C       -0.411133   -2.244300   -2.280916
C       -1.533722   -1.413598   -2.579602
H       -2.568300   -1.738498   -2.585687
H       -1.637739    0.774073   -2.814756
C        0.345528   -0.199446   -2.341325
H        1.086717    0.516791   -2.694964
Al        0.058086   -0.773772   -0.228846
N        1.497871   -0.007137    0.928305
H        4.786543   -2.096397    2.413366
H        1.054421    4.132723   -1.362017
C        2.247675    3.461886    1.018868
C        0.110667    0.362141    2.841687
H        0.105716    0.545624    3.910058
C       -1.133811    0.419867    2.195998
C       -2.315909    0.819742    3.032328
H       -2.006914    1.128006    4.031779
H       -3.025007   -0.008764    3.130870
H       -2.870091    1.639157    2.564118
H       -2.377112   -1.848884    1.829427
C       -3.319427   -1.971441    1.280668
C       -3.142034   -3.160667    0.336820
H       -2.292418   -3.000913   -0.333758
H       -2.964368   -4.083453    0.899317
H       -4.039126   -3.309008   -0.276546
C       -4.422024   -2.265405    2.297636
H       -4.614655   -1.416583    2.962185
H       -4.153116   -3.125458    2.918542
H       -5.368615   -2.508892    1.803148
C       -3.585843   -0.698610    0.498156
C       -2.621114    0.313940    0.334931
C       -2.894131    1.466458   -0.436513
C       -1.054559   -0.130445   -2.700718
C       -4.155987    1.588173   -1.019082
H       -4.387041    2.465575   -1.615926
C       -5.120732    0.597792   -0.865215
H       -6.094478    0.709011   -1.334082
C       -4.830089   -0.533582   -0.119222
H       -5.579913   -1.314656   -0.010547
N       -1.308405    0.159469    0.891254
H       -2.948089    4.088512   -1.682331
O        0.726396   -1.544231   -2.652959
C       -0.328006   -3.721658   -2.419882
H       -0.229236   -4.013530   -3.474145
H        0.527689   -4.133162   -1.879699
H       -1.234408   -4.191107   -2.029105

85
2-MeFuran_Int-2
Al       -6.015725   -2.370988  -10.975638
O       -3.779130   -2.363919  -10.505479
N       -7.725230   -1.760519  -11.643627
N       -6.777865   -3.737082   -9.840989
C       -8.922595   -2.174219  -11.215885
C       -9.077783   -3.078436  -10.155022
H      -10.096213   -3.278650   -9.841045
C       -8.080124   -3.845179   -9.538383
C      -10.163535   -1.707987  -11.918226
H      -10.294565   -2.280503  -12.844516
H      -10.106318   -0.656771  -12.210252
H      -11.050428   -1.865706  -11.302469
C       -8.529639   -4.877077   -8.542798
H       -7.793801   -5.019111   -7.748139
H       -8.662343   -5.854442   -9.020039
H       -9.488179   -4.594782   -8.103626
C       -7.638440   -0.822110  -12.727818
C       -7.656520   -1.283678  -14.055388
C       -7.508304   -0.347474  -15.082509
H       -7.512114   -0.690942  -16.115202
C       -7.345608    1.001610  -14.805424
H       -7.232455    1.715489  -15.616611
C       -7.311623    1.437524  -13.485420
H       -7.163523    2.493297  -13.276290
C       -7.445840    0.542779  -12.422721
C       -7.763342   -2.755514  -14.403259
H       -7.976050   -3.314309  -13.481636
C       -6.429113   -3.261417  -14.953076
H       -6.157035   -2.722495  -15.867878
H       -6.477591   -4.328759  -15.193930
H       -5.622950   -3.112092  -14.227682
C       -8.892060   -3.038752  -15.392234
H       -9.855921   -2.657576  -15.039381
H       -8.995656   -4.115507  -15.561322
H       -8.697008   -2.575400  -16.365573
C       -7.387038    1.025034  -10.984092
H       -6.886446    0.238312  -10.403208
C       -8.782545    1.217989  -10.386840
H       -9.373076    1.917321  -10.990477
H       -8.713329    1.630125   -9.374870
H       -9.338961    0.279754  -10.317363
C       -6.572225    2.301492  -10.810064
H       -5.588059    2.227097  -11.281663
H       -6.420700    2.507486   -9.746426
H       -7.081385    3.174349  -11.234301
C       -5.876314   -4.773275   -9.417484
C       -4.918844   -4.499179   -8.423262
C       -4.010872   -5.507474   -8.091345
H       -3.265029   -5.316079   -7.324468
C       -4.041710   -6.741924   -8.724766
H       -3.322147   -7.510334   -8.455876
C       -4.993815   -6.994361   -9.704970
H       -5.009000   -7.962251  -10.198789
C       -5.928076   -6.023705  -10.072242
C       -4.897612   -3.178072   -7.680460
H       -5.363840   -2.423644   -8.325665
C       -3.487588   -2.692300   -7.365852
H       -2.993647   -3.324776   -6.619563
H       -3.524666   -1.681673   -6.946378
H       -2.872668   -2.668056   -8.268527
C       -5.734803   -3.265373   -6.402928
H       -6.783634   -3.498482   -6.612758
H       -5.710878   -2.316715   -5.856524
H       -5.348244   -4.043832   -5.734827
C       -6.920617   -6.303274  -11.189740
H       -7.824557   -5.709387  -11.011277
C       -7.354377   -7.763913  -11.257634
H       -6.540650   -8.416859  -11.590291
H       -8.170392   -7.884327  -11.976445
H       -7.699374   -8.135156  -10.287128
C       -6.368956   -5.843283  -12.538117
H       -6.104481   -4.779403  -12.520543
H       -7.106986   -5.997876  -13.334226
H       -5.461763   -6.398396  -12.803155
C       -4.199429   -2.745917  -11.878700
C       -3.959555   -1.473176  -12.621631
H       -3.766451   -1.402345  -13.688074
C       -4.157410   -0.461599  -11.750561
H       -4.158483    0.602103  -11.965299
C       -4.525111   -1.085617  -10.452229
C       -3.485809   -3.994058  -12.301683
H       -3.700345   -4.828389  -11.624391
H       -3.796154   -4.297492  -13.308028
H       -2.398846   -3.842008  -12.316218
H       -4.294430   -0.548715   -9.529858

85
2-MeFuran_TS-2
Al       -5.939967   -2.355042  -10.952849
O       -4.149579   -2.303291  -10.384523
N       -7.699959   -1.802414  -11.603090
N       -6.655554   -3.785314   -9.900600
C       -8.862281   -2.119558  -11.033107
C       -8.953867   -3.053656   -9.987011
H       -9.942946   -3.214638   -9.573103
C       -7.933926   -3.867987   -9.490137
C      -10.141853   -1.482459  -11.490469
H      -10.982048   -2.168051  -11.363272
H      -10.092328   -1.164249  -12.534340
H      -10.357181   -0.591663  -10.889919
C       -8.307463   -4.901379   -8.469886
H       -7.796522   -4.704946   -7.522140
H       -7.991732   -5.901360   -8.782366
H       -9.383059   -4.909640   -8.290414
C       -7.638750   -0.864526  -12.687621
C       -7.374230   -1.371472  -13.979035
C       -7.201336   -0.465194  -15.024694
H       -6.997873   -0.836773  -16.025001
C       -7.269628    0.906095  -14.806004
H       -7.120362    1.597488  -15.630728
C       -7.530705    1.386288  -13.532150
H       -7.585110    2.459836  -13.361325
C       -7.725350    0.520561  -12.451202
C       -7.307494   -2.866712  -14.224063
H       -6.819439   -3.313811  -13.347433
C       -6.471818   -3.245500  -15.440045
H       -6.959017   -2.960268  -16.379272
H       -6.325110   -4.330128  -15.475135
H       -5.485473   -2.770452  -15.416878
C       -8.703880   -3.482219  -14.320444
H       -9.276133   -3.343505  -13.397895
H       -8.639604   -4.559676  -14.509438
H       -9.274560   -3.032671  -15.141262
C       -8.025106    1.118582  -11.089387
H       -8.200056    0.299684  -10.380815
C       -9.281564    1.991298  -11.136498
H       -9.112280    2.888400  -11.742188
H       -9.559791    2.327080  -10.132315
H      -10.138448    1.467657  -11.571287
C       -6.849873    1.937551  -10.557986
H       -5.959448    1.318101  -10.435546
H       -7.095424    2.381279   -9.587504
H       -6.601896    2.757037  -11.242450
C       -5.742829   -4.824276   -9.501559
C       -5.039736   -4.741067   -8.287107
C       -4.174305   -5.787416   -7.954767
H       -3.622259   -5.735105   -7.018291
C       -3.999746   -6.875484   -8.796125
H       -3.323940   -7.679344   -8.517498
C       -4.676856   -6.925324  -10.009656
H       -4.515861   -7.768097  -10.675940
C       -5.550060   -5.904700  -10.391755
C       -5.157698   -3.560070   -7.343459
H       -5.905851   -2.869601   -7.754740
C       -3.828685   -2.809088   -7.244676
H       -3.063545   -3.442568   -6.780242
H       -3.938106   -1.917194   -6.617959
H       -3.473729   -2.510122   -8.233671
C       -5.611408   -3.984875   -5.945899
H       -6.552888   -4.543493   -5.951579
H       -5.745420   -3.109941   -5.302025
H       -4.860888   -4.625228   -5.468960
C       -6.256738   -5.950235  -11.738143
H       -6.258566   -4.920060  -12.129293
C       -7.718085   -6.395485  -11.632781
H       -7.792114   -7.361020  -11.118669
H       -8.150020   -6.521299  -12.631328
H       -8.344152   -5.675359  -11.100996
C       -5.545046   -6.825927  -12.764488
H       -4.474603   -6.611132  -12.827823
H       -5.981244   -6.667018  -13.756387
H       -5.659337   -7.891232  -12.534110
C       -4.468150   -2.539059  -12.310718
C       -4.005254   -1.233796  -12.700185
H       -3.475968   -1.052332  -13.632899
C       -4.177303   -0.303879  -11.714903
H       -3.972888    0.759644  -11.825989
C       -4.617503   -0.889665  -10.467758
C       -3.784170   -3.761938  -12.815089
H       -3.732191   -4.517659  -12.023925
H       -4.375074   -4.210997  -13.626559
H       -2.768429   -3.583221  -13.188238
H       -4.405275   -0.336054   -9.551703
 
85
2-MeFuran_TS-2'
Al       -5.977435   -2.267056  -10.917518
O       -4.191786   -2.203230  -10.352154
N       -7.745393   -1.718206  -11.526979
N       -6.671673   -3.705705   -9.860048
C       -8.914313   -2.153606  -11.057000
C       -9.000456   -3.093014  -10.016940
H       -9.997084   -3.326478   -9.659550
C       -7.957488   -3.866586   -9.501241
C      -10.204321   -1.716168  -11.687320
H      -10.502949   -2.449022  -12.446099
H      -10.125676   -0.749173  -12.186928
H      -11.006494   -1.678852  -10.946836
C       -8.315173   -4.949017   -8.526669
H       -9.393782   -5.004632   -8.376159
H       -7.835584   -4.768199   -7.559706
H       -7.953096   -5.924935   -8.864366
C       -7.701805   -0.862241  -12.678345
C       -7.748236   -1.438160  -13.961624
C       -7.610112   -0.597348  -15.068737
H       -7.639150   -1.029719  -16.067286
C       -7.431308    0.769568  -14.913686
H       -7.323411    1.408459  -15.785879
C       -7.387191    1.320218  -13.638284
H       -7.242500    2.391081  -13.525100
C       -7.512950    0.524125  -12.498160
C       -7.928987   -2.927901  -14.183830
H       -8.056532   -3.411650  -13.206277
C       -6.697839   -3.545333  -14.845873
H       -6.516040   -3.099921  -15.830541
H       -6.836202   -4.622619  -14.991904
H       -5.798327   -3.393473  -14.240520
C       -9.175533   -3.222110  -15.018822
H      -10.075250   -2.767294  -14.592586
H       -9.345104   -4.301070  -15.097665
H       -9.068799   -2.833020  -16.037629
C       -7.477844    1.141121  -11.112125
H       -7.016084    0.401138  -10.445644
C       -8.884791    1.428731  -10.585019
H       -9.432371    2.090160  -11.266812
H       -8.836918    1.923402   -9.609325
H       -9.473417    0.516309  -10.459267
C       -6.629854    2.405322  -11.043154
H       -5.635829    2.249701  -11.474465
H       -6.503042    2.718558  -10.002270
H       -7.096182    3.243426  -11.573345
C       -5.729317   -4.724285   -9.474266
C       -5.080126   -4.672768   -8.228770
C       -4.205670   -5.711238   -7.897690
H       -3.697619   -5.684452   -6.935597
C       -3.965174   -6.758827   -8.773715
H       -3.285171   -7.559355   -8.495716
C       -4.577042   -6.767295  -10.021574
H       -4.359025   -7.573386  -10.716503
C       -5.457575   -5.752715  -10.403110
C       -5.247623   -3.519854   -7.259130
H       -5.992874   -2.829614   -7.676894
C       -3.927831   -2.760338   -7.112095
H       -3.168898   -3.398998   -6.645028
H       -4.055172   -1.880712   -6.471341
H       -3.550856   -2.437854   -8.086008
C       -5.734640   -3.978693   -5.884448
H       -6.674102   -4.539012   -5.927991
H       -5.888806   -3.119730   -5.223799
H       -4.994633   -4.627855   -5.403175
C       -6.096813   -5.765819  -11.783161
H       -6.205214   -4.719370  -12.104288
C       -7.499200   -6.377433  -11.774601
H       -7.477005   -7.401149  -11.382773
H       -7.905000   -6.420714  -12.792189
H       -8.202222   -5.797584  -11.169826
C       -5.232995   -6.464893  -12.827791
H       -4.203044   -6.095593  -12.820730
H       -5.643830   -6.301858  -13.828620
H       -5.199150   -7.548749  -12.671161
C       -4.510995   -2.550552  -12.238257
H       -4.001248   -3.481914  -12.505114
C       -3.985944   -1.316635  -12.736077
H       -3.430319   -1.221549  -13.663971
C       -4.150694   -0.306721  -11.828259
H       -3.902474    0.739089  -12.010001
C       -4.611513   -0.768760  -10.538405
C       -4.310901    0.063535   -9.328097
H       -4.904064   -0.222558   -8.452741
H       -4.516046    1.120768   -9.531754
H       -3.252313   -0.023049   -9.043854
 
85
Complex 4b
Al       -1.365364    3.921919    5.422811
N       -1.815934    5.779212    5.479590
N       -0.745812    3.966273    3.598320
C       -1.086006    6.682844    4.809949
C       -0.270335    6.330545    3.727629
H        0.279610    7.137910    3.258174
C       -0.194246    5.079202    3.093393
C       -1.142958    8.124180    5.218380
H       -2.173079    8.476376    5.321591
H       -0.616937    8.763386    4.508340
H       -0.678911    8.245684    6.204345
C        0.511257    5.022429    1.771629
H        1.423244    4.421685    1.838697
H        0.779928    6.020598    1.424897
H       -0.115932    4.539766    1.015372
C       -2.857147    6.228284    6.362316
C       -4.161845    6.350281    5.836190
C       -5.181638    6.767887    6.692942
H       -6.192783    6.869203    6.307506
C       -4.927620    7.045174    8.031479
H       -5.735781    7.365322    8.683321
C       -3.643034    6.898645    8.533972
H       -3.448237    7.097629    9.585872
C       -2.585972    6.489244    7.715637
C       -4.448057    6.054954    4.375462
H       -3.731867    5.285450    4.056026
C       -4.210230    7.284484    3.494569
H       -4.808919    8.133677    3.844224
H       -4.497939    7.079230    2.457831
H       -3.160915    7.591651    3.484272
C       -5.850982    5.510321    4.130075
H       -6.080889    4.656063    4.773982
H       -5.948977    5.185143    3.088479
H       -6.620558    6.272547    4.294717
C       -1.209477    6.290898    8.314476
H       -0.504922    6.089540    7.498229
C       -1.210797    5.065219    9.227345
H       -1.861238    5.229689   10.094685
H       -0.202804    4.851567    9.597686
H       -1.570423    4.173354    8.705067
C       -0.722936    7.525274    9.070561
H       -0.734923    8.425532    8.446857
H        0.299989    7.378112    9.430406
H       -1.347538    7.730387    9.947129
C       -0.697877    2.756769    2.819372
C        0.479565    1.987383    2.759490
C        0.477449    0.839003    1.962014
H        1.381128    0.235163    1.909772
C       -0.650652    0.451082    1.255823
H       -0.629121   -0.442513    0.638243
C       -1.818925    1.196423    1.362783
H       -2.710016    0.871512    0.833518
C       -1.870355    2.349037    2.147780
C        1.712276    2.304553    3.582384
H        1.571344    3.280427    4.061964
C        1.864777    1.264381    4.693474
H        2.688298    1.529997    5.364790
H        2.083591    0.277501    4.268692
H        0.957027    1.174786    5.296317
C        2.989406    2.352234    2.744374
H        3.222265    1.370098    2.318186
H        3.842779    2.644826    3.363679
H        2.925623    3.057599    1.909509
C       -3.153525    3.145191    2.278616
H       -3.208624    3.479531    3.324522
C       -3.151560    4.400198    1.404375
H       -4.112394    4.922507    1.482844
H       -3.001055    4.140072    0.350212
H       -2.371453    5.110199    1.695884
C       -4.406506    2.321259    2.008364
H       -4.509214    2.071164    0.946432
H       -5.298525    2.889139    2.291290
H       -4.409463    1.385275    2.575114
O        0.116119    3.647165    6.384932
C        0.221246    2.655062    7.260955
H        1.205034    2.580399    7.731923
C       -0.762999    1.777130    7.590032
H       -0.515709    1.020628    8.328771
C       -2.114443    1.816040    7.086530
H       -2.793921    1.091335    7.554907
C       -2.643703    2.659132    6.147955
C       -4.118907    2.588414    5.880902
H       -4.615991    3.531472    6.153485
H       -4.605530    1.789450    6.456970
H       -4.360116    2.417690    4.822803
 
85
Complex 5b
Al       -6.034390   -2.213505  -10.917995
O       -5.579001   -0.995292   -9.693110
N       -7.765837   -1.717842  -11.569733
N       -6.652580   -3.765685   -9.976214
C       -8.890893   -2.036690  -10.913808
C       -8.929143   -2.986587   -9.885154
H       -9.890451   -3.139302   -9.408678
C       -7.903137   -3.866263   -9.507598
C      -10.180254   -1.388290  -11.318046
H      -10.444530   -1.648000  -12.348267
H      -10.086337   -0.297422  -11.300291
H      -10.998918   -1.686519  -10.662682
C       -8.254990   -4.982051   -8.570520
H       -7.723351   -4.873495   -7.619906
H       -7.947470   -5.949177   -8.980975
H       -9.326062   -5.006568   -8.367980
C       -7.875950   -0.961083  -12.786885
C       -8.101606   -1.659228  -13.990022
C       -8.206099   -0.926942  -15.173978
H       -8.381859   -1.456675  -16.108601
C       -8.084493    0.456511  -15.177499
H       -8.169127    1.010548  -16.108218
C       -7.844684    1.125302  -13.985319
H       -7.735993    2.208168  -13.986397
C       -7.734803    0.438176  -12.773280
C       -8.216203   -3.170498  -14.043564
H       -8.102859   -3.561756  -13.024693
C       -7.097413   -3.768656  -14.894255
H       -7.151382   -3.413311  -15.929314
H       -7.172693   -4.861623  -14.919090
H       -6.109609   -3.501829  -14.504214
C       -9.581016   -3.619787  -14.562938
H      -10.401597   -3.231669  -13.951165
H       -9.656263   -4.712296  -14.565323
H       -9.747830   -3.277100  -15.590369
C       -7.447227    1.216820  -11.505977
H       -7.432843    0.514340  -10.664355
C       -8.518079    2.271463  -11.230745
H       -8.544176    3.030095  -12.021233
H       -8.315988    2.789830  -10.288125
H       -9.521192    1.837177  -11.164317
C       -6.067027    1.868181  -11.588215
H       -5.277804    1.129104  -11.756211
H       -5.833597    2.404395  -10.662194
H       -6.025649    2.594735  -12.408184
C       -5.701470   -4.794279   -9.652108
C       -5.051053   -4.797936   -8.404737
C       -4.157007   -5.836498   -8.129203
H       -3.646728   -5.850292   -7.168218
C       -3.899199   -6.831253   -9.059718
H       -3.204939   -7.633347   -8.825025
C       -4.510556   -6.782270  -10.306941
H       -4.276896   -7.544496  -11.044396
C       -5.408363   -5.764605  -10.633836
C       -5.215350   -3.682623   -7.391510
H       -6.020022   -3.018105   -7.729308
C       -3.929850   -2.855817   -7.332260
H       -3.094384   -3.468692   -6.974254
H       -4.041488   -2.012710   -6.642063
H       -3.654034   -2.458549   -8.313782
C       -5.564893   -4.198110   -5.996159
H       -6.460058   -4.828546   -5.989640
H       -5.739507   -3.363117   -5.310738
H       -4.747903   -4.794897   -5.575744
C       -6.050358   -5.707126  -12.008012
H       -6.136967   -4.644822  -12.281560
C       -7.465763   -6.287195  -12.004407
H       -7.458268   -7.331577  -11.671201
H       -7.894986   -6.263883  -13.013005
H       -8.140749   -5.727658  -11.349156
C       -5.204952   -6.378876  -13.083544
H       -4.173979   -6.012808  -13.073973
H       -5.623863   -6.182313  -14.074369
H       -5.177316   -7.467193  -12.960627
C       -4.480023   -2.310740  -12.035823
H       -4.301513   -2.933602  -12.913736
C       -3.437721   -1.508645  -11.660666
H       -2.513426   -1.532529  -12.247426
C       -3.394115   -0.591119  -10.549825
H       -2.484466   -0.014611  -10.407618
C       -4.406805   -0.366869   -9.658834
C       -4.292995    0.624166   -8.548372
H       -5.088881    1.374223   -8.626328
H       -3.327996    1.134965   -8.548967
H       -4.430359    0.131486   -7.579026

15
2,3-DiMeFuran
C       -2.962423    0.394959   -0.091644
C       -1.606235    0.390125   -0.130146
C       -1.188805    1.757684   -0.041952
C       -2.337489    2.493517    0.044262
O       -3.430176    1.668660    0.014758
H       -3.716278   -0.375448   -0.126450
H       -0.968209   -0.479011   -0.211706
C       -2.616781    3.939928    0.157700
H       -3.216050    4.307577   -0.682325
H       -3.166977    4.179299    1.074173
H       -1.681973    4.504228    0.172728
C        0.210900    2.263991   -0.044420
H        0.742188    1.986477   -0.961335
H        0.247102    3.354062    0.034115
H        0.791543    1.858479    0.791309

88
2,3-DiMeFuran_Int-1
H       -1.316227    2.679326    1.876239
C       -1.671900    3.231338    1.003985
H       -2.614069    3.724099    1.271826
H       -0.936325    4.016909    0.797023
C       -1.857638    2.345749   -0.230861
H       -0.904095    1.820358   -0.402749
C       -2.111813    3.231824   -1.443005
H       -2.226759    2.650098   -2.361799
H       -1.269449    3.917340   -1.582712
C        1.372210    0.374773    2.471116
C        2.616356    0.828905    3.177532
H        3.095109    1.642822    2.622441
H        3.358226    0.024836    3.231449
H        2.400793    1.175433    4.189150
H        3.195015    3.598109    0.534647
H        1.961772    4.292318   -0.530326
H        3.457506    3.654867   -1.210808
C        2.029107    2.126429   -0.584832
C        1.360805    1.997040   -1.954368
H        0.769109    1.075169   -2.027823
H        2.105082    1.967748   -2.758801
C        4.186414    0.933800   -1.087799
H        4.401252    1.731301   -1.796428
C        5.087553   -0.110387   -0.932240
H        6.005783   -0.131336   -1.512598
C        4.805915   -1.131717   -0.033557
H        5.507326   -1.955444    0.081755
C        3.630159   -1.131708    0.719426
H        5.364379   -3.017953    1.976265
C        4.510882   -2.641039    2.549998
H        4.232844   -3.423382    3.262968
C        2.725052   -0.064602    0.549980
C        2.996618    0.979980   -0.356492
H        1.243685    2.063273    0.180982
H        2.490721   -2.008623    2.289336
C        3.331168   -2.294564    1.645046
C        2.893106   -3.514997    0.835055
H        2.020584   -3.286673    0.211803
H        2.635988   -4.353369    1.491029
H        3.697370   -3.845015    0.167540
C       -0.411759   -0.568102   -3.926304
C       -1.729506   -0.586236   -3.555624
H       -3.320322    0.954908   -3.957384
C       -1.291835    1.292017   -4.695604
H       -1.229101    2.232656   -5.220552
Al       -0.014417   -0.853016    0.053649
N        1.457582   -0.085844    1.219193
H        4.859522   -1.773572    3.120404
H        0.687067    2.837913   -2.153295
C        2.700919    3.489565   -0.435953
C        0.154952    0.476022    3.158567
H        0.208338    0.792356    4.194270
C       -1.127596    0.356225    2.607171
C       -2.301192    0.684087    3.485673
H       -1.980788    1.022505    4.472161
H       -2.945480   -0.193036    3.612478
H       -2.928501    1.458696    3.033027
H       -2.371343   -2.010115    2.257929
C       -3.296587   -2.164377    1.688566
C       -3.044980   -3.311723    0.709187
H       -2.210821   -3.079913    0.036515
H       -2.809979   -4.240254    1.240103
H       -3.930200   -3.493127    0.087936
C       -4.399587   -2.530005    2.678841
H       -4.622685   -1.708940    3.368483
H       -4.110566   -3.401693    3.273998
H       -5.333075   -2.785935    2.166189
C       -3.598610   -0.889514    0.926333
C       -2.644852    0.133539    0.772654
C       -2.911367    1.269230   -0.028645
C       -2.293787    0.628288   -4.063007
C       -4.164200    1.364572   -0.637677
H       -4.389245    2.224823   -1.261426
C       -5.124052    0.371093   -0.477335
H       -6.090506    0.464674   -0.965001
C       -4.836700   -0.745964    0.292994
H       -5.578896   -1.534670    0.397653
N       -1.332764    0.001498    1.333470
H       -3.004289    3.854139   -1.308984
O       -0.135523    0.579532   -4.626038
C        0.719207   -1.499815   -3.739874
H        1.109460   -1.864734   -4.697128
H        1.551580   -1.026255   -3.203324
H        0.402002   -2.356479   -3.142146
C       -2.453369   -1.643816   -2.799220
H       -1.791672   -2.473027   -2.534067
H       -2.869614   -1.255313   -1.860821
H       -3.291539   -2.050974   -3.377245

88
2,3-DiMeFuran_TS-1
H        1.996896   -3.220866    1.518325
C        2.220937   -3.606184    0.520503
H        3.244653   -3.998599    0.529801
H        1.543721   -4.447554    0.338517
C        2.057413   -2.539588   -0.564850
H        1.052288   -2.109914   -0.445276
C        2.123202   -3.196027   -1.940333
H        2.096254   -2.462317   -2.752383
H        1.277876   -3.879457   -2.072629
C       -1.174220   -1.047724    2.122242
C       -2.365392   -1.650507    2.812958
H       -3.034487   -0.871170    3.193517
H       -2.058959   -2.272980    3.654751
H       -2.961928   -2.252670    2.121443
H       -1.524026   -3.278894    0.639536
H       -1.086117   -4.212558   -0.792742
H       -2.790742   -4.005331   -0.366966
C       -1.870917   -2.239822   -1.254009
C       -2.031906   -2.595435   -2.725906
H       -2.102586   -1.696623   -3.344748
H       -2.921424   -3.209732   -2.906702
C       -4.166633   -1.167021   -1.360704
H       -4.398100   -1.808412   -2.206379
C       -5.117197   -0.256650   -0.912222
H       -6.085572   -0.195092   -1.401184
C       -4.819619    0.582235    0.152187
H       -5.557126    1.308537    0.487365
C       -3.581175    0.523820    0.799735
H       -5.324177    1.995406    2.530305
C       -4.411944    1.561065    2.953211
H       -4.123019    2.187367    3.802848
C       -2.636462   -0.415816    0.341861
C       -2.913774   -1.259110   -0.754656
H       -0.897406   -1.744487   -1.149858
H       -2.375632    1.176655    2.436992
C       -3.286766    1.503538    1.921276
C       -3.005878    2.897468    1.359829
H       -2.138032    2.882345    0.690917
H       -2.805010    3.610143    2.166964
H       -3.865883    3.268926    0.789612
C       -0.886857    1.918117   -2.012703
C        0.363919    2.453779   -2.473317
H        2.284639    1.422487   -2.789155
C        0.502970    0.225082   -2.128070
H        0.713879   -0.779557   -2.497976
Al        0.045547    0.639310   -0.012549
N       -1.327879   -0.467588    0.925065
H       -4.674340    0.569590    3.337550
H       -1.169841   -3.176833   -3.069008
C       -1.817442   -3.501439   -0.391567
C        0.057386   -1.128945    2.792210
H        0.036863   -1.569132    3.782844
C        1.319121   -0.815301    2.271390
C        2.531636   -1.109741    3.107106
H        2.272144   -1.646516    4.020960
H        3.027629   -0.172062    3.385097
H        3.273360   -1.691802    2.552481
H        2.405461    1.790596    1.956845
C        3.278272    2.030208    1.335400
C        2.866329    3.151068    0.379383
H        2.031235    2.841128   -0.260192
H        2.558151    4.047836    0.927661
H        3.700186    3.426435   -0.278170
C        4.402140    2.486235    2.261347
H        4.726426    1.686384    2.934973
H        4.078297    3.333684    2.873419
H        5.282007    2.815254    1.697771
C        3.637856    0.789963    0.544096
C        2.750796   -0.294016    0.429740
C        3.046282   -1.398666   -0.401222
C        1.216867    1.386707   -2.598790
C        4.270024   -1.410340   -1.072370
H        4.518356   -2.252459   -1.713390
C        5.169969   -0.357202   -0.947787
H        6.116168   -0.384015   -1.481263
C        4.847588    0.734706   -0.154209
H        5.541975    1.568922   -0.077135
N        1.468717   -0.268625    1.062228
H        3.034273   -3.792117   -2.065104
O       -0.886950    0.557479   -2.305095
C       -2.217495    2.575235   -2.102730
H       -2.178862    3.577597   -1.667158
H       -2.543167    2.679097   -3.147954
H       -2.982426    2.003156   -1.569304
C        0.657503    3.906273   -2.600191
H        0.020159    4.398879   -3.344678
H        0.485349    4.427092   -1.648177
H        1.699033    4.080471   -2.883158

88
2,3-DiMeFuran_Int-2
Al       -6.003862   -2.308051  -10.915295
O       -3.800846   -2.434617  -10.484796
N       -7.743135   -1.721907  -11.560252
N       -6.737357   -3.692867   -9.780697
C       -8.923970   -2.070593  -11.035564
C       -9.044310   -3.016901  -10.008734
H      -10.051304   -3.216821   -9.659556
C       -8.036172   -3.837472   -9.484087
C      -10.191627   -1.457324  -11.557459
H      -10.128876   -1.250889  -12.629037
H      -10.393438   -0.500825  -11.062837
H      -11.045516   -2.109882  -11.367998
C       -8.477564   -4.978298   -8.614010
H       -7.737764   -5.224019   -7.848887
H       -8.616060   -5.882802   -9.217024
H       -9.434320   -4.753830   -8.138827
C       -7.663636   -0.770465  -12.631026
C       -7.307081   -1.246414  -13.912301
C       -7.107734   -0.314958  -14.931313
H       -6.827662   -0.660841  -15.922227
C       -7.254233    1.048144  -14.698359
H       -7.086227    1.758877  -15.502714
C       -7.615233    1.496938  -13.436681
H       -7.724736    2.564287  -13.255111
C       -7.826925    0.605385  -12.380474
C       -7.187231   -2.736316  -14.173094
H       -6.712849   -3.187138  -13.289261
C       -6.310300   -3.082127  -15.368125
H       -6.770278   -2.780711  -16.316112
H       -6.153215   -4.163890  -15.418606
H       -5.329236   -2.602318  -15.301761
C       -8.567814   -3.378885  -14.319467
H       -9.176088   -3.253025  -13.418728
H       -8.477688   -4.454371  -14.508131
H       -9.116298   -2.937437  -15.159648
C       -8.184772    1.156003  -11.012764
H       -8.463287    0.318665  -10.363086
C       -9.370993    2.116908  -11.077582
H       -9.115240    3.031072  -11.623907
H       -9.679727    2.418963  -10.071920
H      -10.236091    1.672175  -11.580333
C       -6.979662    1.833138  -10.364928
H       -6.153601    1.125882  -10.250794
H       -7.233826    2.224917   -9.374434
H       -6.623256    2.671507  -10.975200
C       -5.836954   -4.770057   -9.470207
C       -4.887160   -4.602750   -8.444788
C       -3.998945   -5.648819   -8.191888
H       -3.262472   -5.540246   -7.400604
C       -4.029648   -6.817916   -8.942179
H       -3.324494   -7.617749   -8.733543
C       -4.954055   -6.953566   -9.967837
H       -4.961534   -7.859689  -10.570430
C       -5.873215   -5.940931  -10.254318
C       -4.848752   -3.334871   -7.617615
H       -5.217928   -2.522839   -8.256927
C       -3.440311   -2.954635   -7.180282
H       -3.029341   -3.665799   -6.455026
H       -3.447068   -1.974898   -6.691813
H       -2.766023   -2.902053   -8.039388
C       -5.786994   -3.430872   -6.414369
H       -6.827540   -3.581446   -6.718827
H       -5.747742   -2.514325   -5.816166
H       -5.504939   -4.266218   -5.762822
C       -6.820387   -6.125256  -11.428022
H       -7.557529   -5.311863  -11.421039
C       -7.585287   -7.446331  -11.354179
H       -6.913566   -8.303604  -11.470892
H       -8.328220   -7.506960  -12.155767
H       -8.106919   -7.574059  -10.400138
C       -6.058390   -6.037033  -12.751297
H       -5.550967   -5.073390  -12.854013
H       -6.736749   -6.162879  -13.602950
H       -5.296720   -6.822613  -12.814107
C       -4.278334   -2.872785  -11.821683
H       -3.861521   -3.855570  -12.048848
C       -3.902910   -1.716110  -12.671793
H       -3.706496   -1.750678  -13.739554
C       -3.988735   -0.608722  -11.903993
C       -4.393523   -1.067847  -10.533496
C       -3.924808   -0.248585   -9.365787
H       -4.353927   -0.567128   -8.411009
H       -2.830957   -0.298685   -9.273069
H       -4.191298    0.804292   -9.505418
C       -3.848492    0.814375  -12.306198
H       -3.070894    1.335785  -11.732378
H       -3.601156    0.905583  -13.367678
H       -4.780701    1.373335  -12.143504

88
2,3-DiMeFuran_TS-2
Al       -5.926889   -2.371555  -10.937197
O       -4.140954   -2.280445  -10.378525
N       -7.688616   -1.816408  -11.591031
N       -6.644746   -3.807269   -9.898911
C       -8.848319   -2.115367  -11.009651
C       -8.940551   -3.059171   -9.971106
H       -9.928143   -3.215043   -9.551475
C       -7.924692   -3.886930   -9.489071
C      -10.123156   -1.451270  -11.441163
H      -10.961146   -2.149602  -11.384940
H      -10.056506   -1.051201  -12.455321
H      -10.356438   -0.614598  -10.772957
C       -8.304127   -4.936664   -8.488004
H       -7.774267   -4.779519   -7.543567
H       -8.015405   -5.934127   -8.834097
H       -9.376906   -4.927566   -8.292714
C       -7.604491   -0.885387  -12.678260
C       -7.341395   -1.408929  -13.964097
C       -7.103144   -0.516208  -15.008394
H       -6.896285   -0.900375  -16.003554
C       -7.110584    0.858119  -14.793522
H       -6.907616    1.538970  -15.615562
C       -7.388534    1.354474  -13.529514
H       -7.406741    2.430332  -13.365297
C       -7.646028    0.502708  -12.450038
C       -7.364270   -2.906470  -14.202995
H       -6.905043   -3.381133  -13.324427
C       -6.565522   -3.344151  -15.423653
H       -7.045291   -3.036484  -16.359621
H       -6.485270   -4.435913  -15.451343
H       -5.551080   -2.931529  -15.418431
C       -8.799303   -3.428152  -14.295773
H       -9.358712   -3.252382  -13.372197
H       -8.808945   -4.506740  -14.486966
H       -9.339491   -2.938927  -15.114446
C       -7.980970    1.116653  -11.103728
H       -8.169603    0.305194  -10.390188
C       -9.243835    1.976503  -11.201788
H       -9.065556    2.860773  -11.823757
H       -9.551011    2.332076  -10.212817
H      -10.084132    1.434675  -11.646182
C       -6.831621    1.953854  -10.546008
H       -5.941681    1.344519  -10.379550
H       -7.116355    2.411599   -9.592948
H       -6.564265    2.764938  -11.233131
C       -5.731530   -4.841285   -9.489412
C       -5.055993   -4.758852   -8.259142
C       -4.189052   -5.799380   -7.913009
H       -3.657676   -5.747104   -6.964669
C       -3.986840   -6.881219   -8.756108
H       -3.310898   -7.681209   -8.466860
C       -4.634914   -6.929005   -9.985494
H       -4.450194   -7.766097  -10.652547
C       -5.507919   -5.913653  -10.381973
C       -5.200370   -3.580174   -7.316069
H       -5.960207   -2.904204   -7.729765
C       -3.885518   -2.804407   -7.217550
H       -3.108716   -3.424613   -6.754484
H       -4.010905   -1.914946   -6.590349
H       -3.536336   -2.498253   -8.206728
C       -5.650193   -4.010322   -5.919139
H       -6.581740   -4.585530   -5.926669
H       -5.802407   -3.136267   -5.278186
H       -4.890042   -4.635405   -5.437349
C       -6.176490   -5.950344  -11.748012
H       -6.146950   -4.920781  -12.139045
C       -7.649193   -6.364405  -11.691902
H       -7.762797   -7.331466  -11.188055
H       -8.049564   -6.473512  -12.705786
H       -8.276203   -5.632939  -11.176650
C       -5.448798   -6.838698  -12.751576
H       -4.375529   -6.632012  -12.792828
H       -5.861085   -6.684882  -13.754031
H       -5.575626   -7.901310  -12.515378
C       -4.490280   -2.511872  -12.335780
C       -4.068987   -1.187213  -12.732743
C       -4.248394   -0.283631  -11.720467
H       -4.074994    0.786721  -11.834256
C       -4.638872   -0.878115  -10.462489
C       -3.779952   -3.710750  -12.859049
H       -3.747310   -4.493974  -12.094592
H       -4.340633   -4.134561  -13.705725
H       -2.754748   -3.516869  -13.197568
H       -4.422970   -0.312285   -9.554639
C       -3.442411   -0.892555  -14.057267
H       -3.264930    0.180212  -14.172216
H       -2.478469   -1.401817  -14.188098
H       -4.078433   -1.205841  -14.896957

88
2,3-DiMeFuran_TS-2'
Al       -5.981011   -2.279287  -10.913429
O       -4.216617   -2.206071  -10.297712
N       -7.747494   -1.716248  -11.518398
N       -6.702821   -3.702629   -9.841496
C       -8.924812   -2.183874  -11.099276
C       -9.032785   -3.129986  -10.069412
H      -10.036992   -3.381407   -9.747242
C       -7.992505   -3.880139   -9.513409
C      -10.197154   -1.764083  -11.776221
H      -10.432890   -2.478086  -12.574268
H      -10.125680   -0.777058  -12.236608
H      -11.035265   -1.777579  -11.075999
C       -8.359123   -4.950242   -8.528165
H       -9.441162   -5.039158   -8.424784
H       -7.933329   -4.722736   -7.545487
H       -7.948483   -5.921860   -8.818101
C       -7.679741   -0.820193  -12.636786
C       -7.669733   -1.350891  -13.939865
C       -7.480225   -0.471447  -15.009308
H       -7.461171   -0.868175  -16.022771
C       -7.311191    0.888539  -14.797439
H       -7.159977    1.557508  -15.640124
C       -7.339528    1.397416  -13.503003
H       -7.208752    2.464921  -13.349243
C       -7.518211    0.562906  -12.397931
C       -7.858675   -2.830149  -14.222396
H       -8.037455   -3.345354  -13.269008
C       -6.613909   -3.452707  -14.853032
H       -6.378236   -2.975769  -15.811294
H       -6.773887   -4.519636  -15.045934
H       -5.738367   -3.347829  -14.204819
C       -9.072655   -3.071010  -15.120949
H       -9.979860   -2.603177  -14.725956
H       -9.264363   -4.143028  -15.235410
H       -8.908361   -2.660401  -16.123438
C       -7.559085    1.124489  -10.986631
H       -6.981437    0.431858  -10.358149
C       -8.982632    1.184142  -10.426276
H       -9.641727    1.757343  -11.088971
H       -8.985476    1.678725   -9.449478
H       -9.421119    0.194221  -10.286939
C       -6.923054    2.503693  -10.858828
H       -5.917437    2.543332  -11.288062
H       -6.844555    2.782142   -9.803657
H       -7.525534    3.276493  -11.350200
C       -5.757229   -4.712026   -9.442171
C       -5.104968   -4.639383   -8.199687
C       -4.214900   -5.662329   -7.862067
H       -3.703076   -5.619236   -6.902529
C       -3.965907   -6.716460   -8.728073
H       -3.273400   -7.504559   -8.445368
C       -4.587540   -6.749392   -9.970890
H       -4.365443   -7.562456  -10.656556
C       -5.482665   -5.750425  -10.359764
C       -5.298624   -3.486111   -7.235438
H       -6.052214   -2.810826   -7.662604
C       -3.996793   -2.699873   -7.072043
H       -3.229636   -3.322597   -6.596887
H       -4.151096   -1.825259   -6.430266
H       -3.616161   -2.367210   -8.041016
C       -5.794928   -3.954943   -5.867246
H       -6.720526   -4.536739   -5.925382
H       -5.977661   -3.099981   -5.208610
H       -5.047651   -4.588060   -5.375808
C       -6.130973   -5.789566  -11.735831
H       -6.268692   -4.748900  -12.062103
C       -7.516854   -6.437055  -11.720279
H       -7.467905   -7.462064  -11.334251
H       -7.926538   -6.482941  -12.736253
H       -8.230938   -5.878008  -11.109337
C       -5.254844   -6.472429  -12.781465
H       -4.234341   -6.077170  -12.782747
H       -5.674729   -6.325567  -13.781072
H       -5.191833   -7.554204  -12.619136
C       -4.490725   -2.735125  -12.151453
H       -4.017721   -3.710972  -12.304799
C       -3.885944   -1.587635  -12.744107
H       -3.266860   -1.617459  -13.637082
C       -4.032084   -0.466688  -11.966687
C       -4.587737   -0.787708  -10.658840
C       -3.615428    0.906634  -12.360868
H       -2.886542    1.339306  -11.664346
H       -3.185318    0.918917  -13.365318
H       -4.476237    1.587680  -12.373326
C       -4.318104    0.150053   -9.519356
H       -4.890178   -0.108392   -8.621907
H       -3.254232    0.150740   -9.236103
H       -4.589330    1.177120   -9.790966
 
88
Complex 4c
Al       -6.019674   -2.207935  -10.902808
O       -5.725331   -0.937092   -9.680912
N       -7.720742   -1.731375  -11.679401
N       -6.688518   -3.769899  -10.019643
C       -8.866358   -2.032656  -11.053103
C       -8.934283   -2.917959   -9.964118
H       -9.903713   -3.018445   -9.489973
C       -7.931539   -3.785642   -9.514830
C      -10.155482   -1.439488  -11.537410
H      -10.267803   -1.579825  -12.617174
H      -10.179276   -0.358942  -11.366992
H      -11.010653   -1.887391  -11.030572
C       -8.275609   -4.767935   -8.435369
H       -7.726639   -4.516036   -7.520265
H       -7.974786   -5.785461   -8.699625
H       -9.342915   -4.758975   -8.211259
C       -7.768971   -0.893929  -12.848309
C       -7.626010   -1.506216  -14.111746
C       -7.702665   -0.704758  -15.251413
H       -7.600861   -1.161892  -16.231658
C       -7.895261    0.668203  -15.151914
H       -7.954677    1.276677  -16.050073
C       -7.984555    1.259597  -13.901059
H       -8.096856    2.338984  -13.821634
C       -7.916955    0.500757  -12.728631
C       -7.393214   -2.999222  -14.221510
H       -6.731686   -3.271895  -13.388058
C       -6.681344   -3.409379  -15.504250
H       -7.331076   -3.312328  -16.381379
H       -6.375614   -4.458928  -15.445866
H       -5.784715   -2.808312  -15.680936
C       -8.684240   -3.801413  -14.051839
H       -9.131325   -3.664541  -13.062119
H       -8.488626   -4.873241  -14.175339
H       -9.425825   -3.510512  -14.804835
C       -7.921660    1.215154  -11.391795
H       -7.963435    0.463651  -10.594380
C       -9.108552    2.164403  -11.230793
H       -9.057806    2.989579  -11.949776
H       -9.110907    2.608626  -10.230763
H      -10.073633    1.668947  -11.378418
C       -6.614931    1.992054  -11.223034
H       -5.738791    1.352966  -11.362667
H       -6.551492    2.434400  -10.223143
H       -6.555200    2.806960  -11.954257
C       -5.807174   -4.870039   -9.740604
C       -4.970834   -4.848633   -8.611852
C       -4.119181   -5.936556   -8.398837
H       -3.462033   -5.928844   -7.531545
C       -4.093861   -7.013063   -9.273102
H       -3.426463   -7.850615   -9.089670
C       -4.916901   -7.011130  -10.393584
H       -4.882735   -7.850006  -11.083717
C       -5.780707   -5.946083  -10.653940
C       -4.928220   -3.670636   -7.661539
H       -5.743774   -2.985882   -7.923948
C       -3.616822   -2.906884   -7.842090
H       -2.763592   -3.527859   -7.543793
H       -3.603807   -1.999178   -7.229960
H       -3.465435   -2.608784   -8.884354
C       -5.110134   -4.092906   -6.205354
H       -6.032278   -4.663452   -6.051074
H       -5.143172   -3.216165   -5.551337
H       -4.279880   -4.720764   -5.863099
C       -6.677101   -5.959117  -11.878364
H       -6.829766   -4.912553  -12.176383
C       -8.059168   -6.540061  -11.568360
H       -7.970825   -7.545499  -11.140359
H       -8.658328   -6.618733  -12.482038
H       -8.622177   -5.920402  -10.865221
C       -6.064359   -6.697183  -13.064347
H       -5.043672   -6.363811  -13.275732
H       -6.669162   -6.532746  -13.962866
H       -6.034766   -7.779947  -12.899353
C       -4.359850   -2.337765  -11.876864
C       -3.398017   -1.409090  -11.543595
C       -3.547871   -0.390397  -10.522335
C       -4.605259   -0.226848   -9.683741
H       -2.713831    0.290863  -10.373024
H       -4.573980    0.556124   -8.920941
C       -4.005093   -3.386182  -12.899028
H       -3.753898   -2.955466  -13.880500
H       -3.127875   -3.978809  -12.597555
H       -4.814187   -4.103469  -13.072433
C       -2.055226   -1.439299  -12.230520
H       -1.522598   -2.375398  -12.020701
H       -2.158875   -1.392010  -13.320908
H       -1.409926   -0.614356  -11.918153
 
88
Complex 5c
Al       -6.050009   -2.233322  -10.919528
O       -5.587671   -0.989389   -9.729964
N       -7.749686   -1.730183  -11.649510
N       -6.734944   -3.724511   -9.932751
C       -8.908206   -2.012875  -11.040338
C       -9.003271   -2.917198   -9.971746
H       -9.986746   -3.039327   -9.533107
C       -8.004938   -3.783908   -9.508548
C      -10.174983   -1.378378  -11.529808
H      -10.292657   -1.521438  -12.608736
H      -10.154348   -0.295913  -11.368357
H      -11.046996   -1.788633  -11.019756
C       -8.398734   -4.848985   -8.530600
H       -7.745170   -4.830527   -7.652353
H       -8.281196   -5.845332   -8.969452
H       -9.433760   -4.731392   -8.208725
C       -7.761673   -0.905360  -12.826840
C       -7.639514   -1.536847  -14.082603
C       -7.681744   -0.739167  -15.227399
H       -7.597730   -1.204610  -16.205066
C       -7.814698    0.641672  -15.139353
H       -7.847377    1.243670  -16.043238
C       -7.875009    1.248291  -13.894086
H       -7.936283    2.332447  -13.823442
C       -7.841373    0.494899  -12.717223
C       -7.465250   -3.041092  -14.188113
H       -6.833456   -3.354326  -13.343265
C       -6.747309   -3.464840  -15.463785
H       -7.367801   -3.308472  -16.353139
H       -6.507067   -4.531207  -15.428238
H       -5.813224   -2.912583  -15.603586
C       -8.795474   -3.784336  -14.053946
H       -9.265630   -3.618695  -13.079574
H       -8.646879   -4.864774  -14.166132
H       -9.501004   -3.464577  -14.829724
C       -7.805626    1.213205  -11.383099
H       -7.880516    0.466833  -10.583183
C       -8.947432    2.215298  -11.219945
H       -8.868051    3.031171  -11.946903
H       -8.922500    2.667690  -10.223818
H       -9.933400    1.758741  -11.355070
C       -6.461934    1.926516  -11.219944
H       -5.618630    1.241638  -11.351188
H       -6.381605    2.377944  -10.225247
H       -6.359342    2.728210  -11.960766
C       -5.853804   -4.815932   -9.619582
C       -5.002470   -4.748047   -8.501907
C       -4.152938   -5.829348   -8.252195
H       -3.489483   -5.787278   -7.390434
C       -4.138582   -6.944487   -9.078440
H       -3.471250   -7.774838   -8.864988
C       -4.976774   -6.988041  -10.184906
H       -4.959053   -7.855404  -10.842390
C       -5.842342   -5.932858  -10.478531
C       -4.964793   -3.548016   -7.577742
H       -5.708937   -2.821941   -7.924690
C       -3.596979   -2.868237   -7.635966
H       -2.810143   -3.537438   -7.268441
H       -3.586198   -1.970260   -7.008763
H       -3.334511   -2.570461   -8.656011
C       -5.305289   -3.931729   -6.138208
H       -6.285379   -4.413600   -6.057888
H       -5.315180   -3.046650   -5.494340
H       -4.566234   -4.627946   -5.725609
C       -6.715760   -6.016054  -11.715772
H       -7.327779   -5.106730  -11.769738
C       -7.665757   -7.211479  -11.663714
H       -7.113861   -8.157842  -11.639929
H       -8.313486   -7.232321  -12.546366
H       -8.309850   -7.186441  -10.778900
C       -5.858188   -6.069253  -12.978898
H       -5.207103   -5.192351  -13.059172
H       -6.489175   -6.111526  -13.873902
H       -5.217982   -6.958482  -12.986501
C       -4.499862   -2.334117  -12.034679
H       -4.319659   -2.954588  -12.913777
C       -3.479308   -1.487174  -11.700047
H       -2.572012   -1.493390  -12.316473
C       -3.406185   -0.542503  -10.607356
C       -4.422050   -0.348402   -9.702833
C       -4.287447    0.632734   -8.578366
H       -3.413052    0.415764   -7.952601
H       -4.149748    1.656781   -8.947768
H       -5.181723    0.606860   -7.953063
C       -2.140298    0.253380  -10.439871
H       -1.435443    0.037846  -11.247818
H       -2.314115    1.337729  -10.445584
H       -1.622060    0.032284   -9.495782

13
2-MeOFuran
C       -2.892702    0.428402    0.174527
C       -1.651265    0.393146   -0.370792
C       -1.089990    1.699169   -0.233452
C       -2.051249    2.434251    0.394444
O       -3.154311    1.696217    0.655709
H       -3.688377   -0.284091    0.309959
H       -1.181543   -0.468104   -0.823508
O       -2.048832    3.718429    0.767311
C       -3.231257    4.188143    1.404002
H       -3.047329    5.237377    1.630227
H       -4.101200    4.095839    0.745843
H       -3.431222    3.637189    2.328587
H       -0.121343    2.052111   -0.548540

86
2-MeOFuran_Int-1
H        1.261459   -2.719601   -2.413452
C        1.737448   -2.016864   -3.101487
H        2.701796   -2.438762   -3.409000
H        1.103371   -1.958054   -3.992831
C        1.928199   -0.628125   -2.486415
H        0.956457   -0.310299   -2.078643
C        2.312902    0.358461   -3.585414
H        2.575921    1.343272   -3.187999
H        1.479613    0.485931   -4.285308
C       -1.668534   -2.325516   -0.185561
C       -2.928936   -3.027653   -0.606391
H       -3.683171   -3.006117    0.187319
H       -2.735167   -4.069056   -0.867462
H       -3.381308   -2.524635   -1.467387
H       -1.511281   -1.485806   -2.605105
H       -0.906790   -0.461604   -3.908452
H       -2.645467   -0.749037   -3.752154
C       -1.844900    0.659986   -2.302661
C       -1.897499    1.913076   -3.165898
H       -1.976033    2.821618   -2.561387
H       -2.740945    1.893919   -3.865319
C       -4.172977    1.275352   -1.501799
H       -4.274290    1.916283   -2.372649
C       -5.215171    1.203630   -0.585256
H       -6.124001    1.775979   -0.749158
C       -5.079130    0.421169    0.552210
H       -5.880744    0.396951    1.287120
C       -3.921831   -0.326455    0.782808
H       -5.859124   -1.228223    2.698264
C       -5.013151   -1.883242    2.464130
H       -4.824839   -2.491787    3.353941
C       -2.891748   -0.278777   -0.176975
C       -2.992748    0.553647   -1.314176
H       -0.918745    0.733591   -1.704611
H       -2.938853   -1.794885    1.977812
C       -3.767787   -1.085539    2.086853
C       -3.387051   -0.115366    3.206294
H       -2.468471    0.430489    2.962094
H       -3.230974   -0.645595    4.151877
H       -4.179686    0.625343    3.361967
C        0.798474    3.633531    0.648000
C        2.082925    3.165878    0.643965
H        3.185939    2.191780   -1.052509
C        1.128390    2.855746   -1.357472
H        0.808271    2.696512   -2.374966
Al       -0.162593    0.157258    0.751860
N       -1.676877   -1.007103    0.030606
H       -5.333734   -2.553245    1.659071
H       -0.988912    1.985393   -3.773652
C       -1.721928   -0.582652   -3.185174
C       -0.508925   -3.103730   -0.053235
H       -0.630440   -4.175860   -0.160287
C        0.804835   -2.633953    0.063918
C        1.911269   -3.651692    0.060211
H        1.523990   -4.662731   -0.075321
H        2.459881   -3.614285    1.008465
H        2.647733   -3.447817   -0.722824
H        1.872947   -1.486513    2.473069
C        2.889755   -1.074222    2.509194
C        2.827948    0.239973    3.288276
H        2.149360    0.949802    2.801246
H        2.475674    0.073960    4.311981
H        3.819661    0.704953    3.346098
C        3.781432   -2.084216    3.229026
H        3.858049   -3.029770    2.682178
H        3.390880   -2.303336    4.227694
H        4.799540   -1.699985    3.356467
C        3.341903   -0.823105    1.084880
C        2.471333   -0.944676   -0.013221
C        2.902484   -0.627644   -1.321699
C        2.287174    2.659610   -0.674454
C        4.239357   -0.273614   -1.511712
H        4.591827   -0.041709   -2.513663
C        5.118899   -0.176533   -0.438348
H        6.153357    0.111036   -0.605239
C        4.662029   -0.427713    0.847113
H        5.342006   -0.325421    1.690854
N        1.104843   -1.332489    0.167313
H        3.166429    0.001129   -4.172782
O        0.203707    3.480058   -0.548454
H        2.773572    3.149307    1.473438
C        0.543507    4.098554    2.879798
H        1.481647    4.662376    2.963555
H       -0.201391    4.529999    3.546885
H        0.725709    3.049260    3.147428
O        0.008736    4.187953    1.569424

86
2-MeOFuran_TS-1
H       -1.836538    3.207570    1.544757
C       -2.043185    3.644693    0.563575
H       -3.051187    4.074845    0.589933
H       -1.334083    4.466196    0.416868
C       -1.919957    2.613502   -0.559848
H       -0.932270    2.142922   -0.456248
C       -1.957287    3.303436   -1.918305
H       -1.917403    2.586273   -2.744610
H       -1.102305    3.980355   -2.018637
C        1.294548    0.726305    2.193461
C        2.514553    1.091631    2.989077
H        3.150815    0.212696    3.140438
H        2.246743    1.496295    3.965946
H        3.131607    1.822588    2.457513
H        1.606777    3.139799    1.279236
H        1.278863    4.393267    0.082594
H        2.949347    4.032586    0.538916
C        2.045285    2.558079   -0.786121
C        2.272778    3.261076   -2.119338
H        2.390142    2.547827   -2.941067
H        3.165621    3.896201   -2.099999
C        4.326935    1.493891   -1.093215
H        4.598178    2.325996   -1.736937
C        5.244711    0.472970   -0.874763
H        6.226828    0.515681   -1.337411
C        4.891942   -0.611184   -0.085137
H        5.597839   -1.426914    0.057452
C        3.637165   -0.686756    0.525435
H        5.272877   -2.565219    1.904968
C        4.321438   -2.283287    2.368991
H        3.991139   -3.136735    2.969348
C        2.733163    0.373399    0.324928
C        3.057363    1.460806   -0.514305
H        1.064126    2.068117   -0.836468
H        2.325046   -1.734284    1.838794
C        3.272069   -1.926223    1.318274
C        3.046619   -3.103126    0.367474
H        2.310140   -2.863790   -0.406005
H        2.698014   -3.987118    0.913741
H        3.980464   -3.370962   -0.140735
C        0.088752   -2.113087   -2.209833
C       -1.278483   -1.849199   -2.552876
H       -2.279644    0.098368   -2.750445
C       -0.078081    0.041202   -2.277215
H        0.295241    0.984266   -2.675740
Al        0.007757   -0.579772   -0.139233
N        1.428518    0.339062    0.920241
H        4.528033   -1.452202    3.051655
H        1.425755    3.913264   -2.354431
C        1.968127    3.582973    0.346302
C        0.051734    0.818925    2.839505
H        0.072667    1.116760    3.881611
C       -1.214878    0.687264    2.254194
C       -2.414367    1.001785    3.101311
H       -2.128406    1.488134    4.034960
H       -2.953451    0.079482    3.348033
H       -3.127766    1.639253    2.571077
H       -2.413073   -1.728838    1.912729
C       -3.336701   -1.903058    1.345942
C       -3.101210   -3.126873    0.461897
H       -2.244336   -2.968348   -0.200761
H       -2.903646   -4.016787    1.069445
H       -3.979080   -3.334826   -0.161793
C       -4.462717   -2.172083    2.343266
H       -4.676831   -1.299498    2.969180
H       -4.205462   -3.007201    3.002275
H       -5.393963   -2.438842    1.831573
C       -3.609484   -0.669971    0.507205
C       -2.679868    0.377900    0.385660
C       -2.949321    1.508595   -0.416979
C       -1.371239   -0.484428   -2.651983
C       -4.177746    1.577573   -1.074402
H       -4.404800    2.442689   -1.692408
C       -5.106151    0.546435   -0.969495
H       -6.052819    0.610202   -1.498870
C       -4.816792   -0.565084   -0.190803
H       -5.541441   -1.373732   -0.115730
N       -1.386096    0.290620    0.989383
H       -2.859279    3.911963   -2.047734
O        0.844781   -1.035701   -2.571351
H       -2.078112   -2.577917   -2.579311
C        0.094855   -4.362887   -1.691889
H       -0.861019   -4.592511   -2.182032
H        0.755954   -5.226037   -1.774705
H       -0.095766   -4.132737   -0.631447
O        0.760877   -3.281922   -2.309499

86
2-MeOFuran_Int-2
Al       -6.017652   -2.359867  -10.910848
O       -3.759636   -2.421742  -10.582774
N       -7.729937   -1.746483  -11.538623
N       -6.742717   -3.776865   -9.837812
C       -8.911667   -2.070873  -11.004808
C       -9.041216   -3.053840  -10.013593
H      -10.045745   -3.238781   -9.650119
C       -8.041258   -3.909056   -9.529339
C      -10.157082   -1.379090  -11.473002
H      -10.125337   -1.177011  -12.547147
H      -10.263998   -0.409084  -10.974356
H      -11.046083   -1.968667  -11.243939
C       -8.483862   -5.063344   -8.678810
H       -7.757404   -5.298600   -7.897185
H       -8.586710   -5.967312   -9.290141
H       -9.455441   -4.860760   -8.225174
C       -7.622282   -0.806913  -12.616901
C       -7.341305   -1.320506  -13.902600
C       -7.108982   -0.414688  -14.937356
H       -6.890503   -0.787062  -15.934230
C       -7.133604    0.957147  -14.709823
H       -6.938546    1.647152  -15.526074
C       -7.402194    1.441160  -13.438338
H       -7.411712    2.514827  -13.260852
C       -7.652150    0.576989  -12.367902
C       -7.308228   -2.818510  -14.146127
H       -6.849903   -3.282739  -13.260773
C       -6.457104   -3.223109  -15.342002
H       -6.900221   -2.901287  -16.291035
H       -6.364100   -4.312451  -15.386226
H       -5.448288   -2.802924  -15.281711
C       -8.718782   -3.396300  -14.270891
H       -9.307589   -3.238124  -13.362375
H       -8.680934   -4.476099  -14.453327
H       -9.258299   -2.935248  -15.106216
C       -7.920186    1.165154  -10.995619
H       -8.194744    0.348972  -10.316472
C       -9.082635    2.158351  -11.037135
H       -8.820158    3.050360  -11.616435
H       -9.342271    2.493629  -10.028148
H       -9.979697    1.729530  -11.495877
C       -6.674780    1.836705  -10.416125
H       -5.867633    1.121516  -10.237695
H       -6.908795    2.317205   -9.460479
H       -6.300802    2.613298  -11.093793
C       -5.836030   -4.841448   -9.504507
C       -4.898069   -4.643020   -8.473807
C       -4.010146   -5.681211   -8.187470
H       -3.282055   -5.550656   -7.391578
C       -4.032384   -6.868714   -8.908662
H       -3.329089   -7.662501   -8.672188
C       -4.943705   -7.031938   -9.942814
H       -4.940708   -7.951981  -10.523628
C       -5.860199   -6.027611  -10.264016
C       -4.874140   -3.355615   -7.676555
H       -5.217617   -2.546367   -8.331048
C       -3.476291   -2.964161   -7.218745
H       -3.087702   -3.639663   -6.447611
H       -3.496073   -1.957897   -6.790390
H       -2.779209   -2.959184   -8.061199
C       -5.838474   -3.426917   -6.492213
H       -6.873208   -3.578631   -6.816398
H       -5.808473   -2.499181   -5.911728
H       -5.574919   -4.251627   -5.819261
C       -6.784573   -6.219733  -11.453700
H       -7.550508   -5.433093  -11.438613
C       -7.505363   -7.565891  -11.427565
H       -6.806034   -8.399362  -11.553039
H       -8.231566   -7.629586  -12.244063
H       -8.040151   -7.731669  -10.486568
C       -6.002269   -6.061822  -12.758574
H       -5.517370   -5.081899  -12.813827
H       -6.661530   -6.169957  -13.627632
H       -5.218836   -6.824181  -12.836430
C       -4.291568   -2.712732  -11.935662
H       -3.844474   -3.628599  -12.323703
C       -4.041073   -1.435659  -12.651433
H       -3.955076   -1.326149  -13.728254
C       -4.115137   -0.450247  -11.734404
C       -4.471586   -1.108704  -10.439069
C       -2.821193   -0.029275   -9.170265
H       -2.626983    0.757502   -9.911545
H       -2.681287    0.377547   -8.166488
H       -2.113237   -0.848511   -9.338470
O       -4.166045   -0.490012   -9.244868
H       -4.110968    0.620988  -11.908375

86
2-MeOFuran_TS-2
Al       -5.947773   -2.357649  -10.956457
O       -4.070113   -2.438070  -10.568290
N       -7.711802   -1.793100  -11.567072
N       -6.643824   -3.793333   -9.901402
C       -8.872083   -2.121523  -11.002469
C       -8.956275   -3.088336   -9.987031
H       -9.943808   -3.272872   -9.579601
C       -7.927191   -3.906152   -9.511904
C      -10.146248   -1.454450  -11.429951
H      -11.002323   -2.116742  -11.287450
H      -10.109947   -1.131772  -12.473204
H      -10.322178   -0.558970  -10.822657
C       -8.300307   -4.983057   -8.536759
H       -7.783430   -4.840477   -7.582527
H       -7.991786   -5.967809   -8.901986
H       -9.375313   -4.994390   -8.354302
C       -7.643149   -0.871446  -12.662583
C       -7.412003   -1.406599  -13.948675
C       -7.209568   -0.520705  -15.006644
H       -7.031199   -0.913955  -16.003937
C       -7.220248    0.855045  -14.803518
H       -7.049127    1.530050  -15.637612
C       -7.454924    1.362095  -13.534108
H       -7.467382    2.439109  -13.377021
C       -7.674370    0.517400  -12.441569
C       -7.429505   -2.905806  -14.177641
H       -7.031501   -3.380717  -13.271058
C       -6.550532   -3.353701  -15.337964
H       -6.960657   -3.047975  -16.307220
H       -6.474851   -4.445669  -15.351570
H       -5.536780   -2.950769  -15.253879
C       -8.862014   -3.411769  -14.355834
H       -9.470500   -3.231615  -13.463794
H       -8.874070   -4.489401  -14.550402
H       -9.350761   -2.913788  -15.201262
C       -7.944907    1.132078  -11.081680
H       -8.150857    0.321649  -10.371719
C       -9.168361    2.049369  -11.128217
H       -8.975271    2.931029  -11.749334
H       -9.424010    2.408669  -10.126172
H      -10.047197    1.547893  -11.545593
C       -6.734327    1.900021  -10.554489
H       -5.875581    1.238080  -10.423930
H       -6.960292    2.363647   -9.588561
H       -6.444914    2.699958  -11.245909
C       -5.720847   -4.813084   -9.473827
C       -5.099364   -4.732907   -8.216451
C       -4.245637   -5.771094   -7.834984
H       -3.756279   -5.721651   -6.864135
C       -4.002511   -6.847786   -8.674968
H       -3.340653   -7.649438   -8.358615
C       -4.586187   -6.884026   -9.936155
H       -4.363170   -7.711423  -10.603963
C       -5.442118   -5.868185  -10.366787
C       -5.266443   -3.537309   -7.300285
H       -6.040178   -2.885957   -7.726907
C       -3.961340   -2.740378   -7.244342
H       -3.177153   -3.326713   -6.750951
H       -4.092767   -1.816329   -6.670696
H       -3.609413   -2.491398   -8.248960
C       -5.703076   -3.930796   -5.890061
H       -6.632334   -4.510091   -5.881157
H       -5.858631   -3.040933   -5.271989
H       -4.938340   -4.538672   -5.393989
C       -6.034675   -5.887093  -11.764884
H       -6.030564   -4.848727  -12.123130
C       -7.486111   -6.369358  -11.797226
H       -7.581404   -7.363678  -11.344840
H       -7.837102   -6.443538  -12.832773
H       -8.166062   -5.689493  -11.275287
C       -5.197637   -6.689765  -12.752909
H       -4.141128   -6.415943  -12.697737
H       -5.540914   -6.501677  -13.774788
H       -5.280457   -7.768805  -12.577707
C       -4.532705   -2.513853  -12.393664
C       -3.965479   -1.205823  -12.729949
C       -4.071297   -0.348397  -11.688715
H       -3.878839    0.720375  -11.744794
C       -4.532656   -1.017296  -10.474681
H       -4.254964   -0.565194   -9.520445
H       -3.648096   -0.953384  -13.737032
C       -2.693822   -3.635383  -13.354515
H       -2.453253   -4.661271  -13.636498
H       -2.532073   -2.973846  -14.212404
H       -2.067767   -3.310543  -12.519248
O       -4.071965   -3.637509  -12.957135

86
2-MeOFuran_TS-2'
Al       -5.998882   -2.321722  -10.902139
O       -4.218633   -2.221957  -10.329709
N       -7.753392   -1.760494  -11.505471
N       -6.694550   -3.768353   -9.867462
C       -8.927974   -2.196888  -11.052648
C       -9.023893   -3.163194  -10.038359
H      -10.023120   -3.402741   -9.692460
C       -7.982828   -3.937319   -9.520587
C      -10.210501   -1.726352  -11.672859
H      -10.527444   -2.443669  -12.439015
H      -10.112176   -0.755124  -12.160578
H      -11.009182   -1.680813  -10.929057
C       -8.340704   -5.022865   -8.550101
H       -9.421585   -5.109009   -8.434149
H       -7.900778   -4.816430   -7.569008
H       -7.937745   -5.990152   -8.864960
C       -7.684151   -0.860260  -12.620839
C       -7.710566   -1.388252  -13.925118
C       -7.539487   -0.508424  -14.996634
H       -7.555905   -0.901869  -16.011517
C       -7.342761    0.849022  -14.785190
H       -7.208981    1.518662  -15.630408
C       -7.313784    1.350398  -13.489038
H       -7.153914    2.413638  -13.330083
C       -7.474563    0.514234  -12.382247
C       -7.907161   -2.866911  -14.203834
H       -8.045462   -3.385539  -13.245603
C       -6.681015   -3.476890  -14.882052
H       -6.484721   -2.996620  -15.847399
H       -6.834138   -4.545463  -15.070742
H       -5.783785   -3.362526  -14.264998
C       -9.153192   -3.112773  -15.054995
H      -10.048625   -2.662927  -14.614889
H       -9.336275   -4.185541  -15.176802
H       -9.036265   -2.685126  -16.057094
C       -7.460717    1.079945  -10.974216
H       -7.089399    0.291199  -10.309583
C       -8.870369    1.455362  -10.513184
H       -9.319796    2.194814  -11.186655
H       -8.843727    1.892120   -9.509593
H       -9.537851    0.589834  -10.476357
C       -6.524200    2.271458  -10.814034
H       -5.523048    2.050442  -11.194157
H       -6.424314    2.528359   -9.755863
H       -6.897740    3.161814  -11.332913
C       -5.739390   -4.767000   -9.464508
C       -5.115186   -4.699249   -8.207034
C       -4.204645   -5.704307   -7.870368
H       -3.711817   -5.664682   -6.900856
C       -3.909871   -6.734758   -8.750690
H       -3.201332   -7.508698   -8.468578
C       -4.505585   -6.761968  -10.006382
H       -4.247793   -7.556000  -10.701664
C       -5.419383   -5.779917  -10.394602
C       -5.352401   -3.562031   -7.233110
H       -6.136962   -2.915820   -7.647904
C       -4.085360   -2.718357   -7.080806
H       -3.290447   -3.305196   -6.604974
H       -4.277061   -1.843914   -6.449460
H       -3.727226   -2.374798   -8.053624
C       -5.814277   -4.058251   -5.862801
H       -6.708626   -4.687827   -5.915999
H       -6.037548   -3.214186   -5.202852
H       -5.032388   -4.651341   -5.375362
C       -6.045083   -5.808368  -11.780838
H       -6.174647   -4.765238  -12.104762
C       -7.435061   -6.447452  -11.783747
H       -7.394313   -7.475113  -11.404113
H       -7.837493   -6.484702  -12.802799
H       -8.150442   -5.888902  -11.173667
C       -5.158853   -6.489014  -12.818627
H       -4.136484   -6.099218  -12.802968
H       -5.564626   -6.334154  -13.822879
H       -5.103742   -7.571971  -12.661509
C       -4.532048   -2.587994  -12.244409
H       -4.023002   -3.519846  -12.512508
C       -3.986552   -1.358587  -12.724799
H       -3.457934   -1.264116  -13.668670
C       -4.135096   -0.343798  -11.821020
C       -4.663432   -0.806532  -10.555014
H       -3.889129    0.699884  -12.007039
C       -3.164721    0.345071   -9.159744
H       -2.508862   -0.534087   -9.154445
H       -2.790635    1.061924   -9.904252
H       -3.148439    0.815482   -8.174246
O       -4.512866   -0.028469   -9.422221
 
86
Complex 4d
Al       -6.088254   -2.224570  -11.006991
O       -5.544697   -0.960805   -9.890349
N       -7.804338   -1.714618  -11.677745
N       -6.709433   -3.735433  -10.025453
C       -8.938110   -2.039021  -11.039832
C       -8.985415   -2.960386   -9.982410
H       -9.953034   -3.100503   -9.514905
C       -7.957703   -3.805369   -9.542692
C      -10.231613   -1.421156  -11.477479
H      -10.372600   -1.531796  -12.557276
H      -10.234449   -0.344622  -11.280002
H      -11.079606   -1.870559  -10.960105
C       -8.286477   -4.831122   -8.500440
H       -7.766948   -4.593476   -7.565232
H       -7.943507   -5.827311   -8.794338
H       -9.357857   -4.867212   -8.300469
C       -7.873833   -0.840398  -12.819521
C       -7.789055   -1.417080  -14.104248
C       -7.892045   -0.576115  -15.213474
H       -7.836257   -1.003136  -16.210987
C       -8.051508    0.796577  -15.063248
H       -8.132428    1.434578  -15.939051
C       -8.078487    1.350379  -13.792119
H       -8.162337    2.428907  -13.674389
C       -7.983191    0.552041  -12.648420
C       -7.585704   -2.909447  -14.271833
H       -6.920036   -3.232809  -13.463111
C       -6.880030   -3.275143  -15.571002
H       -7.526446   -3.140748  -16.446024
H       -6.579871   -4.327630  -15.549271
H       -5.978337   -2.673872  -15.718586
C       -8.891639   -3.691495  -14.129202
H       -9.322514   -3.596999  -13.127063
H       -8.720702   -4.758839  -14.310165
H       -9.638350   -3.347555  -14.854656
C       -7.916830    1.218376  -11.288829
H       -7.933119    0.438695  -10.518047
C       -9.083444    2.173260  -11.039478
H       -9.062716    3.016916  -11.738290
H       -9.028613    2.590198  -10.029194
H      -10.059648    1.689496  -11.148262
C       -6.592659    1.972195  -11.152097
H       -5.734334    1.329443  -11.365141
H       -6.472728    2.366495  -10.137480
H       -6.558967    2.819210  -11.847640
C       -5.776629   -4.787818   -9.722843
C       -5.002083   -4.747322   -8.551070
C       -4.111143   -5.798561   -8.314223
H       -3.502755   -5.779521   -7.412146
C       -3.983911   -6.850245   -9.209565
H       -3.287917   -7.659391   -9.005683
C       -4.736253   -6.857050  -10.378730
H       -4.617104   -7.671779  -11.088029
C       -5.636322   -5.829474  -10.664157
C       -5.058432   -3.586114   -7.580361
H       -5.871818   -2.918184   -7.888833
C       -3.757742   -2.785246   -7.648227
H       -2.914447   -3.387103   -7.289066
H       -3.820146   -1.888412   -7.022880
H       -3.529817   -2.463903   -8.668425
C       -5.325448   -4.040057   -6.146270
H       -6.237580   -4.639989   -6.060169
H       -5.426632   -3.176965   -5.481078
H       -4.500678   -4.650165   -5.761360
C       -6.454751   -5.846449  -11.940956
H       -6.624438   -4.801198  -12.231282
C       -7.825038   -6.491425  -11.721506
H       -7.717696   -7.504739  -11.316649
H       -8.373766   -6.568188  -12.666176
H       -8.448573   -5.916412  -11.030643
C       -5.735279   -6.520173  -13.102757
H       -4.721385   -6.130829  -13.222893
H       -6.281174   -6.341636  -14.035417
H       -5.673133   -7.606815  -12.973542
C       -4.544060   -2.445655  -12.177357
C       -3.475921   -1.624310  -11.949605
C       -3.405471   -0.617927  -10.913808
C       -4.361797   -0.349050   -9.990152
H       -2.496619   -0.026409  -10.855105
H       -4.198847    0.424263   -9.236684
C       -3.395978   -3.530606  -13.967844
H       -2.511417   -3.790728  -13.369034
H       -3.595300   -4.328974  -14.686140
H       -3.182102   -2.599258  -14.511810
O       -4.550158   -3.412541  -13.167336
H       -2.581054   -1.709161  -12.567443
 
86
Complex 5d
Al       -6.040640   -2.321915  -10.883709
O       -5.588493   -1.107941   -9.638729
N       -7.721401   -1.761918  -11.606220
N       -6.757415   -3.813083   -9.926862
C       -8.889208   -2.033251  -11.009615
C       -9.009648   -2.960546   -9.963794
H       -9.998106   -3.072638   -9.533891
C       -8.031494   -3.855741   -9.512302
C      -10.138409   -1.359159  -11.490579
H      -10.256741   -1.481441  -12.572059
H      -10.090289   -0.280301  -11.311630
H      -11.021592   -1.755811  -10.989124
C       -8.451251   -4.931718   -8.557740
H       -7.810225   -4.934312   -7.670013
H       -8.337896   -5.921993   -9.011239
H       -9.489267   -4.807290   -8.248491
C       -7.709944   -0.908398  -12.763227
C       -7.598825   -1.512245  -14.033196
C       -7.625633   -0.686596  -15.158455
H       -7.550050   -1.129834  -16.147145
C       -7.732020    0.694151  -15.036519
H       -7.753856    1.318284  -15.925628
C       -7.777353    1.272035  -13.776875
H       -7.814291    2.355259  -13.679918
C       -7.757691    0.490013  -12.618521
C       -7.447130   -3.016333  -14.172060
H       -6.820633   -3.356933  -13.333607
C       -6.732101   -3.422365  -15.454985
H       -7.346890   -3.235574  -16.342422
H       -6.509567   -4.493175  -15.442989
H       -5.788484   -2.882728  -15.578882
C       -8.786945   -3.744896  -14.055430
H       -9.257662   -3.591466  -13.079376
H       -8.651275   -4.824860  -14.187260
H       -9.486259   -3.401943  -14.826902
C       -7.692821    1.172520  -11.266774
H       -7.780555    0.408662  -10.485272
C       -8.805553    2.199440  -11.065387
H       -8.718067    3.026828  -11.778399
H       -8.751723    2.631355  -10.061431
H       -9.805014    1.770031  -11.190906
C       -6.327324    1.843754  -11.099582
H       -5.506051    1.148961  -11.300007
H       -6.203476    2.227239  -10.081608
H       -6.225621    2.685098  -11.795468
C       -5.893989   -4.919454   -9.614770
C       -5.068125   -4.878404   -8.476939
C       -4.229330   -5.968741   -8.231058
H       -3.583072   -5.946725   -7.355628
C       -4.203203   -7.067050   -9.079626
H       -3.543927   -7.904696   -8.869517
C       -5.019093   -7.085194  -10.203458
H       -4.992122   -7.939765  -10.877175
C       -5.873247   -6.019745  -10.493907
C       -5.041776   -3.691943   -7.535575
H       -5.793294   -2.968740   -7.871238
C       -3.681323   -2.997067   -7.590179
H       -2.892224   -3.652187   -7.202067
H       -3.689780   -2.084349   -6.985148
H       -3.409205   -2.718612   -8.613133
C       -5.376902   -4.095021   -6.100512
H       -6.351838   -4.588270   -6.024971
H       -5.396187   -3.216367   -5.448386
H       -4.630317   -4.787078   -5.694516
C       -6.723190   -6.071769  -11.748903
H       -7.342254   -5.166221  -11.785491
C       -7.664003   -7.275338  -11.751813
H       -7.105652   -8.218146  -11.752541
H       -8.298569   -7.270427  -12.644190
H       -8.320535   -7.285174  -10.875919
C       -5.841607   -6.077198  -12.996584
H       -5.196009   -5.193351  -13.035600
H       -6.454932   -6.095037  -13.904660
H       -5.194026   -6.960877  -13.019488
C       -4.472408   -2.387659  -11.974179
H       -4.278617   -2.985413  -12.865180
C       -3.463262   -1.538533  -11.605743
H       -2.549310   -1.518814  -12.208304
C       -3.420892   -0.625994  -10.493825
C       -4.449764   -0.471972   -9.597523
H       -2.520860   -0.039343  -10.361506
C       -3.259884    1.149557   -8.360757
H       -3.083514    1.804401   -9.224310
H       -3.426812    1.757543   -7.471250
H       -2.374056    0.518205   -8.211828
O       -4.425092    0.371657   -8.534193

12
3-MeFuran
C       -2.965099    0.398976   -0.091229
C       -1.607052    0.387866   -0.130286
C       -1.183163    1.752993   -0.042532
C       -2.332645    2.479435    0.043000
O       -3.429802    1.671530    0.014945
H       -3.720884   -0.369645   -0.125851
H       -0.974340   -0.485000   -0.211930
C        0.213114    2.268018   -0.044209
H        0.745099    1.992319   -0.960861
H        0.237728    3.357616    0.034745
H        0.794372    1.864191    0.791463
H       -2.534961    3.536206    0.125950

85
3-MeFuran_Int-1
H       -1.263677    2.865525    1.520989
C       -1.533798    3.378917    0.594254
H       -2.521847    3.833269    0.733633
H       -0.813338    4.192211    0.449044
C       -1.535182    2.443086   -0.615769
H       -0.539882    1.966973   -0.659129
C       -1.693111    3.249570   -1.897757
H       -1.697413    2.604413   -2.779551
H       -0.866041    3.959014   -1.997980
C        1.469266    0.482701    2.600002
C        2.599247    0.815690    3.530652
H        3.172301    1.670530    3.156467
H        3.309910   -0.015446    3.596870
H        2.237493    1.048869    4.532980
H        3.315733    3.793772    1.752817
H        2.328113    4.745792    0.634564
H        3.964007    4.265105    0.180142
C        2.497177    2.654124    0.076424
C        2.132653    2.881790   -1.389990
H        1.668345    1.990955   -1.830413
H        3.021131    3.119849   -1.985830
C        4.747906    1.591793   -0.300178
H        5.041827    2.511095   -0.803517
C        5.652856    0.544213   -0.195147
H        6.651280    0.640657   -0.612562
C        5.274250   -0.629640    0.444419
H        5.982137   -1.452190    0.521806
C        3.996383   -0.780197    0.986828
H        5.586719   -2.848892    2.144842
C        4.648707   -2.579241    2.641937
H        4.293361   -3.473674    3.162881
C        3.088936    0.289504    0.866489
C        3.456929    1.487922    0.223404
H        1.571806    2.404713    0.612526
H        2.669745   -1.918386    2.196747
C        3.602738   -2.087539    1.644637
C        3.322885   -3.152461    0.584127
H        2.540899   -2.826828   -0.111422
H        3.002896   -4.093394    1.044051
H        4.223617   -3.356245   -0.006146
C       -2.125531   -0.907939   -3.257870
C       -3.310363   -1.454914   -3.650771
H       -4.896341   -0.535633   -4.963063
C       -3.090034    0.601004   -4.505711
H       -3.117704    1.565636   -4.989259
Al        0.469672   -0.438659   -0.128516
N        1.738781    0.151695    1.331053
H        4.885535   -1.821274    3.396020
H        1.429837    3.716474   -1.491981
C        3.057766    3.931879    0.698074
C        0.166475    0.561039    3.103589
H        0.068549    0.808142    4.154689
C       -1.023832    0.473431    2.369413
C       -2.306445    0.769520    3.094094
H       -2.116150    1.136343    4.103796
H       -2.931384   -0.127131    3.166827
H       -2.902115    1.510766    2.552171
H       -2.059195   -1.878176    1.937610
C       -2.907866   -2.093867    1.277546
C       -2.477847   -3.219291    0.336138
H       -1.627446   -2.914831   -0.286324
H       -2.189772   -4.116492    0.894093
H       -3.300110   -3.490564   -0.336118
C       -4.075175   -2.543956    2.152107
H       -4.430870   -1.743590    2.809613
H       -3.782732   -3.391198    2.780057
H       -4.928745   -2.871391    1.548924
C       -3.217630   -0.844399    0.476278
C       -2.302156    0.219638    0.372863
C       -2.551798    1.322429   -0.474530
C       -3.937484   -0.460864   -4.467993
C       -3.757350    1.350950   -1.177715
H       -3.965979    2.179179   -1.848568
C       -4.682893    0.320783   -1.064935
H       -5.606004    0.355996   -1.637545
C       -4.408581   -0.767413   -0.249389
H       -5.122575   -1.586358   -0.184370
N       -1.047757    0.167075    1.067456
H       -2.617389    3.838775   -1.895103
O       -1.973562    0.344467   -3.774346
C       -3.849046   -2.791621   -3.283150
H       -4.174113   -3.356925   -4.162830
H       -3.099287   -3.392303   -2.761824
H       -4.718795   -2.705377   -2.619361
H       -1.313194   -1.249243   -2.628363

85
3-MeFuran_TS-1
H       -1.913390    3.018680    1.850847
C       -2.130887    3.514793    0.901729
H       -3.148410    3.919458    0.955949
H       -1.440584    4.360421    0.812055
C       -1.983956    2.570956   -0.293918
H       -0.985927    2.114612   -0.222250
C       -2.037377    3.374321   -1.589445
H       -2.000482    2.734562   -2.477333
H       -1.191986    4.068731   -1.637217
C        1.258745    0.684549    2.161293
C        2.479477    1.155142    2.899667
H        3.138044    0.312028    3.134977
H        2.211226    1.648803    3.834618
H        3.072786    1.842580    2.289544
H        1.568196    3.083308    1.034320
H        1.096995    4.206728   -0.242112
H        2.811040    3.951880    0.114365
C        1.877885    2.324607   -0.994659
C        2.003130    2.888797   -2.403927
H        2.061514    2.088815   -3.147413
H        2.887427    3.526454   -2.515893
C        4.167292    1.283556   -1.317347
H        4.385628    2.055039   -2.050507
C        5.114493    0.298591   -1.057865
H        6.068820    0.310333   -1.577308
C        4.828480   -0.707258   -0.147387
H        5.560931   -1.490585    0.038017
C        3.609951   -0.743321    0.538838
H        5.395156   -2.385492    2.036757
C        4.464573   -2.063985    2.516959
H        4.201634   -2.829192    3.253965
C        2.671195    0.273339    0.278778
C        2.931928    1.283749   -0.671239
H        0.909294    1.811177   -0.940069
H        2.414842   -1.676834    2.041925
C        3.341467   -1.891482    1.494369
C        3.126534   -3.196733    0.726854
H        2.272160   -3.118330    0.046493
H        2.940932   -4.028144    1.415267
H        4.013975   -3.447192    0.133395
C        1.045071   -1.715651   -2.239298
C       -0.119296   -2.273055   -2.830641
H       -2.101566   -1.341599   -3.105787
C       -0.459134   -0.133366   -2.188214
H       -0.727235    0.904248   -2.391855
Al       -0.031565   -0.781215   -0.070610
N        1.379790    0.248000    0.901074
H        4.684648   -1.136871    3.056508
H        1.133019    3.509944   -2.640533
C        1.839124    3.450352    0.039121
C        0.037827    0.727724    2.855846
H        0.085732    1.043960    3.891793
C       -1.240595    0.527515    2.318705
C       -2.434198    0.761246    3.199370
H       -2.154545    1.224931    4.146734
H       -2.924006   -0.195840    3.415944
H       -3.186830    1.383265    2.706881
H       -2.332396   -2.049373    1.641393
C       -3.242726   -2.185270    1.042772
C       -2.928681   -3.212706   -0.046776
H       -2.118990   -2.866359   -0.700447
H       -2.623921   -4.170064    0.389224
H       -3.809390   -3.393730   -0.674901
C       -4.343068   -2.694538    1.970223
H       -4.591046   -1.965613    2.748507
H       -4.036754   -3.623298    2.461554
H       -5.265514   -2.909761    1.419627
C       -3.588211   -0.852097    0.412390
C       -2.699220    0.236461    0.439268
C       -2.987927    1.432715   -0.256681
C       -1.051049   -1.256728   -2.850203
C       -4.210552    1.532408   -0.922160
H       -4.452413    2.446768   -1.458150
C       -5.115282    0.475968   -0.928109
H       -6.060435    0.571471   -1.455477
C       -4.796019   -0.706662   -0.276535
H       -5.491191   -1.543550   -0.306136
N       -1.417214    0.124292    1.058790
H       -2.948037    3.979938   -1.657923
O        0.954573   -0.337753   -2.287180
C       -0.316057   -3.712132   -3.152753
H        0.440602   -4.094679   -3.846194
H       -0.254506   -4.326935   -2.245354
H       -1.298717   -3.887535   -3.597841
H        2.061779   -2.096217   -2.257798

85
3-MeFuran_Int-2
Al       -6.043658   -2.401170  -11.019676
O       -3.858645   -2.523447  -10.562985
N       -7.769330   -1.770966  -11.627797
N       -6.781636   -3.750189   -9.859034
C       -8.954586   -2.106790  -11.106389
C       -9.087119   -3.072107  -10.099225
H      -10.095631   -3.266008   -9.751603
C       -8.080900   -3.885274   -9.559059
C      -10.205913   -1.445428  -11.605463
H      -10.165076   -1.272161  -12.684318
H      -10.339818   -0.464332  -11.136542
H      -11.086171   -2.046003  -11.371091
C       -8.517675   -4.998372   -8.651984
H       -7.799240   -5.174612   -7.847645
H       -8.593751   -5.938514   -9.210395
H       -9.499716   -4.788851   -8.224806
C       -7.670019   -0.770928  -12.650420
C       -7.334931   -1.193430  -13.955432
C       -7.130912   -0.218801  -14.932390
H       -6.869004   -0.522678  -15.941961
C       -7.248059    1.134093  -14.632989
H       -7.079482    1.878749  -15.405921
C       -7.572294    1.530691  -13.343644
H       -7.647559    2.590672  -13.109219
C       -7.784246    0.594858  -12.326556
C       -7.228828   -2.671869  -14.280971
H       -6.758007   -3.163639  -13.416860
C       -6.348989   -2.971674  -15.486352
H       -6.806032   -2.634489  -16.423691
H       -6.191880   -4.050853  -15.576893
H       -5.368315   -2.494706  -15.398014
C       -8.612194   -3.300548  -14.454791
H       -9.216435   -3.217217  -13.546413
H       -8.527003   -4.365401  -14.696623
H       -9.161865   -2.816075  -15.270155
C       -8.080007    1.084899  -10.920744
H       -8.378014    0.225343  -10.309172
C       -9.224920    2.096821  -10.897375
H       -8.944002    3.029762  -11.397634
H       -9.493703    2.352731   -9.867830
H      -10.121953    1.719376  -11.399350
C       -6.831160    1.680758  -10.271311
H       -6.025092    0.943601  -10.210827
H       -7.050532    2.031759   -9.257464
H       -6.460906    2.537114  -10.847249
C       -5.868227   -4.789379   -9.469639
C       -4.940710   -4.538824   -8.441364
C       -4.035425   -5.548409   -8.112319
H       -3.315950   -5.376537   -7.316051
C       -4.027621   -6.758722   -8.794429
H       -3.308554   -7.528868   -8.529177
C       -4.932017   -6.976534   -9.824716
H       -4.909262   -7.917126  -10.370954
C       -5.869859   -6.004667  -10.182956
C       -4.938601   -3.225148   -7.686170
H       -5.384495   -2.466524   -8.341627
C       -3.534881   -2.743609   -7.339680
H       -3.055329   -3.381273   -6.588521
H       -3.577030   -1.734500   -6.917093
H       -2.902112   -2.718000   -8.230391
C       -5.810882   -3.316493   -6.433589
H       -6.852000   -3.553157   -6.676636
H       -5.806548   -2.369562   -5.883648
H       -5.442144   -4.096121   -5.756818
C       -6.804565   -6.270256  -11.351577
H       -7.597055   -5.510761  -11.350613
C       -7.479338   -7.637437  -11.256404
H       -6.756778   -8.452418  -11.371094
H       -8.224635   -7.755320  -12.049108
H       -7.982210   -7.784468  -10.294739
C       -6.060462   -6.135101  -12.681048
H       -5.635501   -5.133152  -12.796174
H       -6.731854   -6.324286  -13.526271
H       -5.235972   -6.854731  -12.741033
C       -4.294878   -2.920853  -11.928308
H       -3.865945   -3.893538  -12.176736
C       -3.894883   -1.734934  -12.728608
H       -3.639830   -1.738338  -13.784142
C       -4.013944   -0.651324  -11.929631
C       -4.472346   -1.170884  -10.605857
C       -3.867155    0.783650  -12.284250
H       -3.218125    1.321994  -11.581787
H       -3.452947    0.903090  -13.289549
H       -4.835579    1.302227  -12.274698
H       -4.192297   -0.607847   -9.711390

85
3-MeFuran_TS-2
Al       -5.956420   -2.382979  -10.948020
O       -4.142668   -2.395238  -10.506770
N       -7.719862   -1.761217  -11.497428
N       -6.667656   -3.822899   -9.909599
C       -8.881197   -2.090747  -10.936326
C       -8.972413   -3.092859   -9.956320
H       -9.958959   -3.277515   -9.546488
C       -7.949473   -3.935861   -9.514048
C      -10.145961   -1.386767  -11.329163
H      -11.013661   -2.037725  -11.206259
H      -10.110349   -1.023188  -12.358957
H      -10.300030   -0.512552  -10.685806
C       -8.325194   -5.034353   -8.564464
H       -7.841723   -4.890690   -7.592778
H       -7.982684   -6.007063   -8.931096
H       -9.404346   -5.071739   -8.412451
C       -7.645493   -0.857078  -12.607621
C       -7.456331   -1.425776  -13.886176
C       -7.235815   -0.570185  -14.965111
H       -7.092312   -0.989843  -15.958012
C       -7.185832    0.808600  -14.788391
H       -6.997602    1.459955  -15.637396
C       -7.388872    1.349003  -13.527198
H       -7.362972    2.428861  -13.392777
C       -7.627717    0.535250  -12.415038
C       -7.555342   -2.925634  -14.090286
H       -7.297210   -3.407103  -13.138367
C       -6.589123   -3.461302  -15.138736
H       -6.830081   -3.106269  -16.146823
H       -6.631507   -4.555241  -15.168716
H       -5.556681   -3.169901  -14.917230
C       -8.994503   -3.328490  -14.415878
H       -9.684424   -3.043409  -13.614903
H       -9.076952   -4.411788  -14.554551
H       -9.338312   -2.844931  -15.337487
C       -7.881105    1.184645  -11.068551
H       -8.071646    0.390236  -10.336053
C       -9.113336    2.090185  -11.127851
H       -8.934466    2.950941  -11.781858
H       -9.358263    2.481613  -10.135126
H       -9.993800    1.568796  -11.515963
C       -6.674432    1.981127  -10.576565
H       -5.802843    1.337251  -10.443813
H       -6.894186    2.462928   -9.618199
H       -6.406915    2.770785  -11.288185
C       -5.734455   -4.834394   -9.485958
C       -5.143422   -4.770036   -8.211936
C       -4.257039   -5.785214   -7.843898
H       -3.788517   -5.746002   -6.862576
C       -3.954548   -6.825696   -8.709661
H       -3.265841   -7.608489   -8.403983
C       -4.515688   -6.850450   -9.980996
H       -4.249951   -7.651452  -10.664841
C       -5.402694   -5.856455  -10.399787
C       -5.379014   -3.612985   -7.261261
H       -6.192824   -2.997692   -7.665910
C       -4.126259   -2.737639   -7.183614
H       -3.303631   -3.290843   -6.715359
H       -4.311801   -1.844670   -6.576768
H       -3.796811   -2.432513   -8.180349
C       -5.787030   -4.073095   -5.862532
H       -6.668117   -4.723503   -5.871304
H       -6.012464   -3.212630   -5.224870
H       -4.978956   -4.630648   -5.376516
C       -5.983396   -5.872155  -11.803835
H       -6.018426   -4.828765  -12.147518
C       -7.419299   -6.398463  -11.845951
H       -7.481358   -7.406624  -11.419774
H       -7.775027   -6.454166  -12.881160
H       -8.114289   -5.753396  -11.299905
C       -5.116711   -6.634439  -12.799521
H       -4.071258   -6.314486  -12.757812
H       -5.480188   -6.472141  -13.818771
H       -5.142716   -7.715347  -12.621153
C       -4.623685   -2.555548  -12.427438
C       -4.111423   -1.285117  -12.855687
C       -4.177895   -0.374362  -11.831797
H       -3.914342    0.677946  -11.939055
C       -4.545818   -0.954660  -10.563372
H       -4.240284   -0.415535   -9.665436
C       -3.510862   -1.044834  -14.203243
H       -3.113053   -0.029684  -14.286191
H       -2.690934   -1.744005  -14.411922
H       -4.245222   -1.169968  -15.010755
H       -4.153815   -3.456142  -12.842270

85
3-MeFuran_TS-2’
Al       -5.984146   -2.375795  -10.995151
O       -4.176746   -2.347541  -10.499063
N       -7.760147   -1.787381  -11.538847
N       -6.678222   -3.805717   -9.923521
C       -8.919495   -2.142172  -10.986639
C       -8.997596   -3.134030   -9.996679
H       -9.983289   -3.336331   -9.593172
C       -7.956899   -3.941824   -9.529848
C      -10.197481   -1.474113  -11.400213
H      -11.048541   -2.147012  -11.279263
H      -10.160805   -1.121335  -12.433646
H      -10.383103   -0.597388  -10.768854
C       -8.309501   -5.025125   -8.554272
H       -9.387707   -5.082950   -8.401569
H       -7.830000   -4.843985   -7.586861
H       -7.944842   -5.999256   -8.894317
C       -7.698308   -0.856886  -12.627536
C       -7.474666   -1.385258  -13.916418
C       -7.266473   -0.494567  -14.969454
H       -7.093758   -0.884055  -15.969669
C       -7.265577    0.879335  -14.757224
H       -7.087653    1.558524  -15.586398
C       -7.504072    1.380992  -13.485042
H       -7.514998    2.457597  -13.322797
C       -7.729150    0.530954  -12.398024
C       -7.521082   -2.881270  -14.162289
H       -7.273194   -3.381189  -13.217068
C       -6.510697   -3.356206  -15.198474
H       -6.752319   -3.000008  -16.206105
H       -6.499836   -4.450478  -15.241672
H       -5.500099   -3.014589  -14.952631
C       -8.938563   -3.316664  -14.537431
H       -9.656741   -3.081261  -13.745055
H       -8.983289   -4.396184  -14.716488
H       -9.274650   -2.811876  -15.450516
C       -8.021582    1.132580  -11.036747
H       -8.221699    0.312297  -10.336525
C       -9.260616    2.028392  -11.090886
H       -9.076514    2.915996  -11.706236
H       -9.532431    2.378489  -10.089785
H      -10.126190    1.513492  -11.519243
C       -6.832878    1.917449  -10.486813
H       -5.956631    1.275088  -10.369695
H       -7.073359    2.350320   -9.510192
H       -6.563172    2.743981  -11.154968
C       -5.727148   -4.798987   -9.496236
C       -5.111572   -4.703851   -8.236008
C       -4.203683   -5.700335   -7.868791
H       -3.715848   -5.637099   -6.898101
C       -3.905930   -6.753024   -8.721251
H       -3.199822   -7.520448   -8.416267
C       -4.496246   -6.810988   -9.978272
H       -4.236745   -7.622960  -10.651592
C       -5.405245   -5.836822  -10.396562
C       -5.353134   -3.541115   -7.293731
H       -6.170076   -2.933565   -7.704124
C       -4.107283   -2.656599   -7.213141
H       -3.280084   -3.204899   -6.747083
H       -4.300442   -1.768940   -6.600858
H       -3.782073   -2.343331   -8.208486
C       -5.761031   -3.998692   -5.893623
H       -6.636575   -4.656429   -5.900440
H       -5.993863   -3.137544   -5.259467
H       -4.948976   -4.548221   -5.404960
C       -6.019569   -5.892106  -11.785781
H       -6.086272   -4.856706  -12.147288
C       -7.443480   -6.451304  -11.785279
H       -7.474297   -7.450828  -11.335835
H       -7.818032   -6.538422  -12.811571
H       -8.142267   -5.809960  -11.240336
C       -5.161448   -6.656112  -12.787963
H       -4.120916   -6.317897  -12.777545
H       -5.552180   -6.518856  -13.800776
H       -5.163391   -7.734004  -12.590247
C       -4.568695   -2.675787  -12.373531
H       -4.094720   -3.617085  -12.672693
C       -4.019538   -1.457283  -12.877956
H       -3.452604   -1.382532  -13.802609
C       -4.132286   -0.428090  -11.975613
C       -4.587080   -0.918578  -10.687151
C       -3.807198    1.000060  -12.241877
H       -3.296094    1.475541  -11.396716
H       -3.181487    1.103498  -13.132398
H       -4.720090    1.580528  -12.429598
H       -4.316419   -0.313418   -9.818664

85
Complex 4j
Al       -6.054954   -2.228027  -10.914587
O       -5.578192   -0.983906   -9.717442
N       -7.755984   -1.714860  -11.638089
N       -6.741165   -3.724646   -9.938230
C       -8.914444   -2.004961  -11.032112
C       -9.008612   -2.914843   -9.968076
H       -9.991810   -3.039416   -9.529589
C       -8.010419   -3.784212   -9.510861
C      -10.183237   -1.372833  -11.519482
H      -10.296249   -1.504517  -12.600296
H      -10.170454   -0.292231  -11.345632
H      -11.054298   -1.794273  -11.017013
C       -8.401882   -4.850781   -8.533645
H       -7.758278   -4.818563   -7.648279
H       -8.265907   -5.847758   -8.965277
H       -9.441487   -4.744461   -8.222937
C       -7.771612   -0.880581  -12.809267
C       -7.644932   -1.500373  -14.070374
C       -7.692004   -0.692936  -15.208226
H       -7.604633   -1.149498  -16.189807
C       -7.835384    0.686029  -15.108392
H       -7.871921    1.295519  -16.007108
C       -7.902482    1.281329  -13.858009
H       -7.973120    2.364228  -13.777938
C       -7.864054    0.518114  -12.687679
C       -7.465820   -3.002912  -14.190421
H       -6.837783   -3.323928  -13.346034
C       -6.739711   -3.411499  -15.466490
H       -7.355947   -3.249183  -16.357715
H       -6.495089   -4.477168  -15.439710
H       -5.807204   -2.853924  -15.595615
C       -8.795419   -3.749669  -14.070824
H       -9.269322   -3.596399  -13.096112
H       -8.644884   -4.828410  -14.195558
H       -9.498608   -3.421376  -14.845136
C       -7.834635    1.224868  -11.347337
H       -7.905703    0.470755  -10.554584
C       -8.982270    2.218647  -11.175258
H       -8.908602    3.040272  -11.896323
H       -8.957971    2.663913  -10.175945
H       -9.966091    1.757829  -11.311850
C       -6.494807    1.943749  -11.178255
H       -5.648191    1.270663  -11.338726
H       -6.403073    2.365393  -10.171658
H       -6.407259    2.767527  -11.896564
C       -5.864515   -4.823615   -9.637598
C       -5.023608   -4.777580   -8.511296
C       -4.179263   -5.865160   -8.272137
H       -3.522122   -5.838703   -7.404955
C       -4.162819   -6.967154   -9.115973
H       -3.500755   -7.803684   -8.910321
C       -4.992623   -6.990199  -10.229468
H       -4.974994   -7.848496  -10.898757
C       -5.850929   -5.926561  -10.514199
C       -4.987988   -3.588862   -7.573455
H       -5.741117   -2.865817   -7.906501
C       -3.626702   -2.898046   -7.641379
H       -2.834344   -3.558161   -7.268818
H       -3.620819   -1.991165   -7.027527
H       -3.368874   -2.608789   -8.664400
C       -5.311280   -3.988155   -6.134486
H       -6.285627   -4.480790   -6.048853
H       -5.323881   -3.108510   -5.483407
H       -4.561458   -4.679823   -5.733934
C       -6.721758   -5.990151  -11.754455
H       -7.310764   -5.065950  -11.810771
C       -7.701821   -7.161139  -11.699144
H       -7.172678   -8.120057  -11.661626
H       -8.343319   -7.174696  -12.586532
H       -8.351929   -7.111476  -10.819807
C       -5.866299   -6.068473  -13.017411
H       -5.193582   -5.208397  -13.100270
H       -6.499066   -6.096629  -13.911713
H       -5.249079   -6.973762  -13.024800
C       -4.522333   -2.355814  -12.059644
C       -3.462270   -1.529054  -11.797231
C       -3.422238   -0.583154  -10.696182
C       -4.402966   -0.374002   -9.777707
H       -2.523518    0.018700  -10.582137
H       -4.249900    0.366740   -8.987089
C       -2.224285   -1.539251  -12.653480
H       -1.334934   -1.784439  -12.060383
H       -2.300485   -2.263410  -13.468153
H       -2.037069   -0.551036  -13.090539
H       -4.393954   -3.004698  -12.930066

85
Complex 5j
Al       -6.049931   -2.222583  -10.900419
O       -5.588255   -0.968438   -9.717881
N       -7.743847   -1.727088  -11.647273
N       -6.733516   -3.718135   -9.922796
C       -8.904830   -2.012674  -11.043589
C       -9.002277   -2.912493   -9.971252
H       -9.987136   -3.033919   -9.535610
C       -8.005030   -3.776452   -9.501447
C      -10.171757   -1.386145  -11.542596
H      -10.280320   -1.529023  -12.622450
H      -10.159753   -0.303755  -11.379848
H      -11.044769   -1.802588  -11.039371
C       -8.399916   -4.836148   -8.518224
H       -7.752737   -4.805294   -7.635492
H       -8.272893   -5.835711   -8.946713
H       -9.437785   -4.721669   -8.204590
C       -7.754019   -0.905203  -12.827282
C       -7.619887   -1.538748  -14.080749
C       -7.661352   -0.744026  -15.227709
H       -7.568191   -1.211101  -16.203757
C       -7.806336    0.635787  -15.143717
H       -7.838375    1.235359  -16.049239
C       -7.880440    1.244800  -13.900335
H       -7.951952    2.328467  -13.832632
C       -7.847694    0.494669  -12.721398
C       -7.438443   -3.042333  -14.183133
H       -6.814409   -3.353460  -13.331863
C       -6.706674   -3.464299  -15.451627
H       -7.319711   -3.312111  -16.346810
H       -6.461426   -4.529382  -15.412529
H       -5.774219   -2.907397  -15.583861
C       -8.767925   -3.789092  -14.061544
H       -9.247084   -3.625053  -13.091200
H       -8.615827   -4.869067  -14.173143
H       -9.467244   -3.470280  -14.843267
C       -7.824871    1.215824  -11.388674
H       -7.901450    0.470477  -10.588185
C       -8.972164    2.212779  -11.233939
H       -8.893120    3.027126  -11.962630
H       -8.953555    2.667970  -10.239003
H       -9.955620    1.751570  -11.372057
C       -6.484619    1.933972  -11.219725
H       -5.638774    1.255985  -11.363063
H       -6.399312    2.369266  -10.218429
H       -6.389380    2.747153  -11.949024
C       -5.857149   -4.814353   -9.611160
C       -5.010928   -4.754996   -8.489343
C       -4.169168   -5.842030   -8.238500
H       -3.508767   -5.805615   -7.374169
C       -4.159062   -6.955548   -9.067041
H       -3.498675   -7.791125   -8.852367
C       -4.992542   -6.990974  -10.177412
H       -4.978705   -7.857595  -10.835967
C       -5.849195   -5.929028  -10.473081
C       -4.966901   -3.554213   -7.567242
H       -5.712354   -2.828541   -7.911475
C       -3.598545   -2.877414   -7.639547
H       -2.813739   -3.539616   -7.254938
H       -3.585988   -1.961891   -7.038844
H       -3.335026   -2.604943   -8.665779
C       -5.298567   -3.932380   -6.124462
H       -6.279508   -4.411168   -6.035733
H       -5.301443   -3.045075   -5.483755
H       -4.558634   -4.629068   -5.714267
C       -6.720064   -6.005252  -11.712595
H       -7.314682   -5.085041  -11.774944
C       -7.692559   -7.182192  -11.653033
H       -7.157892   -8.137926  -11.613952
H       -8.334894   -7.201846  -12.539681
H       -8.342007   -7.134467  -10.773132
C       -5.861577   -6.085076  -12.973542
H       -5.194695   -5.220831  -13.060552
H       -6.491910   -6.123427  -13.869153
H       -5.237619   -6.985749  -12.973389
C       -4.494117   -2.343241  -12.019498
H       -4.328112   -2.983156  -12.888067
C       -3.463981   -1.502686  -11.708804
H       -2.557705   -1.523305  -12.326394
C       -3.397902   -0.542610  -10.624473
C       -4.415788   -0.347731   -9.737570
C       -2.139000    0.258604  -10.469706
H       -1.914199    0.851726  -11.365164
H       -2.207470    0.954223   -9.627792
H       -1.263694   -0.379924  -10.293537
H       -4.293463    0.392270   -8.939056

147
[Pd(1)2]
Pd      0.004121000     -0.065181000     -1.394658000
Al       2.149727000     -0.207636000     -0.377820000
N        3.392991000      1.323921000     -0.175072000
N        2.874528000     -1.038878000      1.281248000
C        4.061002000      1.678612000      0.926832000
C        4.151536000      0.851651000      2.056292000
H        4.740979000      1.232170000      2.882836000
C        3.679530000     -0.459255000      2.183656000
C        4.792716000      2.987883000      0.969405000
H        5.453947000      3.099514000      0.104165000
H        5.381933000      3.085446000      1.882304000
H        4.086010000      3.823445000      0.922345000
C        4.129424000     -1.239795000      3.384487000
H        3.279127000     -1.531263000      4.010193000
H        4.825910000     -0.663393000      3.994510000
H        4.614776000     -2.173467000      3.082097000
C        3.539710000      2.130970000     -1.358216000
C        4.422756000      1.671187000     -2.361682000
C        4.592887000      2.456188000     -3.503242000
H        5.271887000      2.124468000     -4.283238000
C        3.897502000      3.648458000     -3.668757000
H        4.045565000      4.245121000     -4.564733000
C        2.994894000      4.055850000     -2.698736000
H        2.419203000      4.967730000     -2.844623000
C        2.791258000      3.309386000     -1.534654000
C        5.158760000      0.351791000     -2.209161000
H        4.446602000     -0.355556000     -1.750987000
C        5.584399000     -0.259540000     -3.537691000
H        4.743288000     -0.352264000     -4.231201000
H        6.000797000     -1.258591000     -3.374491000
H        6.366230000      0.330657000     -4.028495000
C        6.363530000      0.456174000     -1.272924000
H        7.083227000      1.192897000     -1.648878000
H        6.881185000     -0.507461000     -1.204355000
H        6.081095000      0.746993000     -0.257440000
C        1.726113000      3.753166000     -0.554874000
H        1.803535000      3.120611000      0.335693000
C        0.336866000      3.531722000     -1.154116000
H       -0.443812000      3.806097000     -0.435849000
H        0.182270000      2.477753000     -1.429139000
H        0.199770000      4.144884000     -2.053769000
C        1.882787000      5.207976000     -0.116128000
H        2.874848000      5.423025000      0.296497000
H        1.136299000      5.452436000      0.647737000
H        1.724019000      5.897788000     -0.952691000
C        2.572920000     -2.435317000      1.436406000
C        1.543478000     -2.860400000      2.301077000
C        1.259720000     -4.226025000      2.375544000
H        0.460705000     -4.561438000      3.034165000
C        1.964893000     -5.157648000      1.624612000
H        1.721606000     -6.214309000      1.694932000
C        2.978242000     -4.725069000      0.781615000
H        3.533582000     -5.449048000      0.188414000
C        3.301346000     -3.370017000      0.670752000
C        0.721312000     -1.897229000      3.135358000
H        1.205834000     -0.914633000      3.096321000
C       -0.681573000     -1.740471000      2.550060000
H       -1.172416000     -2.715285000      2.436074000
H       -0.636043000     -1.268728000      1.558420000
H       -1.318940000     -1.127223000      3.197971000
C        0.639939000     -2.321460000      4.601216000
H        0.060597000     -3.242944000      4.723620000
H        0.141775000     -1.548435000      5.195593000
H        1.628055000     -2.499467000      5.038758000
C        4.421323000     -2.964334000     -0.268418000
H        4.576407000     -1.881513000     -0.170778000
C        4.044881000     -3.256653000     -1.720975000
H        3.843524000     -4.324154000     -1.868299000
H        4.857528000     -2.974770000     -2.399279000
H        3.145701000     -2.704309000     -2.019604000
C        5.740182000     -3.642642000      0.098771000
H        6.038914000     -3.422177000      1.128545000
H        6.544436000     -3.306771000     -0.564238000
H        5.672223000     -4.731884000      0.001667000
Al      -2.129338000      0.166050000     -0.362975000
N       -3.394498000     -1.339659000     -0.085919000
N       -2.845512000      1.090910000      1.246682000
C       -4.169324000     -1.572692000      0.975232000
C       -4.216871000     -0.710423000      2.080798000
H       -4.850212000     -1.021068000      2.904291000
C       -3.658801000      0.568780000      2.178743000
C       -5.096726000     -2.753248000      0.987068000
H       -5.994458000     -2.531022000      0.397918000
H       -5.418223000     -2.990611000      2.002830000
H       -4.642482000     -3.636668000      0.531854000
C       -4.032424000      1.385234000      3.382943000
H       -3.161276000      1.557516000      4.023560000
H       -4.798617000      0.884857000      3.976534000
H       -4.398732000      2.375419000      3.093724000
C       -3.565838000     -2.157081000     -1.256114000
C       -4.649562000     -1.893305000     -2.117751000
C       -4.791674000     -2.674488000     -3.266191000
H       -5.621053000     -2.476156000     -3.942289000
C       -3.886098000     -3.683639000     -3.564846000
H       -4.013920000     -4.284961000     -4.460836000
C       -2.806544000     -3.909236000     -2.720959000
H       -2.088201000     -4.688523000     -2.963703000
C       -2.615223000     -3.151015000     -1.562958000
C       -5.606315000     -0.738460000     -1.886366000
H       -5.445965000     -0.346706000     -0.873363000
C       -5.295395000      0.391060000     -2.869980000
H       -5.450950000      0.058851000     -3.902684000
H       -4.252642000      0.721081000     -2.787256000
H       -5.946148000      1.255977000     -2.695631000
C       -7.072698000     -1.149158000     -1.994273000
H       -7.727379000     -0.308879000     -1.740450000
H       -7.318960000     -1.980989000     -1.326182000
H       -7.329850000     -1.462801000     -3.011846000
C       -1.441971000     -3.442959000     -0.650255000
H       -1.262458000     -2.545268000     -0.046613000
C       -1.771709000     -4.595635000      0.298537000
H       -2.627046000     -4.365641000      0.943753000
H       -0.915321000     -4.819069000      0.943869000
H       -2.015556000     -5.506438000     -0.261928000
C       -0.144736000     -3.714394000     -1.403942000
H        0.686874000     -3.793995000     -0.693876000
H        0.088338000     -2.891370000     -2.090026000
H       -0.179187000     -4.651361000     -1.973375000
C       -2.495010000      2.480869000      1.355528000
C       -1.481668000      2.913973000      2.232665000
C       -1.198577000      4.281107000      2.301102000
H       -0.412717000      4.622993000      2.972421000
C       -1.891283000      5.202214000      1.528653000
H       -1.660347000      6.261677000      1.600916000
C       -2.865345000      4.757932000      0.642880000
H       -3.387623000      5.478224000      0.019542000
C       -3.175827000      3.401339000      0.527034000
C       -0.653443000      1.954076000      3.062249000
H       -1.118920000      0.964006000      3.001224000
C        0.753758000      1.838219000      2.478729000
H        1.251131000      2.817145000      2.466925000
H        0.720616000      1.462476000      1.446131000
H        1.380819000      1.164981000      3.073854000
C       -0.575238000      2.354932000      4.534523000
H       -0.061318000      1.581112000      5.114665000
H       -1.562701000      2.510962000      4.981065000
H       -0.010173000      3.283915000      4.668100000
C       -4.235647000      2.939202000     -0.455557000
H       -3.939717000      1.938611000     -0.809125000
C       -4.325994000      3.823691000     -1.692228000
H       -4.737030000      4.813172000     -1.463822000
H       -4.986487000      3.368355000     -2.436059000
H       -3.342837000      3.962556000     -2.153722000
C       -5.600807000      2.786757000      0.215200000
H       -5.937163000      3.740957000      0.637527000
H       -5.578235000      2.049348000      1.024215000
H       -6.355295000      2.457402000     -0.508714000

126
[Pd(1)PCy3]
Pd       0.561963000     -0.353021000     -0.963757000
P        2.767456000     -0.368323000     -0.256873000
C        3.474321000      1.356343000     -0.206068000
H        4.523674000      1.306295000      0.127453000
C        2.721021000      2.275312000      0.758733000
H        1.652571000      2.282945000      0.483561000
H        2.774571000      1.889817000      1.785731000
C        3.280328000      3.693220000      0.719817000
H        2.728640000      4.330492000      1.420827000
H        4.324616000      3.680490000      1.068308000
C        3.228457000      4.270676000     -0.688159000
H        3.639534000      5.287247000     -0.706880000
H        2.175026000      4.351869000     -0.996461000
C        3.970648000      3.371396000     -1.669018000
H        5.042376000      3.366440000     -1.417021000
H        3.896752000      3.766812000     -2.689219000
C        3.436371000      1.944595000     -1.622316000
H        3.995480000      1.307284000     -2.320498000
H        2.388439000      1.925191000     -1.964780000
C        4.091712000     -1.291363000     -1.216362000
H        3.823974000     -1.060730000     -2.261352000
C        5.556902000     -0.882991000     -1.030298000
H        5.869729000     -1.076574000      0.005196000
H        5.687502000      0.192912000     -1.194877000
C        6.463599000     -1.654709000     -1.987232000
H        6.213493000     -1.368325000     -3.019826000
H        7.509493000     -1.363883000     -1.833535000
C        6.296181000     -3.161318000     -1.834287000
H        6.632577000     -3.460677000     -0.830149000
H        6.938216000     -3.694251000     -2.545067000
C        4.838712000     -3.569441000     -2.011933000
H        4.719205000     -4.649707000     -1.869233000
H        4.524373000     -3.356908000     -3.044243000
C        3.937151000     -2.805741000     -1.048689000
H        2.886071000     -3.095759000     -1.177096000
H        4.212434000     -3.079504000     -0.018736000
C        2.859765000     -0.896761000      1.527876000
H        2.260315000     -0.099207000      1.997409000
C        2.095232000     -2.193588000      1.816404000
H        1.124011000     -2.165885000      1.302559000
H        2.640546000     -3.053020000      1.402779000
C        1.925263000     -2.388271000      3.319250000
H        1.392402000     -3.324210000      3.526241000
H        1.290921000     -1.578947000      3.713812000
C        3.270060000     -2.369426000      4.038579000
H        3.132369000     -2.478843000      5.120627000
H        3.861495000     -3.238881000      3.714352000
C        4.050762000     -1.097066000      3.726401000
H        5.026167000     -1.109709000      4.226941000
H        3.505747000     -0.229627000      4.131026000
C        4.222366000     -0.906495000      2.220890000
H        4.830083000     -1.731830000      1.818965000
H        4.777698000      0.017587000      2.012477000
Al      -1.747191000      0.127060000     -0.651298000
N       -2.581626000      1.783699000      0.000072000
N       -3.421354000     -0.853921000     -0.362030000
C       -3.893392000      2.031739000      0.115719000
C       -4.867401000      1.034926000     -0.028410000
H       -5.900132000      1.349103000      0.070926000
C       -4.642270000     -0.339786000     -0.174603000
C       -4.359839000      3.423199000      0.430684000
H       -3.893330000      3.798182000      1.347584000
H       -5.443922000      3.462919000      0.543976000
H       -4.065253000      4.118374000     -0.363350000
C       -5.822481000     -1.259999000     -0.081617000
H       -5.830798000     -1.976959000     -0.908467000
H       -6.761532000     -0.705030000     -0.076931000
H       -5.772006000     -1.858084000      0.835306000
C       -1.662287000      2.830699000      0.351269000
C       -1.086374000      2.806152000      1.639200000
C       -0.254465000      3.865204000      2.008451000
H        0.194517000      3.871431000      2.998465000
C        0.031751000      4.897603000      1.122673000
H        0.678045000      5.716273000      1.428917000
C       -0.473779000      4.856733000     -0.169141000
H       -0.201182000      5.635567000     -0.878375000
C       -1.318810000      3.824021000     -0.582805000
C       -1.348151000      1.653085000      2.590257000
H       -1.465008000      0.750494000      1.971068000
C       -0.178615000      1.385394000      3.529781000
H        0.761625000      1.283419000      2.975703000
H       -0.344268000      0.457192000      4.085997000
H       -0.050632000      2.182840000      4.270334000
C       -2.646457000      1.831031000      3.377566000
H       -2.617278000      2.747595000      3.978619000
H       -2.803263000      0.988885000      4.061767000
H       -3.520678000      1.885944000      2.721223000
C       -1.759715000      3.748916000     -2.029788000
H       -2.572373000      3.014643000     -2.101184000
C       -0.594687000      3.236544000     -2.881509000
H       -0.893126000      3.117062000     -3.928512000
H       -0.227717000      2.268779000     -2.513131000
H        0.244182000      3.943650000     -2.849443000
C       -2.285273000      5.076892000     -2.567439000
H       -3.097175000      5.479532000     -1.952126000
H       -2.664636000      4.956036000     -3.586662000
H       -1.497944000      5.837312000     -2.607023000
C       -3.258118000     -2.281258000     -0.339055000
C       -3.163285000     -2.996288000     -1.546739000
C       -2.943142000     -4.374792000     -1.482966000
H       -2.868147000     -4.938866000     -2.410639000
C       -2.810558000     -5.029576000     -0.266602000
H       -2.638556000     -6.102001000     -0.238982000
C       -2.887753000     -4.304199000      0.916049000
H       -2.762761000     -4.813354000      1.869398000
C       -3.107936000     -2.925909000      0.905192000
C       -3.272326000     -2.328025000     -2.902390000
H       -3.470279000     -1.260834000     -2.740379000
C       -1.956936000     -2.445349000     -3.672173000
H       -1.713843000     -3.494900000     -3.874392000
H       -1.126463000     -2.008500000     -3.104585000
H       -2.023308000     -1.928642000     -4.635390000
C       -4.433010000     -2.895501000     -3.718279000
H       -4.282226000     -3.958525000     -3.937388000
H       -4.524940000     -2.375073000     -4.676832000
H       -5.389031000     -2.802915000     -3.192533000
C       -3.099084000     -2.154034000      2.211062000
H       -3.488192000     -1.145369000      2.020408000
C       -1.661590000     -2.005716000      2.712833000
H       -1.217920000     -2.988361000      2.912229000
H       -1.625784000     -1.427545000      3.643957000
H       -1.022159000     -1.506219000      1.971665000
C       -3.980902000     -2.789337000      3.282581000
H       -5.009408000     -2.932808000      2.935625000
H       -4.012569000     -2.158497000      4.176878000
H       -3.600628000     -3.768488000      3.593122000

159
Int-3_M06L
Pd       0.010129000     -0.073170000      1.215736000
Al      -1.965290000     -0.152428000     -0.120663000
N       -3.141775000      1.448708000     -0.400414000
N       -2.624025000     -0.936917000     -1.833375000
C       -3.850796000      1.764531000     -1.488662000
C       -3.946404000      0.922888000     -2.605873000
H       -4.573863000      1.275328000     -3.417501000
C       -3.474225000     -0.390547000     -2.714163000
C       -4.681558000      3.017867000     -1.516788000
H       -5.652122000      2.841139000     -1.037663000
H       -4.876197000      3.331921000     -2.544395000
H       -4.210898000      3.837187000     -0.968990000
C       -4.039246000     -1.220789000     -3.834038000
H       -3.301831000     -1.887783000     -4.285803000
H       -4.476775000     -0.588479000     -4.608734000
H       -4.835024000     -1.866830000     -3.443661000
C       -3.353039000      2.218940000      0.792922000
C       -4.546599000      2.028251000      1.521822000
C       -4.730766000      2.758497000      2.697836000
H       -5.644677000      2.620045000      3.271874000
C       -3.758576000      3.638769000      3.156767000
H       -3.915705000      4.193199000      4.078179000
C       -2.580085000      3.795711000      2.440666000
H       -1.815809000      4.474471000      2.809298000
C       -2.349523000      3.095106000      1.253747000
C       -5.580531000      0.994642000      1.111614000
H       -5.437641000      0.755514000      0.051086000
C       -5.356562000     -0.300722000      1.893197000
H       -4.325914000     -0.665412000      1.781903000
H       -6.038288000     -1.089635000      1.553418000
H       -5.532745000     -0.142110000      2.963930000
C       -7.016792000      1.482619000      1.276635000
H       -7.281084000      1.625870000      2.329815000
H       -7.720305000      0.750040000      0.868971000
H       -7.187065000      2.435703000      0.764836000
C       -1.088971000      3.342875000      0.451043000
H       -0.839897000      2.409595000     -0.072848000
C        0.126094000      3.682711000      1.303920000
H        1.021899000      3.700519000      0.672888000
H        0.282393000      2.928146000      2.083083000
H        0.042320000      4.667889000      1.779615000
C       -1.330411000      4.427798000     -0.598486000
H       -2.105106000      4.135903000     -1.314979000
H       -0.413499000      4.628576000     -1.162956000
H       -1.648282000      5.365106000     -0.124908000
C       -2.287130000     -2.320368000     -2.018164000
C       -1.116113000     -2.656622000     -2.730216000
C       -0.864600000     -4.007428000     -2.981532000
H        0.016443000     -4.284757000     -3.555151000
C       -1.710799000     -5.003478000     -2.507617000
H       -1.493601000     -6.047753000     -2.715392000
C       -2.815516000     -4.656656000     -1.743417000
H       -3.454395000     -5.436183000     -1.332875000
C       -3.122809000     -3.318709000     -1.480200000
C       -0.175628000     -1.589365000     -3.259629000
H       -0.285335000     -0.708426000     -2.610396000
C        1.292259000     -1.999637000     -3.210218000
H        1.512600000     -2.860011000     -3.852483000
H        1.614885000     -2.248209000     -2.194580000
H        1.925479000     -1.177502000     -3.562016000
C       -0.546896000     -1.176850000     -4.684804000
H       -0.552723000     -2.045912000     -5.353804000
H        0.183154000     -0.461086000     -5.078983000
H       -1.532522000     -0.705280000     -4.739780000
C       -4.297467000     -3.001679000     -0.573930000
H       -4.454926000     -1.913890000     -0.575270000
C       -3.965096000     -3.421515000      0.860205000
H       -3.733648000     -4.492360000      0.907037000
H       -4.807883000     -3.229335000      1.532621000
H       -3.093572000     -2.873950000      1.239834000
C       -5.594199000     -3.658815000     -1.040962000
H       -5.842958000     -3.393442000     -2.073718000
H       -6.431518000     -3.353955000     -0.404727000
H       -5.532093000     -4.751543000     -0.990968000
Al       2.060032000      0.140374000      0.035574000
N        3.301787000     -1.439427000     -0.001262000
N        3.046064000      0.960130000     -1.477909000
C        4.236853000     -1.718740000     -0.910634000
C        4.456656000     -0.913649000     -2.040663000
H        5.185278000     -1.279297000     -2.755811000
C        3.946384000      0.366409000     -2.278396000
C        5.156148000     -2.891031000     -0.718843000
H        4.645543000     -3.748216000     -0.273394000
H        5.967011000     -2.620699000     -0.031960000
H        5.612811000     -3.190649000     -1.664124000
C        4.469101000      1.103439000     -3.477882000
H        4.850838000      2.092387000     -3.204372000
H        3.666026000      1.275715000     -4.203168000
H        5.263394000      0.543291000     -3.973213000
C        3.271669000     -2.200716000      1.217014000
C        4.201263000     -1.911373000      2.235927000
C        4.135814000     -2.639428000      3.426813000
H        4.845762000     -2.417429000      4.221182000
C        3.177279000     -3.624758000      3.615690000
H        3.143896000     -4.184918000      4.546098000
C        2.246921000     -3.875571000      2.614716000
H        1.480641000     -4.630031000      2.772152000
C        2.261668000     -3.166105000      1.410861000
C        5.211889000     -0.786255000      2.122330000
H        5.210853000     -0.414479000      1.088931000
C        4.794632000      0.372259000      3.029237000
H        4.764976000      0.053159000      4.077332000
H        3.795734000      0.743760000      2.767425000
H        5.503559000      1.204616000      2.953563000
C        6.633736000     -1.233923000      2.454577000
H        7.345391000     -0.420225000      2.280657000
H        6.949286000     -2.091619000      1.851691000
H        6.727052000     -1.525486000      3.506404000
C        1.242526000     -3.474209000      0.334382000
H        1.071281000     -2.546194000     -0.230613000
C        1.785222000     -4.534675000     -0.624384000
H        2.677850000     -4.187727000     -1.156525000
H        1.033263000     -4.798422000     -1.374582000
H        2.054518000     -5.447844000     -0.079633000
C       -0.117307000     -3.882441000      0.887186000
H       -0.844335000     -3.939498000      0.070347000
H       -0.486908000     -3.141562000      1.606624000
H       -0.096156000     -4.866907000      1.370967000
C        2.797486000      2.365166000     -1.652581000
C        1.880545000      2.839000000     -2.610224000
C        1.700110000      4.220376000     -2.731684000
H        0.989300000      4.595715000     -3.465454000
C        2.392569000      5.115361000     -1.930641000
H        2.239900000      6.184975000     -2.045308000
C        3.263039000      4.633019000     -0.961570000
H        3.780105000      5.334962000     -0.313840000
C        3.471682000      3.262937000     -0.791244000
C        1.048462000      1.924118000     -3.487674000
H        1.413534000      0.896435000     -3.356564000
C       -0.416981000      1.956840000     -3.050051000
H       -0.818954000      2.975619000     -3.107090000
H       -0.529944000      1.611800000     -2.013874000
H       -1.038525000      1.320043000     -3.688981000
C        1.161237000      2.292286000     -4.967448000
H        0.610424000      1.579441000     -5.589486000
H        2.199262000      2.312867000     -5.315336000
H        0.735005000      3.281661000     -5.164988000
C        4.402528000      2.762930000      0.299124000
H        3.985545000      1.812171000      0.669852000
C        4.473302000      3.705252000      1.494780000
H        4.984232000      4.643215000      1.251292000
H        5.036477000      3.241373000      2.309384000
H        3.475736000      3.951282000      1.873127000
C        5.803999000      2.461868000     -0.232964000
H        6.255743000      3.359382000     -0.671821000
H        5.795910000      1.678967000     -0.997590000
H        6.459548000      2.122024000      0.577460000
H        1.015133000      1.110549000      3.552867000
C        0.191860000      0.423329000      3.674023000
C        0.083633000     -0.946219000      3.598388000
O       -0.953085000      0.953567000      4.205518000
C       -1.215251000     -1.264468000      4.103289000
H        0.868344000     -1.631525000      3.299351000
C       -1.805168000     -0.087546000      4.452382000
H       -1.666225000     -2.245384000      4.167408000
C       -3.141703000      0.269229000      4.963927000
H       -3.725434000     -0.635415000      5.146981000
H       -3.083281000      0.836607000      5.899426000
H       -3.686805000      0.891306000      4.243642000

138
Int-3’_M06L
Pd       0.957700000     -0.146985000     -1.195540000
Al      -1.355317000      0.162888000     -0.499482000
N       -2.531425000      1.760803000     -0.425930000
N       -2.927264000     -0.981099000     -0.903088000
C       -3.713463000      1.880793000     -1.044014000
C       -4.380941000      0.794116000     -1.625713000
H       -5.307945000      1.018189000     -2.141197000
C       -4.063961000     -0.562535000     -1.475381000
C       -4.398565000      3.215627000     -1.089749000
H       -5.214690000      3.213798000     -1.813857000
H       -3.695257000      4.015932000     -1.337773000
H       -4.816457000      3.471387000     -0.109692000
C       -5.070413000     -1.568129000     -1.953747000
H       -4.636011000     -2.222477000     -2.715985000
H       -5.951868000     -1.080707000     -2.372103000
H       -5.385713000     -2.226358000     -1.137269000
C       -2.072949000      2.872204000      0.359680000
C       -2.652287000      3.095233000      1.627647000
C       -2.236661000      4.202429000      2.369019000
H       -2.677031000      4.378497000      3.348619000
C       -1.266359000      5.070307000      1.884119000
H       -0.962705000      5.934536000      2.468585000
C       -0.666403000      4.804746000      0.662081000
H        0.118985000      5.461444000      0.292644000
C       -1.038691000      3.701451000     -0.113006000
C       -3.635887000      2.121343000      2.247496000
H       -3.959353000      1.409437000      1.477546000
C       -2.927977000      1.323240000      3.344025000
H       -2.053722000      0.786308000      2.953447000
H       -3.605484000      0.590234000      3.796646000
H       -2.574865000      1.987462000      4.141496000
C       -4.883786000      2.800888000      2.805193000
H       -4.643080000      3.464682000      3.642706000
H       -5.594746000      2.056343000      3.177880000
H       -5.397385000      3.403485000      2.049209000
C       -0.290538000      3.432307000     -1.401206000
H       -0.653745000      2.492458000     -1.834323000
C        1.194288000      3.235516000     -1.095689000
H        1.746401000      2.923214000     -1.986747000
H        1.324115000      2.446360000     -0.344555000
H        1.654384000      4.155408000     -0.712301000
C       -0.512609000      4.532752000     -2.434724000
H       -1.576342000      4.677919000     -2.650726000
H       -0.016841000      4.278062000     -3.376717000
H       -0.111934000      5.494025000     -2.090652000
C       -2.792413000     -2.380956000     -0.611414000
C       -2.311481000     -3.281757000     -1.579532000
C       -2.260770000     -4.641422000     -1.255419000
H       -1.894846000     -5.345443000     -2.000333000
C       -2.661736000     -5.102756000     -0.011767000
H       -2.628607000     -6.164437000      0.216794000
C       -3.069535000     -4.192744000      0.956920000
H       -3.334161000     -4.553358000      1.947178000
C       -3.118856000     -2.823328000      0.690635000
C       -1.783720000     -2.838631000     -2.929012000
H       -1.933196000     -1.753617000     -3.014803000
C       -0.280738000     -3.115041000     -3.003545000
H       -0.078257000     -4.187753000     -2.904981000
H        0.254942000     -2.588761000     -2.201533000
H        0.134906000     -2.784048000     -3.961691000
C       -2.499126000     -3.516644000     -4.096606000
H       -2.331971000     -4.599552000     -4.088087000
H       -2.121387000     -3.137412000     -5.051250000
H       -3.581761000     -3.355782000     -4.079230000
C       -3.490946000     -1.838893000      1.785246000
H       -2.888818000     -0.931056000      1.615133000
C       -3.147807000     -2.353181000      3.179145000
H       -3.804210000     -3.175693000      3.483911000
H       -3.272540000     -1.557872000      3.919411000
H       -2.114364000     -2.709916000      3.238634000
C       -4.960709000     -1.419051000      1.726663000
H       -5.205652000     -0.889208000      0.801418000
H       -5.203480000     -0.749784000      2.560527000
H       -5.617715000     -2.293613000      1.802705000
H       -0.202873000     -0.504270000     -3.718819000
C        0.652031000      0.054359000     -3.352146000
C        1.983366000     -0.419221000     -3.162183000
O        0.719579000      1.330187000     -3.948866000
C        2.839164000      0.635855000     -3.648935000
H        2.268600000     -1.466317000     -3.133124000
C        2.046550000      1.644066000     -4.090883000
H        3.921685000      0.639966000     -3.662102000
C        2.348063000      2.967889000     -4.676636000
H        3.415238000      3.047305000     -4.893532000
H        1.795234000      3.124536000     -5.609455000
H        2.082399000      3.795984000     -4.006922000
P        2.459008000     -0.604918000      0.598433000
C        4.203576000     -0.862076000     -0.030964000
C        4.757133000      0.459777000     -0.574586000
C        5.247233000     -1.590975000      0.821627000
H        4.019891000     -1.502885000     -0.910977000
C        6.043692000      0.235805000     -1.360051000
H        4.965352000      1.144532000      0.261689000
H        3.995361000      0.949430000     -1.197910000
C        6.537775000     -1.799019000      0.030370000
H        5.471797000     -1.017811000      1.731442000
H        4.859308000     -2.560663000      1.158026000
C        7.085581000     -0.483271000     -0.510744000
H        6.436578000      1.189642000     -1.731892000
H        5.818574000     -0.374843000     -2.247887000
H        7.286590000     -2.302660000      0.652896000
H        6.333067000     -2.475214000     -0.813038000
H        8.002232000     -0.657211000     -1.085937000
H        7.369100000      0.163628000      0.333226000
C        2.125431000     -2.176530000      1.562171000
C        2.663827000     -2.260681000      2.994209000
C        0.639992000     -2.560287000      1.538737000
H        2.656040000     -2.936798000      0.961027000
C        2.444145000     -3.648419000      3.590184000
H        2.137529000     -1.519213000      3.614209000
H        3.725542000     -1.994811000      3.032759000
C        0.411210000     -3.938925000      2.147072000
H        0.062579000     -1.802538000      2.096571000
H        0.256062000     -2.517945000      0.510773000
C        0.971285000     -4.035416000      3.560340000
H        2.836156000     -3.687111000      4.613417000
H        3.024698000     -4.381722000      3.009658000
H       -0.657769000     -4.182093000      2.133198000
H        0.899722000     -4.693029000      1.510942000
H        0.827522000     -5.042950000      3.967770000
H        0.410035000     -3.353798000      4.218032000
C        2.588304000      0.847670000      1.779010000
C        1.235541000      1.166462000      2.428348000
C        3.708682000      0.919295000      2.824056000
H        2.784802000      1.665340000      1.063043000
C        1.258163000      2.522405000      3.123914000
H        0.986605000      0.379231000      3.159575000
H        0.445582000      1.138857000      1.665474000
C        3.729444000      2.292036000      3.493928000
H        3.561136000      0.151706000      3.593351000
H        4.682851000      0.717188000      2.366478000
C        2.388303000      2.615063000      4.141086000
H        0.287430000      2.723294000      3.594169000
H        1.388554000      3.305116000      2.360487000
H        4.538300000      2.338725000      4.232746000
H        3.958663000      3.056195000      2.735476000
H        2.412961000      3.608076000      4.605000000
H        2.202561000      1.898410000      4.955518000

159
Int-4_M06L
Pd      -0.672845000     -1.302482000     -0.207910000
Al      -1.034148000      0.939460000      0.130963000
N       -1.777871000      1.693228000      1.754267000
N       -1.707244000      2.339553000     -1.003592000
C       -2.259269000      2.934803000      1.871531000
C       -2.311505000      3.833651000      0.794575000
H       -2.646998000      4.838566000      1.025384000
C       -2.139183000      3.535061000     -0.558780000
C       -2.836735000      3.407548000      3.172412000
H       -3.915479000      3.217385000      3.192059000
H       -2.697676000      4.485491000      3.280968000
H       -2.403378000      2.894212000      4.032510000
C       -2.483519000      4.605793000     -1.551126000
H       -1.609569000      4.864574000     -2.158646000
H       -2.840617000      5.506300000     -1.050519000
H       -3.250549000      4.264841000     -2.253932000
C       -2.006234000      0.753123000      2.824132000
C       -3.291882000      0.205097000      2.994853000
C       -3.472102000     -0.740067000      4.007050000
H       -4.459538000     -1.176270000      4.146329000
C       -2.419863000     -1.146267000      4.811142000
H       -2.579385000     -1.895318000      5.582259000
C       -1.156140000     -0.600760000      4.620348000
H       -0.335290000     -0.926838000      5.251084000
C       -0.920766000      0.357262000      3.632337000
C       -4.477956000      0.550450000      2.113575000
H       -4.190688000      1.361044000      1.429593000
C       -4.883128000     -0.652242000      1.261303000
H       -4.065574000     -0.996818000      0.619424000
H       -5.746625000     -0.403209000      0.633078000
H       -5.171900000     -1.499503000      1.894047000
C       -5.677882000      1.031933000      2.930736000
H       -6.089682000      0.220101000      3.540213000
H       -6.480011000      1.377157000      2.269877000
H       -5.425918000      1.849816000      3.613660000
C        0.451274000      0.985042000      3.472239000
H        0.668718000      1.045605000      2.391255000
C        1.567124000      0.163853000      4.102149000
H        2.539384000      0.572290000      3.810771000
H        1.531120000     -0.880229000      3.777609000
H        1.514175000      0.190375000      5.197320000
C        0.488960000      2.411253000      4.025720000
H       -0.194245000      3.083900000      3.499762000
H        1.497928000      2.828118000      3.931122000
H        0.218415000      2.418662000      5.088418000
C       -1.860802000      2.070921000     -2.413224000
C       -0.869561000      2.455703000     -3.333616000
C       -1.122342000      2.270591000     -4.696731000
H       -0.361806000      2.561899000     -5.418609000
C       -2.326553000      1.743408000     -5.139502000
H       -2.516946000      1.632307000     -6.203425000
C       -3.273398000      1.321172000     -4.213418000
H       -4.192513000      0.858737000     -4.562113000
C       -3.051274000      1.441520000     -2.840232000
C        0.460308000      3.041281000     -2.904976000
H        0.405552000      3.245073000     -1.827872000
C        1.586548000      2.032966000     -3.134958000
H        1.646370000      1.742531000     -4.190667000
H        1.437372000      1.118329000     -2.548791000
H        2.558023000      2.456192000     -2.852798000
C        0.783962000      4.353469000     -3.617882000
H        0.906482000      4.204366000     -4.696070000
H        1.724102000      4.771518000     -3.243000000
H        0.002806000      5.108625000     -3.481916000
C       -4.065531000      0.897152000     -1.849834000
H       -3.504485000      0.556351000     -0.965165000
C       -4.810236000     -0.321411000     -2.385341000
H       -5.527385000     -0.050838000     -3.168942000
H       -5.373078000     -0.801677000     -1.580312000
H       -4.121814000     -1.067486000     -2.792976000
C       -5.059073000      1.965606000     -1.389452000
H       -4.574033000      2.790498000     -0.857716000
H       -5.800973000      1.530999000     -0.709947000
H       -5.600546000      2.386765000     -2.245285000
Al       1.712460000     -0.401958000      0.028859000
N        2.305616000     -1.627999000     -1.397687000
N        3.252699000      0.789175000     -0.247985000
C        3.356044000     -1.475057000     -2.198986000
C        4.134646000     -0.300798000     -2.215921000
H        4.906275000     -0.248911000     -2.975904000
C        4.129410000      0.719893000     -1.265743000
C        3.818552000     -2.609271000     -3.069509000
H        2.996789000     -3.185425000     -3.497414000
H        4.403307000     -3.305808000     -2.456779000
H        4.465436000     -2.252214000     -3.872912000
C        5.191135000      1.776597000     -1.380361000
H        5.805847000      1.839853000     -0.477454000
H        4.726611000      2.762436000     -1.499857000
H        5.844056000      1.594661000     -2.235018000
C        1.510739000     -2.825118000     -1.523303000
C        1.708493000     -3.901328000     -0.638918000
C        0.957559000     -5.063614000     -0.836641000
H        1.091829000     -5.899306000     -0.152797000
C        0.046587000     -5.164232000     -1.876322000
H       -0.526102000     -6.076810000     -2.015163000
C       -0.165052000     -4.076472000     -2.715184000
H       -0.917913000     -4.144671000     -3.495805000
C        0.534501000     -2.881204000     -2.546939000
C        2.650923000     -3.826825000      0.544869000
H        3.147684000     -2.848390000      0.531896000
C        1.857763000     -3.922038000      1.849387000
H        1.377120000     -4.902516000      1.945250000
H        1.070453000     -3.160521000      1.891640000
H        2.515222000     -3.785435000      2.715434000
C        3.735930000     -4.899883000      0.483459000
H        4.418490000     -4.811776000      1.335541000
H        4.331243000     -4.828525000     -0.432866000
H        3.304560000     -5.906792000      0.515379000
C        0.203073000     -1.670685000     -3.405910000
H        0.475858000     -0.782861000     -2.817461000
C        0.976734000     -1.610183000     -4.723799000
H        2.047206000     -1.439019000     -4.578597000
H        0.598444000     -0.787886000     -5.342008000
H        0.857506000     -2.537795000     -5.296913000
C       -1.294288000     -1.565406000     -3.674230000
H       -1.514586000     -0.620318000     -4.176290000
H       -1.856527000     -1.592077000     -2.732157000
H       -1.660574000     -2.370392000     -4.322707000
C        3.679992000      1.497128000      0.925393000
C        3.277021000      2.821156000      1.169885000
C        3.718030000      3.452446000      2.337253000
H        3.406891000      4.477514000      2.533504000
C        4.552624000      2.801274000      3.235082000
H        4.894690000      3.309676000      4.132338000
C        4.949532000      1.493948000      2.977224000
H        5.605037000      0.982449000      3.679478000
C        4.517641000      0.813023000      1.837329000
C        2.408182000      3.582803000      0.193644000
H        2.223623000      2.920157000     -0.661360000
C        1.060111000      3.942461000      0.808733000
H        1.178279000      4.591683000      1.685083000
H        0.517474000      3.050749000      1.147958000
H        0.426352000      4.474246000      0.089762000
C        3.093732000      4.848655000     -0.319315000
H        2.465149000      5.355713000     -1.059702000
H        4.061692000      4.638122000     -0.784814000
H        3.273896000      5.559603000      0.494968000
C        4.989604000     -0.611211000      1.599745000
H        4.417960000     -1.023664000      0.760063000
C        4.723109000     -1.510685000      2.803244000
H        5.276024000     -1.183456000      3.691260000
H        5.036324000     -2.538029000      2.586430000
H        3.657244000     -1.525543000      3.047611000
C        6.469437000     -0.648765000      1.216447000
H        7.095679000     -0.232627000      2.014379000
H        6.673796000     -0.079720000      0.303934000
H        6.795607000     -1.679738000      1.042937000
H        2.042895000     -0.959202000      1.481758000
C       -2.190809000     -2.646737000      0.123854000
C       -3.026345000     -3.409493000     -0.666559000
O       -2.533216000     -2.931489000      1.448780000
C       -3.880537000     -4.175163000      0.178528000
H       -3.007015000     -3.421499000     -1.750471000
C       -3.539444000     -3.849854000      1.459440000
H       -4.645779000     -4.883909000     -0.112041000
C       -4.033195000     -4.282097000      2.784372000
H       -4.763490000     -5.087294000      2.675474000
H       -3.218992000     -4.643404000      3.423460000
H       -4.517255000     -3.461955000      3.332179000

138
Int-4’_M06L
Pd       0.884915000     -0.366279000     -0.943108000
Al      -1.456629000      0.015438000     -0.711817000
N       -2.554901000      1.538596000     -1.182880000
N       -2.918759000     -1.239108000     -0.913437000
C       -3.685297000      1.458626000     -1.899779000
C       -4.308304000      0.241874000     -2.204214000
H       -5.192628000      0.296964000     -2.828393000
C       -4.001847000     -1.017667000     -1.669292000
C       -4.350911000      2.718889000     -2.365129000
H       -5.137638000      2.505121000     -3.089496000
H       -3.626242000      3.407873000     -2.809487000
H       -4.799607000      3.255036000     -1.521570000
C       -4.955057000     -2.142396000     -1.940703000
H       -4.460555000     -2.940140000     -2.504291000
H       -5.821883000     -1.800762000     -2.507127000
H       -5.298005000     -2.599807000     -1.006936000
C       -2.146079000      2.830576000     -0.701352000
C       -2.777102000      3.352337000      0.447783000
C       -2.395729000      4.616883000      0.899097000
H       -2.873123000      5.028270000      1.786686000
C       -1.412794000      5.348004000      0.243295000
H       -1.132318000      6.333412000      0.605243000
C       -0.775451000      4.801523000     -0.861636000
H        0.009431000      5.362883000     -1.364762000
C       -1.118124000      3.537214000     -1.352210000
C       -3.805713000      2.562264000      1.235778000
H       -4.068414000      1.662785000      0.664283000
C       -3.203975000      2.101116000      2.563940000
H       -2.302540000      1.493815000      2.412909000
H       -3.924908000      1.504084000      3.134273000
H       -2.920970000      2.960014000      3.183974000
C       -5.092213000      3.347182000      1.480746000
H       -4.915164000      4.223481000      2.113756000
H       -5.833587000      2.723414000      1.990708000
H       -5.540965000      3.704190000      0.548313000
C       -0.376113000      2.987124000     -2.553034000
H       -0.762653000      1.983822000     -2.769233000
C        1.115122000      2.844119000     -2.251642000
H        1.643448000      2.376541000     -3.087180000
H        1.277115000      2.199327000     -1.376965000
H        1.576707000      3.819135000     -2.051224000
C       -0.599837000      3.851277000     -3.793187000
H       -1.661478000      3.939079000     -4.048003000
H       -0.081984000      3.425013000     -4.657550000
H       -0.213369000      4.866366000     -3.645410000
C       -2.772927000     -2.517860000     -0.272149000
C       -2.232115000     -3.611555000     -0.972079000
C       -2.147934000     -4.840325000     -0.309395000
H       -1.728718000     -5.694005000     -0.837873000
C       -2.580574000     -4.985123000      0.999636000
H       -2.518548000     -5.951203000      1.493054000
C       -3.063079000     -3.879950000      1.692364000
H       -3.360488000     -3.990794000      2.731547000
C       -3.145828000     -2.625721000      1.085651000
C       -1.669692000     -3.490173000     -2.373751000
H       -1.904933000     -2.488573000     -2.755767000
C       -0.146570000     -3.619452000     -2.327401000
H        0.146492000     -4.625174000     -2.001574000
H        0.297494000     -2.891486000     -1.637846000
H        0.298033000     -3.435970000     -3.310231000
C       -2.257864000     -4.520355000     -3.336593000
H       -1.990193000     -5.540555000     -3.040015000
H       -1.867288000     -4.365582000     -4.346680000
H       -3.350979000     -4.475219000     -3.389653000
C       -3.603101000     -1.409550000      1.871692000
H       -2.992587000     -0.558330000      1.524621000
C       -3.363312000     -1.546696000      3.370842000
H       -4.034814000     -2.283607000      3.825151000
H       -3.550467000     -0.593293000      3.873611000
H       -2.334625000     -1.848942000      3.593405000
C       -5.066180000     -1.051245000      1.604800000
H       -5.247586000     -0.787652000      0.558743000
H       -5.370126000     -0.192850000      2.215486000
H       -5.723494000     -1.889875000      1.862655000
H       -0.271454000     -0.386105000     -2.197337000
C        2.432448000     -0.898453000     -2.253994000
C        3.140080000     -2.054033000     -2.489423000
O        2.915457000      0.055909000     -3.142619000
C        4.077223000     -1.804184000     -3.540955000
H        2.994910000     -2.988617000     -1.959415000
C        3.907282000     -0.503872000     -3.905930000
H        4.789056000     -2.495262000     -3.974621000
C        4.563787000      0.382589000     -4.889610000
H        5.329328000     -0.167539000     -5.441573000
H        3.853861000      0.791791000     -5.618802000
H        5.051081000      1.240539000     -4.408058000
P        2.177845000     -0.197079000      0.983127000
C        3.979189000     -0.409891000      0.578605000
C        4.490623000      0.797675000     -0.217500000
C        4.979873000     -0.836557000      1.656115000
H        3.925716000     -1.238612000     -0.145320000
C        5.846311000      0.491374000     -0.843294000
H        4.586025000      1.671030000      0.446420000
H        3.764446000      1.064368000     -0.995472000
C        6.336793000     -1.129935000      1.016435000
H        5.101677000     -0.054739000      2.419040000
H        4.623030000     -1.729992000      2.184268000
C        6.853637000      0.060661000      0.216803000
H        6.214826000      1.365147000     -1.393921000
H        5.715090000     -0.311373000     -1.583908000
H        7.060366000     -1.423915000      1.786020000
H        6.229745000     -1.993088000      0.343265000
H        7.820230000     -0.179228000     -0.241056000
H        7.038334000      0.901385000      0.903464000
C        1.836802000     -1.530592000      2.245003000
C        2.242255000     -1.215222000      3.689283000
C        0.390196000     -2.039842000      2.203218000
H        2.475875000     -2.357564000      1.888008000
C        2.064866000     -2.430183000      4.594308000
H        1.608585000     -0.397555000      4.064005000
H        3.273882000     -0.852243000      3.738785000
C        0.200848000     -3.240504000      3.124329000
H       -0.289246000     -1.222392000      2.501573000
H        0.108254000     -2.292984000      1.172283000
C        0.630279000     -2.938368000      4.554029000
H        2.362915000     -2.182719000      5.619771000
H        2.744358000     -3.228420000      4.259209000
H       -0.842909000     -3.572943000      3.093360000
H        0.796313000     -4.080820000      2.736558000
H        0.514690000     -3.824556000      5.188563000
H       -0.033848000     -2.167938000      4.975673000
C        2.035924000      1.496210000      1.767383000
C        0.621537000      1.812865000      2.262371000
C        3.067249000      1.913351000      2.825400000
H        2.210388000      2.140360000      0.887014000
C        0.481567000      3.289449000      2.612582000
H        0.395859000      1.198147000      3.149761000
H       -0.109701000      1.529945000      1.493633000
C        2.928340000      3.398593000      3.151002000
H        2.918709000      1.334389000      3.744918000
H        4.085500000      1.701924000      2.485922000
C        1.522205000      3.729692000      3.633720000
H       -0.533743000      3.498290000      2.972135000
H        0.599728000      3.878350000      1.690687000
H        3.674893000      3.689780000      3.899053000
H        3.150495000      3.985251000      2.246871000
H        1.428033000      4.801238000      3.844797000
H        1.338964000      3.209934000      4.586356000

159
Int-5_M06L
Pd      -0.134906000      0.064891000     -0.017611000
Al      -2.392030000     -0.418220000      0.357318000
N       -3.272124000     -2.075924000     -0.042243000
N       -3.933376000      0.362884000      1.186403000
C       -4.505967000     -2.436372000      0.323241000
C       -5.361741000     -1.575008000      1.024107000
H       -6.343591000     -1.964343000      1.267593000
C       -5.114705000     -0.245696000      1.384765000
C       -5.021282000     -3.791608000     -0.056894000
H       -5.212636000     -3.844053000     -1.134493000
H       -5.949970000     -4.023725000      0.466023000
H       -4.280607000     -4.567779000      0.156532000
C       -6.240840000      0.530957000      1.997667000
H       -5.949482000      0.966475000      2.958410000
H       -7.121056000     -0.095539000      2.143987000
H       -6.515131000      1.377173000      1.358448000
C       -2.493732000     -2.935667000     -0.894937000
C       -2.754676000     -2.938921000     -2.280232000
C       -1.935380000     -3.718855000     -3.095778000
H       -2.118245000     -3.738697000     -4.167122000
C       -0.879529000     -4.453050000     -2.568266000
H       -0.242576000     -5.038961000     -3.226370000
C       -0.634062000     -4.425458000     -1.203775000
H        0.194379000     -4.997357000     -0.790738000
C       -1.428599000     -3.665619000     -0.340578000
C       -3.829629000     -2.056678000     -2.887840000
H       -4.600305000     -1.876172000     -2.126277000
C       -3.244638000     -0.695344000     -3.269355000
H       -2.735111000     -0.205589000     -2.429436000
H       -4.030099000     -0.022987000     -3.634936000
H       -2.486723000     -0.795678000     -4.055244000
C       -4.523444000     -2.695114000     -4.086924000
H       -3.848279000     -2.783063000     -4.944913000
H       -5.367107000     -2.078400000     -4.411171000
H       -4.902885000     -3.697238000     -3.860174000
C       -1.144451000     -3.682792000      1.148277000
H       -1.745210000     -2.895838000      1.622792000
C        0.318433000     -3.387046000      1.455278000
H        0.487351000     -3.347995000      2.537067000
H        0.627373000     -2.421707000      1.032165000
H        0.981919000     -4.160821000      1.054345000
C       -1.570195000     -5.016897000      1.763297000
H       -2.634800000     -5.221939000      1.606621000
H       -1.382573000     -5.027912000      2.841978000
H       -1.007569000     -5.846522000      1.319711000
C       -3.815725000      1.753466000      1.544543000
C       -3.399002000      2.104526000      2.842346000
C       -3.342282000      3.461232000      3.171902000
H       -3.030988000      3.746473000      4.175202000
C       -3.658650000      4.442908000      2.242693000
H       -3.607207000      5.492785000      2.518135000
C       -4.013250000      4.077243000      0.950624000
H       -4.223465000      4.846848000      0.210791000
C       -4.097654000      2.734871000      0.573647000
C       -2.980784000      1.075475000      3.873989000
H       -3.083040000      0.079681000      3.425140000
C       -1.510240000      1.260640000      4.250911000
H       -1.346618000      2.231662000      4.733963000
H       -0.861908000      1.201762000      3.370273000
H       -1.193485000      0.483459000      4.954619000
C       -3.862620000      1.124031000      5.120969000
H       -3.784941000      2.095130000      5.622913000
H       -3.558028000      0.358541000      5.841583000
H       -4.920088000      0.960376000      4.888704000
C       -4.419715000      2.383096000     -0.866546000
H       -4.623414000      1.304424000     -0.922176000
C       -3.203666000      2.669954000     -1.750051000
H       -2.932956000      3.732556000     -1.706171000
H       -3.403318000      2.415582000     -2.796347000
H       -2.326083000      2.090802000     -1.436706000
C       -5.658408000      3.106176000     -1.388667000
H       -6.536259000      2.929836000     -0.758364000
H       -5.897198000      2.767797000     -2.401822000
H       -5.502823000      4.189259000     -1.440216000
Al       2.247935000      0.478380000      0.482249000
N        3.254570000      2.063348000     -0.087172000
N        3.862979000     -0.317347000      1.276901000
C        4.477426000      2.431438000      0.315875000
C        5.303228000      1.602320000      1.085365000
H        6.277780000      2.000299000      1.344447000
C        5.047546000      0.283345000      1.472480000
C        5.029872000      3.764984000     -0.097086000
H        4.291266000      4.559477000      0.044867000
H        5.279773000      3.772467000     -1.163840000
H        5.933027000      4.006609000      0.465232000
C        6.165649000     -0.474431000      2.126879000
H        5.905418000     -0.760724000      3.151717000
H        7.080600000      0.118403000      2.154900000
H        6.365739000     -1.410422000      1.595635000
C        2.592693000      2.904984000     -1.049979000
C        2.996956000      2.824155000     -2.400435000
C        2.382014000      3.668377000     -3.323162000
H        2.677107000      3.620441000     -4.367892000
C        1.385581000      4.557244000     -2.933268000
H        0.920165000      5.208968000     -3.667823000
C        0.973129000      4.591476000     -1.610053000
H        0.179317000      5.272074000     -1.306921000
C        1.560384000      3.766208000     -0.644161000
C        4.026103000      1.800500000     -2.844239000
H        4.748228000      1.661274000     -2.027994000
C        3.350993000      0.449538000     -3.087971000
H        2.644828000      0.510706000     -3.923478000
H        2.759459000      0.118213000     -2.224474000
H        4.095333000     -0.323952000     -3.313916000
C        4.819377000      2.227450000     -4.073895000
H        5.625236000      1.514264000     -4.271639000
H        5.267737000      3.219298000     -3.951706000
H        4.192739000      2.254251000     -4.971666000
C        1.079937000      3.857545000      0.789871000
H        1.605517000      3.093331000      1.377757000
C        1.413803000      5.218534000      1.399645000
H        2.489606000      5.423798000      1.380541000
H        1.080379000      5.271925000      2.441183000
H        0.915991000      6.026914000      0.851673000
C       -0.413989000      3.562834000      0.893472000
H       -0.743028000      3.572039000      1.938469000
H       -0.651237000      2.573933000      0.472544000
H       -1.011811000      4.310122000      0.357792000
C        3.745808000     -1.697797000      1.666655000
C        3.503742000     -2.025550000      3.016298000
C        3.431245000     -3.374344000      3.367827000
H        3.244336000     -3.642511000      4.405203000
C        3.587357000     -4.376042000      2.417119000
H        3.533851000     -5.420733000      2.711577000
C        3.786124000     -4.034532000      1.087235000
H        3.876373000     -4.816721000      0.335569000
C        3.860203000     -2.698190000      0.683200000
C        3.258856000     -0.954097000      4.060440000
H        3.664883000     -0.008806000      3.679494000
C        1.754144000     -0.757605000      4.258377000
H        1.299587000     -1.667656000      4.669237000
H        1.241970000     -0.535096000      3.313833000
H        1.554513000      0.061898000      4.957605000
C        3.946230000     -1.244079000      5.391497000
H        3.828516000     -0.397828000      6.075140000
H        5.018433000     -1.432019000      5.269710000
H        3.515329000     -2.118783000      5.890297000
C        4.021494000     -2.380183000     -0.790255000
H        4.173466000     -1.297204000     -0.893265000
C        2.747466000     -2.749612000     -1.552914000
H        2.544937000     -3.824927000     -1.469886000
H        2.839994000     -2.506098000     -2.616839000
H        1.866406000     -2.214680000     -1.175866000
C        5.243077000     -3.065571000     -1.398264000
H        5.145776000     -4.156749000     -1.374604000
H        6.164839000     -2.805849000     -0.867470000
H        5.364301000     -2.774849000     -2.446709000
H       -0.886908000     -0.277048000      1.540032000
C       -0.014170000      0.270196000     -2.065622000
C       -0.132741000      1.308150000     -2.960776000
O        0.180522000     -0.888921000     -2.817496000
C       -0.002694000      0.783488000     -4.282124000
H       -0.276258000      2.345836000     -2.687286000
C        0.189486000     -0.559809000     -4.148112000
H       -0.031933000      1.329168000     -5.218085000
C        0.413819000     -1.663419000     -5.105868000
H        0.501145000     -1.269801000     -6.121825000
H        1.332944000     -2.220883000     -4.880663000
H       -0.402780000     -2.398813000     -5.101231000

138
Int-5’_M06L
Pd      -0.368572000      0.355435000      0.272887000
Al       1.798616000      0.015844000     -0.466727000
N        2.651881000     -1.507265000     -1.248695000
N        3.324979000      1.145057000     -0.639542000
C        3.813588000     -1.497765000     -1.910740000
C        4.589081000     -0.338321000     -2.054428000
H        5.490491000     -0.431522000     -2.648868000
C        4.392542000      0.891048000     -1.410911000
C        4.323455000     -2.775232000     -2.501934000
H        4.414933000     -3.547164000     -1.730918000
H        5.293035000     -2.637325000     -2.980976000
H        3.618140000     -3.169559000     -3.241386000
C        5.452124000      1.939639000     -1.558304000
H        5.045933000      2.839934000     -2.031227000
H        6.289385000      1.578471000     -2.156142000
H        5.824033000      2.253793000     -0.577523000
C        1.966372000     -2.745031000     -0.985352000
C        2.137477000     -3.341652000      0.280028000
C        1.369007000     -4.466965000      0.586383000
H        1.485215000     -4.933372000      1.562540000
C        0.463555000     -4.990914000     -0.326134000
H       -0.133647000     -5.860652000     -0.066170000
C        0.322640000     -4.397398000     -1.573874000
H       -0.388809000     -4.807526000     -2.288484000
C        1.061934000     -3.266952000     -1.928753000
C        3.133578000     -2.824924000      1.302173000
H        3.622952000     -1.932520000      0.887366000
C        2.453073000     -2.412648000      2.606297000
H        1.716174000     -1.618603000      2.448366000
H        3.195463000     -2.050632000      3.326924000
H        1.932299000     -3.257967000      3.070553000
C        4.228402000     -3.860182000      1.562559000
H        3.810648000     -4.772019000      2.004100000
H        4.974069000     -3.468848000      2.262456000
H        4.748886000     -4.150357000      0.643765000
C        0.838135000     -2.629735000     -3.286185000
H        1.576034000     -1.827550000     -3.414599000
C       -0.549103000     -1.992212000     -3.357876000
H       -0.712679000     -1.504129000     -4.325264000
H       -0.674421000     -1.240710000     -2.571034000
H       -1.332267000     -2.750642000     -3.229460000
C        1.026256000     -3.631548000     -4.424696000
H        2.003768000     -4.124112000     -4.388116000
H        0.934833000     -3.135594000     -5.395980000
H        0.266260000     -4.419649000     -4.390354000
C        3.276811000      2.361285000      0.130682000
C        2.845837000      3.555998000     -0.472570000
C        2.799482000      4.711404000      0.312010000
H        2.464601000      5.643516000     -0.137992000
C        3.156110000      4.681656000      1.651545000
H        3.118132000      5.589804000      2.246680000
C        3.535173000      3.481102000      2.241787000
H        3.774278000      3.463383000      3.300401000
C        3.591925000      2.294775000      1.507187000
C        2.359567000      3.609241000     -1.907579000
H        2.632155000      2.666943000     -2.399251000
C        0.832661000      3.717826000     -1.942285000
H        0.502101000      4.662331000     -1.494020000
H        0.356547000      2.899035000     -1.390252000
H        0.466504000      3.689636000     -2.974638000
C        2.993452000      4.749452000     -2.701738000
H        2.688938000      5.727082000     -2.313085000
H        2.681285000      4.708931000     -3.749752000
H        4.087949000      4.717027000     -2.675171000
C        3.932577000      0.973721000      2.181172000
H        3.166576000      0.247313000      1.851788000
C        3.846695000      1.029797000      3.701714000
H        4.647771000      1.646185000      4.126689000
H        3.959399000      0.023842000      4.116270000
H        2.886401000      1.417596000      4.047841000
C        5.304979000      0.423400000      1.783756000
H        5.390388000      0.193864000      0.718968000
H        5.509100000     -0.504038000      2.330708000
H        6.096529000      1.136708000      2.042468000
H        0.243794000      0.503361000     -1.401091000
C       -0.207247000      0.052632000      2.287715000
C        0.311970000      0.784994000      3.330539000
O       -0.783887000     -1.086335000      2.841476000
C        0.023526000      0.097766000      4.550723000
H        0.818539000      1.736344000      3.217383000
C       -0.643181000     -1.038393000      4.205662000
H        0.277084000      0.400370000      5.559315000
C       -1.226928000     -2.161932000      4.967595000
H       -1.048040000     -2.027272000      6.036888000
H       -2.312100000     -2.241079000      4.817816000
H       -0.798708000     -3.128988000      4.674453000
P       -2.772439000      0.660945000     -0.095922000
C       -3.137445000      1.936041000     -1.418731000
C       -2.552724000      1.506244000     -2.769290000
C       -4.577111000      2.437710000     -1.580577000
H       -2.539498000      2.799831000     -1.079159000
C       -2.648715000      2.625586000     -3.799715000
H       -3.099691000      0.627300000     -3.145582000
H       -1.510545000      1.187421000     -2.634653000
C       -4.656630000      3.552743000     -2.620890000
H       -5.232709000      1.612066000     -1.890043000
H       -4.969602000      2.798778000     -0.622550000
C       -4.084135000      3.109836000     -3.961282000
H       -2.239905000      2.291108000     -4.760643000
H       -2.021410000      3.468215000     -3.472540000
H       -5.694042000      3.888809000     -2.732870000
H       -4.088409000      4.421991000     -2.257519000
H       -4.139403000      3.924702000     -4.692285000
H       -4.699085000      2.290756000     -4.363933000
C       -3.942553000      1.129001000      1.291933000
C       -5.392470000      0.643571000      1.179387000
C       -3.375991000      0.740216000      2.662078000
H       -3.951416000      2.232595000      1.244916000
C       -6.252749000      1.204503000      2.308443000
H       -5.398883000     -0.454548000      1.246452000
H       -5.828409000      0.895596000      0.207187000
C       -4.240935000      1.263558000      3.802200000
H       -3.304882000     -0.355524000      2.723563000
H       -2.350274000      1.104009000      2.764872000
C       -5.691592000      0.818700000      3.671136000
H       -7.287549000      0.857958000      2.200801000
H       -6.284612000      2.301694000      2.223389000
H       -3.816839000      0.940834000      4.760727000
H       -4.202764000      2.363608000      3.805147000
H       -6.304808000      1.241002000      4.475860000
H       -5.745945000     -0.274742000      3.781904000
C       -3.292277000     -0.981425000     -0.815052000
C       -3.041228000     -2.106090000      0.200317000
C       -4.646263000     -1.160024000     -1.511765000
H       -2.526331000     -1.104133000     -1.598028000
C       -3.157820000     -3.475070000     -0.460764000
H       -3.773015000     -2.029881000      1.020609000
H       -2.051595000     -1.983371000      0.661767000
C       -4.717698000     -2.529050000     -2.184587000
H       -5.466420000     -1.078683000     -0.789204000
H       -4.808396000     -0.371433000     -2.255536000
C       -4.491027000     -3.649690000     -1.177047000
H       -3.005036000     -4.267766000      0.281308000
H       -2.339811000     -3.579141000     -1.189947000
H       -5.681655000     -2.651690000     -2.692457000
H       -3.945336000     -2.583242000     -2.968069000
H       -4.540594000     -4.627762000     -1.670215000
H       -5.306061000     -3.635731000     -0.437701000

159
Int-6_M06L
Pd       0.210373000      0.113268000      0.591983000
Al      -2.346259000     -0.346059000      0.563470000
N       -3.515484000     -1.837299000      0.289711000
N       -3.682518000      0.777169000      1.358841000
C       -4.635453000     -2.025785000      0.992894000
C       -5.165771000     -1.055255000      1.855656000
H       -6.051006000     -1.339609000      2.412785000
C       -4.762269000      0.284552000      1.974869000
C       -5.391379000     -3.307705000      0.822511000
H       -5.876487000     -3.339085000     -0.159532000
H       -6.163275000     -3.418434000      1.584933000
H       -4.718118000     -4.169610000      0.858535000
C       -5.597685000      1.184599000      2.835544000
H       -5.101548000      1.344369000      3.799329000
H       -6.578245000      0.748336000      3.030262000
H       -5.726342000      2.172150000      2.384765000
C       -3.138016000     -2.757734000     -0.744305000
C       -3.732017000     -2.640184000     -2.016804000
C       -3.245352000     -3.448670000     -3.044825000
H       -3.685202000     -3.362098000     -4.037270000
C       -2.199571000     -4.338711000     -2.830776000
H       -1.826903000     -4.948895000     -3.649395000
C       -1.638192000     -4.449377000     -1.565932000
H       -0.827857000     -5.155238000     -1.391887000
C       -2.095582000     -3.670121000     -0.500090000
C       -4.846086000     -1.652742000     -2.315316000
H       -5.145449000     -1.170109000     -1.375484000
C       -4.381890000     -0.549078000     -3.267546000
H       -3.565819000      0.041664000     -2.842678000
H       -5.211672000      0.127650000     -3.502320000
H       -4.026559000     -0.974274000     -4.213902000
C       -6.075935000     -2.354692000     -2.892348000
H       -5.861974000     -2.784362000     -3.877351000
H       -6.902005000     -1.647306000     -3.018547000
H       -6.426668000     -3.172117000     -2.253656000
C       -1.481328000     -3.847703000      0.874979000
H       -1.951830000     -3.127679000      1.555793000
C        0.017487000     -3.566466000      0.871765000
H        0.433446000     -3.654383000      1.881767000
H        0.244215000     -2.550069000      0.517651000
H        0.555415000     -4.277301000      0.233195000
C       -1.761941000     -5.251011000      1.414399000
H       -2.834076000     -5.472074000      1.454672000
H       -1.355831000     -5.366138000      2.424429000
H       -1.294778000     -6.015489000      0.782631000
C       -3.383636000      2.178876000      1.420122000
C       -2.709012000      2.716559000      2.533642000
C       -2.420785000      4.084323000      2.526084000
H       -1.897891000      4.516283000      3.377634000
C       -2.768495000      4.889129000      1.451077000
H       -2.529658000      5.949443000      1.464833000
C       -3.405325000      4.333596000      0.346580000
H       -3.659500000      4.966484000     -0.499228000
C       -3.723367000      2.974807000      0.303556000
C       -2.272677000      1.875759000      3.718560000
H       -2.652371000      0.856018000      3.575193000
C       -0.748672000      1.787555000      3.805071000
H       -0.313951000      2.777013000      3.993800000
H       -0.303959000      1.389922000      2.881949000
H       -0.449610000      1.129290000      4.627894000
C       -2.831772000      2.419056000      5.034714000
H       -2.401064000      3.398844000      5.269997000
H       -2.583943000      1.749976000      5.864610000
H       -3.919331000      2.544076000      5.013394000
C       -4.441514000      2.374348000     -0.892319000
H       -4.049421000      1.357047000     -1.026355000
C       -4.181516000      3.126824000     -2.191091000
H       -4.647724000      4.118850000     -2.193117000
H       -4.604458000      2.573171000     -3.034956000
H       -3.110500000      3.249564000     -2.378391000
C       -5.946685000      2.253331000     -0.644665000
H       -6.177281000      1.583452000      0.188828000
H       -6.450518000      1.853434000     -1.531820000
H       -6.389171000      3.232025000     -0.423896000
Al       2.541772000      0.361133000      0.414547000
N        3.724424000      1.722154000     -0.395690000
N        4.103195000     -0.750690000      0.858888000
C        5.048031000      1.842468000     -0.231329000
C        5.818876000      0.878952000      0.430248000
H        6.877744000      1.090436000      0.527771000
C        5.388817000     -0.376562000      0.878762000
C        5.764701000      3.027083000     -0.811320000
H        5.225602000      3.956983000     -0.607208000
H        5.827852000      2.946197000     -1.902584000
H        6.780003000      3.104719000     -0.419350000
C        6.430276000     -1.327137000      1.392107000
H        6.241890000     -1.579215000      2.441580000
H        7.431595000     -0.902613000      1.309989000
H        6.400964000     -2.276143000      0.847490000
C        3.061029000      2.647098000     -1.271085000
C        3.176105000      2.465364000     -2.665744000
C        2.505284000      3.350600000     -3.509941000
H        2.582927000      3.219457000     -4.587005000
C        1.727271000      4.383228000     -2.998521000
H        1.212044000      5.063768000     -3.671106000
C        1.607066000      4.533534000     -1.625001000
H        0.994338000      5.337271000     -1.221269000
C        2.263970000      3.674989000     -0.737504000
C        3.926872000      1.284606000     -3.251278000
H        4.639985000      0.916314000     -2.503279000
C        2.940269000      0.151715000     -3.534680000
H        2.217286000      0.458457000     -4.299725000
H        2.359745000     -0.116633000     -2.641208000
H        3.457825000     -0.745138000     -3.895792000
C        4.724077000      1.634346000     -4.503809000
H        5.327490000      0.779519000     -4.824149000
H        5.399353000      2.480209000     -4.337266000
H        4.071880000      1.895881000     -5.343888000
C        2.122199000      3.911785000      0.751652000
H        2.629691000      3.093789000      1.279159000
C        2.799630000      5.219948000      1.160836000
H        3.861780000      5.232163000      0.893776000
H        2.723783000      5.377515000      2.241580000
H        2.328112000      6.077783000      0.667394000
C        0.659901000      3.895720000      1.182938000
H        0.571529000      4.079190000      2.259116000
H        0.196076000      2.921604000      0.969545000
H        0.075482000      4.669616000      0.671893000
C        3.789466000     -2.107155000      1.217876000
C        3.621504000     -2.462043000      2.570560000
C        3.362212000     -3.799423000      2.877204000
H        3.230540000     -4.085810000      3.918623000
C        3.261621000     -4.762325000      1.881144000
H        3.068130000     -5.799715000      2.140577000
C        3.376570000     -4.384473000      0.550722000
H        3.258805000     -5.129569000     -0.234465000
C        3.623146000     -3.056805000      0.191500000
C        3.644639000     -1.431914000      3.681803000
H        4.043811000     -0.496084000      3.270637000
C        2.216237000     -1.156332000      4.158836000
H        1.773863000     -2.063925000      4.587711000
H        1.573113000     -0.828244000      3.332011000
H        2.206553000     -0.380496000      4.932605000
C        4.535570000     -1.843329000      4.851562000
H        4.586318000     -1.043037000      5.596318000
H        5.558868000     -2.072046000      4.534118000
H        4.146766000     -2.731713000      5.361148000
C        3.679896000     -2.691371000     -1.279965000
H        3.881150000     -1.614480000     -1.359619000
C        2.334292000     -2.960143000     -1.956286000
H        2.045912000     -4.014125000     -1.863563000
H        2.386423000     -2.726119000     -3.025477000
H        1.531440000     -2.355506000     -1.513564000
C        4.811826000     -3.420419000     -2.001319000
H        4.665949000     -4.506379000     -1.977647000
H        5.785459000     -3.209850000     -1.546973000
H        4.860526000     -3.119933000     -3.053413000
H       -1.180462000     -0.652997000      1.722273000
C       -1.548072000      0.271217000     -1.145228000
C       -1.040084000      1.470092000     -1.618292000
O       -1.294612000     -0.687292000     -2.135050000
C       -0.506817000      1.247864000     -2.919716000
H       -1.083715000      2.415544000     -1.087353000
C       -0.682472000     -0.079124000     -3.184689000
H       -0.024016000      1.970759000     -3.564474000
C       -0.347232000     -0.950047000     -4.330694000
H        0.045494000     -0.358585000     -5.160730000
H        0.406981000     -1.700745000     -4.060463000
H       -1.226672000     -1.500689000     -4.684266000

159
Int-6b_M06L
Pd       0.032573000     -1.278387000     -0.288456000
Al       1.722911000      0.336357000      0.109555000
N        2.399765000      2.061062000     -0.414655000
N        2.536460000      0.366244000      1.861781000
C        2.980159000      2.933866000      0.418780000
C        3.166765000      2.684833000      1.783744000
H        3.568505000      3.505104000      2.369726000
C        3.016135000      1.463270000      2.454974000
C        3.520246000      4.233932000     -0.103408000
H        4.604988000      4.160717000     -0.237773000
H        3.342815000      5.033116000      0.620778000
H        3.084509000      4.515949000     -1.063041000
C        3.422353000      1.446617000      3.902058000
H        2.649860000      1.944538000      4.499764000
H        4.346140000      2.010143000      4.052672000
H        3.554351000      0.437752000      4.295616000
C        2.474928000      2.262350000     -1.836239000
C        3.680408000      1.975664000     -2.506760000
C        3.687157000      2.046883000     -3.902064000
H        4.607395000      1.818317000     -4.437067000
C        2.544801000      2.386285000     -4.609872000
H        2.566954000      2.425807000     -5.695774000
C        1.370218000      2.685633000     -3.928338000
H        0.485063000      2.961673000     -4.492497000
C        1.305344000      2.635181000     -2.534291000
C        4.969853000      1.601778000     -1.794921000
H        4.801445000      1.640373000     -0.710337000
C        5.434148000      0.183555000     -2.131847000
H        4.732108000     -0.572915000     -1.773570000
H        6.412627000     -0.011398000     -1.677596000
H        5.542829000      0.052905000     -3.215138000
C        6.083065000      2.596591000     -2.134484000
H        6.379894000      2.508095000     -3.185523000
H        6.974342000      2.403768000     -1.528216000
H        5.778391000      3.635375000     -1.973752000
C        0.030068000      3.004598000     -1.793376000
H       -0.160986000      2.213708000     -1.047832000
C       -1.196738000      3.079515000     -2.691519000
H       -2.087332000      3.249679000     -2.078127000
H       -1.357143000      2.152245000     -3.249709000
H       -1.120898000      3.909999000     -3.404687000
C        0.168378000      4.326611000     -1.033341000
H        0.918968000      4.281738000     -0.241132000
H       -0.785372000      4.587734000     -0.561531000
H        0.441126000      5.141658000     -1.715003000
C        2.602677000     -0.911186000      2.516492000
C        1.537974000     -1.362880000      3.322720000
C        1.664144000     -2.615317000      3.931340000
H        0.860307000     -2.971085000      4.572969000
C        2.779278000     -3.413097000      3.721553000
H        2.852563000     -4.386094000      4.200175000
C        3.798413000     -2.969629000      2.886586000
H        4.660709000     -3.606860000      2.711355000
C        3.736288000     -1.718713000      2.267813000
C        0.293384000     -0.536005000      3.587544000
H        0.300579000      0.310189000      2.888379000
C       -0.994573000     -1.314424000      3.329514000
H       -1.067933000     -2.213873000      3.953098000
H       -1.065023000     -1.608843000      2.275690000
H       -1.867426000     -0.690200000      3.555575000
C        0.279829000      0.006008000      5.018053000
H        0.239694000     -0.814201000      5.744644000
H       -0.605678000      0.631401000      5.181530000
H        1.164962000      0.604207000      5.252804000
C        4.867890000     -1.243756000      1.369852000
H        4.417902000     -0.629376000      0.578025000
C        5.608570000     -2.385369000      0.682535000
H        6.193093000     -2.982400000      1.391801000
H        6.313673000     -1.983325000     -0.051128000
H        4.923534000     -3.053478000      0.152596000
C        5.867526000     -0.364400000      2.124175000
H        5.412291000      0.551682000      2.508215000
H        6.688581000     -0.066908000      1.462015000
H        6.303421000     -0.904561000      2.972972000
Al      -2.011464000      0.014081000     -0.116634000
N       -3.146328000     -1.660047000     -0.124928000
N       -3.190291000      0.848252000      1.217105000
C       -4.037036000     -2.003745000      0.792520000
C       -4.426597000     -1.133130000      1.834922000
H       -5.147487000     -1.533233000      2.540571000
C       -4.089254000      0.212526000      1.986829000
C       -4.717247000     -3.342852000      0.750749000
H       -4.427648000     -3.956648000      1.610178000
H       -4.478260000     -3.894697000     -0.160755000
H       -5.801866000     -3.212202000      0.806535000
C       -4.779436000      0.986826000      3.074377000
H       -4.047933000      1.294219000      3.832618000
H       -5.553475000      0.393612000      3.563504000
H       -5.230344000      1.908577000      2.694509000
C       -2.594471000     -2.564811000     -1.087389000
C       -2.820326000     -2.287338000     -2.456041000
C       -2.074238000     -2.981512000     -3.410046000
H       -2.229427000     -2.767223000     -4.463588000
C       -1.122539000     -3.923564000     -3.037669000
H       -0.525224000     -4.427955000     -3.792879000
C       -0.947025000     -4.225602000     -1.695408000
H       -0.224727000     -4.985882000     -1.404061000
C       -1.677874000     -3.575583000     -0.692369000
C       -3.883929000     -1.285854000     -2.863527000
H       -3.825116000     -0.445273000     -2.162400000
C       -3.677345000     -0.709251000     -4.256481000
H       -3.811804000     -1.461107000     -5.042882000
H       -2.675751000     -0.279693000     -4.364270000
H       -4.404923000      0.085707000     -4.446836000
C       -5.280073000     -1.893722000     -2.721651000
H       -6.051343000     -1.162856000     -2.990984000
H       -5.474685000     -2.215224000     -1.693189000
H       -5.403402000     -2.765605000     -3.374949000
C       -1.525027000     -4.070950000      0.737986000
H       -2.093300000     -3.406444000      1.400884000
C       -2.092388000     -5.490100000      0.859581000
H       -3.111266000     -5.573460000      0.472736000
H       -2.096008000     -5.820375000      1.903888000
H       -1.472642000     -6.195585000      0.294448000
C       -0.081714000     -4.075431000      1.235853000
H       -0.034065000     -4.452789000      2.263533000
H        0.358453000     -3.067336000      1.238124000
H        0.558024000     -4.716922000      0.618280000
C       -3.305242000      2.267193000      1.063044000
C       -2.513084000      3.153334000      1.811810000
C       -2.630250000      4.525997000      1.568783000
H       -2.015079000      5.218511000      2.141163000
C       -3.512068000      5.015035000      0.615617000
H       -3.593002000      6.084751000      0.442522000
C       -4.291867000      4.126805000     -0.117530000
H       -4.986751000      4.510865000     -0.861643000
C       -4.201894000      2.747954000      0.079050000
C       -1.544704000      2.667044000      2.868171000
H       -1.676446000      1.580361000      2.967689000
C       -0.101031000      2.923095000      2.444039000
H        0.085920000      3.991984000      2.280965000
H        0.140762000      2.400580000      1.507739000
H        0.600108000      2.579210000      3.213113000
C       -1.819234000      3.310814000      4.226622000
H       -1.144895000      2.910789000      4.991570000
H       -2.848619000      3.142140000      4.559071000
H       -1.662714000      4.394791000      4.192669000
C       -5.091644000      1.814754000     -0.723718000
H       -4.713953000      0.793044000     -0.595507000
C       -5.055111000      2.119049000     -2.218034000
H       -5.438625000      3.119816000     -2.446920000
H       -5.679340000      1.403582000     -2.765683000
H       -4.033816000      2.044277000     -2.605478000
C       -6.528501000      1.840873000     -0.200778000
H       -6.965464000      2.842333000     -0.292768000
H       -6.585569000      1.550031000      0.853143000
H       -7.159133000      1.148455000     -0.769425000
H       -2.382271000      0.899647000     -1.392013000
C        2.379551000     -1.139865000     -1.095038000
C        2.440585000     -2.517216000     -0.922521000
O        2.370034000     -0.917704000     -2.474210000
C        2.508087000     -3.128541000     -2.210056000
H        2.493716000     -3.016289000      0.039201000
C        2.451480000     -2.113621000     -3.118118000
H        2.570561000     -4.184230000     -2.440004000
C        2.440187000     -2.058068000     -4.594248000
H        2.541682000     -3.059968000     -5.016560000
H        1.505373000     -1.622295000     -4.966614000
H        3.256650000     -1.436804000     -4.980280000

138
Int-6’_M06L
Pd       0.962983000     -0.516545000     -1.278133000
Al      -1.417844000     -0.057864000     -0.606304000
N       -2.074942000      1.712841000     -1.118146000
N       -2.999667000     -0.986191000     -1.206899000
C       -2.821475000      1.824175000     -2.215621000
C       -3.402820000      0.712053000     -2.862497000
H       -3.912747000      0.926921000     -3.795674000
C       -3.580235000     -0.575414000     -2.345813000
C       -3.111736000      3.166735000     -2.822678000
H       -2.876966000      3.988987000     -2.144305000
H       -4.162207000      3.235361000     -3.115351000
H       -2.517297000      3.301733000     -3.732899000
C       -4.472443000     -1.522519000     -3.093967000
H       -3.907635000     -2.416508000     -3.381942000
H       -4.882260000     -1.060903000     -3.993078000
H       -5.300001000     -1.877485000     -2.473074000
C       -1.505707000      2.855121000     -0.462667000
C       -2.019761000      3.224168000      0.800751000
C       -1.380192000      4.244995000      1.504511000
H       -1.757182000      4.534702000      2.481177000
C       -0.271745000      4.899035000      0.979258000
H        0.217203000      5.687532000      1.545615000
C        0.200946000      4.545634000     -0.274547000
H        1.060362000      5.066373000     -0.693504000
C       -0.395095000      3.522664000     -1.019419000
C       -3.271063000      2.566413000      1.348485000
H       -3.202795000      1.492748000      1.127643000
C       -3.425260000      2.706179000      2.857220000
H       -2.534227000      2.358213000      3.388322000
H       -4.272325000      2.108419000      3.205675000
H       -3.619800000      3.743122000      3.155539000
C       -4.514172000      3.106815000      0.637053000
H       -4.598255000      4.192101000      0.767478000
H       -5.423767000      2.651652000      1.045351000
H       -4.496625000      2.897879000     -0.437290000
C        0.177973000      3.209415000     -2.389458000
H       -0.403300000      2.392999000     -2.836552000
C        1.621932000      2.723406000     -2.292482000
H        2.028376000      2.509053000     -3.287335000
H        1.673232000      1.796639000     -1.702779000
H        2.267502000      3.476695000     -1.821677000
C        0.102586000      4.430381000     -3.309232000
H       -0.904307000      4.854470000     -3.363690000
H        0.418014000      4.170329000     -4.324937000
H        0.768890000      5.225685000     -2.956514000
C       -3.544421000     -2.126861000     -0.537041000
C       -2.938478000     -3.389897000     -0.667196000
C       -3.508590000     -4.472966000      0.007552000
H       -3.044905000     -5.453406000     -0.081869000
C       -4.649202000     -4.318592000      0.784105000
H       -5.084906000     -5.174903000      1.291700000
C       -5.220626000     -3.059286000      0.923204000
H       -6.101515000     -2.934426000      1.549867000
C       -4.676622000     -1.942581000      0.285345000
C       -1.657671000     -3.584715000     -1.451553000
H       -1.457550000     -2.665107000     -2.017115000
C       -0.493251000     -3.785081000     -0.479522000
H       -0.597837000     -4.731703000      0.066049000
H       -0.459746000     -2.977461000      0.260559000
H        0.468852000     -3.789747000     -1.005722000
C       -1.742152000     -4.737007000     -2.447859000
H       -1.878957000     -5.699672000     -1.942351000
H       -0.819526000     -4.806671000     -3.032311000
H       -2.575275000     -4.613462000     -3.147229000
C       -5.290526000     -0.573093000      0.511807000
H       -4.601410000      0.172346000      0.095965000
C       -5.447348000     -0.272383000      2.000965000
H       -6.138061000     -0.970248000      2.487133000
H       -5.854877000      0.734351000      2.146384000
H       -4.485440000     -0.329281000      2.521404000
C       -6.631023000     -0.419111000     -0.206513000
H       -6.534481000     -0.534957000     -1.290332000
H       -7.059950000      0.571199000     -0.018786000
H       -7.354087000     -1.165030000      0.144126000
H       -0.500080000     -0.379201000     -2.128611000
C       -1.365302000     -0.261873000      1.364218000
C       -1.858331000     -1.139783000      2.302123000
O       -0.593386000      0.671782000      2.050353000
C       -1.395050000     -0.727260000      3.585405000
H       -2.493844000     -1.992376000      2.092411000
C       -0.624300000      0.379616000      3.378737000
H       -1.600892000     -1.188156000      4.542416000
C        0.170588000      1.262185000      4.259673000
H       -0.087968000      1.097014000      5.307631000
H        1.250053000      1.084868000      4.150212000
H       -0.000225000      2.318383000      4.020945000
P        2.996277000     -0.657695000     -0.136946000
C        4.276680000     -1.392013000     -1.281399000
C        4.578551000     -0.408972000     -2.418964000
C        5.560415000     -1.981548000     -0.689515000
H        3.724057000     -2.234357000     -1.731420000
C        5.455696000     -1.044462000     -3.491267000
H        5.094164000      0.474801000     -2.012881000
H        3.635014000     -0.043441000     -2.849098000
C        6.425941000     -2.606777000     -1.781367000
H        6.137979000     -1.202352000     -0.173999000
H        5.316804000     -2.736083000      0.068396000
C        6.737486000     -1.608414000     -2.889633000
H        5.683688000     -0.314072000     -4.275854000
H        4.896680000     -1.856997000     -3.977810000
H        7.349858000     -3.005419000     -1.346846000
H        5.892111000     -3.466540000     -2.212677000
H        7.355238000     -2.075281000     -3.665042000
H        7.335159000     -0.782863000     -2.474337000
C        3.020681000     -1.775542000      1.357214000
C        4.125683000     -1.588076000      2.402119000
C        1.661977000     -1.773850000      2.062685000
H        3.149349000     -2.773576000      0.898909000
C        4.060168000     -2.685426000      3.462989000
H        3.981414000     -0.613039000      2.892339000
H        5.120396000     -1.559907000      1.945032000
C        1.578196000     -2.872018000      3.112309000
H        1.515149000     -0.798056000      2.546381000
H        0.854257000     -1.857530000      1.329654000
C        2.694674000     -2.731593000      4.139776000
H        4.855250000     -2.539805000      4.203714000
H        4.260867000     -3.655440000      2.982974000
H        0.594615000     -2.846105000      3.595405000
H        1.657033000     -3.851658000      2.615320000
H        2.657924000     -3.543344000      4.875468000
H        2.541665000     -1.797274000      4.702399000
C        3.626537000      1.035082000      0.337416000
C        2.641102000      1.692873000      1.313511000
C        5.077034000      1.221227000      0.796574000
H        3.531510000      1.579401000     -0.616649000
C        2.985531000      3.155356000      1.565787000
H        2.664574000      1.146318000      2.269985000
H        1.613047000      1.596616000      0.935805000
C        5.387638000      2.700390000      1.015390000
H        5.258566000      0.677965000      1.731506000
H        5.769793000      0.804439000      0.056403000
C        4.428827000      3.324520000      2.021282000
H        2.287087000      3.582313000      2.295895000
H        2.829719000      3.720993000      0.634359000
H        6.427655000      2.822068000      1.339844000
H        5.298415000      3.231823000      0.055338000
H        4.665847000      4.383683000      2.174544000
H        4.562354000      2.833596000      2.997438000

159
Int-7_M06L
Pd      -0.442052000     -0.085112000      0.757339000
Al       1.867527000     -0.215923000      0.061048000
N        2.600345000     -1.565695000     -1.102064000
N        3.171351000      1.120668000     -0.449219000
C        2.674708000     -1.125594000     -2.364025000
C        2.783205000      0.247208000     -2.662538000
H        2.721319000      0.513716000     -3.713127000
C        3.159295000      1.278409000     -1.787868000
C        2.600481000     -2.079861000     -3.516911000
H        2.987097000     -3.068383000     -3.259850000
H        3.136645000     -1.697164000     -4.387254000
H        1.549461000     -2.207281000     -3.804869000
C        3.485936000      2.603659000     -2.414001000
H        4.159629000      2.494754000     -3.267369000
H        3.914319000      3.312980000     -1.705513000
H        2.551755000      3.034493000     -2.796140000
C        2.682695000     -2.965777000     -0.798848000
C        3.941228000     -3.496054000     -0.438298000
C        4.017159000     -4.849787000     -0.106560000
H        4.975196000     -5.278929000      0.171380000
C        2.887402000     -5.659620000     -0.118960000
H        2.967637000     -6.709906000      0.147513000
C        1.660961000     -5.119439000     -0.469831000
H        0.774559000     -5.750378000     -0.481523000
C        1.529178000     -3.770436000     -0.815934000
C        5.190428000     -2.633528000     -0.451126000
H        4.901291000     -1.632873000     -0.091562000
C        6.293871000     -3.172368000      0.454012000
H        5.931043000     -3.400815000      1.461157000
H        7.107042000     -2.446128000      0.540819000
H        6.732706000     -4.090188000      0.047441000
C        5.740180000     -2.462165000     -1.870374000
H        5.944864000     -3.438434000     -2.324991000
H        6.679947000     -1.898843000     -1.855839000
H        5.049390000     -1.924665000     -2.524874000
C        0.161848000     -3.261557000     -1.225174000
H        0.235128000     -2.190983000     -1.465228000
C       -0.846616000     -3.403593000     -0.084730000
H       -1.825350000     -3.005169000     -0.373398000
H       -0.523904000     -2.855595000      0.808502000
H       -0.990152000     -4.457110000      0.186870000
C       -0.327240000     -4.002001000     -2.472913000
H        0.433242000     -4.037296000     -3.259710000
H       -1.218104000     -3.521545000     -2.886879000
H       -0.593545000     -5.038925000     -2.235591000
C        3.932558000      2.005812000      0.374451000
C        3.274484000      2.754034000      1.378464000
C        4.035792000      3.583113000      2.202154000
H        3.535905000      4.158422000      2.975852000
C        5.411820000      3.695408000      2.042638000
H        5.985685000      4.356698000      2.685959000
C        6.047071000      2.948220000      1.063300000
H        7.127306000      3.016983000      0.949539000
C        5.335864000      2.081517000      0.226350000
C        1.774676000      2.680823000      1.524949000
H        1.471032000      1.624920000      1.449763000
C        1.249562000      3.136967000      2.877696000
H        1.327948000      4.224033000      3.005288000
H        1.781916000      2.653486000      3.702750000
H        0.192897000      2.867164000      2.964165000
C        1.054661000      3.399408000      0.386983000
H        1.175064000      4.487774000      0.464593000
H       -0.014182000      3.161914000      0.411114000
H        1.420007000      3.089098000     -0.596015000
C        6.132332000      1.228723000     -0.746574000
H        5.446055000      0.559443000     -1.280788000
C        7.132949000      0.353833000      0.009866000
H        7.870407000      0.965843000      0.540447000
H        7.684673000     -0.296378000     -0.678051000
H        6.637056000     -0.278998000      0.751480000
C        6.877173000      2.074851000     -1.779577000
H        6.211713000      2.745895000     -2.328379000
H        7.389441000      1.436048000     -2.506820000
H        7.639684000      2.696606000     -1.296790000
Al      -2.771899000      0.518447000      0.455382000
N       -4.542362000     -0.385339000      0.522587000
N       -3.606238000      2.013046000     -0.590118000
C       -5.745523000      0.161403000      0.306880000
C       -5.913958000      1.436305000     -0.245884000
H       -6.936235000      1.770277000     -0.384503000
C       -4.909445000      2.267931000     -0.758905000
C       -6.987010000     -0.629938000      0.602799000
H       -7.864064000      0.018250000      0.643953000
H       -6.895456000     -1.176368000      1.545909000
H       -7.163531000     -1.384550000     -0.172068000
C       -5.349641000      3.472558000     -1.543769000
H       -5.145017000      4.402050000     -1.002012000
H       -6.419148000      3.432655000     -1.755519000
H       -4.802915000      3.545940000     -2.488836000
C       -4.481877000     -1.791753000      0.798621000
C       -4.693450000     -2.698480000     -0.263385000
C       -4.586050000     -4.065569000     -0.004114000
H       -4.734773000     -4.772770000     -0.817632000
C       -4.274689000     -4.535175000      1.265951000
H       -4.194304000     -5.603189000      1.449389000
C       -4.059325000     -3.631011000      2.295685000
H       -3.814004000     -3.995496000      3.291085000
C       -4.154013000     -2.251552000      2.088415000
C       -4.947531000     -2.232702000     -1.686489000
H       -5.213065000     -1.168851000     -1.671884000
C       -3.663800000     -2.371400000     -2.503259000
H       -3.357557000     -3.423213000     -2.548638000
H       -2.836150000     -1.808551000     -2.051651000
H       -3.799897000     -2.015825000     -3.531170000
C       -6.092120000     -2.983647000     -2.362443000
H       -6.303041000     -2.556801000     -3.347924000
H       -7.014948000     -2.943988000     -1.774318000
H       -5.849613000     -4.040781000     -2.515211000
C       -3.950487000     -1.317645000      3.263647000
H       -3.947715000     -0.288425000      2.882894000
C       -5.104190000     -1.440845000      4.259229000
H       -6.071694000     -1.222483000      3.794240000
H       -4.971586000     -0.749229000      5.097561000
H       -5.160406000     -2.454644000      4.672555000
C       -2.605762000     -1.552367000      3.944640000
H       -2.457674000     -0.827964000      4.753268000
H       -1.783020000     -1.437175000      3.228936000
H       -2.545315000     -2.553477000      4.386962000
C       -2.649620000      2.895712000     -1.192765000
C       -2.398043000      4.159818000     -0.623775000
C       -1.442207000      4.979356000     -1.229362000
H       -1.231380000      5.956107000     -0.799526000
C       -0.732502000      4.554183000     -2.344049000
H        0.016997000      5.201972000     -2.792317000
C       -0.969127000      3.290913000     -2.873668000
H       -0.400625000      2.955494000     -3.737790000
C       -1.927301000      2.441095000     -2.318028000
C       -3.067418000      4.604961000      0.663871000
H       -3.972014000      4.003550000      0.809266000
C       -2.152309000      4.320484000      1.854834000
H       -1.219233000      4.890986000      1.774931000
H       -1.882801000      3.257967000      1.904205000
H       -2.635984000      4.594525000      2.798647000
C       -3.488825000      6.071307000      0.641953000
H       -4.064547000      6.318353000      1.539104000
H       -4.105364000      6.309387000     -0.231716000
H       -2.623963000      6.742935000      0.623335000
C       -2.225894000      1.090837000     -2.941376000
H       -2.449201000      0.398743000     -2.116185000
C       -1.050665000      0.485181000     -3.696891000
H       -0.818381000      1.038043000     -4.615181000
H       -1.292247000     -0.542023000     -3.994980000
H       -0.152330000      0.452506000     -3.069399000
C       -3.469492000      1.161054000     -3.829205000
H       -3.341850000      1.905782000     -4.623876000
H       -4.365030000      1.427345000     -3.258669000
H       -3.660980000      0.194481000     -4.307952000
H        0.347050000      0.283784000     -0.814952000
C        0.854730000     -0.614827000      2.383011000
C        1.014225000     -0.563264000      3.739239000
O        2.299827000     -0.672543000      1.913743000
C        2.393509000     -0.567590000      4.120637000
H        0.175269000     -0.509069000      4.421072000
C        3.159325000     -0.616788000      3.004462000
H        2.788799000     -0.540159000      5.128070000
C        4.610926000     -0.639331000      2.754063000
H        5.149039000     -0.631362000      3.704137000
H        4.920132000     -1.535375000      2.201476000
H        4.942271000      0.233774000      2.176259000

138
Int-7’_M06L
Pd       0.900715000      0.093151000      0.046294000
Al      -1.435004000      0.002883000      0.415934000
N       -2.787384000     -1.236333000      0.964398000
N       -2.384240000      1.548749000      1.079730000
C       -3.153880000     -1.077088000      2.255163000
C       -3.141026000      0.167047000      2.890685000
H       -3.455800000      0.181839000      3.928590000
C       -2.927992000      1.428080000      2.289458000
C       -3.553367000     -2.280517000      3.057328000
H       -4.260089000     -2.921435000      2.525823000
H       -3.984501000     -1.997928000      4.018781000
H       -2.660874000     -2.889748000      3.245014000
C       -3.335525000      2.635647000      3.078366000
H       -4.280550000      2.458200000      3.596794000
H       -3.429429000      3.524126000      2.450887000
H       -2.582097000      2.847729000      3.845209000
C       -3.196288000     -2.423500000      0.275109000
C       -4.528207000     -2.502664000     -0.200080000
C       -4.923177000     -3.671022000     -0.855056000
H       -5.942163000     -3.755480000     -1.223110000
C       -4.033377000     -4.717822000     -1.070537000
H       -4.361798000     -5.612942000     -1.591513000
C       -2.723690000     -4.606093000     -0.629644000
H       -2.021328000     -5.418117000     -0.807641000
C       -2.282322000     -3.471048000      0.057815000
C       -5.506570000     -1.344632000     -0.058162000
H       -4.909332000     -0.421161000     -0.091359000
C       -6.531240000     -1.296768000     -1.193058000
H       -6.082125000     -1.435339000     -2.180356000
H       -7.053314000     -0.334099000     -1.188522000
H       -7.298187000     -2.069832000     -1.070751000
C       -6.274525000     -1.336022000      1.268443000
H       -6.762431000     -2.302472000      1.441671000
H       -7.058654000     -0.571557000      1.240965000
H       -5.642604000     -1.112528000      2.129434000
C       -0.846440000     -3.418622000      0.540583000
H       -0.704513000     -2.505178000      1.132624000
C        0.128848000     -3.353909000     -0.635088000
H        1.159396000     -3.273348000     -0.268965000
H       -0.055910000     -2.482647000     -1.273739000
H        0.059810000     -4.257085000     -1.254599000
C       -0.511311000     -4.601735000      1.447877000
H       -1.203264000     -4.679862000      2.292746000
H        0.502241000     -4.499749000      1.849474000
H       -0.552779000     -5.551575000      0.902594000
C       -2.184168000      2.818683000      0.442124000
C       -1.120029000      3.656373000      0.826650000
C       -0.896235000      4.813596000      0.073466000
H       -0.073573000      5.468865000      0.353066000
C       -1.690372000      5.134642000     -1.016407000
H       -1.490766000      6.035078000     -1.590666000
C       -2.746271000      4.302327000     -1.371171000
H       -3.367448000      4.560685000     -2.223570000
C       -3.012209000      3.135399000     -0.656262000
C       -0.220926000      3.377715000      2.016563000
H       -0.539408000      2.437251000      2.484438000
C        1.235246000      3.192637000      1.595079000
H        1.624740000      4.091144000      1.100725000
H        1.335693000      2.344385000      0.903142000
H        1.865072000      2.990773000      2.468828000
C       -0.325704000      4.499342000      3.052763000
H        0.086778000      5.434675000      2.657973000
H        0.243458000      4.248869000      3.953829000
H       -1.359485000      4.703244000      3.348563000
C       -4.178284000      2.236642000     -1.016968000
H       -3.821576000      1.201020000     -0.918070000
C       -4.675981000      2.417948000     -2.444634000
H       -5.142341000      3.398706000     -2.590313000
H       -5.438975000      1.666759000     -2.675471000
H       -3.864416000      2.312263000     -3.171420000
C       -5.339052000      2.407060000     -0.033429000
H       -5.058335000      2.143605000      0.990675000
H       -6.182437000      1.766061000     -0.316168000
H       -5.695310000      3.443438000     -0.029540000
H       -0.002598000     -0.269228000      1.594710000
C       -0.198737000      0.462769000     -1.714303000
C       -0.155008000      0.910784000     -3.005925000
O       -1.561629000     -0.143052000     -1.624153000
C       -1.359740000      0.587773000     -3.705683000
H        0.706113000      1.413029000     -3.428061000
C       -2.198130000     -0.055808000     -2.856103000
H       -1.576954000      0.777796000     -4.749324000
C       -3.496084000     -0.734876000     -3.005931000
H       -3.895298000     -0.560432000     -4.008029000
H       -3.411962000     -1.819050000     -2.852678000
H       -4.235586000     -0.371116000     -2.284829000
P        3.242658000     -0.119324000      0.110525000
C        4.195470000      1.400128000     -0.429391000
C        5.625807000      1.217687000     -0.948334000
C        3.391976000      2.228347000     -1.442189000
H        4.248059000      1.994157000      0.501985000
C        6.297466000      2.566728000     -1.193222000
H        5.587897000      0.663143000     -1.898175000
H        6.227809000      0.611446000     -0.263877000
C        4.053493000      3.576651000     -1.703005000
H        3.321207000      1.662970000     -2.384557000
H        2.357996000      2.353590000     -1.098550000
C        5.494911000      3.415429000     -2.171654000
H        7.321211000      2.420469000     -1.557758000
H        6.385062000      3.100058000     -0.234211000
H        3.471513000      4.149921000     -2.434199000
H        4.041246000      4.163815000     -0.771786000
H        5.969409000      4.393363000     -2.314204000
H        5.499082000      2.923894000     -3.155954000
C        3.923772000     -0.480950000      1.817387000
C        3.451571000     -1.867091000      2.271028000
C        5.407984000     -0.262017000      2.124502000
H        3.366597000      0.249419000      2.429222000
C        3.767585000     -2.114943000      3.741069000
H        3.945090000     -2.642854000      1.664913000
H        2.372434000     -1.959380000      2.080561000
C        5.702921000     -0.521038000      3.600941000
H        6.032425000     -0.926571000      1.511828000
H        5.701926000      0.762440000      1.863821000
C        5.251080000     -1.912505000      4.027389000
H        3.450005000     -3.122942000      4.033531000
H        3.182003000     -1.415384000      4.355527000
H        6.771281000     -0.380981000      3.803669000
H        5.173030000      0.228485000      4.207611000
H        5.467228000     -2.078386000      5.089175000
H        5.831755000     -2.665612000      3.473094000
C        3.759237000     -1.567599000     -0.955070000
C        3.343013000     -1.331499000     -2.412705000
C        5.179345000     -2.139415000     -0.884591000
H        3.088782000     -2.354755000     -0.568928000
C        3.462716000     -2.609261000     -3.235386000
H        3.991682000     -0.557073000     -2.852881000
H        2.318847000     -0.936867000     -2.446022000
C        5.279195000     -3.424747000     -1.704339000
H        5.903489000     -1.410739000     -1.270159000
H        5.466704000     -2.342287000      0.152959000
C        4.866295000     -3.197477000     -3.153343000
H        3.183395000     -2.417179000     -4.277864000
H        2.738761000     -3.344802000     -2.852951000
H        6.296565000     -3.830053000     -1.650075000
H        4.619956000     -4.184138000     -1.256285000
H        4.929918000     -4.131861000     -3.723181000
H        5.576872000     -2.500623000     -3.623067000

159
Int-8_M06L
Pd       0.577367000      0.157115000     -0.328018000
Al      -2.465200000      0.247460000      0.648581000
N       -2.765369000      1.712850000     -0.570917000
N       -3.104663000     -1.107544000     -0.553117000
C       -2.350737000      1.505540000     -1.820443000
C       -2.134966000      0.203976000     -2.328890000
H       -1.717992000      0.153161000     -3.329490000
C       -2.635079000     -1.001568000     -1.807732000
C       -2.106471000      2.643492000     -2.765432000
H       -2.525443000      3.582183000     -2.398648000
H       -2.525795000      2.423935000     -3.750256000
H       -1.027069000      2.783808000     -2.899281000
C       -2.666241000     -2.189548000     -2.722451000
H       -3.679251000     -2.362810000     -3.100473000
H       -2.370456000     -3.102939000     -2.196904000
H       -2.009155000     -2.035377000     -3.579949000
C       -3.046239000      3.018341000     -0.049854000
C       -4.390167000      3.323018000      0.255606000
C       -4.674163000      4.551561000      0.851157000
H       -5.703020000      4.803975000      1.090008000
C       -3.661827000      5.456058000      1.151326000
H       -3.901270000      6.405231000      1.623123000
C       -2.347465000      5.138708000      0.849003000
H       -1.551756000      5.841143000      1.089214000
C       -2.007682000      3.921985000      0.247627000
C       -5.498917000      2.360641000     -0.119907000
H       -5.120329000      1.340703000      0.035800000
C       -6.749229000      2.521114000      0.733716000
H       -6.515946000      2.445823000      1.800334000
H       -7.479112000      1.743784000      0.492423000
H       -7.242993000      3.483771000      0.560730000
C       -5.831860000      2.500266000     -1.607440000
H       -6.185127000      3.513368000     -1.831886000
H       -6.619416000      1.798206000     -1.904528000
H       -4.958103000      2.305191000     -2.238191000
C       -0.547246000      3.646871000     -0.042093000
H       -0.454857000      2.672158000     -0.545732000
C        0.276035000      3.542081000      1.239535000
H        1.299895000      3.236115000      0.995082000
H       -0.135545000      2.792006000      1.920527000
H        0.324544000      4.508668000      1.758871000
C        0.046949000      4.719267000     -0.954499000
H       -0.517328000      4.842857000     -1.884796000
H        1.080204000      4.467328000     -1.208705000
H        0.067001000      5.693936000     -0.451991000
C       -3.839565000     -2.286256000     -0.196074000
C       -3.260282000     -3.244843000      0.665270000
C       -3.979590000     -4.409878000      0.936948000
H       -3.541913000     -5.160432000      1.588763000
C       -5.241127000     -4.627203000      0.395028000
H       -5.779253000     -5.545505000      0.614250000
C       -5.819806000     -3.650218000     -0.399999000
H       -6.827862000     -3.792641000     -0.785156000
C       -5.142729000     -2.464597000     -0.698989000
C       -1.890619000     -3.018253000      1.266761000
H       -1.851677000     -1.979303000      1.617035000
C       -1.595717000     -3.877442000      2.488212000
H       -1.458503000     -4.934935000      2.228230000
H       -2.389499000     -3.810453000      3.239321000
H       -0.664827000     -3.535873000      2.952344000
C       -0.779152000     -3.179351000      0.233273000
H       -0.802384000     -4.181826000     -0.212287000
H        0.203679000     -3.033410000      0.697419000
H       -0.849320000     -2.439886000     -0.569881000
C       -5.887505000     -1.372431000     -1.442318000
H       -5.191143000     -0.550500000     -1.652627000
C       -6.988487000     -0.829065000     -0.529821000
H       -7.717490000     -1.613191000     -0.295622000
H       -7.531024000     -0.005593000     -1.007584000
H       -6.577243000     -0.468480000      0.418646000
C       -6.487576000     -1.837579000     -2.766778000
H       -5.735705000     -2.254089000     -3.444506000
H       -6.973680000     -1.002761000     -3.282562000
H       -7.249002000     -2.610087000     -2.611805000
Al       2.832421000     -0.248533000     -0.388000000
N        4.360774000      0.891491000     -0.335721000
N        3.815396000     -1.886962000     -0.418521000
C        5.632215000      0.484631000     -0.454627000
C        5.990113000     -0.860537000     -0.605827000
H        7.048162000     -1.064460000     -0.720643000
C        5.147828000     -1.977694000     -0.550559000
C        6.733542000      1.498955000     -0.397157000
H        7.704320000      1.040389000     -0.586187000
H        6.760333000      1.981237000      0.586030000
H        6.570017000      2.304539000     -1.119626000
C        5.789147000     -3.331742000     -0.604639000
H        5.710934000     -3.835244000      0.365366000
H        6.844638000     -3.256316000     -0.867435000
H        5.282670000     -3.983155000     -1.322926000
C        4.114843000      2.292600000     -0.108529000
C        3.868188000      3.135380000     -1.207054000
C        3.681428000      4.498185000     -0.960864000
H        3.492217000      5.164223000     -1.800999000
C        3.713625000      5.008930000      0.329891000
H        3.557088000      6.070592000      0.500475000
C        3.917639000      4.152229000      1.403979000
H        3.902759000      4.546867000      2.417485000
C        4.118188000      2.783476000      1.211556000
C        3.770642000      2.615564000     -2.627946000
H        3.950792000      1.533822000     -2.609443000
C        2.363306000      2.833629000     -3.183837000
H        2.134915000      3.902392000     -3.276540000
H        1.609129000      2.377568000     -2.531394000
H        2.266265000      2.385188000     -4.178197000
C        4.818710000      3.249483000     -3.540815000
H        4.747590000      2.843380000     -4.554705000
H        5.838078000      3.073375000     -3.181774000
H        4.679785000      4.334032000     -3.612323000
C        4.248636000      1.867947000      2.413692000
H        4.595745000      0.885291000      2.065013000
C        5.261854000      2.376066000      3.435882000
H        6.248305000      2.545359000      2.991433000
H        5.379045000      1.654261000      4.249886000
H        4.939791000      3.319633000      3.889046000
C        2.872949000      1.671848000      3.055513000
H        2.932702000      0.994583000      3.914320000
H        2.147456000      1.262026000      2.339820000
H        2.471382000      2.628316000      3.410936000
C        3.077545000     -3.111929000     -0.232843000
C        3.032409000     -3.689835000      1.053263000
C        2.365550000     -4.906482000      1.204294000
H        2.312545000     -5.365735000      2.188117000
C        1.766793000     -5.537896000      0.120035000
H        1.258758000     -6.488740000      0.256966000
C        1.792497000     -4.934665000     -1.128350000
H        1.294502000     -5.412645000     -1.969956000
C        2.431645000     -3.707380000     -1.329207000
C        3.623786000     -2.980229000      2.256349000
H        4.440473000     -2.333839000      1.906776000
C        2.563614000     -2.076593000      2.891545000
H        1.734554000     -2.676240000      3.285468000
H        2.126078000     -1.374350000      2.167898000
H        2.984414000     -1.499263000      3.722356000
C        4.211636000     -3.930598000      3.294097000
H        4.726991000     -3.366135000      4.076703000
H        4.929415000     -4.630608000      2.853754000
H        3.435096000     -4.521961000      3.790418000
C        2.394173000     -3.068671000     -2.703177000
H        2.955812000     -2.127234000     -2.661282000
C        0.957538000     -2.724676000     -3.095308000
H        0.334383000     -3.626061000     -3.147688000
H        0.929693000     -2.240073000     -4.077756000
H        0.503545000     -2.037930000     -2.369298000
C        3.053512000     -3.956039000     -3.757615000
H        2.523961000     -4.909389000     -3.864123000
H        4.094154000     -4.185938000     -3.505955000
H        3.046211000     -3.466861000     -4.736701000
H        1.788051000      0.039841000     -1.775445000
C       -0.616892000      0.161986000      1.257987000
C       -0.525257000      0.058833000      2.615799000
O       -3.483010000      0.257821000      2.090349000
C       -1.615549000      0.010713000      3.575488000
H        0.462772000     -0.014277000      3.095316000
C       -2.953193000      0.101790000      3.316916000
H       -1.344670000     -0.110306000      4.622315000
C       -3.988073000      0.032892000      4.389061000
H       -3.543353000     -0.073122000      5.380838000
H       -4.612029000      0.934390000      4.378457000
H       -4.664737000     -0.812594000      4.215947000

138
Int-8’-1_M06L
Pd      -0.848129000     -0.017116000     -1.027750000
Al       1.532870000     -0.020760000     -0.445952000
N        2.104226000      1.344427000      0.803148000
N        1.996242000     -1.509691000      0.714670000
C        1.828239000      1.166409000      2.097613000
C        1.595952000     -0.105371000      2.643933000
H        1.383128000     -0.132102000      3.706847000
C        1.804047000     -1.354854000      2.030977000
C        1.748743000      2.348485000      3.018357000
H        2.559643000      3.060797000      2.845551000
H        1.756950000      2.043062000      4.066008000
H        0.813448000      2.890690000      2.829359000
C        1.836189000     -2.551891000      2.935091000
H        1.844059000     -2.252349000      3.983845000
H        2.714742000     -3.172980000      2.734950000
H        0.965514000     -3.192630000      2.766789000
C        2.637796000      2.593741000      0.351023000
C        4.041780000      2.728147000      0.296819000
C        4.570651000      3.935930000     -0.160237000
H        5.649592000      4.061385000     -0.206557000
C        3.741715000      4.978204000     -0.562551000
H        4.172996000      5.910495000     -0.916947000
C        2.364180000      4.818961000     -0.520860000
H        1.715520000      5.628061000     -0.851821000
C        1.785288000      3.628597000     -0.069654000
C        4.945100000      1.600144000      0.757745000
H        4.401433000      0.663944000      0.576749000
C        6.263201000      1.527942000     -0.003907000
H        6.111136000      1.495415000     -1.086426000
H        6.813882000      0.626063000      0.285794000
H        6.915458000      2.379743000      0.219925000
C        5.223863000      1.688449000      2.260533000
H        5.673772000      2.654960000      2.517120000
H        5.921473000      0.903031000      2.571419000
H        4.316222000      1.571103000      2.859185000
C        0.277863000      3.476898000     -0.091686000
H        0.021787000      2.503183000      0.349500000
C       -0.232758000      3.469979000     -1.532474000
H       -1.308090000      3.258290000     -1.560524000
H        0.263332000      2.702797000     -2.135660000
H       -0.066461000      4.443094000     -2.010933000
C       -0.429717000      4.561304000      0.718730000
H       -0.075155000      4.605474000      1.754009000
H       -1.511561000      4.380625000      0.740823000
H       -0.277437000      5.554253000      0.280020000
C        2.262395000     -2.828828000      0.209892000
C        1.216281000     -3.761736000      0.055775000
C        1.538166000     -5.046069000     -0.393761000
H        0.738610000     -5.774243000     -0.517294000
C        2.843519000     -5.399505000     -0.698601000
H        3.072244000     -6.404253000     -1.043257000
C        3.855716000     -4.453673000     -0.585123000
H        4.872600000     -4.726473000     -0.852373000
C        3.590043000     -3.157336000     -0.140649000
C       -0.246171000     -3.419150000      0.276830000
H       -0.308941000     -2.394666000      0.670895000
C       -0.990806000     -3.442805000     -1.060322000
H       -0.999932000     -4.456033000     -1.481040000
H       -0.537616000     -2.768195000     -1.792943000
H       -2.033347000     -3.130567000     -0.923185000
C       -0.952384000     -4.359128000      1.254349000
H       -0.967710000     -5.388051000      0.877548000
H       -1.996461000     -4.050391000      1.387311000
H       -0.487618000     -4.384785000      2.245239000
C        4.699934000     -2.129752000     -0.024746000
H        4.275853000     -1.171135000     -0.350430000
C        5.887556000     -2.424766000     -0.933316000
H        6.460129000     -3.296385000     -0.595303000
H        6.576756000     -1.573927000     -0.938599000
H        5.573788000     -2.610746000     -1.965344000
C        5.176852000     -1.963627000      1.419376000
H        4.390274000     -1.578777000      2.075953000
H        6.013297000     -1.256127000      1.467486000
H        5.527712000     -2.918377000      1.829377000
H       -0.284575000      0.062927000      0.535682000
C       -0.114877000     -0.075639000     -2.774582000
C        0.674873000      0.013311000     -3.844289000
O        2.777405000      0.105053000     -1.684345000
C        2.102126000      0.187403000     -3.980528000
H        0.114852000     -0.031368000     -4.785191000
C        3.023351000      0.245720000     -2.982298000
H        2.479809000      0.306334000     -4.991374000
C        4.465684000      0.510089000     -3.272731000
H        4.676843000      0.523847000     -4.343830000
H        4.758632000      1.480210000     -2.851473000
H        5.102603000     -0.244089000     -2.795114000
P       -2.995207000     -0.028264000      0.016268000
C       -4.234146000     -1.204856000     -0.735687000
C       -5.722088000     -0.946133000     -0.475300000
C       -3.997311000     -1.390641000     -2.240396000
H       -3.972724000     -2.163228000     -0.249885000
C       -6.572985000     -2.095025000     -1.010122000
H       -6.014537000     -0.017841000     -0.988294000
H       -5.921871000     -0.785879000      0.589331000
C       -4.849873000     -2.528653000     -2.789297000
H       -4.248253000     -0.453714000     -2.760789000
H       -2.932752000     -1.561940000     -2.438615000
C       -6.331056000     -2.317376000     -2.497873000
H       -7.634021000     -1.901427000     -0.814576000
H       -6.319784000     -3.012256000     -0.456886000
H       -4.680615000     -2.640924000     -3.865959000
H       -4.520458000     -3.471952000     -2.327078000
H       -6.922570000     -3.165240000     -2.861350000
H       -6.684081000     -1.435121000     -3.052095000
C       -2.838226000     -0.587428000      1.792672000
C       -2.165820000      0.480169000      2.665214000
C       -4.064622000     -1.172834000      2.499525000
H       -2.104412000     -1.407682000      1.693166000
C       -1.782362000     -0.099190000      4.021583000
H       -2.852727000      1.326730000      2.815024000
H       -1.277784000      0.874788000      2.155171000
C       -3.681687000     -1.730502000      3.869401000
H       -4.835911000     -0.398915000      2.623999000
H       -4.519007000     -1.967121000      1.894281000
C       -2.995537000     -0.681410000      4.735787000
H       -1.293540000      0.666607000      4.636941000
H       -1.034475000     -0.892292000      3.863531000
H       -4.568224000     -2.131763000      4.373492000
H       -2.996494000     -2.579886000      3.726348000
H       -2.709209000     -1.110906000      5.702472000
H       -3.707524000      0.128008000      4.956480000
C       -3.701239000      1.693004000      0.053855000
C       -3.951447000      2.203905000     -1.371709000
C       -4.902697000      2.009196000      0.951724000
H       -2.841976000      2.266371000      0.447971000
C       -4.250057000      3.699248000     -1.371768000
H       -4.808830000      1.663306000     -1.802109000
H       -3.089477000      1.972778000     -2.012273000
C       -5.176894000      3.511239000      0.958953000
H       -5.793364000      1.485145000      0.583419000
H       -4.735609000      1.652107000      1.973835000
C       -5.417463000      4.036467000     -0.451557000
H       -4.447338000      4.045775000     -2.392417000
H       -3.353177000      4.240195000     -1.032042000
H       -6.032061000      3.736179000      1.606518000
H       -4.311471000      4.030761000      1.398260000
H       -5.594848000      5.117612000     -0.434795000
H       -6.335129000      3.579596000     -0.851327000

138
Int-8’-2_M06L
Pd      -0.936028000      0.772250000     -0.329995000
Al       1.808481000      0.002940000     -0.607629000
N        2.231250000      1.323513000      0.720329000
N        1.866511000     -1.499736000      0.575867000
C        1.744280000      1.171269000      1.957817000
C        1.307255000     -0.072666000      2.444679000
H        0.900537000     -0.071899000      3.450301000
C        1.464438000     -1.332662000      1.847315000
C        1.608138000      2.358095000      2.857840000
H        2.428124000      3.070022000      2.738817000
H        1.529558000      2.065386000      3.905920000
H        0.680942000      2.879728000      2.581333000
C        1.190712000     -2.537163000      2.696690000
H        1.014375000     -2.255918000      3.735575000
H        2.024698000     -3.245060000      2.655543000
H        0.313134000     -3.079975000      2.329391000
C        2.970044000      2.507131000      0.369860000
C        4.367460000      2.480573000      0.554858000
C        5.106581000      3.613825000      0.211573000
H        6.183175000      3.611216000      0.367398000
C        4.492559000      4.739443000     -0.323097000
H        5.084500000      5.611505000     -0.587486000
C        3.119596000      4.739470000     -0.521405000
H        2.633913000      5.614401000     -0.949315000
C        2.333463000      3.634755000     -0.180515000
C        5.066087000      1.277043000      1.153570000
H        4.366107000      0.434351000      1.119120000
C        6.303923000      0.872615000      0.360586000
H        6.046581000      0.627673000     -0.675179000
H        6.773615000     -0.007963000      0.812720000
H        7.061759000      1.663260000      0.345151000
C        5.408460000      1.523930000      2.623045000
H        6.084905000      2.379845000      2.731324000
H        5.901701000      0.650603000      3.063948000
H        4.512229000      1.734636000      3.216416000
C        0.845278000      3.684903000     -0.436282000
H        0.393960000      2.778243000     -0.006634000
C        0.552254000      3.681439000     -1.935628000
H       -0.527633000      3.626812000     -2.116352000
H        1.010690000      2.822310000     -2.435919000
H        0.931929000      4.594428000     -2.410469000
C        0.170742000      4.871682000      0.245826000
H        0.385084000      4.902145000      1.319205000
H       -0.916211000      4.808205000      0.122595000
H        0.496542000      5.826562000     -0.183035000
C        2.116488000     -2.832375000      0.092251000
C        1.054773000     -3.667572000     -0.309296000
C        1.354709000     -4.973233000     -0.710952000
H        0.541358000     -5.625810000     -1.022117000
C        2.658459000     -5.440933000     -0.737881000
H        2.868953000     -6.461068000     -1.047110000
C        3.699117000     -4.585749000     -0.397297000
H        4.722620000     -4.943619000     -0.456280000
C        3.456276000     -3.272415000      0.009050000
C       -0.384429000     -3.200616000     -0.413537000
H       -0.453684000     -2.172837000     -0.025840000
C       -0.801326000     -3.162312000     -1.884875000
H       -0.803228000     -4.171639000     -2.313745000
H       -0.129954000     -2.534697000     -2.474983000
H       -1.811878000     -2.752473000     -1.988465000
C       -1.356594000     -4.089794000      0.361805000
H       -1.350199000     -5.116920000     -0.019757000
H       -2.383311000     -3.716578000      0.257529000
H       -1.130982000     -4.141183000      1.432929000
C        4.608263000     -2.347749000      0.354662000
H        4.340037000     -1.349955000     -0.017477000
C        5.909764000     -2.741917000     -0.334505000
H        6.324567000     -3.672674000      0.068804000
H        6.665907000     -1.966428000     -0.185303000
H        5.772124000     -2.873927000     -1.411976000
C        4.821856000     -2.243477000      1.866019000
H        3.964357000     -1.794551000      2.377914000
H        5.695744000     -1.620414000      2.089357000
H        5.000809000     -3.232645000      2.304145000
H       -1.246018000      1.638374000      1.062196000
C        0.204516000      0.103883000     -1.798898000
C        0.531285000      0.028263000     -3.117405000
O        3.158759000      0.025694000     -1.758421000
C        1.831297000      0.150737000     -3.738137000
H       -0.281010000     -0.177292000     -3.833119000
C        3.030316000      0.139415000     -3.082238000
H        1.869209000      0.206280000     -4.822805000
C        4.340094000      0.227054000     -3.790388000
H        4.220740000      0.270150000     -4.874623000
H        4.888585000      1.118094000     -3.462065000
H        4.968984000     -0.634317000     -3.536039000
P       -3.034476000      0.120263000      0.120622000
C       -3.862088000     -0.849378000     -1.246552000
C       -5.394236000     -0.874171000     -1.264847000
C       -3.334146000     -0.445981000     -2.628663000
H       -3.509705000     -1.879342000     -1.053918000
C       -5.905624000     -1.833933000     -2.336355000
H       -5.760895000      0.137862000     -1.492157000
H       -5.806423000     -1.140629000     -0.285843000
C       -3.857035000     -1.379672000     -3.713957000
H       -3.649087000      0.587032000     -2.844615000
H       -2.239081000     -0.430529000     -2.609282000
C       -5.378783000     -1.455482000     -3.714810000
H       -7.001544000     -1.852628000     -2.330726000
H       -5.577766000     -2.854540000     -2.086264000
H       -3.482858000     -1.061015000     -4.693613000
H       -3.446795000     -2.386966000     -3.543655000
H       -5.732381000     -2.165946000     -4.470473000
H       -5.789729000     -0.474727000     -3.996675000
C       -3.028968000     -1.027373000      1.592115000
C       -2.727512000     -0.275758000      2.893504000
C       -4.234737000     -1.960360000      1.759181000
H       -2.153471000     -1.666567000      1.387226000
C       -2.520219000     -1.248880000      4.048222000
H       -3.567618000      0.393675000      3.134630000
H       -1.847714000      0.363208000      2.750701000
C       -4.022804000     -2.916596000      2.930911000
H       -5.146700000     -1.371724000      1.932824000
H       -4.410701000     -2.536197000      0.841723000
C       -3.722523000     -2.167972000      4.223015000
H       -2.312765000     -0.698110000      4.973028000
H       -1.626498000     -1.858744000      3.843578000
H       -4.900111000     -3.562619000      3.049078000
H       -3.178676000     -3.581980000      2.695830000
H       -3.557072000     -2.873562000      5.044932000
H       -4.598800000     -1.565167000      4.505012000
C       -4.078701000      1.590454000      0.579639000
C       -4.099340000      2.601150000     -0.573097000
C       -5.479044000      1.398941000      1.171072000
H       -3.449652000      2.031199000      1.369019000
C       -4.688142000      3.932717000     -0.122189000
H       -4.698848000      2.197279000     -1.404445000
H       -3.079318000      2.737261000     -0.959411000
C       -6.037703000      2.743534000      1.634009000
H       -6.161497000      0.970245000      0.428311000
H       -5.452475000      0.696220000      2.012282000
C       -6.071352000      3.752450000      0.492016000
H       -4.725476000      4.634777000     -0.962789000
H       -4.015669000      4.379263000      0.624840000
H       -7.038341000      2.607477000      2.059988000
H       -5.405648000      3.134193000      2.445373000
H       -6.467181000      4.713276000      0.839670000
H       -6.766707000      3.394520000     -0.282037000

159
Int-9_M06L
Pd       0.689967000      0.450397000     -0.532495000
Al      -2.590333000      0.365894000     -0.545588000
N       -3.064167000     -1.337589000      0.192080000
N       -2.739347000      1.320976000      1.110953000
C       -2.837718000     -1.659759000      1.466554000
C       -2.511271000     -0.694549000      2.431754000
H       -2.312954000     -1.064827000      3.431437000
C       -2.551044000      0.699650000      2.288644000
C       -2.923892000     -3.089516000      1.904270000
H       -3.726142000     -3.627315000      1.392662000
H       -3.062609000     -3.172521000      2.983858000
H       -1.984814000     -3.593996000      1.646821000
C       -2.406931000      1.520800000      3.534971000
H       -2.376484000      0.888116000      4.422980000
H       -3.230253000      2.235635000      3.632762000
H       -1.487479000      2.114190000      3.503338000
C       -3.728111000     -2.245443000     -0.700020000
C       -5.133138000     -2.145090000     -0.793883000
C       -5.795736000     -2.964780000     -1.707766000
H       -6.879487000     -2.908682000     -1.782803000
C       -5.094872000     -3.848340000     -2.520198000
H       -5.626681000     -4.475493000     -3.230635000
C       -3.713864000     -3.926094000     -2.418439000
H       -3.164505000     -4.619409000     -3.052356000
C       -3.001761000     -3.132073000     -1.513116000
C       -5.924722000     -1.218402000      0.108582000
H       -5.225776000     -0.494677000      0.544376000
C       -6.982858000     -0.420340000     -0.643430000
H       -6.521554000      0.209735000     -1.409977000
H       -7.526659000      0.230155000      0.051062000
H       -7.727118000     -1.064801000     -1.123892000
C       -6.547894000     -1.999066000      1.266958000
H       -7.245960000     -2.759671000      0.897978000
H       -7.103544000     -1.331252000      1.934551000
H       -5.788831000     -2.511918000      1.867106000
C       -1.497653000     -3.289889000     -1.424149000
H       -1.108498000     -2.567901000     -0.691994000
C       -0.821125000     -2.993511000     -2.761188000
H        0.266956000     -3.075099000     -2.664869000
H       -1.048268000     -1.981021000     -3.105243000
H       -1.141468000     -3.704157000     -3.532671000
C       -1.140001000     -4.701501000     -0.955128000
H       -1.631328000     -4.965242000     -0.012407000
H       -0.060035000     -4.796846000     -0.806433000
H       -1.440904000     -5.449330000     -1.698423000
C       -2.876944000      2.754629000      1.105776000
C       -1.737156000      3.579954000      1.160583000
C       -1.918328000      4.965146000      1.210352000
H       -1.041061000      5.607776000      1.256220000
C       -3.186044000      5.524833000      1.189550000
H       -3.309997000      6.603338000      1.236254000
C       -4.298800000      4.699430000      1.078997000
H       -5.287311000      5.145797000      1.025740000
C       -4.172968000      3.309636000      1.022986000
C       -0.323975000      3.040319000      1.098273000
H       -0.371136000      1.938786000      1.147054000
C        0.321002000      3.434573000     -0.236506000
H        0.479346000      4.519549000     -0.282252000
H       -0.301119000      3.144369000     -1.088469000
H        1.306356000      2.956991000     -0.355806000
C        0.552808000      3.505240000      2.259671000
H        0.809784000      4.567388000      2.167029000
H        1.489691000      2.935680000      2.269703000
H        0.070891000      3.369100000      3.233426000
C       -5.398377000      2.426907000      0.869763000
H       -5.119910000      1.612378000      0.189090000
C       -6.572610000      3.154072000      0.224490000
H       -7.005279000      3.911780000      0.887975000
H       -7.370767000      2.444622000     -0.011841000
H       -6.278068000      3.649182000     -0.705767000
C       -5.833176000      1.800052000      2.195853000
H       -5.079103000      1.118857000      2.603034000
H       -6.753320000      1.219393000      2.059526000
H       -6.038348000      2.571468000      2.947955000
Al       2.901007000      0.165778000      0.502261000
N        4.631951000      0.626902000     -0.314838000
N        3.728422000     -1.320110000      1.464120000
C        5.845600000      0.198990000      0.041723000
C        6.031798000     -0.762575000      1.047923000
H        7.057497000     -1.005752000      1.302005000
C        5.036746000     -1.522070000      1.674553000
C        7.063718000      0.747250000     -0.642719000
H        7.279960000      1.763572000     -0.294041000
H        6.911175000      0.820068000     -1.723290000
H        7.941882000      0.130685000     -0.445569000
C        5.468476000     -2.633343000      2.584049000
H        4.865689000     -2.650721000      3.496986000
H        6.522680000     -2.541841000      2.849531000
H        5.324620000     -3.607397000      2.103683000
C        4.455085000      1.529917000     -1.416234000
C        3.918096000      1.008294000     -2.614896000
C        3.613105000      1.903519000     -3.641309000
H        3.192157000      1.525523000     -4.568437000
C        3.821119000      3.269827000     -3.491337000
H        3.567626000      3.949751000     -4.299814000
C        4.343284000      3.763341000     -2.304207000
H        4.490204000      4.834668000     -2.184568000
C        4.665806000      2.910153000     -1.245394000
C        3.716322000     -0.484870000     -2.797147000
H        3.402975000     -0.896890000     -1.826526000
C        2.612742000     -0.836625000     -3.784281000
H        2.871805000     -0.557129000     -4.811781000
H        1.670554000     -0.348981000     -3.512129000
H        2.439437000     -1.917885000     -3.780706000
C        5.029082000     -1.175688000     -3.169328000
H        4.872599000     -2.249895000     -3.317343000
H        5.789168000     -1.059087000     -2.389962000
H        5.437880000     -0.767234000     -4.100875000
C        5.147350000      3.497918000      0.066795000
H        5.532224000      2.681895000      0.689771000
C        6.274858000      4.509067000     -0.122819000
H        7.110072000      4.088293000     -0.692636000
H        6.659866000      4.845150000      0.844955000
H        5.932118000      5.400176000     -0.659085000
C        3.974355000      4.118182000      0.823676000
H        4.290000000      4.518303000      1.793340000
H        3.188938000      3.375041000      0.999200000
H        3.523896000      4.936488000      0.249567000
C        2.771712000     -2.293467000      1.905342000
C        1.891460000     -1.980448000      2.959950000
C        0.877072000     -2.890914000      3.269747000
H        0.190360000     -2.658778000      4.082569000
C        0.735337000     -4.079851000      2.567172000
H       -0.056787000     -4.778601000      2.825655000
C        1.615389000     -4.375406000      1.533084000
H        1.497930000     -5.303062000      0.976249000
C        2.637216000     -3.494668000      1.176045000
C        2.028521000     -0.718253000      3.788990000
H        2.830946000     -0.109406000      3.352208000
C        0.753279000      0.120537000      3.770133000
H       -0.082790000     -0.412646000      4.237911000
H        0.456970000      0.365908000      2.741838000
H        0.898013000      1.055358000      4.323471000
C        2.434923000     -1.053040000      5.224435000
H        2.568959000     -0.141688000      5.815970000
H        3.370476000     -1.620096000      5.262194000
H        1.665777000     -1.657845000      5.718271000
C        3.506115000     -3.821433000     -0.025619000
H        4.325272000     -3.093600000     -0.079276000
C        2.693439000     -3.682208000     -1.312858000
H        1.919980000     -4.457230000     -1.368670000
H        3.330885000     -3.790641000     -2.197975000
H        2.185219000     -2.711614000     -1.366582000
C        4.126432000     -5.214412000      0.062233000
H        3.359535000     -5.996115000      0.035091000
H        4.701750000     -5.357033000      0.983043000
H        4.797504000     -5.391521000     -0.783911000
H        0.764850000     -0.953431000     -1.205748000
C       -0.999715000      0.483421000     -1.618705000
C       -1.193784000      0.681026000     -2.954011000
O       -3.888416000      0.831136000     -1.677289000
C       -2.461029000      0.963641000     -3.595812000
H       -0.348831000      0.620455000     -3.655587000
C       -3.684265000      1.008056000     -2.987720000
H       -2.452229000      1.127156000     -4.670698000
C       -4.948952000      1.224808000     -3.750254000
H       -4.763357000      1.431118000     -4.806315000
H       -5.589207000      0.335990000     -3.677755000
H       -5.521635000      2.056646000     -3.322619000

138
Int-9’_M06L
Pd       1.072438000      0.081917000     -1.250012000
Al      -2.013302000     -0.040206000     -0.724407000
N       -1.832280000     -1.374848000      0.648330000
N       -2.023643000      1.446357000      0.477544000
C       -1.146838000     -1.103459000      1.760338000
C       -0.714333000      0.198410000      2.077431000
H       -0.087357000      0.291863000      2.958071000
C       -1.197416000      1.402930000      1.533679000
C       -0.856030000     -2.207969000      2.728475000
H       -1.768267000     -2.770173000      2.950493000
H       -0.440305000     -1.826277000      3.660780000
H       -0.151027000     -2.930468000      2.301608000
C       -0.814688000      2.676882000      2.224528000
H       -0.131232000      2.487910000      3.054010000
H       -1.699986000      3.198083000      2.604585000
H       -0.334102000      3.366172000      1.521973000
C       -2.307516000     -2.708500000      0.404328000
C       -3.630284000     -3.034034000      0.763419000
C       -4.104362000     -4.313820000      0.468859000
H       -5.125537000     -4.572822000      0.742143000
C       -3.299030000     -5.253286000     -0.160072000
H       -3.684982000     -6.243930000     -0.383789000
C       -1.996233000     -4.918197000     -0.500330000
H       -1.363005000     -5.652412000     -0.994311000
C       -1.472564000     -3.650470000     -0.230268000
C       -4.543339000     -2.056568000      1.475575000
H       -3.983304000     -1.127367000      1.639679000
C       -5.767593000     -1.722524000      0.625180000
H       -5.476133000     -1.224371000     -0.303918000
H       -6.448527000     -1.061936000      1.172011000
H       -6.329158000     -2.628432000      0.369362000
C       -4.964944000     -2.589415000      2.844993000
H       -5.551310000     -3.510382000      2.751053000
H       -5.588670000     -1.858288000      3.370277000
H       -4.103356000     -2.814161000      3.482454000
C       -0.041300000     -3.360477000     -0.642103000
H        0.211020000     -2.328743000     -0.342466000
C        0.121038000     -3.446188000     -2.159052000
H        1.138664000     -3.162838000     -2.451617000
H       -0.569582000     -2.774403000     -2.674446000
H       -0.059330000     -4.469192000     -2.510293000
C        0.945299000     -4.308599000      0.040930000
H        0.872057000     -4.282520000      1.133938000
H        1.975487000     -4.051822000     -0.230303000
H        0.773386000     -5.344964000     -0.270721000
C       -2.683742000      2.687507000      0.162516000
C       -2.040380000      3.673044000     -0.608086000
C       -2.709042000      4.881209000     -0.828851000
H       -2.218699000      5.650332000     -1.422203000
C       -3.980192000      5.104036000     -0.324231000
H       -4.481858000      6.051600000     -0.500984000
C       -4.626683000      4.094882000      0.380077000
H       -5.639985000      4.259778000      0.733648000
C       -4.005262000      2.869258000      0.626461000
C       -0.705198000      3.441987000     -1.280123000
H       -0.282337000      2.491739000     -0.922918000
C       -0.909639000      3.309784000     -2.790087000
H       -1.225566000      4.268248000     -3.220534000
H       -1.668719000      2.560895000     -3.030971000
H        0.020890000      2.998583000     -3.276558000
C        0.312589000      4.541370000     -0.994252000
H       -0.002231000      5.505284000     -1.410668000
H        1.272480000      4.284778000     -1.456542000
H        0.487258000      4.690616000      0.077521000
C       -4.739469000      1.755755000      1.351536000
H       -4.455635000      0.817303000      0.853857000
C       -6.254944000      1.879680000      1.248845000
H       -6.632941000      2.751508000      1.794294000
H       -6.735321000      1.001808000      1.690541000
H       -6.587715000      1.959348000      0.209550000
C       -4.331328000      1.641545000      2.821822000
H       -3.273831000      1.392509000      2.946545000
H       -4.910151000      0.855071000      3.319587000
H       -4.524807000      2.580673000      3.353747000
H        1.386514000      1.040476000     -2.455563000
C       -0.688711000     -0.036448000     -2.145232000
C       -1.197003000     -0.186239000     -3.400613000
O       -3.556470000     -0.279726000     -1.558692000
C       -2.577986000     -0.463983000     -3.738660000
H       -0.538505000     -0.089600000     -4.271782000
C       -3.640678000     -0.494525000     -2.880814000
H       -2.806537000     -0.640525000     -4.786746000
C       -5.034674000     -0.766818000     -3.336961000
H       -5.096023000     -0.882792000     -4.420751000
H       -5.419535000     -1.680730000     -2.867520000
H       -5.704372000      0.044861000     -3.029545000
P        3.151489000      0.237909000     -0.107567000
C        4.451490000     -0.718566000     -1.053591000
C        5.731692000     -1.148042000     -0.330510000
C        3.814217000     -1.927328000     -1.753306000
H        4.734469000     -0.004859000     -1.847481000
C        6.709735000     -1.816233000     -1.293695000
H        5.472545000     -1.865556000      0.462719000
H        6.211402000     -0.298967000      0.167383000
C        4.790245000     -2.617992000     -2.697457000
H        3.474589000     -2.644826000     -0.988769000
H        2.911297000     -1.603699000     -2.287778000
C        6.075911000     -3.017332000     -1.984086000
H        7.620293000     -2.111597000     -0.759719000
H        7.021323000     -1.082353000     -2.052205000
H        4.312566000     -3.491362000     -3.156893000
H        5.032972000     -1.931536000     -3.521880000
H        6.782089000     -3.476447000     -2.685048000
H        5.847443000     -3.784538000     -1.229128000
C        3.771753000      1.998175000     -0.118819000
C        2.948839000      2.837722000      0.866395000
C        5.279140000      2.236578000      0.028319000
H        3.490055000      2.335107000     -1.130172000
C        3.334007000      4.312288000      0.827088000
H        3.096181000      2.464597000      1.891418000
H        1.879799000      2.704187000      0.640965000
C        5.614709000      3.724993000     -0.015649000
H        5.646681000      1.819067000      0.974441000
H        5.819491000      1.709696000     -0.767822000
C        4.831021000      4.500399000      1.035670000
H        2.758121000      4.869433000      1.576383000
H        3.056776000      4.734832000     -0.148627000
H        6.693202000      3.869147000      0.115327000
H        5.368173000      4.122481000     -1.011122000
H        5.093126000      5.563811000      1.006200000
H        5.111195000      4.139902000      2.037382000
C        3.178087000     -0.291290000      1.688216000
C        2.763676000     -1.764124000      1.788174000
C        4.398889000      0.008693000      2.566981000
H        2.334232000      0.292249000      2.097956000
C        2.582100000     -2.208579000      3.234325000
H        3.525869000     -2.399961000      1.311379000
H        1.837976000     -1.919961000      1.213544000
C        4.181868000     -0.456321000      4.005125000
H        5.289696000     -0.488130000      2.165124000
H        4.615683000      1.082251000      2.560162000
C        3.829231000     -1.936087000      4.063336000
H        2.302089000     -3.268791000      3.273942000
H        1.743055000     -1.649677000      3.674099000
H        5.073489000     -0.242112000      4.605266000
H        3.361382000      0.125264000      4.452902000
H        3.682550000     -2.259962000      5.099724000
H        4.669230000     -2.527194000      3.668888000

159
Int-10_M06L
Pd      -0.759698000     -0.406674000     -0.476824000
Al       2.582470000     -0.326782000     -0.665858000
N        3.133534000      1.380579000     -0.008096000
N        2.723017000     -1.230182000      1.032687000
C        2.917977000      1.740000000      1.267283000
C        2.557207000      0.830280000      2.268294000
H        2.372262000      1.250696000      3.250238000
C        2.563497000     -0.571775000      2.187734000
C        3.088172000      3.175369000      1.659304000
H        4.065196000      3.561684000      1.353742000
H        2.971307000      3.310127000      2.735380000
H        2.338788000      3.791713000      1.151210000
C        2.424830000     -1.342238000      3.465463000
H        2.445440000     -0.680723000      4.332585000
H        3.216271000     -2.090537000      3.566509000
H        1.476942000     -1.890419000      3.473044000
C        3.763040000      2.311453000     -0.906549000
C        5.170680000      2.290624000     -0.996754000
C        5.796650000      3.161104000     -1.890587000
H        6.882819000      3.153590000     -1.960016000
C        5.060021000      4.028588000     -2.685118000
H        5.562276000      4.696653000     -3.379338000
C        3.676744000      4.037195000     -2.583236000
H        3.096353000      4.717902000     -3.202832000
C        3.000133000      3.191974000     -1.698084000
C        6.029156000      1.380827000     -0.140181000
H        5.366562000      0.745392000      0.459527000
C        6.896752000      0.463469000     -0.998372000
H        6.282335000     -0.209876000     -1.604597000
H        7.549363000     -0.146517000     -0.365089000
H        7.543012000      1.037157000     -1.671882000
C        6.890421000      2.191249000      0.828582000
H        7.584607000      2.846197000      0.289609000
H        7.488072000      1.530170000      1.465018000
H        6.283303000      2.824631000      1.483602000
C        1.487975000      3.283311000     -1.633122000
H        1.116138000      2.563744000     -0.888429000
C        0.860426000      2.933667000     -2.984169000
H       -0.230106000      2.870491000     -2.898678000
H        1.223355000      1.973471000     -3.359559000
H        1.092786000      3.700275000     -3.732955000
C        1.048071000      4.686775000     -1.211990000
H        1.466011000      4.988167000     -0.245680000
H       -0.041359000      4.742981000     -1.129070000
H        1.363098000      5.433205000     -1.950115000
C        2.942146000     -2.656266000      1.075253000
C        1.849270000     -3.541682000      1.110831000
C        2.103962000     -4.915616000      1.175657000
H        1.259838000     -5.601892000      1.205795000
C        3.397885000     -5.407350000      1.196958000
H        3.578963000     -6.477475000      1.251648000
C        4.467411000     -4.521925000      1.131458000
H        5.479029000     -4.915915000      1.126174000
C        4.271556000     -3.140576000      1.061975000
C        0.409441000     -3.084594000      1.052533000
H        0.381863000     -1.981700000      1.042704000
C       -0.250300000     -3.566996000     -0.241610000
H       -0.323528000     -4.662483000     -0.256469000
H        0.319666000     -3.252276000     -1.122128000
H       -1.261222000     -3.149997000     -0.337311000
C       -0.399952000     -3.551732000      2.261734000
H       -0.599568000     -4.629686000      2.219130000
H       -1.365396000     -3.036145000      2.286576000
H        0.108631000     -3.354007000      3.211449000
C        5.465417000     -2.204883000      0.973310000
H        5.187342000     -1.405611000      0.275857000
C        6.705994000     -2.885864000      0.404776000
H        7.115026000     -3.635590000      1.091377000
H        7.497222000     -2.150624000      0.236241000
H        6.500212000     -3.379309000     -0.550117000
C        5.811940000     -1.555747000      2.315444000
H        5.025148000     -0.887188000      2.676265000
H        6.724722000     -0.955780000      2.221056000
H        5.995136000     -2.314361000      3.085929000
Al      -2.884467000      0.019207000      0.381242000
N       -4.696201000     -0.518485000     -0.185998000
N       -3.626722000      1.497043000      1.429961000
C       -5.867676000     -0.019631000      0.225069000
C       -5.962188000      0.986957000      1.196967000
H       -6.962517000      1.270752000      1.504120000
C       -4.907607000      1.725874000      1.745384000
C       -7.144071000     -0.533466000     -0.375073000
H       -7.295139000     -1.593810000     -0.146644000
H       -7.111550000     -0.464373000     -1.467146000
H       -8.007650000      0.024685000     -0.011364000
C       -5.243551000      2.841961000      2.690087000
H       -4.614774000      2.795938000      3.584884000
H       -6.292703000      2.810301000      2.987390000
H       -5.046517000      3.817592000      2.232056000
C       -4.680767000     -1.515422000     -1.221313000
C       -4.335181000     -1.133279000     -2.532104000
C       -4.240951000     -2.129919000     -3.507579000
H       -3.981960000     -1.847091000     -4.525794000
C       -4.467569000     -3.463541000     -3.200290000
H       -4.383174000     -4.224016000     -3.971570000
C       -4.802980000     -3.823183000     -1.900219000
H       -4.973460000     -4.869903000     -1.660776000
C       -4.917829000     -2.865505000     -0.891838000
C       -4.107284000      0.312597000     -2.930057000
H       -4.105390000      0.922204000     -2.016187000
C       -2.758813000      0.516750000     -3.616147000
H       -2.687453000     -0.057236000     -4.546964000
H       -1.938328000      0.206652000     -2.954828000
H       -2.613058000      1.572759000     -3.870195000
C       -5.250537000      0.818344000     -3.810610000
H       -5.105792000      1.872170000     -4.071539000
H       -6.222123000      0.726306000     -3.313428000
H       -5.305956000      0.250668000     -4.746580000
C       -5.211976000     -3.290906000      0.533959000
H       -5.633109000     -2.430034000      1.067663000
C       -6.225531000     -4.426513000      0.628918000
H       -7.145441000     -4.202216000      0.078882000
H       -6.493018000     -4.612962000      1.673405000
H       -5.825554000     -5.365247000      0.231624000
C       -3.909172000     -3.658114000      1.241356000
H       -4.080031000     -3.912984000      2.293201000
H       -3.193857000     -2.827530000      1.199598000
H       -3.429567000     -4.517199000      0.757359000
C       -2.618644000      2.431111000      1.842210000
C       -1.737448000      2.095530000      2.885556000
C       -0.689544000      2.975169000      3.175243000
H       -0.000126000      2.727144000      3.981105000
C       -0.520111000      4.152398000      2.461074000
H        0.296839000      4.827853000      2.703781000
C       -1.405744000      4.472181000      1.437231000
H       -1.268702000      5.397184000      0.882890000
C       -2.459243000      3.622045000      1.101217000
C       -1.905541000      0.840071000      3.718027000
H       -2.733288000      0.258184000      3.291810000
C       -0.659084000     -0.038470000      3.678182000
H        0.201041000      0.473210000      4.126505000
H       -0.396112000     -0.298551000      2.643539000
H       -0.821082000     -0.964818000      4.241495000
C       -2.277392000      1.187407000      5.159758000
H       -2.433846000      0.280645000      5.752907000
H       -3.191821000      1.787153000      5.214405000
H       -1.479606000      1.764151000      5.641819000
C       -3.355505000      3.938007000     -0.082705000
H       -4.308616000      3.413371000      0.056964000
C       -2.736510000      3.400746000     -1.374658000
H       -1.847618000      3.982110000     -1.644018000
H       -3.442785000      3.468045000     -2.210573000
H       -2.411389000      2.355405000     -1.275188000
C       -3.672850000      5.423499000     -0.219594000
H       -2.783758000      6.006233000     -0.484791000
H       -4.079340000      5.844529000      0.705818000
H       -4.406019000      5.585458000     -1.015452000
H        0.294845000      0.464091000     -1.988213000
C        1.074196000     -0.317054000     -1.868370000
C        1.144706000     -1.197280000     -2.927022000
O        3.782866000     -1.262345000     -1.613334000
C        2.212066000     -2.113107000     -3.199028000
H        0.342035000     -1.195655000     -3.674176000
C        3.441755000     -2.095722000     -2.589361000
H        2.083929000     -2.822098000     -4.011879000
C        4.537264000     -3.030460000     -2.980162000
H        4.277014000     -3.633857000     -3.851829000
H        5.457710000     -2.474332000     -3.190479000
H        4.763343000     -3.705777000     -2.144886000

138
Int10’_M06L
Pd       0.944802000     -0.025659000     -1.140920000
Al      -1.855507000     -0.042827000     -0.750617000
N       -1.534367000     -1.300890000      0.665725000
N       -1.955573000      1.503073000      0.373478000
C       -0.875541000     -0.934865000      1.769686000
C       -0.677992000      0.410866000      2.115537000
H       -0.092289000      0.594629000      3.010281000
C       -1.266777000      1.543179000      1.525011000
C       -0.336642000     -1.997524000      2.675988000
H       -1.126275000     -2.665635000      3.033200000
H        0.184950000     -1.572929000      3.536209000
H        0.362745000     -2.628654000      2.113709000
C       -1.118244000      2.851786000      2.242304000
H       -0.641622000      2.718211000      3.214680000
H       -2.088425000      3.338657000      2.382302000
H       -0.509995000      3.547487000      1.653980000
C       -2.090580000     -2.622515000      0.564402000
C       -3.373211000     -2.833516000      1.118520000
C       -3.955777000     -4.094836000      0.986819000
H       -4.935565000     -4.273554000      1.424561000
C       -3.314746000     -5.117505000      0.298782000
H       -3.789759000     -6.089237000      0.194803000
C       -2.064609000     -4.887275000     -0.254355000
H       -1.559733000     -5.683867000     -0.797315000
C       -1.423787000     -3.650178000     -0.126952000
C       -4.120373000     -1.743868000      1.864340000
H       -3.618546000     -0.790219000      1.661586000
C       -5.561371000     -1.606440000      1.383859000
H       -5.594983000     -1.346736000      0.321684000
H       -6.074288000     -0.817853000      1.945113000
H       -6.136198000     -2.526944000      1.532230000
C       -4.080886000     -1.975301000      3.375566000
H       -4.549575000     -2.930478000      3.640018000
H       -4.620881000     -1.182247000      3.904322000
H       -3.057570000     -1.991180000      3.763511000
C       -0.045619000     -3.484640000     -0.730860000
H        0.322029000     -2.471129000     -0.490079000
C       -0.084559000     -3.603673000     -2.253076000
H        0.897641000     -3.369102000     -2.679445000
H       -0.811630000     -2.916398000     -2.692338000
H       -0.351313000     -4.622803000     -2.558803000
C        0.931134000     -4.510221000     -0.154052000
H        1.002291000     -4.449536000      0.938257000
H        1.936373000     -4.365397000     -0.565578000
H        0.621487000     -5.531517000     -0.403292000
C       -2.595431000      2.699048000     -0.112741000
C       -1.853132000      3.674865000     -0.807925000
C       -2.521263000      4.816997000     -1.260644000
H       -1.957420000      5.572933000     -1.803354000
C       -3.877762000      4.995388000     -1.043388000
H       -4.376851000      5.892406000     -1.399609000
C       -4.601205000      4.009209000     -0.384779000
H       -5.668775000      4.142213000     -0.238304000
C       -3.987437000      2.844428000      0.080403000
C       -0.380007000      3.532329000     -1.136211000
H        0.014722000      2.625440000     -0.647396000
C       -0.184801000      3.362227000     -2.643842000
H       -0.439410000      4.288861000     -3.172392000
H       -0.812877000      2.562815000     -3.043600000
H        0.859580000      3.117299000     -2.870578000
C        0.428852000      4.739381000     -0.662491000
H        0.156458000      5.641415000     -1.222081000
H        1.500451000      4.573586000     -0.822135000
H        0.276498000      4.962640000      0.398393000
C       -4.803656000      1.773486000      0.780356000
H       -4.403135000      0.803250000      0.461739000
C       -6.274791000      1.797627000      0.380800000
H       -6.794737000      2.680682000      0.769235000
H       -6.790539000      0.922163000      0.784829000
H       -6.396385000      1.786696000     -0.706821000
C       -4.666016000      1.856779000      2.302058000
H       -3.645817000      1.644412000      2.637825000
H       -5.324394000      1.128295000      2.789294000
H       -4.945779000      2.851447000      2.669374000
H       -0.019055000      0.517794000     -2.837346000
C       -0.921356000     -0.013527000     -2.470971000
C       -1.626074000     -0.555418000     -3.520409000
O       -3.493351000     -0.574852000     -1.256610000
C       -2.926979000     -1.153398000     -3.492141000
H       -1.179202000     -0.513997000     -4.519833000
C       -3.784725000     -1.129980000     -2.423837000
H       -3.297378000     -1.603601000     -4.408336000
C       -5.150757000     -1.727168000     -2.482070000
H       -5.393623000     -2.107596000     -3.475987000
H       -5.229442000     -2.552264000     -1.762771000
H       -5.903903000     -0.985470000     -2.191083000
P        2.916877000      0.264008000     -0.063831000
C        4.291497000     -0.137359000     -1.283214000
C        5.697678000     -0.464589000     -0.765606000
C        3.842732000     -1.226077000     -2.271074000
H        4.359602000      0.801628000     -1.861588000
C        6.688088000     -0.606449000     -1.919461000
H        5.667464000     -1.413759000     -0.210495000
H        6.053230000      0.291625000     -0.059959000
C        4.835027000     -1.391904000     -3.416137000
H        3.737165000     -2.181405000     -1.733027000
H        2.839616000     -0.985800000     -2.649756000
C        6.241943000     -1.677187000     -2.906153000
H        7.688362000     -0.829866000     -1.530426000
H        6.768702000      0.359455000     -2.441048000
H        4.499754000     -2.185993000     -4.093103000
H        4.848562000     -0.466378000     -4.010914000
H        6.949350000     -1.753763000     -3.739773000
H        6.252111000     -2.654862000     -2.401566000
C        3.264571000      2.042570000      0.432128000
C        2.448499000      2.398267000      1.682328000
C        4.727427000      2.488094000      0.544057000
H        2.823336000      2.610005000     -0.404989000
C        2.632815000      3.847097000      2.123475000
H        2.736012000      1.743300000      2.517386000
H        1.391301000      2.177653000      1.483070000
C        4.838286000      3.952665000      0.957761000
H        5.262902000      1.875860000      1.280544000
H        5.239264000      2.332159000     -0.413291000
C        4.104906000      4.208265000      2.267578000
H        2.092005000      4.020749000      3.062027000
H        2.181702000      4.516992000      1.380532000
H        5.892940000      4.240360000      1.036090000
H        4.401678000      4.587762000      0.171984000
H        4.215925000      5.253233000      2.577934000
H        4.560155000      3.598314000      3.062925000
C        3.219317000     -0.735876000      1.498826000
C        3.157477000     -2.227545000      1.154209000
C        4.431173000     -0.431166000      2.388482000
H        2.313690000     -0.508319000      2.090440000
C        3.233577000     -3.126054000      2.384048000
H        3.991778000     -2.482988000      0.483901000
H        2.242561000     -2.418662000      0.580465000
C        4.447560000     -1.327339000      3.624836000
H        5.361488000     -0.586398000      1.828748000
H        4.432307000      0.618379000      2.699516000
C        4.450160000     -2.800230000      3.239761000
H        3.241105000     -4.178570000      2.075868000
H        2.328550000     -2.990741000      2.994016000
H        5.314214000     -1.085702000      4.250851000
H        3.556079000     -1.115465000      4.235832000
H        4.476917000     -3.436203000      4.131718000
H        5.366553000     -3.022691000      2.672511000

159
TS-3_M06L
Pd      -0.064741000     -0.284203000      1.306081000
Al      -1.768795000      0.053143000     -0.404700000
N       -2.852266000      1.705871000     -0.334343000
N       -2.481123000     -0.404534000     -2.181120000
C       -3.557016000      2.247891000     -1.333169000
C       -3.687756000      1.639514000     -2.591237000
H       -4.289306000      2.172712000     -3.319302000
C       -3.280881000      0.351275000     -2.951213000
C       -4.331825000      3.515316000     -1.108964000
H       -5.284775000      3.294230000     -0.613737000
H       -4.558009000      4.006399000     -2.057389000
H       -3.799272000      4.209862000     -0.454961000
C       -3.844166000     -0.211306000     -4.225242000
H       -3.111244000     -0.793058000     -4.789294000
H       -4.244712000      0.580434000     -4.860444000
H       -4.664324000     -0.901531000     -3.994228000
C       -3.011023000      2.264139000      0.985476000
C       -4.200509000      2.000126000      1.694292000
C       -4.344278000      2.541430000      2.972251000
H       -5.255987000      2.345242000      3.532123000
C       -3.337022000      3.303509000      3.547756000
H       -3.464397000      3.709521000      4.547891000
C       -2.158906000      3.524247000      2.849918000
H       -1.363514000      4.102576000      3.311042000
C       -1.967345000      3.009966000      1.565131000
C       -5.265898000      1.064285000      1.156803000
H       -5.165039000      0.999317000      0.065851000
C       -5.031622000     -0.338550000      1.718643000
H       -4.022910000     -0.707147000      1.491087000
H       -5.760391000     -1.050403000      1.313537000
H       -5.125268000     -0.340810000      2.810795000
C       -6.688104000      1.533125000      1.449444000
H       -6.917083000      1.498233000      2.519737000
H       -7.414919000      0.886433000      0.948150000
H       -6.860019000      2.560538000      1.111077000
C       -0.691609000      3.308349000      0.807061000
H       -0.484694000      2.447273000      0.155656000
C        0.526641000      3.454843000      1.709076000
H        1.429669000      3.519241000      1.093543000
H        0.630877000      2.590104000      2.374553000
H        0.487487000      4.366876000      2.317576000
C       -0.864371000      4.539922000     -0.081543000
H       -1.645112000      4.391703000     -0.835321000
H        0.067792000      4.771003000     -0.608844000
H       -1.139755000      5.416355000      0.517970000
C       -2.238221000     -1.757654000     -2.602567000
C       -1.057719000     -2.065334000     -3.310713000
C       -0.893602000     -3.369844000     -3.783671000
H       -0.003366000     -3.617816000     -4.356876000
C       -1.842042000     -4.354784000     -3.537098000
H       -1.694979000     -5.361579000     -3.918156000
C       -2.960691000     -4.051183000     -2.774338000
H       -3.679567000     -4.832421000     -2.535958000
C       -3.176397000     -2.760028000     -2.285271000
C       -0.008125000     -1.012830000     -3.614650000
H       -0.132863000     -0.200822000     -2.884770000
C        1.420028000     -1.528731000     -3.467452000
H        1.645116000     -2.351605000     -4.155019000
H        1.624913000     -1.882924000     -2.451626000
H        2.137188000     -0.730582000     -3.689841000
C       -0.209283000     -0.423535000     -5.011071000
H       -0.172988000     -1.209131000     -5.774995000
H        0.580535000      0.299704000     -5.242405000
H       -1.169660000      0.092122000     -5.108955000
C       -4.354812000     -2.516230000     -1.361436000
H       -4.434794000     -1.436812000     -1.171894000
C       -4.093389000     -3.209959000     -0.021335000
H       -3.914533000     -4.281376000     -0.169907000
H       -4.947615000     -3.102860000      0.653914000
H       -3.212066000     -2.795723000      0.482584000
C       -5.681349000     -2.979579000     -1.958668000
H       -5.877850000     -2.523879000     -2.934818000
H       -6.511527000     -2.720051000     -1.293891000
H       -5.704544000     -4.066361000     -2.094662000
Al       1.968415000      0.001263000      0.025506000
N        3.123744000     -1.607491000     -0.040038000
N        3.162500000      0.966063000     -1.202306000
C        4.133484000     -1.839170000     -0.879432000
C        4.515826000     -0.918826000     -1.870445000
H        5.295316000     -1.242193000     -2.551291000
C        4.114833000      0.414257000     -1.978615000
C        4.959212000     -3.085357000     -0.748413000
H        4.361037000     -3.946760000     -0.442919000
H        5.722914000     -2.944590000      0.025542000
H        5.476767000     -3.311544000     -1.682696000
C        4.819783000      1.265666000     -2.994021000
H        5.276784000      2.144241000     -2.526787000
H        4.111478000      1.649585000     -3.736286000
H        5.594643000      0.701425000     -3.514300000
C        2.910079000     -2.508961000      1.062228000
C        3.737518000     -2.418985000      2.196502000
C        3.472195000     -3.260765000      3.279644000
H        4.097280000     -3.191481000      4.167672000
C        2.417636000     -4.160493000      3.248744000
H        2.222195000     -4.803798000      4.102092000
C        1.597640000     -4.219861000      2.128911000
H        0.758529000     -4.910000000      2.116796000
C        1.813768000     -3.393955000      1.024626000
C        4.838825000     -1.385111000      2.328338000
H        4.982979000     -0.893971000      1.356285000
C        4.418112000     -0.309979000      3.331475000
H        4.274645000     -0.745580000      4.326548000
H        3.469711000      0.161290000      3.046466000
H        5.186423000      0.467352000      3.415922000
C        6.175588000     -1.998859000      2.739948000
H        6.964216000     -1.239160000      2.749686000
H        6.489441000     -2.801715000      2.064741000
H        6.125362000     -2.425276000      3.747668000
C        0.914853000     -3.485046000     -0.191179000
H        0.831653000     -2.472449000     -0.614686000
C        1.527076000     -4.396860000     -1.254884000
H        2.485409000     -4.014512000     -1.623125000
H        0.855317000     -4.489998000     -2.114969000
H        1.700569000     -5.401472000     -0.850584000
C       -0.507810000     -3.912187000      0.138978000
H       -1.137290000     -3.813486000     -0.751111000
H       -0.932875000     -3.279592000      0.927320000
H       -0.567232000     -4.959561000      0.459819000
C        3.051037000      2.401741000     -1.202909000
C        2.282178000      3.079399000     -2.167995000
C        2.251795000      4.477159000     -2.131900000
H        1.654757000      5.010245000     -2.869130000
C        2.956913000      5.191907000     -1.176031000
H        2.927412000      6.277893000     -1.171947000
C        3.677298000      4.509010000     -0.204364000
H        4.195430000      5.071434000      0.566570000
C        3.723796000      3.113590000     -0.181933000
C        1.459803000      2.366801000     -3.224140000
H        1.722329000      1.300771000     -3.201352000
C       -0.032610000      2.485438000     -2.908978000
H       -0.344230000      3.536080000     -2.871869000
H       -0.270733000      2.038984000     -1.934641000
H       -0.642003000      1.984488000     -3.669571000
C        1.742268000      2.902134000     -4.628163000
H        1.188301000      2.333105000     -5.381420000
H        2.805431000      2.856562000     -4.885745000
H        1.430193000      3.947092000     -4.727023000
C        4.459221000      2.392511000      0.934644000
H        3.885884000      1.478430000      1.161671000
C        4.519307000      3.204646000      2.223424000
H        5.185286000      4.069571000      2.130312000
H        4.910451000      2.589870000      3.038308000
H        3.531239000      3.567755000      2.521970000
C        5.864685000      1.952026000      0.522121000
H        6.472563000      2.817492000      0.232826000
H        5.854055000      1.249749000     -0.316663000
H        6.370812000      1.455385000      1.358202000
H        0.587039000     -0.396312000      2.785485000
C       -1.037649000     -0.924439000      3.018793000
C       -1.242336000     -2.158349000      3.590570000
O       -1.779941000      0.002105000      3.727816000
C       -2.174544000     -1.988241000      4.656806000
H       -0.763930000     -3.076492000      3.275200000
C       -2.470556000     -0.659826000      4.711397000
H       -2.569746000     -2.750107000      5.316661000
C       -3.338167000      0.157787000      5.583610000
H       -3.793766000     -0.471390000      6.352090000
H       -2.779068000      0.956128000      6.087499000
H       -4.145523000      0.650275000      5.025465000

138
TS-3’_M06L
Pd       0.894282000     -0.401541000     -0.983824000
Al      -1.472957000      0.006951000     -0.708790000
N       -2.589839000      1.545714000     -1.194015000
N       -3.006507000     -1.205063000     -0.871544000
C       -3.752874000      1.491095000     -1.856681000
C       -4.415737000      0.286538000     -2.125611000
H       -5.323525000      0.355552000     -2.713990000
C       -4.112437000     -0.972803000     -1.591247000
C       -4.416718000      2.762472000     -2.295792000
H       -5.217195000      2.562793000     -3.009491000
H       -3.697328000      3.455830000     -2.741169000
H       -4.851457000      3.286647000     -1.437269000
C       -5.094929000     -2.082961000     -1.818415000
H       -4.629349000     -2.904094000     -2.372884000
H       -5.966332000     -1.735749000     -2.374682000
H       -5.428820000     -2.511856000     -0.867861000
C       -2.121294000      2.830586000     -0.751921000
C       -2.696552000      3.398765000      0.404760000
C       -2.254388000      4.655514000      0.820638000
H       -2.688661000      5.100504000      1.714104000
C       -1.263872000      5.336311000      0.123821000
H       -0.936077000      6.317022000      0.457743000
C       -0.678173000      4.743017000     -0.985348000
H        0.113211000      5.263272000     -1.521268000
C       -1.081050000      3.483024000     -1.439715000
C       -3.721243000      2.660818000      1.246165000
H       -4.047991000      1.767535000      0.698463000
C       -3.074844000      2.189209000      2.549622000
H       -2.204885000      1.546478000      2.363487000
H       -3.789807000      1.627023000      3.161280000
H       -2.728958000      3.043286000      3.143974000
C       -4.961000000      3.500713000      1.544018000
H       -4.718985000      4.371311000      2.163262000
H       -5.703915000      2.911079000      2.090968000
H       -5.436282000      3.873005000      0.630867000
C       -0.395290000      2.886748000     -2.651750000
H       -0.769004000      1.864844000     -2.791680000
C        1.113763000      2.787759000     -2.437259000
H        1.596784000      2.286561000     -3.280565000
H        1.342993000      2.194197000     -1.541818000
H        1.569649000      3.778688000     -2.321929000
C       -0.716716000      3.682255000     -3.916290000
H       -1.793153000      3.719513000     -4.115580000
H       -0.230309000      3.235733000     -4.788974000
H       -0.362437000      4.716434000     -3.832705000
C       -2.874708000     -2.472449000     -0.205592000
C       -2.367934000     -3.594570000     -0.886043000
C       -2.289499000     -4.807537000     -0.194419000
H       -1.896677000     -5.681480000     -0.710193000
C       -2.693405000     -4.911587000      1.127454000
H       -2.635636000     -5.865279000      1.644852000
C       -3.141832000     -3.780511000      1.800530000
H       -3.416827000     -3.859751000      2.848658000
C       -3.219048000     -2.541047000      1.163037000
C       -1.833965000     -3.522581000     -2.302067000
H       -2.043971000     -2.521430000     -2.699558000
C       -0.315524000     -3.705919000     -2.285846000
H       -0.051790000     -4.717580000     -1.953666000
H        0.163135000     -2.986588000     -1.609970000
H        0.112972000     -3.553192000     -3.281622000
C       -2.479158000     -4.551083000     -3.229528000
H       -2.246206000     -5.573513000     -2.911935000
H       -2.102378000     -4.436417000     -4.250340000
H       -3.570275000     -4.463870000     -3.263949000
C       -3.637513000     -1.299177000      1.931077000
H       -3.019459000     -0.467628000      1.552112000
C       -3.370330000     -1.407747000      3.428038000
H       -4.045758000     -2.122167000      3.911532000
H       -3.531663000     -0.440453000      3.912702000
H       -2.343040000     -1.722517000      3.638166000
C       -5.098933000     -0.917344000      1.688264000
H       -5.298364000     -0.669091000      0.641940000
H       -5.372347000     -0.041894000      2.289187000
H       -5.766683000     -1.737769000      1.976372000
H        0.669847000     -0.721216000     -2.556919000
C        2.283944000     -0.972088000     -2.428406000
C        2.919859000     -2.166145000     -2.682450000
O        2.893860000     -0.001255000     -3.208504000
C        3.974158000     -1.910359000     -3.610331000
H        2.662709000     -3.116311000     -2.232190000
C        3.922098000     -0.581528000     -3.904369000
H        4.686315000     -2.619094000     -4.012786000
C        4.724316000      0.315404000     -4.761259000
H        5.520322000     -0.247452000     -5.253516000
H        4.119401000      0.794670000     -5.540382000
H        5.191988000      1.122009000     -4.182758000
P        2.208973000     -0.195449000      1.002071000
C        3.990944000     -0.501654000      0.553163000
C        4.538461000      0.670105000     -0.271484000
C        4.992900000     -0.945312000      1.622632000
H        3.886942000     -1.343151000     -0.153977000
C        5.883039000      0.315888000     -0.897242000
H        4.663775000      1.552175000      0.375624000
H        3.814913000      0.946635000     -1.049572000
C        6.334079000     -1.295022000      0.980102000
H        5.146306000     -0.150417000      2.366271000
H        4.610588000     -1.813252000      2.174833000
C        6.883307000     -0.132033000      0.162274000
H        6.275538000      1.172117000     -1.458938000
H        5.728953000     -0.491591000     -1.628634000
H        7.053215000     -1.602522000      1.748557000
H        6.194752000     -2.163343000      0.319421000
H        7.839203000     -0.406302000     -0.298853000
H        7.097482000      0.711391000      0.836735000
C        1.855573000     -1.484561000      2.309035000
C        2.282659000     -1.161655000      3.744465000
C        0.393211000     -1.949423000      2.283955000
H        2.463304000     -2.339551000      1.963440000
C        2.067268000     -2.354016000      4.671681000
H        1.683980000     -0.313960000      4.110489000
H        3.328144000     -0.837432000      3.779270000
C        0.171367000     -3.129756000      3.223370000
H       -0.259102000     -1.107327000      2.574727000
H        0.097595000     -2.207209000      1.257902000
C        0.616446000     -2.816502000      4.646044000
H        2.377410000     -2.100013000      5.692086000
H        2.718180000     -3.180442000      4.348054000
H       -0.881627000     -3.434084000      3.201258000
H        0.741601000     -3.992728000      2.847297000
H        0.475910000     -3.687033000      5.297182000
H       -0.021002000     -2.017962000      5.056365000
C        2.165279000      1.517320000      1.750967000
C        0.756936000      1.895129000      2.224628000
C        3.207926000      1.922415000      2.800780000
H        2.364403000      2.133231000      0.855579000
C        0.665996000      3.380068000      2.555357000
H        0.497961000      1.301100000      3.116937000
H        0.025128000      1.628291000      1.450266000
C        3.114027000      3.415997000      3.103451000
H        3.045480000      1.362524000      3.729730000
H        4.219047000      1.674163000      2.461956000
C        1.716685000      3.796824000      3.576353000
H       -0.343410000      3.628414000      2.906758000
H        0.808907000      3.953212000      1.627075000
H        3.866640000      3.697353000      3.849342000
H        3.355382000      3.982321000      2.191212000
H        1.656376000      4.872979000      3.776522000
H        1.513013000      3.292903000      4.533422000

159
TS-4_M06L
Pd       0.039262000      0.004932000      0.415743000
Al      -2.226796000     -0.530945000      0.674718000
N       -3.189951000     -2.125865000      0.243176000
N       -3.751919000      0.408239000      1.368299000
C       -4.359179000     -2.465964000      0.800586000
C       -5.125220000     -1.569849000      1.556086000
H       -6.048805000     -1.956805000      1.970419000
C       -4.878690000     -0.205071000      1.760352000
C       -4.886119000     -3.856035000      0.605053000
H       -5.164532000     -4.035809000     -0.438557000
H       -5.761377000     -4.037187000      1.229823000
H       -4.114820000     -4.595270000      0.843293000
C       -5.946650000      0.596071000      2.440741000
H       -5.536501000      1.187807000      3.264652000
H       -6.741647000     -0.046492000      2.819808000
H       -6.387686000      1.317022000      1.744223000
C       -2.563992000     -3.020816000     -0.692699000
C       -3.053603000     -3.059096000     -2.016334000
C       -2.383341000     -3.867143000     -2.933532000
H       -2.742498000     -3.923909000     -3.957462000
C       -1.256404000     -4.596418000     -2.565979000
H       -0.739852000     -5.205130000     -3.303621000
C       -0.807261000     -4.558581000     -1.255645000
H        0.058134000     -5.149364000     -0.960819000
C       -1.454091000     -3.780614000     -0.289736000
C       -4.257900000     -2.230585000     -2.430613000
H       -4.954118000     -2.199678000     -1.581952000
C       -3.878854000     -0.781409000     -2.732449000
H       -3.308840000     -0.315858000     -1.919090000
H       -4.778233000     -0.178210000     -2.901363000
H       -3.251440000     -0.708617000     -3.626243000
C       -5.021696000     -2.827865000     -3.607109000
H       -4.442600000     -2.771659000     -4.535645000
H       -5.948458000     -2.272374000     -3.778580000
H       -5.281350000     -3.878557000     -3.440120000
C       -0.980419000     -3.839213000      1.149587000
H       -1.557779000     -3.112987000      1.735350000
C        0.492654000     -3.474293000      1.285862000
H        0.805777000     -3.500760000      2.335488000
H        0.696649000     -2.463294000      0.905686000
H        1.131327000     -4.175678000      0.737095000
C       -1.241024000     -5.226110000      1.741087000
H       -2.297435000     -5.510589000      1.685418000
H       -0.938688000     -5.262237000      2.792594000
H       -0.668951000     -5.992837000      1.205887000
C       -3.638349000      1.829129000      1.579979000
C       -2.980664000      2.306143000      2.731825000
C       -2.894188000      3.688747000      2.914370000
H       -2.394815000      4.069318000      3.803639000
C       -3.422580000      4.576610000      1.988021000
H       -3.337542000      5.648196000      2.147366000
C       -4.056485000      4.086757000      0.854067000
H       -4.468574000      4.780043000      0.123359000
C       -4.185385000      2.714161000      0.629118000
C       -2.402871000      1.391089000      3.795112000
H       -2.526522000      0.353485000      3.463695000
C       -0.906602000      1.627177000      3.989665000
H       -0.706066000      2.646066000      4.343764000
H       -0.351343000      1.467698000      3.057896000
H       -0.505651000      0.931854000      4.734742000
C       -3.146678000      1.552628000      5.121453000
H       -3.042665000      2.571412000      5.512204000
H       -2.745101000      0.868619000      5.875807000
H       -4.218279000      1.348601000      5.023450000
C       -4.903792000      2.241104000     -0.620947000
H       -4.984865000      1.146678000     -0.581766000
C       -4.106041000      2.604555000     -1.871984000
H       -3.964860000      3.689895000     -1.939158000
H       -4.630584000      2.282723000     -2.778133000
H       -3.117105000      2.136263000     -1.873492000
C       -6.318635000      2.812944000     -0.716712000
H       -6.920719000      2.602027000      0.173374000
H       -6.842826000      2.394931000     -1.582109000
H       -6.299386000      3.901023000     -0.843697000
Al       2.403912000      0.589545000      0.470725000
N        3.343157000      2.080065000     -0.414695000
N        4.122369000     -0.284711000      0.878738000
C        4.639072000      2.396551000     -0.286360000
C        5.565007000      1.565936000      0.356867000
H        6.584495000      1.930856000      0.410204000
C        5.341719000      0.268203000      0.831843000
C        5.157926000      3.668662000     -0.891677000
H        4.495144000      4.511047000     -0.672901000
H        5.199624000      3.591779000     -1.983950000
H        6.162067000      3.894798000     -0.529771000
C        6.532659000     -0.519084000      1.293716000
H        6.437503000     -0.790135000      2.350925000
H        7.457105000      0.043949000      1.160036000
H        6.611557000     -1.464919000      0.748215000
C        2.546951000      2.890763000     -1.297994000
C        2.675786000      2.696658000     -2.690697000
C        1.913792000      3.492640000     -3.544501000
H        1.994784000      3.348001000     -4.618888000
C        1.042406000      4.454612000     -3.046255000
H        0.459444000      5.068209000     -3.727972000
C        0.909194000      4.613494000     -1.675601000
H        0.214551000      5.353208000     -1.281747000
C        1.646014000      3.834171000     -0.777073000
C        3.551996000      1.593153000     -3.252042000
H        4.362414000      1.394010000     -2.538634000
C        2.729052000      0.310845000     -3.380381000
H        1.925663000      0.440973000     -4.114057000
H        2.237355000      0.041568000     -2.435678000
H        3.356907000     -0.530814000     -3.697100000
C        4.203903000      1.948957000     -4.583886000
H        4.911060000      1.168560000     -4.881131000
H        4.748746000      2.897815000     -4.536009000
H        3.466763000      2.031562000     -5.389612000
C        1.438881000      4.041563000      0.708159000
H        2.085543000      3.336791000      1.247711000
C        1.835284000      5.453147000      1.138407000
H        2.878376000      5.678282000      0.892241000
H        1.709789000      5.580522000      2.218497000
H        1.211963000      6.207281000      0.644459000
C       -0.004038000      3.733985000      1.100261000
H       -0.154568000      3.874854000      2.175852000
H       -0.269277000      2.693997000      0.855083000
H       -0.712750000      4.390843000      0.581357000
C        4.022091000     -1.659446000      1.288042000
C        3.990096000     -1.986606000      2.658559000
C        3.930571000     -3.334454000      3.017464000
H        3.903903000     -3.600264000      4.072092000
C        3.897737000     -4.336121000      2.055252000
H        3.860221000     -5.380205000      2.354318000
C        3.882079000     -3.993172000      0.710871000
H        3.816171000     -4.773633000     -0.045453000
C        3.927157000     -2.658071000      0.300116000
C        3.947217000     -0.920206000      3.734898000
H        4.232229000      0.035851000      3.278284000
C        2.515817000     -0.774112000      4.258119000
H        2.189782000     -1.701381000      4.744930000
H        1.809204000     -0.560725000      3.446932000
H        2.447769000      0.033710000      4.995232000
C        4.917248000     -1.192182000      4.881605000
H        4.916347000     -0.359236000      5.591400000
H        5.944944000     -1.332536000      4.529416000
H        4.639115000     -2.091036000      5.442453000
C        3.835600000     -2.341628000     -1.180562000
H        3.955050000     -1.257509000     -1.309152000
C        2.456488000     -2.727593000     -1.719929000
H        2.257154000     -3.793774000     -1.554972000
H        2.386299000     -2.538920000     -2.796639000
H        1.651388000     -2.159723000     -1.235235000
C        4.946862000     -3.018430000     -1.980147000
H        4.869416000     -4.110447000     -1.930297000
H        5.940781000     -2.742307000     -1.613040000
H        4.888130000     -2.737063000     -3.036815000
H       -0.970820000     -0.645062000      1.917688000
C       -0.626233000      0.265485000     -1.539792000
C       -0.781898000      1.396716000     -2.311000000
O       -0.591366000     -0.820357000     -2.419033000
C       -0.810130000      1.007241000     -3.681747000
H       -0.809920000      2.407067000     -1.920951000
C       -0.684757000     -0.350405000     -3.701087000
H       -0.892163000      1.649636000     -4.550383000
C       -0.626734000     -1.352811000     -4.785555000
H       -0.537901000     -0.855790000     -5.754970000
H        0.231415000     -2.026024000     -4.666389000
H       -1.519876000     -1.993050000     -4.816788000

159
TS-4b_M06L
Pd      -0.224542000      1.251892000     -0.306960000
Al      -1.447427000     -0.574854000      0.215410000
N       -2.236990000     -2.064315000     -0.702182000
N       -2.289435000     -0.961904000      1.893494000
C       -2.776456000     -3.125782000     -0.086629000
C       -2.903333000     -3.215280000      1.306220000
H       -3.277585000     -4.155528000      1.695153000
C       -2.749098000     -2.177034000      2.231769000
C       -3.331254000     -4.261992000     -0.892793000
H       -4.393453000     -4.090069000     -1.100019000
H       -3.258718000     -5.196644000     -0.332644000
H       -2.828900000     -4.374646000     -1.855188000
C       -3.159575000     -2.440886000      3.649127000
H       -2.323998000     -2.267073000      4.333768000
H       -3.511428000     -3.465513000      3.773829000
H       -3.952354000     -1.754818000      3.963738000
C       -2.362494000     -1.937850000     -2.131494000
C       -3.609230000     -1.572257000     -2.674847000
C       -3.685094000     -1.360472000     -4.053516000
H       -4.637844000     -1.064976000     -4.489645000
C       -2.569402000     -1.500923000     -4.864321000
H       -2.645533000     -1.319033000     -5.933028000
C       -1.352508000     -1.880007000     -4.309564000
H       -0.487511000     -1.996053000     -4.954688000
C       -1.217785000     -2.111376000     -2.939007000
C       -4.858921000     -1.366468000     -1.836439000
H       -4.656366000     -1.693606000     -0.808356000
C       -5.240106000      0.111515000     -1.771974000
H       -4.448446000      0.719558000     -1.325223000
H       -6.154076000      0.249013000     -1.181849000
H       -5.433318000      0.509348000     -2.775268000
C       -6.037144000     -2.187875000     -2.361076000
H       -6.375875000     -1.818682000     -3.335206000
H       -6.888685000     -2.118037000     -1.676101000
H       -5.788233000     -3.246659000     -2.487455000
C        0.103140000     -2.579818000     -2.350761000
H        0.300891000     -1.972299000     -1.451127000
C        1.290490000     -2.383765000     -3.283357000
H        2.216983000     -2.624768000     -2.751836000
H        1.371953000     -1.349456000     -3.629922000
H        1.227314000     -3.044163000     -4.157292000
C        0.045276000     -4.046082000     -1.914198000
H       -0.677999000     -4.220929000     -1.113630000
H        1.024922000     -4.365608000     -1.541938000
H       -0.221081000     -4.692777000     -2.759217000
C       -2.387223000      0.095791000      2.867352000
C       -1.352489000      0.309434000      3.796251000
C       -1.537090000      1.295735000      4.770456000
H       -0.749972000      1.464773000      5.503229000
C       -2.688733000      2.066053000      4.806957000
H       -2.815363000      2.824798000      5.574454000
C       -3.669241000      1.887250000      3.837103000
H       -4.549986000      2.522591000      3.846960000
C       -3.542645000      0.911125000      2.846522000
C       -0.037361000     -0.445306000      3.762963000
H       -0.066663000     -1.142350000      2.915687000
C        1.129471000      0.511363000      3.519774000
H        1.191535000      1.279134000      4.301070000
H        1.028043000      1.011193000      2.549826000
H        2.080997000     -0.032607000      3.514873000
C        0.219323000     -1.247292000      5.038599000
H        0.261249000     -0.592524000      5.916424000
H        1.183757000     -1.764040000      4.972542000
H       -0.548804000     -2.003328000      5.232655000
C       -4.602929000      0.760627000      1.766370000
H       -4.064874000      0.594177000      0.820020000
C       -5.448499000      2.016140000      1.579286000
H       -6.161671000      2.148124000      2.401717000
H       -6.028217000      1.937514000      0.654496000
H       -4.840483000      2.920897000      1.509059000
C       -5.541236000     -0.429784000      1.987004000
H       -5.037754000     -1.397144000      1.923392000
H       -6.329413000     -0.430030000      1.225221000
H       -6.032622000     -0.363099000      2.965376000
Al       1.997703000      0.131894000     -0.149886000
N        2.983194000      1.848923000      0.203043000
N        3.311426000     -0.883046000      0.912490000
C        3.875489000      2.060242000      1.156199000
C        4.402163000      1.010769000      1.944420000
H        5.115040000      1.303750000      2.708369000
C        4.196984000     -0.359366000      1.776998000
C        4.399781000      3.439458000      1.436644000
H        4.066867000      3.786632000      2.420746000
H        4.068005000      4.163062000      0.688961000
H        5.493335000      3.430437000      1.457067000
C        5.005757000     -1.295345000      2.630639000
H        4.346253000     -1.803775000      3.346197000
H        5.777350000     -0.766521000      3.192150000
H        5.478841000     -2.083584000      2.037529000
C        2.317735000      2.889169000     -0.523948000
C        2.556171000      2.979658000     -1.915654000
C        1.733104000      3.810173000     -2.678735000
H        1.897507000      3.880696000     -3.749941000
C        0.689662000      4.524045000     -2.101025000
H        0.031375000      5.129378000     -2.717570000
C        0.491525000      4.458891000     -0.729915000
H       -0.315537000      5.029021000     -0.274483000
C        1.300730000      3.664279000      0.092999000
C        3.705000000      2.214382000     -2.544105000
H        3.732725000      1.227593000     -2.067376000
C        3.531954000      1.976547000     -4.037239000
H        3.580930000      2.906563000     -4.615427000
H        2.574303000      1.491882000     -4.253747000
H        4.329108000      1.326277000     -4.410375000
C        5.041123000      2.897472000     -2.249790000
H        5.871615000      2.329144000     -2.684613000
H        5.223866000      2.977145000     -1.173230000
H        5.072837000      3.909247000     -2.671117000
C        1.107760000      3.757168000      1.597955000
H        1.765344000      3.021746000      2.077586000
C        1.502302000      5.154422000      2.088608000
H        2.504824000      5.448223000      1.765807000
H        1.467138000      5.207007000      3.182143000
H        0.803672000      5.904739000      1.701337000
C       -0.319346000      3.456638000      2.051027000
H       -0.393137000      3.509472000      3.143094000
H       -0.647459000      2.454517000      1.737929000
H       -1.031598000      4.178694000      1.635002000
C        3.527197000     -2.211011000      0.423595000
C        2.839794000     -3.313383000      0.960056000
C        3.045100000     -4.574746000      0.390725000
H        2.512389000     -5.432059000      0.799662000
C        3.913316000     -4.749974000     -0.677158000
H        4.064008000     -5.737789000     -1.104100000
C        4.590582000     -3.651876000     -1.196590000
H        5.275580000     -3.789160000     -2.030816000
C        4.408436000     -2.371064000     -0.672822000
C        1.900302000     -3.180763000      2.139404000
H        1.931223000     -2.134205000      2.473665000
C        0.463400000     -3.503667000      1.737545000
H        0.372539000     -4.530104000      1.360944000
H        0.112691000     -2.835280000      0.938104000
H       -0.219437000     -3.404567000      2.589369000
C        2.331911000     -4.071647000      3.304164000
H        1.670980000     -3.936510000      4.167059000
H        3.356792000     -3.857776000      3.623874000
H        2.292906000     -5.131437000      3.028618000
C        5.186856000     -1.204878000     -1.255563000
H        4.739280000     -0.277669000     -0.877996000
C        5.102219000     -1.153372000     -2.777626000
H        5.552416000     -2.034794000     -3.248187000
H        5.641005000     -0.277458000     -3.156748000
H        4.060406000     -1.079741000     -3.106721000
C        6.644835000     -1.232951000     -0.794502000
H        7.149819000     -2.145475000     -1.133132000
H        6.730489000     -1.192456000      0.296203000
H        7.195014000     -0.377290000     -1.201224000
H        2.391064000     -0.363522000     -1.623434000
C       -2.127813000      1.860296000     -1.027831000
C       -2.960692000      2.896760000     -0.658221000
O       -2.347955000      1.651069000     -2.396560000
C       -3.672813000      3.346506000     -1.806757000
H       -3.013473000      3.305576000      0.344202000
C       -3.261996000      2.555537000     -2.841866000
H       -4.400473000      4.145837000     -1.870826000
C       -3.626088000      2.479721000     -4.272701000
H       -4.340209000      3.265965000     -4.527640000
H       -2.749721000      2.590335000     -4.921615000
H       -4.079038000      1.511621000     -4.524500000

138
TS-4’_M06L
Pd       0.487957000     -0.419299000     -0.020980000
Al      -1.686720000     -0.159733000     -0.753187000
N       -2.612929000      1.362077000     -1.434388000
N       -3.206874000     -1.302585000     -0.793366000
C       -3.748149000      1.292330000     -2.136186000
C       -4.448379000      0.089826000     -2.318566000
H       -5.314083000      0.128256000     -2.969434000
C       -4.234463000     -1.116190000     -1.635886000
C       -4.315053000      2.547118000     -2.722125000
H       -4.655155000      3.216717000     -1.923932000
H       -5.160473000      2.337320000     -3.377876000
H       -3.552950000      3.101122000     -3.279007000
C       -5.217729000     -2.228448000     -1.839403000
H       -4.713220000     -3.111898000     -2.245573000
H       -6.016443000     -1.934551000     -2.521000000
H       -5.659944000     -2.543225000     -0.889131000
C       -2.006051000      2.631012000     -1.131147000
C       -2.410125000      3.312892000      0.033070000
C       -1.697025000      4.453641000      0.407399000
H       -1.983584000      4.979515000      1.316247000
C       -0.630232000      4.918178000     -0.350952000
H       -0.080936000      5.802083000     -0.038258000
C       -0.273831000      4.252977000     -1.516677000
H        0.550453000      4.626951000     -2.121594000
C       -0.946081000      3.100055000     -1.929114000
C       -3.575619000      2.851157000      0.887124000
H       -4.044419000      1.987735000      0.396061000
C       -3.107859000      2.395168000      2.267461000
H       -2.398640000      1.564115000      2.205748000
H       -3.960441000      2.071507000      2.875743000
H       -2.612016000      3.212027000      2.804262000
C       -4.638755000      3.942125000      1.014377000
H       -4.253724000      4.810142000      1.560941000
H       -5.508973000      3.570076000      1.565099000
H       -4.985355000      4.300988000      0.039307000
C       -0.524255000      2.412983000     -3.213094000
H       -1.153194000      1.524197000     -3.349364000
C        0.923939000      1.937845000     -3.138699000
H        1.205117000      1.389081000     -4.044402000
H        1.063297000      1.267921000     -2.282242000
H        1.615559000      2.783439000     -3.033778000
C       -0.729343000      3.327803000     -4.420772000
H       -1.765641000      3.670335000     -4.510560000
H       -0.464840000      2.811631000     -5.349033000
H       -0.097636000      4.220408000     -4.349414000
C       -3.183388000     -2.475723000      0.040475000
C       -2.553730000     -3.647837000     -0.412085000
C       -2.570142000     -4.768641000      0.423763000
H       -2.086424000     -5.683744000      0.087986000
C       -3.179332000     -4.726142000      1.668246000
H       -3.190192000     -5.608934000      2.301492000
C       -3.746880000     -3.539761000      2.121068000
H       -4.178023000     -3.503735000      3.116949000
C       -3.746798000     -2.386781000      1.333438000
C       -1.810622000     -3.718692000     -1.731461000
H       -1.971304000     -2.775963000     -2.270190000
C       -0.306489000     -3.853155000     -1.483651000
H       -0.077188000     -4.802162000     -0.984382000
H        0.069763000     -3.035788000     -0.854433000
H        0.244839000     -3.826078000     -2.430063000
C       -2.310661000     -4.857619000     -2.618373000
H       -2.127645000     -5.833609000     -2.155414000
H       -1.791622000     -4.853231000     -3.581779000
H       -3.385671000     -4.789237000     -2.816385000
C       -4.271082000     -1.067795000      1.880610000
H       -3.553095000     -0.294407000      1.561539000
C       -4.312077000     -1.033369000      3.404471000
H       -5.111173000     -1.670571000      3.801211000
H       -4.512037000     -0.014561000      3.749239000
H       -3.365809000     -1.351129000      3.848647000
C       -5.647984000     -0.676399000      1.337874000
H       -5.649888000     -0.488124000      0.261685000
H       -5.994904000      0.242579000      1.824178000
H       -6.387631000     -1.457927000      1.549457000
H       -0.270648000     -0.680957000     -1.752831000
C       -0.268118000      0.086306000      1.829966000
C       -0.891189000     -0.604843000      2.847200000
O        0.148009000      1.302759000      2.367989000
C       -0.809426000      0.177906000      4.040082000
H       -1.320190000     -1.595365000      2.740491000
C       -0.170811000      1.332348000      3.699573000
H       -1.182338000     -0.072306000      5.025618000
C        0.235842000      2.544287000      4.440365000
H       -0.107516000      2.492431000      5.476024000
H        1.326769000      2.669245000      4.454186000
H       -0.177749000      3.456059000      3.990348000
P        2.900155000     -0.573889000      0.038039000
C        3.593357000     -1.854069000     -1.135554000
C        3.255988000     -1.476925000     -2.582635000
C        5.056953000     -2.284953000     -0.996966000
H        2.981295000     -2.740504000     -0.893145000
C        3.610764000     -2.599228000     -3.551145000
H        3.815242000     -0.571133000     -2.865997000
H        2.189583000     -1.218528000     -2.654282000
C        5.391866000     -3.406321000     -1.978139000
H        5.724581000     -1.432929000     -1.184598000
H        5.262260000     -2.615769000      0.028438000
C        5.072659000     -3.007180000     -3.413545000
H        3.387582000     -2.296005000     -4.580727000
H        2.973111000     -3.470514000     -3.340070000
H        6.445732000     -3.691601000     -1.879447000
H        4.804918000     -4.298967000     -1.715036000
H        5.313717000     -3.824380000     -4.103106000
H        5.712603000     -2.159819000     -3.702983000
C        3.732210000     -0.974087000      1.670194000
C        5.152341000     -0.442013000      1.889563000
C        2.841603000     -0.574288000      2.852634000
H        3.783893000     -2.077706000      1.658193000
C        5.732157000     -0.938170000      3.211550000
H        5.114561000      0.657211000      1.914640000
H        5.814116000     -0.708816000      1.058696000
C        3.423523000     -1.031474000      4.184507000
H        2.722636000      0.519560000      2.857377000
H        1.832572000     -0.973844000      2.717516000
C        4.849028000     -0.534133000      4.385357000
H        6.751994000     -0.556934000      3.342157000
H        5.815001000     -2.035408000      3.177519000
H        2.773501000     -0.698342000      5.002622000
H        3.420285000     -2.131657000      4.218359000
H        5.264505000     -0.907467000      5.328737000
H        4.841133000      0.563517000      4.463639000
C        3.521298000      1.080149000     -0.572872000
C        3.008614000      2.197768000      0.348728000
C        4.991632000      1.294463000     -0.950496000
H        2.954994000      1.175522000     -1.512447000
C        3.253048000      3.576041000     -0.255091000
H        3.518295000      2.131898000      1.323423000
H        1.939160000      2.051383000      0.555246000
C        5.184193000      2.674340000     -1.576508000
H        5.637714000      1.212314000     -0.069171000
H        5.323904000      0.520904000     -1.652604000
C        4.713763000      3.777950000     -0.637075000
H        2.916200000      4.355796000      0.438532000
H        2.628455000      3.680041000     -1.155323000
H        6.235152000      2.820151000     -1.852792000
H        4.607437000      2.727057000     -2.513290000
H        4.862583000      4.763410000     -1.093968000
H        5.333149000      3.762690000      0.272546000

159
TS-5_M06L
Pd      -0.443879000     -0.104638000      0.764859000
Al       1.908473000     -0.266566000      0.121185000
N        2.567807000     -1.622676000     -1.081023000
N        3.193241000      1.067568000     -0.453903000
C        2.638020000     -1.192534000     -2.344724000
C        2.759912000      0.177027000     -2.654153000
H        2.692510000      0.435785000     -3.706521000
C        3.156019000      1.211726000     -1.793599000
C        2.555978000     -2.154230000     -3.491132000
H        2.942458000     -3.141468000     -3.228362000
H        3.090150000     -1.778322000     -4.365664000
H        1.504371000     -2.283166000     -3.775552000
C        3.486924000      2.527071000     -2.439529000
H        4.180657000      2.405250000     -3.275250000
H        3.896836000      3.252916000     -1.736778000
H        2.559847000      2.944416000     -2.851675000
C        2.629497000     -3.020973000     -0.765904000
C        3.874259000     -3.558341000     -0.371436000
C        3.933172000     -4.909952000     -0.028910000
H        4.881704000     -5.343839000      0.273557000
C        2.797839000     -5.711515000     -0.061956000
H        2.863962000     -6.760871000      0.212076000
C        1.583155000     -5.163318000     -0.440297000
H        0.691506000     -5.786595000     -0.463348000
C        1.469267000     -3.815127000     -0.795962000
C        5.127926000     -2.703647000     -0.365689000
H        4.838989000     -1.698867000     -0.017250000
C        6.211990000     -3.241073000      0.562760000
H        5.828474000     -3.460939000      1.564091000
H        7.026693000     -2.517358000      0.660437000
H        6.655173000     -4.163360000      0.171010000
C        5.698624000     -2.551408000     -1.778788000
H        5.902271000     -3.534809000     -2.218310000
H        6.641576000     -1.994443000     -1.759483000
H        5.018304000     -2.018784000     -2.448499000
C        0.110445000     -3.292123000     -1.215164000
H        0.199183000     -2.223482000     -1.459459000
C       -0.900922000     -3.416467000     -0.074784000
H       -1.873441000     -3.002428000     -0.362814000
H       -0.568603000     -2.874861000      0.818564000
H       -1.060752000     -4.467643000      0.196854000
C       -0.387234000     -4.033602000     -2.458712000
H        0.373775000     -4.086400000     -3.243902000
H       -1.270328000     -3.543419000     -2.878171000
H       -0.669455000     -5.064695000     -2.214383000
C        3.969530000      1.961452000      0.346377000
C        3.331042000      2.711014000      1.363020000
C        4.107170000      3.540530000      2.172088000
H        3.622047000      4.116190000      2.954698000
C        5.480035000      3.652827000      1.987963000
H        6.065806000      4.312832000      2.621813000
C        6.095812000      2.909312000      0.994054000
H        7.173416000      2.979857000      0.858699000
C        5.369175000      2.044005000      0.168803000
C        1.833749000      2.638084000      1.538489000
H        1.535392000      1.577957000      1.513560000
C        1.328443000      3.148061000      2.879536000
H        1.412512000      4.239095000      2.962005000
H        1.870226000      2.695140000      3.715660000
H        0.271540000      2.887176000      2.989791000
C        1.091407000      3.316818000      0.389689000
H        1.211535000      4.407095000      0.433533000
H        0.023148000      3.080048000      0.439418000
H        1.438168000      2.979111000     -0.590413000
C        6.150760000      1.200550000     -0.824129000
H        5.456089000      0.545995000     -1.365278000
C        7.148876000      0.305019000     -0.088759000
H        7.878639000      0.902759000      0.468124000
H        7.709143000     -0.320718000     -0.792029000
H        6.648530000     -0.353028000      0.627796000
C        6.894860000      2.060346000     -1.846608000
H        6.231713000      2.754135000     -2.369604000
H        7.388258000      1.432425000     -2.595811000
H        7.672946000      2.659485000     -1.360290000
Al      -2.765995000      0.523897000      0.411777000
N       -4.555065000     -0.329232000      0.512809000
N       -3.570145000      2.038755000     -0.617490000
C       -5.747290000      0.237717000      0.287062000
C       -5.889605000      1.510211000     -0.277995000
H       -6.904813000      1.862319000     -0.423428000
C       -4.867502000      2.320183000     -0.790253000
C       -7.004682000     -0.528146000      0.582542000
H       -7.868486000      0.137714000      0.621153000
H       -6.926639000     -1.076217000      1.525719000
H       -7.194923000     -1.279135000     -0.192697000
C       -5.280311000      3.532824000     -1.577249000
H       -5.063466000      4.457917000     -1.032645000
H       -6.348820000      3.512155000     -1.796593000
H       -4.725367000      3.597721000     -2.518093000
C       -4.521434000     -1.732798000      0.809291000
C       -4.747203000     -2.650305000     -0.240155000
C       -4.665218000     -4.015059000      0.039976000
H       -4.824852000     -4.731979000     -0.762809000
C       -4.366294000     -4.470546000      1.318110000
H       -4.306490000     -5.536931000      1.517969000
C       -4.136457000     -3.555442000      2.335187000
H       -3.900890000     -3.910201000      3.336239000
C       -4.203692000     -2.177834000      2.106707000
C       -4.990839000     -2.199197000     -1.669937000
H       -5.245088000     -1.132448000     -1.669226000
C       -3.706170000     -2.359424000     -2.481279000
H       -3.409443000     -3.414362000     -2.514578000
H       -2.874099000     -1.800024000     -2.033436000
H       -3.836084000     -2.012982000     -3.513125000
C       -6.141248000     -2.945823000     -2.340641000
H       -6.345566000     -2.527554000     -3.331125000
H       -7.064841000     -2.890552000     -1.754949000
H       -5.909130000     -4.006873000     -2.481626000
C       -3.987027000     -1.226706000      3.266000000
H       -3.924417000     -0.208415000      2.861718000
C       -5.173814000     -1.270114000      4.229068000
H       -6.115079000     -1.012294000      3.731619000
H       -5.030271000     -0.568816000      5.057547000
H       -5.293243000     -2.271300000      4.659432000
C       -2.676138000     -1.505503000      3.994268000
H       -2.513787000     -0.760831000      4.781282000
H       -1.828109000     -1.459454000      3.301347000
H       -2.680352000     -2.490539000      4.474633000
C       -2.592846000      2.901935000     -1.215692000
C       -2.317703000      4.159825000     -0.644160000
C       -1.342207000      4.959329000     -1.244800000
H       -1.112660000      5.931110000     -0.813310000
C       -0.637209000      4.520385000     -2.357240000
H        0.127477000      5.152727000     -2.801831000
C       -0.897732000      3.262766000     -2.888888000
H       -0.333490000      2.916044000     -3.751343000
C       -1.875078000      2.432405000     -2.337384000
C       -2.983885000      4.617891000      0.640652000
H       -3.901359000      4.035209000      0.781452000
C       -2.080733000      4.315495000      1.836466000
H       -1.136652000      4.868152000      1.761463000
H       -1.830717000      3.248236000      1.887850000
H       -2.564287000      4.599144000      2.777496000
C       -3.375233000      6.092567000      0.617000000
H       -3.949881000      6.351392000      1.511504000
H       -3.982764000      6.343095000     -0.259466000
H       -2.496765000      6.746355000      0.602303000
C       -2.196768000      1.088012000     -2.961775000
H       -2.453661000      0.404467000     -2.139286000
C       -1.022541000      0.449350000     -3.690940000
H       -0.755782000      0.993285000     -4.605159000
H       -1.284680000     -0.571764000     -3.992298000
H       -0.139135000      0.395701000     -3.044066000
C       -3.422251000      1.185358000     -3.871493000
H       -3.257861000      1.914750000     -4.673551000
H       -4.317966000      1.488880000     -3.319903000
H       -3.636846000      0.218659000     -4.340150000
H        0.402020000      0.255764000     -0.777578000
C        0.694612000     -0.604502000      2.423296000
C        1.020292000     -0.341827000      3.715022000
O        2.373446000     -0.767337000      1.872472000
C        2.412601000     -0.283512000      4.047006000
H        0.219822000     -0.177829000      4.429980000
C        3.171121000     -0.511521000      2.946128000
H        2.818132000     -0.100703000      5.034436000
C        4.638521000     -0.576511000      2.778339000
H        5.138155000     -0.389810000      3.731167000
H        4.957106000     -1.559708000      2.410397000
H        4.996294000      0.171494000      2.059480000

138
TS-5’-1_M06L
Pd       0.905553000      0.138392000     -0.162292000
Al      -1.460366000      0.001848000      0.225644000
N       -2.709391000     -1.265813000      0.941420000
N       -2.329482000      1.529744000      1.039072000
C       -2.939108000     -1.125744000      2.262595000
C       -2.869714000      0.113323000      2.905125000
H       -3.077116000      0.116145000      3.969925000
C       -2.737030000      1.382639000      2.299058000
C       -3.247832000     -2.340275000      3.087758000
H       -4.008037000     -2.974662000      2.626320000
H       -3.572835000     -2.071981000      4.094063000
H       -2.340942000     -2.951618000      3.169149000
C       -3.080328000      2.571998000      3.145360000
H       -3.971190000      2.372847000      3.745554000
H       -3.243565000      3.470345000      2.546928000
H       -2.261985000      2.779845000      3.843484000
C       -3.167552000     -2.449401000      0.279077000
C       -4.534315000     -2.536324000     -0.078372000
C       -4.976487000     -3.701787000     -0.708165000
H       -6.023356000     -3.791862000     -0.985878000
C       -4.100356000     -4.738485000     -1.010651000
H       -4.466092000     -5.632681000     -1.507937000
C       -2.756464000     -4.616498000     -0.690649000
H       -2.064913000     -5.417986000     -0.943253000
C       -2.265556000     -3.482110000     -0.037055000
C       -5.500874000     -1.385719000      0.162410000
H       -4.910650000     -0.459877000      0.091879000
C       -6.616234000     -1.325371000     -0.881929000
H       -6.246933000     -1.439562000     -1.905113000
H       -7.143898000     -0.367955000     -0.815204000
H       -7.364529000     -2.108117000     -0.714175000
C       -6.148405000     -1.401069000      1.551201000
H       -6.621872000     -2.370075000      1.748729000
H       -6.928964000     -0.634661000      1.609892000
H       -5.439421000     -1.196970000      2.355541000
C       -0.787200000     -3.396537000      0.284886000
H       -0.611289000     -2.498497000      0.891216000
C        0.040042000     -3.251259000     -0.993396000
H        1.098554000     -3.104237000     -0.747655000
H       -0.274982000     -2.387402000     -1.588580000
H       -0.042578000     -4.149402000     -1.618806000
C       -0.303468000     -4.593117000      1.101686000
H       -0.881519000     -4.722858000      2.022308000
H        0.748402000     -4.463886000      1.378460000
H       -0.378252000     -5.527288000      0.533337000
C       -2.214627000      2.813522000      0.408596000
C       -1.142164000      3.675012000      0.710280000
C       -1.020598000      4.853201000     -0.033909000
H       -0.194861000      5.527217000      0.185531000
C       -1.916719000      5.171378000     -1.042165000
H       -1.794715000      6.088088000     -1.612406000
C       -2.975676000      4.313952000     -1.318969000
H       -3.678523000      4.569061000     -2.106563000
C       -3.145284000      3.128310000     -0.605460000
C       -0.123539000      3.402925000      1.801429000
H       -0.361866000      2.440467000      2.272836000
C        1.290458000      3.283216000      1.235407000
H        1.601446000      4.208238000      0.734239000
H        1.352495000      2.459963000      0.510688000
H        2.008276000      3.082242000      2.038972000
C       -0.160730000      4.498434000      2.869974000
H        0.185238000      5.453814000      2.459523000
H        0.499959000      4.246858000      3.706023000
H       -1.165856000      4.665140000      3.268699000
C       -4.322255000      2.211352000     -0.870455000
H       -3.941757000      1.181481000     -0.814256000
C       -4.948585000      2.396326000     -2.245919000
H       -5.446020000      3.368228000     -2.338307000
H       -5.712802000      1.630949000     -2.418650000
H       -4.201776000      2.316768000     -3.042447000
C       -5.390171000      2.353961000      0.217084000
H       -5.009095000      2.089918000      1.208283000
H       -6.244381000      1.698781000      0.009418000
H       -5.763060000      3.383492000      0.262125000
H        0.034425000     -0.278185000      1.360031000
C       -0.088498000      0.590837000     -1.875892000
C       -0.359363000      1.012346000     -3.134296000
O       -1.722624000     -0.155537000     -1.633025000
C       -1.639080000      0.687472000     -3.694642000
H        0.420017000      1.537168000     -3.679713000
C       -2.392851000     -0.001793000     -2.800902000
H       -1.951365000      0.906252000     -4.708544000
C       -3.695875000     -0.683387000     -2.955990000
H       -4.135737000     -0.460800000     -3.931118000
H       -3.584035000     -1.771637000     -2.862375000
H       -4.407499000     -0.376570000     -2.182507000
P        3.243902000     -0.102995000      0.087304000
C        4.270389000      1.341572000     -0.522780000
C        5.727921000      1.085819000     -0.920663000
C        3.560335000      2.093584000     -1.657140000
H        4.275700000      2.016114000      0.353254000
C        6.449659000      2.395056000     -1.229671000
H        5.741833000      0.452132000     -1.820382000
H        6.264548000      0.529671000     -0.145459000
C        4.273583000      3.400277000     -1.984379000
H        3.534057000      1.449205000     -2.550279000
H        2.510950000      2.271383000     -1.395105000
C        5.740041000      3.172025000     -2.331529000
H        7.492251000      2.197556000     -1.505791000
H        6.483540000      3.006742000     -0.315075000
H        3.759899000      3.918568000     -2.802526000
H        4.208431000      4.066327000     -1.110081000
H        6.247912000      4.124873000     -2.520861000
H        5.801614000      2.598191000     -3.268189000
C        3.785298000     -0.303507000      1.868374000
C        3.276676000     -1.641648000      2.416724000
C        5.244228000     -0.053683000      2.261143000
H        3.187147000      0.479543000      2.365489000
C        3.478850000     -1.740607000      3.924131000
H        3.815779000     -2.469542000      1.930509000
H        2.215585000     -1.759997000      2.154436000
C        5.426900000     -0.162896000      3.773757000
H        5.905829000     -0.778044000      1.766555000
H        5.565705000      0.938486000      1.920343000
C        4.936870000     -1.505771000      4.301500000
H        3.136122000     -2.715558000      4.290224000
H        2.850555000     -0.985702000      4.419416000
H        6.477924000     -0.001183000      4.040584000
H        4.857502000      0.642765000      4.260949000
H        5.070729000     -1.564070000      5.387881000
H        5.554490000     -2.308766000      3.871071000
C        3.801325000     -1.660052000     -0.786217000
C        3.481279000     -1.569840000     -2.284357000
C        5.208093000     -2.226459000     -0.565044000
H        3.098434000     -2.398833000     -0.361937000
C        3.655128000     -2.918908000     -2.973312000
H        4.155917000     -0.835096000     -2.752524000
H        2.461402000     -1.186162000     -2.422035000
C        5.352738000     -3.585253000     -1.247599000
H        5.962709000     -1.541707000     -0.970984000
H        5.423334000     -2.325391000      0.504585000
C        5.046325000     -3.494110000     -2.737195000
H        3.451200000     -2.824901000     -4.046194000
H        2.903135000     -3.618175000     -2.577471000
H        6.359912000     -3.985734000     -1.082432000
H        4.656333000     -4.296912000     -0.778121000
H        5.145018000     -4.477118000     -3.212198000
H        5.792666000     -2.843131000     -3.217200000

138
TS-5’-2_M06L
Pd      -0.844183000      0.240431000     -0.688531000
Al       1.654997000      0.016370000     -0.509777000
N        2.211120000      1.328898000      0.797828000
N        1.856572000     -1.506835000      0.665737000
C        1.871452000      1.161436000      2.077574000
C        1.514280000     -0.091717000      2.601345000
H        1.247940000     -0.108441000      3.652800000
C        1.626140000     -1.345487000      1.979271000
C        1.839829000      2.338958000      3.004664000
H        2.656721000      3.039423000      2.814881000
H        1.865105000      2.030879000      4.051122000
H        0.905186000      2.890424000      2.836845000
C        1.522465000     -2.553034000      2.863144000
H        1.442594000     -2.267228000      3.912549000
H        2.394684000     -3.203113000      2.738415000
H        0.653244000     -3.161843000      2.600869000
C        2.874951000      2.527947000      0.373176000
C        4.285628000      2.530049000      0.371915000
C        4.945729000      3.676222000     -0.072722000
H        6.032901000      3.697862000     -0.071982000
C        4.238165000      4.786989000     -0.518821000
H        4.769832000      5.668951000     -0.865759000
C        2.851276000      4.761589000     -0.521935000
H        2.294802000      5.627124000     -0.876914000
C        2.143784000      3.639789000     -0.078422000
C        5.065463000      1.337864000      0.888029000
H        4.414222000      0.461162000      0.794138000
C        6.330383000      1.057031000      0.086779000
H        6.108894000      0.922454000     -0.976309000
H        6.812819000      0.143005000      0.450721000
H        7.069219000      1.860617000      0.180801000
C        5.397404000      1.504299000      2.372167000
H        5.994560000      2.408134000      2.541451000
H        5.973077000      0.648596000      2.742164000
H        4.494378000      1.582617000      2.985962000
C        0.631018000      3.651357000     -0.117997000
H        0.265827000      2.731423000      0.356369000
C        0.129797000      3.640038000     -1.561669000
H       -0.965968000      3.611328000     -1.589508000
H        0.495191000      2.764337000     -2.109932000
H        0.456381000      4.538585000     -2.099494000
C        0.046337000      4.837021000      0.646706000
H        0.424851000      4.890849000      1.673009000
H       -1.046199000      4.760721000      0.694752000
H        0.283494000      5.790872000      0.161359000
C        2.070175000     -2.839207000      0.161770000
C        0.986990000     -3.713378000     -0.068731000
C        1.265815000     -5.011706000     -0.507696000
H        0.436023000     -5.692325000     -0.688479000
C        2.564352000     -5.439744000     -0.730426000
H        2.757342000     -6.454599000     -1.067270000
C        3.617406000     -4.553656000     -0.542515000
H        4.632675000     -4.882729000     -0.743451000
C        3.397378000     -3.246090000     -0.105465000
C       -0.469687000     -3.307592000      0.062164000
H       -0.512046000     -2.270177000      0.428412000
C       -1.142371000     -3.338733000     -1.312422000
H       -1.196271000     -4.365365000     -1.694963000
H       -0.608188000     -2.719304000     -2.036907000
H       -2.167045000     -2.954553000     -1.243300000
C       -1.263188000     -4.203792000      1.015185000
H       -1.237811000     -5.249655000      0.689285000
H       -2.317259000     -3.900498000      1.030347000
H       -0.899756000     -4.176738000      2.047788000
C        4.564457000     -2.297155000      0.092655000
H        4.229430000     -1.305493000     -0.234889000
C        5.777038000     -2.657606000     -0.758517000
H        6.275758000     -3.567300000     -0.404673000
H        6.517485000     -1.852644000     -0.717625000
H        5.504343000     -2.812013000     -1.807312000
C        4.969532000     -2.190802000      1.564286000
H        4.181383000     -1.748106000      2.181814000
H        5.858102000     -1.557768000      1.672727000
H        5.214369000     -3.177109000      1.976590000
H       -0.751534000      0.837851000      0.833108000
C        0.127084000     -0.224710000     -2.276535000
C        0.783885000     -0.355607000     -3.440803000
O        3.020269000      0.152086000     -1.628957000
C        2.157675000     -0.140908000     -3.820102000
H        0.128119000     -0.688810000     -4.255616000
C        3.173269000      0.099696000     -2.948466000
H        2.402466000     -0.192862000     -4.876382000
C        4.578642000      0.331233000     -3.393734000
H        4.683305000      0.252438000     -4.477601000
H        4.913756000      1.328482000     -3.082156000
H        5.257999000     -0.388518000     -2.921061000
P       -3.031749000      0.063910000      0.040085000
C       -4.177088000     -0.900248000     -1.083331000
C       -5.680487000     -0.619574000     -0.979881000
C       -3.736131000     -0.829871000     -2.550720000
H       -4.010403000     -1.940983000     -0.751689000
C       -6.475221000     -1.612357000     -1.824723000
H       -5.877989000      0.398260000     -1.347461000
H       -6.024468000     -0.644716000      0.059455000
C       -4.532050000     -1.809112000     -3.405487000
H       -3.886630000      0.195426000     -2.922474000
H       -2.658967000     -1.019389000     -2.627444000
C       -6.033440000     -1.578747000     -3.282268000
H       -7.548039000     -1.404290000     -1.739123000
H       -6.324106000     -2.624544000     -1.419541000
H       -4.215389000     -1.738381000     -4.452065000
H       -4.295104000     -2.834428000     -3.082088000
H       -6.589572000     -2.317857000     -3.869905000
H       -6.282784000     -0.595487000     -3.707957000
C       -3.106103000     -0.844910000      1.671346000
C       -2.571362000     -0.007873000      2.839547000
C       -4.431538000     -1.513312000      2.056046000
H       -2.373435000     -1.653798000      1.506982000
C       -2.399014000     -0.868821000      4.085339000
H       -3.274900000      0.809089000      3.060634000
H       -1.619903000      0.458122000      2.559123000
C       -4.265517000     -2.357845000      3.318332000
H       -5.199930000     -0.745624000      2.230016000
H       -4.804368000     -2.145536000      1.241225000
C       -3.707212000     -1.543157000      4.477923000
H       -2.009075000     -0.263126000      4.911766000
H       -1.638221000     -1.638739000      3.880177000
H       -5.223485000     -2.815525000      3.590282000
H       -3.577789000     -3.188625000      3.100261000
H       -3.570324000     -2.177677000      5.360834000
H       -4.437585000     -0.771069000      4.762604000
C       -3.710852000      1.772275000      0.310186000
C       -3.734750000      2.536145000     -1.020622000
C       -5.027305000      1.972158000      1.067842000
H       -2.909181000      2.221364000      0.921953000
C       -4.008685000      4.018679000     -0.799184000
H       -4.521214000      2.113622000     -1.665398000
H       -2.786208000      2.385706000     -1.554155000
C       -5.273001000      3.461251000      1.304511000
H       -5.864484000      1.561546000      0.490700000
H       -5.016655000      1.434200000      2.022931000
C       -5.293822000      4.235777000     -0.008811000
H       -4.049783000      4.543877000     -1.760223000
H       -3.163478000      4.456600000     -0.247053000
H       -6.210797000      3.606348000      1.852786000
H       -4.473357000      3.858059000      1.947978000
H       -5.456110000      5.303304000      0.177245000
H       -6.148826000      3.894595000     -0.611495000

159
TS-6_M06L
Pd       0.684661000      0.430550000     -0.554844000
Al      -2.583305000      0.377584000     -0.559975000
N       -3.077963000     -1.314697000      0.189043000
N       -2.712643000      1.348340000      1.088853000
C       -2.853464000     -1.629997000      1.465865000
C       -2.511097000     -0.662158000      2.422680000
H       -2.316671000     -1.027965000      3.424768000
C       -2.534001000      0.731579000      2.270601000
C       -2.958984000     -3.054614000      1.916133000
H       -3.761248000     -3.589546000      1.401742000
H       -3.109266000     -3.125586000      2.995065000
H       -2.021910000     -3.570404000      1.674110000
C       -2.383913000      1.558328000      3.512535000
H       -2.362509000      0.930512000      4.404223000
H       -3.199618000      2.282567000      3.604240000
H       -1.458095000      2.141526000      3.479500000
C       -3.760709000     -2.218939000     -0.692851000
C       -5.165670000     -2.105493000     -0.773344000
C       -5.845815000     -2.923841000     -1.675591000
H       -6.929691000     -2.857485000     -1.739371000
C       -5.162502000     -3.818739000     -2.490261000
H       -5.707747000     -4.444846000     -3.191353000
C       -3.781433000     -3.908810000     -2.402521000
H       -3.245507000     -4.610985000     -3.038111000
C       -3.052063000     -3.116870000     -1.509107000
C       -5.940168000     -1.165189000      0.129710000
H       -5.230027000     -0.447834000      0.557758000
C       -6.992826000     -0.358575000     -0.621052000
H       -6.528134000      0.263896000     -1.391800000
H       -7.527505000      0.299833000      0.072913000
H       -7.745395000     -0.996969000     -1.096547000
C       -6.566770000     -1.932433000      1.295141000
H       -7.276252000     -2.685970000      0.933526000
H       -7.110565000     -1.254491000      1.962280000
H       -5.811077000     -2.451876000      1.893804000
C       -1.548920000     -3.292465000     -1.435919000
H       -1.140513000     -2.564550000     -0.719746000
C       -0.887446000     -3.027718000     -2.787404000
H        0.200826000     -3.120525000     -2.706060000
H       -1.109359000     -2.019331000     -3.147176000
H       -1.226462000     -3.747958000     -3.541639000
C       -1.206858000     -4.702086000     -0.949174000
H       -1.682402000     -4.939195000      0.008567000
H       -0.126142000     -4.816970000     -0.821887000
H       -1.538489000     -5.456667000     -1.672241000
C       -2.841917000      2.783498000      1.079843000
C       -1.697688000      3.602875000      1.130630000
C       -1.871922000      4.988974000      1.184417000
H       -0.990985000      5.626676000      1.227842000
C       -3.136446000      5.555550000      1.171446000
H       -3.254483000      6.634570000      1.221554000
C       -4.253832000      4.736096000      1.064779000
H       -5.240338000      5.187546000      1.018127000
C       -4.135490000      3.345814000      1.005328000
C       -0.285936000      3.059718000      1.063329000
H       -0.335276000      1.957622000      1.101669000
C        0.359523000      3.465698000     -0.267169000
H        0.506175000      4.552583000     -0.306688000
H       -0.258161000      3.172000000     -1.121246000
H        1.346090000      2.994007000     -0.387782000
C        0.590222000      3.513065000      2.230067000
H        0.856158000      4.573450000      2.142409000
H        1.522472000      2.936279000      2.242058000
H        0.103777000      3.377505000      3.201634000
C       -5.368066000      2.471815000      0.859367000
H       -5.098773000      1.652782000      0.180588000
C       -6.538702000      3.206778000      0.216013000
H       -6.964499000      3.967955000      0.879933000
H       -7.342474000      2.503027000     -0.018087000
H       -6.242675000      3.699422000     -0.715062000
C       -5.803524000      1.853867000      2.189504000
H       -5.055488000      1.165286000      2.595482000
H       -6.730927000      1.283396000      2.059630000
H       -5.996338000      2.629941000      2.940096000
Al       2.891608000      0.127812000      0.473472000
N        4.647886000      0.578406000     -0.299948000
N        3.692817000     -1.344059000      1.479984000
C        5.849957000      0.133658000      0.077593000
C        6.009017000     -0.827316000      1.088324000
H        7.027660000     -1.086557000      1.354414000
C        4.994704000     -1.567147000      1.706696000
C        7.086473000      0.658542000     -0.592666000
H        7.300219000      1.683638000     -0.269600000
H        6.958993000      0.701004000     -1.678205000
H        7.956275000      0.043222000     -0.358341000
C        5.397175000     -2.683957000      2.622868000
H        4.792775000     -2.681931000      3.534971000
H        6.452967000     -2.618282000      2.889527000
H        5.227797000     -3.656159000      2.146705000
C        4.517290000      1.487378000     -1.403413000
C        4.005822000      0.981359000     -2.619146000
C        3.765523000      1.883906000     -3.656360000
H        3.367322000      1.517027000     -4.597872000
C        4.009946000      3.243177000     -3.499906000
H        3.807469000      3.929364000     -4.317432000
C        4.502692000      3.722424000     -2.294353000
H        4.676612000      4.789023000     -2.169904000
C        4.762727000      2.861231000     -1.225190000
C        3.758419000     -0.504019000     -2.807262000
H        3.399178000     -0.902163000     -1.846892000
C        2.673000000     -0.817730000     -3.826993000
H        2.975774000     -0.557561000     -4.847627000
H        1.744302000     -0.288213000     -3.589188000
H        2.454055000     -1.890658000     -3.820931000
C        5.055883000     -1.242669000     -3.138405000
H        4.865136000     -2.310541000     -3.292600000
H        5.794429000     -1.154200000     -2.334942000
H        5.508927000     -0.849649000     -4.056054000
C        5.212130000      3.434453000      0.104915000
H        5.574842000      2.610845000      0.731165000
C        6.349776000      4.441200000     -0.040872000
H        7.198355000      4.022974000     -0.592627000
H        6.709613000      4.762023000      0.941602000
H        6.027450000      5.341715000     -0.574039000
C        4.020459000      4.052775000      0.833442000
H        4.308475000      4.440890000      1.816551000
H        3.226795000      3.311577000      0.976972000
H        3.590925000      4.878981000      0.254634000
C        2.719616000     -2.301244000      1.921454000
C        1.850596000     -1.979456000      2.981706000
C        0.829028000     -2.879765000      3.297789000
H        0.150173000     -2.641584000      4.115524000
C        0.670225000     -4.066146000      2.594331000
H       -0.126213000     -4.757730000      2.858822000
C        1.537764000     -4.368580000      1.551420000
H        1.405025000     -5.293162000      0.993046000
C        2.566371000     -3.498059000      1.189439000
C        2.004975000     -0.715390000      3.804335000
H        2.816318000     -0.120990000      3.364357000
C        0.741121000      0.140170000      3.777621000
H       -0.102522000     -0.380273000      4.246213000
H        0.449834000      0.383736000      2.747425000
H        0.896323000      1.075995000      4.326409000
C        2.403689000     -1.046507000      5.242651000
H        2.549711000     -0.133359000      5.828533000
H        3.330917000     -1.626702000      5.286295000
H        1.624982000     -1.636809000      5.739064000
C        3.421260000     -3.822858000     -0.022384000
H        4.258503000     -3.115155000     -0.064654000
C        2.603496000     -3.633483000     -1.300185000
H        1.815979000     -4.392969000     -1.369412000
H        3.232811000     -3.730955000     -2.192484000
H        2.111758000     -2.652578000     -1.325275000
C        4.008495000     -5.231290000      0.031937000
H        3.224142000     -5.994989000     -0.006583000
H        4.586674000     -5.405459000      0.945559000
H        4.669899000     -5.405678000     -0.822348000
H        0.559120000     -0.856904000     -1.435864000
C       -1.001798000      0.456785000     -1.653281000
C       -1.205019000      0.649550000     -2.988906000
O       -3.881804000      0.857736000     -1.684748000
C       -2.473343000      0.948615000     -3.618344000
H       -0.368654000      0.572315000     -3.697105000
C       -3.689304000      1.019969000     -2.998306000
H       -2.472417000      1.103559000     -4.694412000
C       -4.957595000      1.253541000     -3.749640000
H       -4.778981000      1.450467000     -4.808666000
H       -5.611813000      0.376031000     -3.665676000
H       -5.511947000      2.097290000     -3.321372000

138
TS-6’_M06L
Pd       1.073172000      0.056988000     -1.236163000
Al      -2.004619000     -0.040694000     -0.729263000
N       -1.818230000     -1.376040000      0.643745000
N       -2.027714000      1.444257000      0.473819000
C       -1.143123000     -1.100474000      1.761216000
C       -0.721499000      0.203716000      2.082458000
H       -0.099564000      0.300693000      2.966292000
C       -1.206154000      1.405091000      1.534354000
C       -0.852457000     -2.203396000      2.731307000
H       -1.763249000     -2.769525000      2.949322000
H       -0.442824000     -1.819570000      3.665448000
H       -0.142287000     -2.922968000      2.308059000
C       -0.831007000      2.681923000      2.224231000
H       -0.147586000      2.497361000      3.054752000
H       -1.718966000      3.199692000      2.602731000
H       -0.352905000      3.372392000      1.520992000
C       -2.289507000     -2.711479000      0.400263000
C       -3.612464000     -3.040194000      0.756500000
C       -4.082903000     -4.321279000      0.461719000
H       -5.104172000     -4.582261000      0.732762000
C       -3.273999000     -5.259667000     -0.164131000
H       -3.657263000     -6.251298000     -0.388117000
C       -1.970790000     -4.922201000     -0.500162000
H       -1.334110000     -5.655731000     -0.990713000
C       -1.450663000     -3.653094000     -0.229702000
C       -4.529731000     -2.065798000      1.467477000
H       -3.973277000     -1.134570000      1.631832000
C       -5.754995000     -1.736766000      0.616598000
H       -5.465223000     -1.235926000     -0.311523000
H       -6.439702000     -1.080363000      1.163693000
H       -6.311841000     -2.645147000      0.359245000
C       -4.950218000     -2.599761000      2.836868000
H       -5.533468000     -3.522701000      2.742876000
H       -5.576678000     -1.870508000      3.361548000
H       -4.088298000     -2.821426000      3.474963000
C       -0.017871000     -3.362002000     -0.634668000
H        0.230256000     -2.328917000     -0.336463000
C        0.152942000     -3.451456000     -2.150406000
H        1.172049000     -3.168330000     -2.437981000
H       -0.535307000     -2.781186000     -2.670911000
H       -0.024816000     -4.475325000     -2.500492000
C        0.966423000     -4.306480000      0.056652000
H        0.887497000     -4.276611000      1.149158000
H        1.997697000     -4.049290000     -0.210106000
H        0.797606000     -5.344220000     -0.252166000
C       -2.696751000      2.681321000      0.161031000
C       -2.063117000      3.669452000     -0.613946000
C       -2.737249000      4.875505000     -0.829472000
H       -2.253583000      5.646638000     -1.425718000
C       -4.005447000      5.093788000     -0.315619000
H       -4.511533000      6.039821000     -0.487892000
C       -4.643599000      4.081460000      0.391695000
H       -5.655306000      4.242130000      0.751764000
C       -4.016232000      2.857830000      0.632938000
C       -0.732548000      3.442545000     -1.296012000
H       -0.304622000      2.493573000     -0.942109000
C       -0.950087000      3.311419000     -2.804217000
H       -1.286123000      4.265804000     -3.228321000
H       -1.699255000      2.550821000     -3.039997000
H       -0.019781000      3.019103000     -3.302805000
C        0.284441000      4.544284000     -1.016810000
H       -0.034574000      5.507476000     -1.431707000
H        1.242443000      4.289355000     -1.483900000
H        0.464416000      4.693791000      0.054009000
C       -4.743239000      1.740553000      1.359298000
H       -4.454155000      0.804008000      0.861250000
C       -6.259511000      1.855922000      1.257554000
H       -6.642175000      2.725739000      1.802941000
H       -6.734559000      0.975552000      1.700089000
H       -6.593425000      1.933225000      0.218431000
C       -4.333870000      1.628909000      2.829421000
H       -3.275206000      1.384967000      2.954022000
H       -4.908707000      0.839838000      3.327667000
H       -4.531789000      2.567293000      3.361059000
H        1.111133000      1.024279000     -2.477383000
C       -0.690095000     -0.041334000     -2.154058000
C       -1.190916000     -0.207504000     -3.411227000
O       -3.549938000     -0.287316000     -1.560974000
C       -2.573181000     -0.485912000     -3.741631000
H       -0.533239000     -0.134007000     -4.284889000
C       -3.634539000     -0.510153000     -2.881139000
H       -2.804532000     -0.672744000     -4.787332000
C       -5.028666000     -0.787255000     -3.334599000
H       -5.091278000     -0.909502000     -4.417633000
H       -5.411293000     -1.699158000     -2.859450000
H       -5.699289000      0.024980000     -3.030761000
P        3.150795000      0.244096000     -0.114331000
C        4.460841000     -0.712916000     -1.047003000
C        5.738882000     -1.132594000     -0.314517000
C        3.830587000     -1.928718000     -1.740358000
H        4.746032000     -0.004425000     -1.844657000
C        6.722956000     -1.807342000     -1.267056000
H        5.478170000     -1.843089000      0.484448000
H        6.214265000     -0.277452000      0.177149000
C        4.812663000     -2.625899000     -2.673300000
H        3.487671000     -2.640219000     -0.971610000
H        2.929636000     -1.610919000     -2.281924000
C        6.095280000     -3.016160000     -1.949466000
H        7.631693000     -2.095600000     -0.726144000
H        7.036411000     -1.079741000     -2.030840000
H        4.339061000     -3.504313000     -3.127327000
H        5.058622000     -1.946462000     -3.502582000
H        6.806036000     -3.480360000     -2.642395000
H        5.864271000     -3.776765000     -1.188628000
C        3.761690000      2.008340000     -0.140835000
C        2.935735000      2.852705000      0.837563000
C        5.268097000      2.254182000      0.004986000
H        3.478956000      2.335893000     -1.154955000
C        3.314339000      4.328545000      0.784751000
H        3.086060000      2.489495000      1.865680000
H        1.867142000      2.711834000      0.614648000
C        5.597764000      3.743466000     -0.052301000
H        5.636244000      1.846780000      0.955229000
H        5.811514000      1.722208000     -0.785652000
C        4.810508000      4.525262000      0.991579000
H        2.736070000      4.890000000      1.528975000
H        3.035244000      4.741105000     -0.194715000
H        6.675626000      3.893078000      0.077817000
H        5.350174000      4.130934000     -1.051469000
H        5.067943000      5.589497000      0.952154000
H        5.092162000      4.175411000      1.996632000
C        3.177884000     -0.266044000      1.687436000
C        2.768548000     -1.739325000      1.802691000
C        4.395136000      0.047932000      2.566113000
H        2.330732000      0.318385000      2.089090000
C        2.583914000     -2.168060000      3.253203000
H        3.534263000     -2.377903000      1.335175000
H        1.844971000     -1.904678000      1.227091000
C        4.174236000     -0.400209000      4.008954000
H        5.288624000     -0.451517000      2.173524000
H        4.609280000      1.121858000      2.547044000
C        3.826804000     -1.880478000      4.083585000
H        2.308620000     -3.229013000      3.304151000
H        1.740642000     -1.608034000      3.683404000
H        5.062678000     -0.175600000      4.610021000
H        3.349870000      0.183807000      4.446367000
H        3.677398000     -2.192559000      5.123206000
H        4.670631000     -2.472950000      3.699468000

159
TS-7_M06L
Pd      -0.388782000      0.067498000     -1.024823000
Al       1.887829000     -0.075493000     -0.154339000
N        2.988455000      1.563707000      0.082403000
N        2.860168000     -1.026068000      1.257504000
C        3.302433000      1.923190000      1.327501000
C        3.129739000      1.064966000      2.432771000
H        3.271448000      1.509540000      3.411969000
C        3.040175000     -0.332213000      2.397624000
C        3.936568000      3.255486000      1.601420000
H        3.559707000      4.042506000      0.944195000
H        5.018002000      3.193007000      1.430396000
H        3.787137000      3.546601000      2.642981000
C        3.163145000     -1.069154000      3.699704000
H        3.219752000     -0.374392000      4.539397000
H        4.047200000     -1.714584000      3.719103000
H        2.300517000     -1.729513000      3.844607000
C        3.382700000      2.440687000     -0.985356000
C        4.712392000      2.414309000     -1.446864000
C        5.082463000      3.297720000     -2.464729000
H        6.105153000      3.275270000     -2.836059000
C        4.171491000      4.189351000     -3.011224000
H        4.479279000      4.874402000     -3.796565000
C        2.857223000      4.187255000     -2.560688000
H        2.136993000      4.871396000     -3.002071000
C        2.432614000      3.316136000     -1.554128000
C        5.734663000      1.422044000     -0.931092000
H        5.313300000      0.916549000     -0.052573000
C        6.000088000      0.360294000     -1.999312000
H        5.080737000     -0.172075000     -2.262791000
H        6.739063000     -0.369946000     -1.652721000
H        6.394943000      0.822361000     -2.911595000
C        7.039653000      2.090968000     -0.504740000
H        7.550941000      2.555384000     -1.355141000
H        7.729302000      1.354487000     -0.079001000
H        6.879440000      2.873193000      0.244631000
C        0.984333000      3.314793000     -1.110969000
H        0.744705000      2.305562000     -0.740392000
C        0.022651000      3.596509000     -2.263280000
H       -0.991857000      3.305572000     -1.978585000
H        0.281583000      3.025565000     -3.162068000
H       -0.000523000      4.659004000     -2.537562000
C        0.722351000      4.265786000      0.053422000
H        1.297779000      3.990527000      0.943289000
H       -0.335073000      4.229785000      0.339008000
H        0.972864000      5.301797000     -0.208727000
C        3.071703000     -2.444834000      1.329883000
C        1.999752000     -3.321734000      1.578081000
C        2.272552000     -4.688004000      1.705072000
H        1.447427000     -5.372353000      1.891277000
C        3.565098000     -5.177253000      1.603825000
H        3.760591000     -6.239512000      1.723281000
C        4.608729000     -4.304550000      1.315965000
H        5.612132000     -4.701031000      1.191527000
C        4.385716000     -2.936255000      1.149278000
C        0.564023000     -2.851546000      1.650442000
H        0.556427000     -1.753125000      1.700718000
C       -0.165740000     -3.242995000      0.363780000
H       -0.338529000     -4.327948000      0.323465000
H        0.406474000     -2.952081000     -0.523814000
H       -1.129113000     -2.729144000      0.283972000
C       -0.165140000     -3.382599000      2.882846000
H       -0.345360000     -4.462435000      2.817866000
H       -1.142518000     -2.898909000      2.989318000
H        0.400196000     -3.203463000      3.804956000
C        5.512299000     -2.020787000      0.698174000
H        5.052800000     -1.278956000      0.027347000
C        6.582070000     -2.766216000     -0.094872000
H        7.159349000     -3.446808000      0.540733000
H        7.297946000     -2.058503000     -0.523450000
H        6.154367000     -3.353954000     -0.913112000
C        6.180096000     -1.253799000      1.842066000
H        5.506651000     -0.541419000      2.325179000
H        7.036534000     -0.683063000      1.465169000
H        6.556835000     -1.943652000      2.606918000
Al      -2.617524000      0.166187000     -0.021339000
N       -4.290897000     -0.832139000     -0.465558000
N       -3.576841000      1.137480000      1.398994000
C       -5.521584000     -0.648098000      0.006520000
C       -5.776815000      0.187391000      1.106111000
H       -6.801695000      0.216962000      1.460900000
C       -4.866063000      1.011638000      1.768294000
C       -6.710839000     -1.300532000     -0.641746000
H       -7.391965000     -1.710168000      0.108813000
H       -6.427211000     -2.093399000     -1.335910000
H       -7.275876000     -0.547694000     -1.202979000
C       -5.388736000      1.809958000      2.931257000
H       -4.683280000      1.803899000      3.766809000
H       -6.347871000      1.416074000      3.271212000
H       -5.533622000      2.861840000      2.662223000
C       -3.998682000     -1.817421000     -1.463119000
C       -3.641729000     -1.389163000     -2.756639000
C       -3.113532000     -2.336040000     -3.637781000
H       -2.821894000     -2.025106000     -4.638722000
C       -2.953339000     -3.659921000     -3.253447000
H       -2.524979000     -4.379650000     -3.945861000
C       -3.373484000     -4.076264000     -1.993741000
H       -3.283810000     -5.124385000     -1.722045000
C       -3.909005000     -3.172462000     -1.074248000
C       -3.954841000      0.017838000     -3.233852000
H       -4.100722000      0.650624000     -2.346741000
C       -2.849102000      0.661106000     -4.058753000
H       -2.657419000      0.113017000     -4.988490000
H       -1.918279000      0.702445000     -3.481890000
H       -3.131231000      1.682476000     -4.337582000
C       -5.276141000      0.005673000     -4.007329000
H       -5.563613000      1.018179000     -4.309839000
H       -6.092549000     -0.417090000     -3.412321000
H       -5.187081000     -0.601125000     -4.915799000
C       -4.429675000     -3.630891000      0.281347000
H       -5.359389000     -3.079323000      0.469391000
C       -4.793191000     -5.111320000      0.309701000
H       -5.462499000     -5.385663000     -0.511404000
H       -5.290801000     -5.360854000      1.251517000
H       -3.903141000     -5.746491000      0.241364000
C       -3.493773000     -3.314786000      1.447640000
H       -3.994197000     -3.501362000      2.404551000
H       -3.158165000     -2.269997000      1.449085000
H       -2.601812000     -3.946454000      1.408510000
C       -2.796078000      2.155912000      2.042256000
C       -1.788310000      1.783931000      2.955432000
C       -1.023047000      2.800675000      3.534363000
H       -0.231517000      2.541863000      4.231349000
C       -1.253672000      4.137285000      3.236367000
H       -0.648912000      4.910458000      3.702763000
C       -2.244077000      4.483873000      2.326609000
H       -2.403219000      5.530772000      2.080513000
C       -3.021945000      3.506926000      1.702552000
C       -1.562010000      0.327943000      3.323812000
H       -1.604414000     -0.255198000      2.387206000
C       -0.186811000      0.071564000      3.919763000
H       -0.060183000      0.554897000      4.895971000
H        0.605581000      0.430129000      3.253590000
H       -0.042630000     -1.001238000      4.076184000
C       -2.654183000     -0.208843000      4.250305000
H       -2.435852000     -1.243248000      4.539129000
H       -3.639926000     -0.204449000      3.776384000
H       -2.716095000      0.384858000      5.170221000
C       -4.025729000      3.896971000      0.630987000
H       -4.816802000      3.138920000      0.599109000
C       -3.354708000      3.887373000     -0.742049000
H       -2.558837000      4.640217000     -0.790517000
H       -4.074234000      4.103932000     -1.539570000
H       -2.893491000      2.914219000     -0.957340000
C       -4.699214000      5.240396000      0.890531000
H       -3.997919000      6.075483000      0.789881000
H       -5.133799000      5.294605000      1.894222000
H       -5.500602000      5.410970000      0.165536000
H        1.561644000      1.220501000     -2.690952000
C        1.188517000      0.242383000     -2.387363000
C        0.519367000     -0.668453000     -3.218538000
O        2.616725000     -0.682854000     -1.899121000
C        1.064256000     -1.978874000     -3.024845000
H        0.007461000     -0.376358000     -4.131002000
C        2.215277000     -1.963883000     -2.301324000
H        0.674472000     -2.886055000     -3.475186000
C        3.209714000     -3.050608000     -2.150274000
H        2.853223000     -3.952341000     -2.655092000
H        4.164659000     -2.755891000     -2.607459000
H        3.423952000     -3.314349000     -1.109982000


