16
Anisole_M06L.log
C        0.496920   -1.303937   -0.000175
C       -0.455449   -0.278582   -0.000248
C       -0.043707    1.056173   -0.000339
C        1.319546    1.351246   -0.000038
C        2.270481    0.338169    0.000281
C        1.847867   -0.992232    0.000170
H        0.149566   -2.332310   -0.000246
H       -0.769071    1.862466   -0.000581
H        1.632773    2.391844   -0.000222
H        3.329030    0.578443    0.000480
H        2.578991   -1.796033    0.000253
O       -1.756917   -0.682649   -0.000192
C       -2.739930    0.329743    0.000390
H       -2.669253    0.966529   -0.891468
H       -3.703207   -0.180144    0.001203
H       -2.667861    0.966917    0.891861
73
1.log
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
89
Int-1.log
Al       -0.484831   -0.718066   -0.757618
N       -2.053074   -0.404375    0.478856
N        0.364323   -1.776594    0.736626
C       -2.407484   -1.112666    1.556331
C       -1.584944   -2.105276    2.107239
H       -1.985264   -2.651920    2.953678
C       -0.247671   -2.357063    1.775681
C       -3.716765   -0.832969    2.237149
H       -3.805079    0.228765    2.489585
H       -3.826182   -1.422119    3.148741
H       -4.560303   -1.058482    1.575941
C        0.524960   -3.299049    2.652319
H        1.307229   -2.768458    3.204946
H        1.042769   -4.052975    2.050255
H       -0.124511   -3.800139    3.371537
C       -2.876307    0.689467    0.056055
C       -2.443167    2.003816    0.346322
C       -3.223083    3.069113   -0.108858
H       -2.910473    4.086977    0.105402
C       -4.380443    2.852655   -0.847891
H       -4.969549    3.696891   -1.195437
C       -4.769132    1.557043   -1.155981
H       -5.659116    1.390597   -1.759189
C       -4.029532    0.455816   -0.717058
C       -1.162548    2.253362    1.126178
H       -0.407784    1.545925    0.737263
C       -0.599627    3.657000    0.939772
H       -0.492659    3.930184   -0.113285
H        0.392472    3.725020    1.396294
H       -1.229924    4.410068    1.426878
C       -1.330866    1.958948    2.618499
H       -1.578765    0.912614    2.815814
H       -2.123914    2.583260    3.046868
H       -0.404676    2.183192    3.159951
C       -4.439867   -0.939327   -1.146441
H       -3.883078   -1.662696   -0.538545
C       -5.928778   -1.206839   -0.940577
H       -6.245804   -1.006887    0.088532
H       -6.168084   -2.249599   -1.170492
H       -6.545970   -0.584183   -1.597018
C       -4.046010   -1.173438   -2.605370
H       -2.970231   -1.026241   -2.754525
H       -4.570935   -0.472997   -3.264976
H       -4.300226   -2.189614   -2.924610
C        1.792303   -1.871907    0.644778
C        2.390235   -2.794610   -0.235158
C        3.784171   -2.807488   -0.339762
H        4.254211   -3.517964   -1.017411
C        4.572672   -1.936521    0.400156
H        5.654962   -1.962437    0.305050
C        3.966890   -1.024123    1.254586
H        4.580209   -0.324471    1.820001
C        2.578636   -0.966773    1.389693
C        1.579982   -3.763012   -1.072944
H        0.520555   -3.619335   -0.825347
C        1.754642   -3.470861   -2.562649
H        1.460933   -2.442901   -2.801089
H        1.143850   -4.147746   -3.168941
H        2.798939   -3.602091   -2.869127
C        1.939622   -5.215288   -0.762224
H        1.811005   -5.451986    0.298946
H        2.982787   -5.430172   -1.019856
H        1.312791   -5.903131   -1.338504
C        1.970212    0.085699    2.298611
H        0.879318   -0.033014    2.283044
C        2.435662   -0.066677    3.746070
H        2.213783   -1.058288    4.153304
H        1.947197    0.673684    4.388431
H        3.517044    0.087898    3.833422
C        2.290418    1.490192    1.789173
H        1.940637    1.645518    0.762335
H        3.370210    1.675707    1.786930
H        1.827055    2.248934    2.430613
C        2.976104    3.699204   -1.211293
C        4.153498    3.068099   -0.833640
C        4.332508    1.701826   -1.058122
C        3.318463    0.976360   -1.673504
C        2.137079    1.598418   -2.077787
C        1.963393    2.965210   -1.840156
H        2.816111    4.758852   -1.035279
H        4.934621    3.647912   -0.348390
H        5.246996    1.205953   -0.744552
H        3.431945   -0.094387   -1.835294
H        1.357562    1.010042   -2.549184
O        0.846649    3.665467   -2.185819
C       -0.230429    2.921206   -2.727186
H       -0.559814    2.123941   -2.042644
H       -1.045781    3.630302   -2.876559
H        0.036090    2.462793   -3.688303
89
TS-1.log
Al       -0.817262   -0.874051   -0.859075
N       -2.218914   -0.404600    0.435141
N        0.239313   -1.708941    0.574209
C       -2.472985   -1.054701    1.579027
C       -1.585029   -1.994813    2.117427
H       -1.904753   -2.503239    3.019847
C       -0.269934   -2.235751    1.696327
C       -3.749525   -0.781810    2.317879
H       -3.913411    0.291605    2.449496
H       -3.755462   -1.264883    3.295634
H       -4.607525   -1.152595    1.745252
C        0.596052   -3.093674    2.567510
H        1.298893   -2.478843    3.139548
H        1.203582   -3.779522    1.970046
H       -0.003389   -3.664442    3.278202
C       -3.060905    0.687367    0.033580
C       -2.607828    1.999897    0.297669
C       -3.399004    3.063909   -0.140902
H       -3.072564    4.082038    0.048824
C       -4.587578    2.844345   -0.827311
H       -5.183853    3.687948   -1.163261
C       -5.002290    1.547964   -1.095920
H       -5.922777    1.380100   -1.650991
C       -4.251384    0.446846   -0.675987
C       -1.316691    2.253434    1.059606
H       -0.619162    1.439075    0.809959
C       -0.637200    3.565840    0.684823
H       -0.421722    3.632265   -0.386212
H        0.321778    3.649179    1.205331
H       -1.236408    4.432803    0.983931
C       -1.539062    2.178920    2.571931
H       -1.892366    1.194089    2.892435
H       -2.275809    2.923373    2.895071
H       -0.604112    2.381325    3.105768
C       -4.707532   -0.952250   -1.040394
H       -4.101018   -1.668630   -0.471706
C       -6.172652   -1.197375   -0.686488
H       -6.385112   -0.976791    0.364870
H       -6.446546   -2.239749   -0.875675
H       -6.841341   -0.574320   -1.289747
C       -4.461358   -1.221559   -2.525351
H       -3.404291   -1.095605   -2.785043
H       -5.038316   -0.527375   -3.146581
H       -4.758950   -2.239953   -2.795730
C        1.653844   -1.795053    0.334823
C        2.140439   -2.670757   -0.657102
C        3.511079   -2.669615   -0.929994
H        3.896098   -3.347873   -1.688957
C        4.381011   -1.828073   -0.252612
H        5.442323   -1.834307   -0.485382
C        3.885737   -0.971128    0.720738
H        4.563150   -0.292207    1.234348
C        2.526864   -0.934474    1.038368
C        1.251333   -3.638730   -1.413427
H        0.214669   -3.483081   -1.086261
C        1.305043   -3.385803   -2.918701
H        1.027769   -2.353960   -3.159325
H        0.619747   -4.052861   -3.451320
H        2.311079   -3.561139   -3.315211
C        1.617966   -5.088067   -1.094826
H        1.553073   -5.299100   -0.022802
H        2.642318   -5.313871   -1.411315
H        0.951700   -5.782594   -1.616197
C        2.061741    0.040408    2.107292
H        0.995136   -0.132001    2.305064
C        2.820485   -0.160335    3.420660
H        2.795190   -1.197684    3.770250
H        2.397597    0.471507    4.207982
H        3.874263    0.117785    3.313480
C        2.221897    1.488763    1.644119
H        1.604254    1.720533    0.772431
H        3.257395    1.709750    1.359247
H        1.938119    2.182313    2.444291
C        3.016930    3.885152   -0.929776
C        4.332467    3.939432   -0.493495
C        5.180715    2.837918   -0.630719
C        4.681659    1.682894   -1.230690
C        3.368142    1.615637   -1.682087
C        2.496647    2.721566   -1.548887
H        2.351793    4.737559   -0.815946
H        4.700063    4.851236   -0.026545
H        6.208902    2.882967   -0.283562
H        5.324757    0.812548   -1.350079
H        3.001303    0.699700   -2.143489
O        1.243789    2.725840   -1.956306
C        0.340873    1.019955   -1.769972
H        1.006419    0.768652   -0.950018
H       -0.567010    1.585356   -1.611179
H        0.566035    0.655980   -2.758638
89
3a.log
Al        0.159703    0.359143   -0.087260
N       -1.675926    0.258752    0.459375
N        0.684783   -1.266822    0.775471
C       -1.997116   -0.291058    1.637610
C       -1.108533   -1.095263    2.371389
H       -1.459452   -1.432162    3.339935
C        0.115176   -1.621518    1.937545
C       -3.368924   -0.076016    2.202498
H       -3.508793    0.972341    2.487065
H       -3.538134   -0.697921    3.081927
H       -4.140176   -0.293812    1.457098
C        0.796370   -2.635988    2.806601
H        1.786416   -2.269696    3.101220
H        0.972294   -3.574271    2.272723
H        0.217281   -2.845928    3.706320
C       -2.677367    0.973026   -0.282712
C       -3.001734    2.300057    0.057387
C       -3.986104    2.950351   -0.692543
H       -4.244936    3.977210   -0.442865
C       -4.621340    2.318291   -1.750995
H       -5.386860    2.839549   -2.319120
C       -4.257185    1.022794   -2.099735
H       -4.736892    0.544249   -2.948735
C       -3.277376    0.330273   -1.386049
C       -2.267881    3.066163    1.140045
H       -1.634141    2.365987    1.696178
C       -1.339476    4.098393    0.498061
H       -0.665622    3.635423   -0.228358
H       -0.717048    4.590302    1.252315
H       -1.918118    4.870084   -0.023451
C       -3.214558    3.750080    2.124274
H       -3.918424    3.049000    2.585335
H       -3.809460    4.529258    1.634953
H       -2.649022    4.233317    2.926634
C       -2.871270   -1.076819   -1.783671
H       -1.793356   -1.167721   -1.589874
C       -3.569238   -2.134775   -0.927054
H       -3.293090   -2.057632    0.129584
H       -3.297964   -3.142794   -1.262131
H       -4.658991   -2.042480   -1.001318
C       -3.087999   -1.362377   -3.264872
H       -2.628848   -0.594986   -3.895751
H       -4.151817   -1.416400   -3.521065
H       -2.647457   -2.326919   -3.533290
C        1.722342   -2.100084    0.239085
C        1.341538   -3.234989   -0.507362
C        2.344879   -4.071793   -0.998839
H        2.065016   -4.958906   -1.563827
C        3.688062   -3.787265   -0.784382
H        4.455435   -4.451384   -1.172385
C        4.043711   -2.640250   -0.088630
H        5.095391   -2.401404    0.058060
C        3.076911   -1.775393    0.432626
C       -0.113611   -3.560578   -0.790523
H       -0.718575   -2.703788   -0.469159
C       -0.362184   -3.763802   -2.283385
H       -0.065774   -2.885984   -2.867014
H       -1.424895   -3.953297   -2.471922
H        0.192502   -4.623567   -2.674558
C       -0.590113   -4.781181   -0.003322
H       -0.515665   -4.628027    1.077563
H        0.003105   -5.668110   -0.254507
H       -1.637172   -5.007191   -0.232037
C        3.515535   -0.510344    1.141617
H        2.620498    0.009362    1.505772
C        4.405379   -0.798012    2.348770
H        3.919543   -1.461441    3.072002
H        4.660044    0.133800    2.864173
H        5.345531   -1.274789    2.048596
C        4.234938    0.418498    0.162121
H        3.609407    0.652184   -0.705548
H        5.154703   -0.047841   -0.210425
H        4.500524    1.366999    0.639954
C        2.470424    2.851114    2.052739
C        3.527400    3.753808    2.027660
C        3.905035    4.374140    0.836956
C        3.200100    4.084639   -0.329858
C        2.140499    3.183845   -0.315803
C        1.767534    2.542905    0.877010
H        2.172232    2.355258    2.973101
H        4.063344    3.973597    2.948209
H        4.732095    5.077544    0.820169
H        3.477077    4.565395   -1.265002
H        1.592078    2.958824   -1.228544
O        0.764137    1.661627    0.932197
C        0.487799    0.396137   -2.013322
H       -0.135483    1.140418   -2.524669
H        0.273639   -0.569125   -2.488623
H        1.527336    0.635933   -2.263822
72
[1–H]-.log
Al       10.303936    1.570361    3.578568
N        9.109917    2.766340    4.540053
N       10.646373    2.932866    2.180536
C        8.802924    4.110962    4.329720
C        9.484152    4.786444    3.243242
H        9.311178    5.858762    3.196803
C       10.280798    4.263701    2.265501
C        7.904843    4.816061    5.089445
H        7.353692    4.372530    5.910304
H        7.712338    5.858489    4.857189
C       10.827659    5.201951    1.222419
H       10.438999    4.978672    0.220310
H       11.919209    5.112165    1.144069
H       10.578883    6.239527    1.458442
C        8.396302    2.159470    5.605804
C        7.185239    1.483627    5.345362
C        6.515444    0.850468    6.395390
H        5.585467    0.320914    6.186508
C        7.011825    0.887975    7.692483
H        6.479623    0.389318    8.500013
C        8.194346    1.572451    7.947595
H        8.588051    1.612292    8.963647
C        8.893912    2.217176    6.925057
C        6.591376    1.443116    3.952735
H        7.265909    2.006455    3.296785
C        6.511091    0.012493    3.426357
H        7.507225   -0.444330    3.393140
H        6.091020   -0.015345    2.413710
H        5.876544   -0.613662    4.066528
C        5.229748    2.132128    3.911979
H        5.312671    3.165352    4.263586
H        4.496769    1.614053    4.544270
H        4.830143    2.148220    2.890560
C       10.163194    2.973999    7.254035
H       10.542934    3.389509    6.314421
C        9.878421    4.139966    8.198265
H        9.142365    4.817576    7.754435
H       10.791572    4.711376    8.403559
H        9.486744    3.787943    9.161777
C       11.232045    2.047102    7.828446
H       11.462275    1.232231    7.134778
H       10.902901    1.596864    8.773790
H       12.159924    2.594821    8.032070
C       11.197938    2.477762    0.959035
C       12.566461    2.143726    0.859647
C       13.060190    1.635741   -0.346396
H       14.117600    1.379445   -0.415392
C       12.238801    1.466902   -1.451186
H       12.641202    1.074697   -2.382655
C       10.891515    1.803870   -1.354578
H       10.242853    1.665677   -2.217765
C       10.354014    2.299366   -0.167269
C       13.527151    2.357408    2.011019
H       12.946899    2.776727    2.841742
C       14.139541    1.042326    2.485073
H       13.357784    0.347749    2.809095
H       14.819283    1.208322    3.329165
H       14.716655    0.561470    1.684659
C       14.619425    3.360086    1.640924
H       14.197084    4.318330    1.320150
H       15.242354    2.985585    0.818768
H       15.281710    3.551328    2.493098
C        8.866296    2.575160   -0.050009
H        8.724941    3.366401    0.696253
C        8.226989    3.051500   -1.349463
H        8.758470    3.909610   -1.775492
H        7.187919    3.350110   -1.175406
H        8.207601    2.263442   -2.112053
C        8.145559    1.335042    0.478607
H        8.582790    0.996161    1.427743
H        8.224694    0.504738   -0.234304
H        7.081287    1.537714    0.651209
88
Int-2.log
Al        0.371270    0.773655   -0.893613
N        1.882657    0.954460    0.353742
N       -0.815200    1.719619    0.310061
C        1.956408    1.906844    1.350626
C        0.902993    2.688727    1.737085
H        1.112557    3.429412    2.504757
C       -0.487441    2.615200    1.330412
C        3.272352    2.084106    2.058661
H        3.596374    1.146728    2.529456
H        3.198664    2.849680    2.834822
H        4.079365    2.367547    1.371234
C       -1.413049    3.397348    1.969698
H       -2.467133    3.373999    1.716606
H       -1.099613    4.056799    2.772340
C        2.945234    0.033165    0.190294
C        2.808904   -1.276822    0.719468
C        3.838702   -2.198492    0.515545
H        3.742577   -3.203844    0.918899
C        4.978258   -1.862517   -0.207775
H        5.767234   -2.596457   -0.357132
C        5.090842   -0.591171   -0.753328
H        5.968242   -0.335028   -1.346339
C        4.088607    0.364892   -0.570504
C        1.559299   -1.668497    1.490795
H        0.700817   -1.246492    0.939132
C        1.342157   -3.174089    1.588108
H        1.382623   -3.670357    0.613991
H        0.356539   -3.380051    2.018331
H        2.086048   -3.647867    2.241638
C        1.538339   -1.052669    2.891559
H        1.509831    0.039540    2.861502
H        2.424363   -1.363315    3.460615
H        0.653170   -1.389545    3.444312
C        4.205913    1.712045   -1.254983
H        3.450626    2.371968   -0.812891
C        5.574584    2.359594   -1.064903
H        5.843082    2.443981   -0.006089
H        5.590492    3.365640   -1.498342
H        6.367851    1.785068   -1.558230
C        3.875095    1.573882   -2.740848
H        2.868208    1.162030   -2.876951
H        4.585895    0.900182   -3.235994
H        3.920879    2.544150   -3.249492
C       -2.194920    1.427020    0.174829
C       -2.966281    1.994091   -0.862502
C       -4.314686    1.640090   -0.986118
H       -4.903440    2.082140   -1.790230
C       -4.914888    0.757244   -0.098068
H       -5.965833    0.495956   -0.205331
C       -4.152936    0.206529    0.927459
H       -4.610691   -0.498622    1.621621
C       -2.801677    0.518163    1.076504
C       -2.382840    3.011759   -1.819368
H       -1.313053    3.089402   -1.594646
C       -2.524845    2.569616   -3.272733
H       -2.045410    1.597607   -3.431687
H       -2.057166    3.292967   -3.950904
H       -3.578768    2.479613   -3.565599
C       -3.007645    4.387498   -1.592749
H       -2.854769    4.716065   -0.559954
H       -4.088277    4.369471   -1.785794
H       -2.565166    5.136962   -2.259830
C       -2.015761   -0.127902    2.200355
H       -0.973432    0.197571    2.102462
C       -2.519895    0.338121    3.564655
H       -2.475186    1.429335    3.634633
H       -1.908481   -0.084947    4.371137
H       -3.557130    0.019378    3.734213
C       -2.044763   -1.651864    2.100650
H       -1.621446   -2.006599    1.154150
H       -3.068073   -2.043107    2.160466
H       -1.474143   -2.104612    2.921564
C       -1.983092   -4.548544   -0.715391
C       -3.297949   -4.176895   -0.463487
C       -3.757137   -2.906033   -0.812229
C       -2.882394   -2.010754   -1.419444
C       -1.564184   -2.371878   -1.693099
C       -1.111256   -3.644266   -1.333104
H       -1.605121   -5.528815   -0.438280
H       -3.965474   -4.884049    0.024308
H       -4.777571   -2.604948   -0.589702
H       -3.211227   -1.001909   -1.665357
H       -0.895098   -1.634929   -2.130426
O        0.161337   -4.087197   -1.543972
C        1.076754   -3.139724   -2.073474
H        1.130268   -2.226916   -1.461043
H        2.052271   -3.629129   -2.080410
H        0.803522   -2.843036   -3.094990
88
TS-2.log
Al        0.813158    0.842234   -0.853644
N        2.281909    0.414584    0.313923
N       -0.162043    1.774109    0.478316
C        2.557674    1.134055    1.465142
C        1.712215    2.061861    2.004371
H        2.083253    2.599484    2.873073
C        0.356883    2.404209    1.614064
C        3.885468    0.896238    2.129948
H        4.017487   -0.158508    2.401729
H        3.981393    1.498387    3.036331
H        4.722946    1.140925    1.463591
C       -0.358029    3.295887    2.363467
H       -1.377006    3.571749    2.115894
H        0.083618    3.730345    3.253709
C        3.067624   -0.725273   -0.000213
C        2.605752   -2.007560    0.391376
C        3.362589   -3.128310    0.040038
H        3.017372   -4.116492    0.333340
C        4.539955   -3.007369   -0.689267
H        5.110661   -3.894251   -0.954964
C        4.971166   -1.750999   -1.091874
H        5.880177   -1.656883   -1.684729
C        4.250434   -0.601099   -0.760520
C        1.324154   -2.164732    1.193924
H        0.637859   -1.367037    0.873680
C        0.620762   -3.498376    0.964677
H        0.394458   -3.673776   -0.091650
H       -0.334642   -3.511886    1.498461
H        1.210647   -4.341186    1.345673
C        1.568910   -1.936918    2.687115
H        1.925062   -0.922873    2.889673
H        2.307868   -2.649434    3.075503
H        0.639073   -2.076189    3.251422
C        4.714685    0.747418   -1.272310
H        4.147740    1.514936   -0.732496
C        6.200820    0.992844   -1.026556
H        6.464614    0.869617    0.029422
H        6.481395    2.007704   -1.328873
H        6.826877    0.300963   -1.602443
C        4.382560    0.892461   -2.757054
H        3.306716    0.776024   -2.930627
H        4.901350    0.127904   -3.348501
H        4.685050    1.875042   -3.137577
C       -1.567714    1.857393    0.294731
C       -2.125597    2.744024   -0.650629
C       -3.508459    2.733767   -0.860812
H       -3.935569    3.416607   -1.595264
C       -4.339569    1.883758   -0.145161
H       -5.412885    1.884047   -0.322881
C       -3.786835    1.027932    0.801487
H       -4.433631    0.349337    1.356236
C       -2.412474    0.996356    1.037937
C       -1.275661    3.742567   -1.408603
H       -0.232363    3.568551   -1.120935
C       -1.385696    3.551575   -2.918877
H       -1.093452    2.536267   -3.208177
H       -0.737889    4.256139   -3.453406
H       -2.411958    3.717175   -3.269549
C       -1.631838    5.173167   -1.007114
H       -1.502949    5.318373    0.069820
H       -2.674211    5.408216   -1.257042
H       -0.995744    5.898398   -1.528141
C       -1.866458    0.065074    2.104570
H       -0.771810    0.131420    2.074533
C       -2.316036    0.517007    3.494093
H       -2.014403    1.552344    3.679991
H       -1.869087   -0.116025    4.270150
H       -3.406731    0.446356    3.596428
C       -2.260215   -1.391430    1.865269
H       -1.866653   -1.782565    0.922168
H       -3.348026   -1.525063    1.828573
H       -1.878334   -2.027094    2.674034
C       -3.341571   -4.004915   -0.968040
C       -4.690834   -4.019028   -0.649071
C       -5.461805   -2.856524   -0.729791
C       -4.841475   -1.679327   -1.144561
C       -3.491921   -1.649118   -1.477904
C       -2.695376   -2.817798   -1.400530
H       -2.736333   -4.905297   -0.890054
H       -5.148460   -4.951493   -0.319627
H       -6.517300   -2.868916   -0.470712
H       -5.413049   -0.753996   -1.204520
H       -3.040942   -0.708110   -1.786236
O       -1.414326   -2.870011   -1.688322
C       -0.497548   -1.210121   -1.620810
H       -1.039962   -0.855154   -0.751270
H        0.444326   -1.727335   -1.509753
H       -0.771308   -0.828734   -2.590813
88
Int-3.log
Al       -0.022161   -0.307973   -0.211853
N        1.222565    0.732532    0.739992
N       -1.592264    0.314247    0.596651
C        0.908818    1.055652    2.052691
C       -0.347187    0.981540    2.583863
H       -0.425352    1.180645    3.649691
C       -1.622807    0.708995    1.933609
C        2.058569    1.430160    2.947288
H        2.784274    0.607537    3.003943
H        1.715916    1.662613    3.958526
H        2.614653    2.295318    2.566187
C       -2.774838    0.886435    2.650046
H       -3.756095    0.741502    2.212434
H       -2.722758    1.232390    3.676204
C        2.332010    1.370897    0.141301
C        3.513506    0.651107   -0.140341
C        4.601430    1.324991   -0.701222
H        5.514327    0.767746   -0.911750
C        4.543371    2.684302   -0.981683
H        5.406230    3.196432   -1.401853
C        3.362268    3.379280   -0.743343
H        3.300505    4.437795   -0.994839
C        2.242376    2.740223   -0.208507
C        3.615073   -0.834516    0.134576
H        2.678780   -1.142766    0.615031
C        3.762514   -1.620155   -1.167850
H        2.934494   -1.413906   -1.853577
H        3.771557   -2.699648   -0.980357
H        4.694593   -1.351865   -1.682470
C        4.757547   -1.169947    1.089805
H        4.668860   -0.624541    2.035371
H        5.732870   -0.916923    0.654699
H        4.765865   -2.242706    1.314923
C        0.938230    3.499401   -0.046830
H        0.153219    2.758987    0.153842
C        0.967329    4.461244    1.139743
H        1.131648    3.929800    2.081376
H        0.016000    4.998576    1.227492
H        1.765148    5.206825    1.024573
C        0.561450    4.241423   -1.327467
H        0.515739    3.561973   -2.185358
H        1.280600    5.033660   -1.569240
H       -0.421087    4.716103   -1.222211
C       -2.834533    0.074696   -0.047019
C       -3.335387    1.030019   -0.962838
C       -4.537907    0.772907   -1.624430
H       -4.924290    1.502587   -2.332988
C       -5.248987   -0.400371   -1.395825
H       -6.185219   -0.583712   -1.919082
C       -4.747347   -1.339174   -0.505050
H       -5.289927   -2.269180   -0.334594
C       -3.543912   -1.126222    0.173667
C       -2.584708    2.326646   -1.190514
H       -1.515168    2.092627   -1.115210
C       -2.826192    2.942881   -2.562572
H       -2.642053    2.224786   -3.368952
H       -2.160709    3.799634   -2.715105
H       -3.852979    3.313576   -2.672891
C       -2.904019    3.330123   -0.081148
H       -2.674288    2.917240    0.906537
H       -3.970461    3.590268   -0.096652
H       -2.333584    4.258283   -0.214244
C       -3.015840   -2.205163    1.096665
H       -2.075766   -1.846888    1.526487
C       -3.982055   -2.489849    2.243749
H       -4.157596   -1.585602    2.834298
H       -3.575113   -3.258289    2.911101
H       -4.949285   -2.855880    1.874447
C       -2.710699   -3.481598    0.314181
H       -2.033567   -3.285016   -0.522291
H       -3.627906   -3.929941   -0.090241
H       -2.227677   -4.227503    0.955657
C        1.657709   -3.840848    0.667446
C        2.335976   -4.949332    0.176324
C        2.219604   -5.323092   -1.163436
C        1.399482   -4.567869   -2.001125
C        0.714732   -3.457281   -1.521114
C        0.839087   -3.060047   -0.173912
H        1.750909   -3.536333    1.707100
H        2.968620   -5.527754    0.847920
H        2.753710   -6.189125   -1.545497
H        1.290056   -4.847351   -3.047578
H        0.075606   -2.870812   -2.177492
O        0.208019   -2.007937    0.320146
C        0.058502   -0.049146   -2.166514
H        0.896479   -0.567642   -2.648191
H        0.166841    1.013440   -2.422832
H       -0.853755   -0.397142   -2.669187
89
Int1a.log
Al       10.788728    1.549013    3.858992
N        9.650983    2.898707    4.880569
N       11.096545    2.991370    2.461227
C        9.512742    4.209767    4.659311
C       10.169751    4.883510    3.619624
H       10.028445    5.958099    3.577881
C       10.865587    4.305962    2.549606
C        8.577403    5.024244    5.509646
H        7.539709    4.857515    5.197735
H        8.785771    6.091209    5.409734
H        8.630500    4.741416    6.564346
C       11.340324    5.226395    1.459686
H       11.010091    4.881089    0.475024
H       12.435560    5.249063    1.421158
H       10.981375    6.245046    1.615376
C        8.788485    2.295211    5.855522
C        7.444885    2.035351    5.520673
C        6.624322    1.439292    6.481049
H        5.585907    1.228140    6.234328
C        7.116117    1.100319    7.733707
H        6.463144    0.640501    8.470440
C        8.453292    1.329878    8.035470
H        8.838838    1.036324    9.007631
C        9.315899    1.918798    7.108606
C        6.898619    2.300935    4.130033
H        7.595458    2.963556    3.600862
C        6.833439    0.990069    3.344400
H        7.814821    0.501895    3.294215
H        6.483993    1.161935    2.319708
H        6.142504    0.285738    3.821395
C        5.533981    2.984251    4.141983
H        5.538940    3.905597    4.733791
H        4.757960    2.333574    4.559329
H        5.224674    3.240386    3.123464
C       10.779172    2.149536    7.430788
H       11.343238    1.915822    6.515353
C       11.073678    3.610429    7.770530
H       10.840720    4.282221    6.939275
H       12.136660    3.734081    8.011502
H       10.493905    3.934989    8.643045
C       11.314132    1.243504    8.531179
H       11.116810    0.187749    8.320235
H       10.874462    1.481454    9.506793
H       12.397102    1.370597    8.623873
C       11.630279    2.477890    1.232527
C       13.011945    2.524699    0.969966
C       13.477140    1.995877   -0.236386
H       14.543711    2.022022   -0.449429
C       12.605893    1.431013   -1.156992
H       12.985017    1.028175   -2.092136
C       11.247865    1.363481   -0.869768
H       10.574389    0.897724   -1.583877
C       10.734652    1.870443    0.325763
C       13.996193    3.064740    1.986763
H       13.429175    3.633385    2.731729
C       14.670005    1.909930    2.726701
H       13.926679    1.266394    3.210616
H       15.349846    2.278203    3.503238
H       15.249226    1.289587    2.033053
C       15.036099    3.997540    1.372463
H       14.575256    4.812787    0.804013
H       15.706893    3.464551    0.690053
H       15.663352    4.441861    2.152274
C        9.251569    1.779360    0.636979
H        9.158881    1.632681    1.724852
C        8.515814    3.077135    0.301104
H        8.893488    3.925491    0.879641
H        7.445306    2.982882    0.518137
H        8.619733    3.320286   -0.762917
C        8.571108    0.591066   -0.029832
H        9.102207   -0.343640    0.173005
H        8.504418    0.713133   -1.116621
H        7.547197    0.484261    0.341038
O       13.214011    3.148940    5.311797
C       13.389366    4.552579    5.272369
H       14.417444    4.817595    4.988244
H       12.688149    4.925854    4.523610
H       13.155172    5.016402    6.239701
C       14.006355    2.455094    6.187106
C       13.887765    1.061717    6.144539
C       14.884914    3.056776    7.090605
C       14.640276    0.279707    7.007591
H       13.184293    0.622926    5.438148
C       15.633323    2.253615    7.952614
H       14.989881    4.135433    7.133492
C       15.518428    0.869257    7.919016
H       14.536102   -0.801058    6.969308
H       16.313132    2.727454    8.655587
H       16.105350    0.253579    8.593575
105
TS1a.log
Al       10.930462    1.288866    4.163102
N        9.545050    2.418243    5.012070
N       10.874152    2.422735    2.563652
C        9.252757    3.680714    4.685467
C        9.849729    4.334731    3.595756
H        9.622192    5.388640    3.478102
C       10.554854    3.725021    2.551513
C        8.222994    4.447085    5.461592
H        7.229819    4.280852    5.030513
H        8.420699    5.519908    5.409301
H        8.174474    4.136733    6.507717
C       10.953485    4.571317    1.378393
H       10.644596    4.117547    0.432528
H       12.045863    4.658871    1.331993
H       10.529020    5.574091    1.445866
C        8.769915    1.746581    6.017544
C        7.493489    1.241587    5.697198
C        6.797207    0.542986    6.688373
H        5.812759    0.142397    6.455192
C        7.342403    0.340001    7.946980
H        6.784519   -0.207838    8.701025
C        8.614485    0.821848    8.235836
H        9.044181    0.639550    9.216313
C        9.355461    1.522749    7.283584
C        6.857676    1.391384    4.326319
H        7.527893    1.990783    3.694927
C        6.657272    0.033495    3.646972
H        7.577421   -0.547682    3.528940
H        6.215110    0.168507    2.653709
H        5.965971   -0.589174    4.226076
C        5.511436    2.114346    4.407287
H        5.575208    3.071834    4.933433
H        4.772843    1.504512    4.939263
H        5.113836    2.303874    3.405134
C       10.752014    2.031448    7.587927
H       11.362730    1.831801    6.692145
C       10.786314    3.542619    7.817903
H       10.455063    4.104838    6.940559
H       11.808140    3.863416    8.053102
H       10.145511    3.824716    8.661550
C       11.428192    1.317666    8.749825
H       11.429475    0.231317    8.617089
H       10.939048    1.541203    9.704860
H       12.468743    1.646905    8.832727
C       11.352955    1.802346    1.357100
C       12.728105    1.799894    1.061664
C       13.159575    1.111072   -0.074941
H       14.221790    1.092089   -0.310885
C       12.257931    0.446329   -0.892694
H       12.609607   -0.094922   -1.766843
C       10.901877    0.458552   -0.586329
H       10.210829   -0.092798   -1.216359
C       10.416116    1.129606    0.538493
C       13.741482    2.488266    1.953345
H       13.190621    3.088430    2.686391
C       14.559826    1.466495    2.740426
H       13.907998    0.806745    3.324809
H       15.245430    1.962325    3.436549
H       15.152918    0.836405    2.067809
C       14.660166    3.425969    1.173278
H       14.098415    4.156614    0.581553
H       15.302717    2.873753    0.479008
H       15.319210    3.975393    1.853907
C        8.927720    1.121925    0.861419
H        8.828778    0.985475    1.951444
C        8.242785    2.450162    0.524235
H        8.598876    3.286113    1.130611
H        7.163247    2.366600    0.693591
H        8.390516    2.705146   -0.531711
C        8.172040   -0.012123    0.178305
H        8.640826   -0.985915    0.335758
H        8.095043    0.158538   -0.901794
H        7.150080   -0.067464    0.564067
O       13.104462    3.134391    5.267851
C       13.118727    4.536508    5.062717
H       14.141154    4.899312    4.893912
H       12.508799    4.721649    4.177064
H       12.678859    5.075216    5.912302
C       13.894851    2.654022    6.282684
C       14.023348    1.263522    6.355392
C       14.538406    3.468123    7.216389
C       14.789752    0.693920    7.361681
H       13.498967    0.655319    5.621703
C       15.305108    2.877920    8.222278
H       14.447182    4.548043    7.173051
C       15.436545    1.496719    8.302479
H       14.880295   -0.387457    7.411081
H       15.802695    3.516104    8.947227
H       16.036200    1.047676    9.087938
C        8.159062   -3.848238    0.162133
C        8.093517   -3.474509    1.495994
C        9.201989   -2.879505    2.149320
C       10.370608   -2.677729    1.374386
C       10.417183   -3.049388    0.034059
C        9.317374   -3.634156   -0.589976
H        7.286642   -4.300845   -0.305632
H        7.187535   -3.624268    2.078077
H       11.244920   -2.219538    1.833031
H       11.330957   -2.870312   -0.530606
H        9.359831   -3.920413   -1.636822
O        9.085460   -2.541950    3.416140
C       10.143931   -0.990123    3.866014
H        9.934227   -0.596879    2.878416
H        9.476920   -0.815200    4.699278
H       11.070431   -1.510700    4.037335
56
AnisoleLi(THF)3.log
C        2.261423    3.755300   -0.456440
C        1.606516    4.700091   -1.245069
C        0.294683    4.487487   -1.653586
C       -0.363866    3.322947   -1.261413
C        0.280254    2.362668   -0.486396
C        1.597002    2.590543   -0.087269
H        3.287618    3.920095   -0.146014
H        2.126302    5.599574   -1.562910
H       -0.225969    5.204370   -2.283454
H       -0.224527    1.447977   -0.194315
H        2.102530    1.843125    0.516120
C       -2.223925    1.888398   -1.751942
H       -3.209697    1.990219   -2.208295
H       -1.586246    1.259116   -2.379303
H       -2.331694    1.425957   -0.765078
O       -1.688228    3.209282   -1.662556
O       -3.989413    4.103465    0.441187
C       -4.815172    5.096541    1.097669
C       -3.728061    3.011718    1.352467
C       -4.776341    4.746539    2.571318
H       -4.400557    6.082441    0.858296
H       -5.830990    5.030901    0.686774
C       -4.657847    3.227648    2.530547
H       -3.907097    2.072208    0.821022
H       -2.668862    3.051680    1.649249
H       -5.658073    5.099747    3.108705
H       -3.895024    5.187471    3.051121
H       -5.634204    2.773647    2.333400
H       -4.269320    2.796027    3.454463
O       -2.076203    6.255440   -0.333394
C       -1.680045    7.449324   -1.040973
C       -1.359484    6.172293    0.923624
C       -0.379222    7.880126   -0.398470
H       -1.601377    7.197848   -2.104756
H       -2.466046    8.209272   -0.924011
C       -0.603362    7.481763    1.056490
H       -2.091202    5.999181    1.721104
H       -0.683765    5.306962    0.873325
H       -0.174879    8.943903   -0.531520
H        0.457741    7.315684   -0.823050
H       -1.216040    8.231455    1.567669
H        0.324066    7.368360    1.620636
O       -3.804082    5.241639   -2.697782
C       -3.277910    5.110054   -4.039812
C       -4.873864    6.216199   -2.687234
C       -4.264655    5.833708   -4.933305
H       -2.281232    5.574124   -4.071501
H       -3.165362    4.044936   -4.259896
C       -4.772772    6.939473   -4.014475
H       -5.828253    5.684554   -2.579573
H       -4.734225    6.860851   -1.812070
H       -5.084515    5.166298   -5.217880
H       -3.803615    6.206288   -5.849518
H       -5.724979    7.367278   -4.332439
H       -4.042677    7.754467   -3.953569
Li       -2.925193    4.686851   -1.081465
129
Int1b.log
C        4.458119    3.835867   -2.582713
C        3.435588    4.781251   -2.666923
C        2.104512    4.390031   -2.566558
C        1.797464    3.042619   -2.374017
C        2.805684    2.084296   -2.301513
C        4.134744    2.492917   -2.407762
H        5.495285    4.142872   -2.667857
H        3.672123    5.830190   -2.824587
H        1.293312    5.107957   -2.645714
H        2.564373    1.033164   -2.171261
H        4.921799    1.744455   -2.351403
C        0.069228    1.380588   -2.460515
H       -1.014165    1.397095   -2.583033
H        0.538169    1.000466   -3.374146
H        0.326920    0.720188   -1.617093
O        0.457039    2.740687   -2.220921
O       -1.523688    2.775945    0.473813
C       -1.594051    3.044534    1.889735
C       -2.450303    1.708365    0.144939
C       -2.068530    1.745924    2.501409
H       -0.596154    3.365585    2.209284
H       -2.301990    3.867585    2.068311
C       -3.063360    1.247047    1.459810
H       -3.187100    2.093507   -0.569624
H       -1.868293    0.903048   -0.325974
H       -2.505994    1.870689    3.494706
H       -1.237388    1.033864    2.583730
H       -4.051009    1.693647    1.616525
H       -3.175031    0.159143    1.494214
O        1.544055    3.054175    0.736634
C        2.847409    3.646714    0.953438
C        1.604744    1.650628    1.059795
C        3.738341    2.527702    1.474212
H        3.204079    4.073960    0.008242
H        2.722521    4.456180    1.683423
C        2.734676    1.536742    2.055054
H        0.617450    1.344978    1.420286
H        1.816154    1.065934    0.146703
H        4.472589    2.884120    2.199275
H        4.285463    2.065934    0.643933
H        2.398973    1.851995    3.050011
H        3.122667    0.518026    2.135619
O       -0.170514    5.471391   -0.418436
C       -1.280114    6.099326   -1.101481
C        0.826226    6.462486   -0.087764
C       -1.060008    7.591284   -0.946740
H       -1.258221    5.788744   -2.156164
H       -2.207122    5.731577   -0.651132
C        0.461322    7.685150   -0.904119
H        0.780154    6.658524    0.992119
H        1.810031    6.042886   -0.326432
H       -1.489899    7.946464   -0.004443
H       -1.509857    8.166920   -1.757570
H        0.828821    8.612326   -0.460720
H        0.879618    7.608577   -1.914998
Li        0.023938    3.553029   -0.389633
Al       -0.360699   -1.631818    0.494458
N       -1.231383   -3.062080    1.553592
N        0.438635   -3.011900   -0.693602
C       -1.063649   -4.389901    1.468011
C       -0.313588   -4.988686    0.449429
H       -0.270706   -6.071752    0.456686
C        0.340985   -4.348071   -0.609332
C       -1.717961   -5.280279    2.481114
H       -1.469549   -4.957269    3.497263
H       -1.415337   -6.320306    2.356749
H       -2.809591   -5.227653    2.406635
C        0.928807   -5.209825   -1.687834
H        1.933024   -4.881374   -1.970410
H        0.319248   -5.146780   -2.596917
H        0.966631   -6.256250   -1.383053
C       -2.140180   -2.532728    2.531711
C       -1.639079   -1.974749    3.723028
C       -2.538333   -1.335941    4.583150
H       -2.164106   -0.895756    5.505719
C       -3.892545   -1.266307    4.288323
H       -4.575531   -0.769399    4.971415
C       -4.375866   -1.852742    3.123235
H       -5.439344   -1.808095    2.902620
C       -3.517975   -2.490442    2.225433
C       -0.179771   -2.084439    4.124180
H        0.339392   -2.672065    3.355710
C        0.496243   -0.716149    4.194873
H        0.483811   -0.218856    3.217152
H        1.539967   -0.811278    4.513223
H       -0.010215   -0.058902    4.911843
C       -0.029407   -2.823713    5.453920
H       -0.505586   -3.808435    5.429940
H       -0.485704   -2.262050    6.275969
H        1.026574   -2.966399    5.702044
C       -4.054893   -3.065858    0.927106
H       -3.359787   -3.842823    0.584546
C       -5.426062   -3.716038    1.079309
H       -5.440984   -4.453658    1.887250
H       -5.711857   -4.224046    0.154031
H       -6.207728   -2.979253    1.290798
C       -4.087403   -1.990029   -0.158929
H       -3.096593   -1.536065   -0.306463
H       -4.779279   -1.183194    0.112173
H       -4.414546   -2.405630   -1.117846
C        1.095015   -2.445783   -1.836693
C        0.401426   -2.335657   -3.057595
C        1.065758   -1.773872   -4.152114
H        0.543409   -1.685926   -5.102216
C        2.375178   -1.326332   -4.044736
H        2.882649   -0.904691   -4.907786
C        3.031523   -1.404434   -2.820773
H        4.049332   -1.031561   -2.741283
C        2.407385   -1.943348   -1.692416
C       -1.059266   -2.723774   -3.190827
H       -1.339864   -3.333481   -2.321679
C       -1.920480   -1.459177   -3.156205
H       -1.757056   -0.896626   -2.225833
H       -2.986390   -1.698187   -3.224117
H       -1.671252   -0.798975   -3.995942
C       -1.349761   -3.539637   -4.447244
H       -0.710304   -4.424939   -4.518943
H       -1.195782   -2.952439   -5.358378
H       -2.390436   -3.875717   -4.455349
C        3.123069   -1.999356   -0.354537
H        2.368901   -1.765807    0.418325
C        3.669818   -3.395213   -0.053430
H        2.875224   -4.141872    0.019051
H        4.213909   -3.401979    0.896046
H        4.365104   -3.716244   -0.837071
C        4.231817   -0.961538   -0.223998
H        3.877403    0.048060   -0.466650
H        5.081516   -1.182951   -0.879131
H        4.620245   -0.946593    0.799000
129
TS1b.log
C        0.774286    3.521155   -4.330004
C       -0.306681    4.379843   -4.536280
C       -1.577333    4.041971   -4.086305
C       -1.805497    2.836513   -3.391096
C       -0.712356    1.969717   -3.202744
C        0.552457    2.312353   -3.675012
H        1.764256    3.782621   -4.689081
H       -0.162358    5.320440   -5.063545
H       -2.426863    4.699112   -4.258132
H       -0.850022    1.021707   -2.687846
H        1.377947    1.619469   -3.518112
C       -3.382783    0.843651   -2.318353
H       -4.446428    0.961479   -2.444427
H       -2.819849    0.332701   -3.089431
H       -2.958167    0.964779   -1.333293
O       -3.034675    2.608856   -2.908859
O       -4.531674    3.291308   -0.183013
C       -4.451754    3.461488    1.238507
C       -5.761340    2.587923   -0.391405
C       -4.930958    2.131533    1.820830
H       -3.420116    3.734006    1.475899
H       -5.107910    4.293892    1.534347
C       -5.771084    1.511546    0.685871
H       -6.599065    3.292551   -0.269956
H       -5.767708    2.222835   -1.421105
H       -5.505337    2.276804    2.739148
H       -4.086794    1.480946    2.071796
H       -6.783897    1.250472    1.000925
H       -5.303247    0.588857    0.316636
O       -1.435100    3.463115   -0.272299
C       -0.183892    4.134275   -0.577763
C       -1.156343    2.232458    0.410170
C        0.915825    3.210492   -0.082761
H       -0.138401    4.314856   -1.658905
H       -0.191647    5.097088   -0.051529
C        0.217206    2.418058    1.016458
H       -1.960561    2.059472    1.134910
H       -1.155384    1.398798   -0.313486
H        1.795654    3.756330    0.263055
H        1.230004    2.540307   -0.891282
H        0.151100    3.003265    1.940074
H        0.708859    1.470454    1.249391
O       -3.272082    5.696827   -1.666553
C       -4.589642    6.060914   -2.138753
C       -2.318812    6.707370   -2.058582
C       -4.463627    7.478834   -2.663513
H       -4.879019    5.352791   -2.929628
H       -5.292179    5.954156   -1.305823
C       -3.013028    7.520849   -3.130516
H       -2.071403    7.317145   -1.178840
H       -1.412702    6.198317   -2.404067
H       -4.623643    8.201370   -1.856315
H       -5.183461    7.697528   -3.454501
H       -2.612501    8.532738   -3.217108
H       -2.907975    7.033358   -4.107040
Li       -3.049933    3.773480   -1.380932
Al       -3.858141   -1.644976   -1.516988
N       -4.656827   -2.952106   -0.330396
N       -2.814853   -2.992622   -2.434081
C       -4.562185   -4.290673   -0.418366
C       -3.796518   -4.927840   -1.400791
H       -3.816946   -6.011278   -1.397576
C       -2.929233   -4.326561   -2.322005
C       -5.275971   -5.140229    0.587045
H       -4.929053   -4.915864    1.601004
H       -5.124416   -6.201979    0.393519
H       -6.351266   -4.932661    0.584664
C       -2.082773   -5.216789   -3.180050
H       -1.025816   -4.942962   -3.103465
H       -2.346924   -5.110993   -4.237575
H       -2.197792   -6.264253   -2.901305
C       -5.305975   -2.370160    0.815716
C       -4.505949   -1.967407    1.903365
C       -5.129478   -1.334532    2.982814
H       -4.525936   -1.015268    3.830549
C       -6.500303   -1.114284    2.991478
H       -6.968929   -0.628595    3.842822
C       -7.272013   -1.515726    1.906730
H       -8.343867   -1.333796    1.915405
C       -6.695373   -2.141237    0.799562
C       -3.002486   -2.176732    1.929244
H       -2.720680   -2.764006    1.044553
C       -2.273780   -0.835507    1.837663
H       -2.585036   -0.276421    0.943717
H       -1.187246   -0.975017    1.788021
H       -2.487346   -0.208816    2.712497
C       -2.547603   -2.957306    3.159954
H       -3.049712   -3.925857    3.235015
H       -2.755134   -2.407923    4.084148
H       -1.469283   -3.140619    3.125013
C       -7.535741   -2.489135   -0.412691
H       -6.999401   -3.255927   -0.986114
C       -8.906676   -3.053619   -0.055577
H       -8.833192   -3.903616    0.629451
H       -9.427136   -3.390983   -0.956008
H       -9.546810   -2.302807    0.418633
C       -7.674228   -1.259204   -1.313285
H       -6.692678   -0.857138   -1.601968
H       -8.213130   -0.458586   -0.792954
H       -8.226071   -1.495568   -2.228244
C       -1.824631   -2.442514   -3.322905
C       -2.099561   -2.342893   -4.699905
C       -1.130649   -1.763633   -5.523738
H       -1.324498   -1.671342   -6.588814
C        0.071140   -1.303936   -5.004934
H        0.814016   -0.859902   -5.660988
C        0.313758   -1.387007   -3.639337
H        1.248597   -1.001147   -3.243680
C       -0.629688   -1.933873   -2.766167
C       -3.435550   -2.771929   -5.277060
H       -3.874406   -3.521306   -4.606672
C       -4.395689   -1.580923   -5.310106
H       -4.562425   -1.167992   -4.306268
H       -5.368971   -1.869278   -5.718923
H       -3.993912   -0.773011   -5.931392
C       -3.317356   -3.407150   -6.658769
H       -2.584817   -4.220075   -6.674508
H       -3.017497   -2.679191   -7.419096
H       -4.281393   -3.815505   -6.973903
C       -0.384289   -1.954137   -1.265422
H       -1.330012   -1.639957   -0.781951
C       -0.049894   -3.348550   -0.733056
H       -0.859765   -4.064740   -0.891758
H        0.147674   -3.312160    0.343962
H        0.849212   -3.741427   -1.220075
C        0.686184   -0.965892   -0.815610
H        0.508524    0.046090   -1.198627
H        1.684522   -1.273783   -1.143993
H        0.715207   -0.916152    0.277512
129
Int2b.log
C       -0.398668    1.338074   -3.315529
C       -1.435075    1.999308   -2.611156
C       -1.515660    1.967486   -1.240249
C       -0.527273    1.280103   -0.447749
C        0.375011    0.399908   -1.186505
C        0.514474    0.596436   -2.610631
H       -0.318094    1.439332   -4.392753
H       -2.165302    2.580789   -3.170458
H       -2.262899    2.557998   -0.713857
H        1.270492    0.106488   -0.631503
H        1.336908    0.107344   -3.129267
C       -2.203678   -1.504425   -2.449453
H       -2.702168   -2.481749   -2.412332
H       -1.983440   -1.305212   -3.501485
H       -2.948359   -0.761839   -2.145967
O       -0.440771    1.433290    0.806676
O       -2.359207    3.899572    1.503141
C       -2.586127    5.071767    2.306418
C       -3.337442    2.935514    1.928684
C       -3.073508    4.570940    3.670367
H       -1.642061    5.623605    2.343833
H       -3.336297    5.700303    1.808756
C       -3.374597    3.080169    3.439341
H       -4.305814    3.172256    1.462074
H       -2.999760    1.954754    1.577915
H       -3.960196    5.121797    3.992856
H       -2.309239    4.704984    4.439926
H       -4.328829    2.762753    3.866964
H       -2.594174    2.451149    3.880224
O        0.145108    3.571626    3.325451
C        1.212025    4.505454    3.568367
C        0.290956    2.460123    4.239660
C        2.360931    3.637141    4.032077
H        1.379764    5.050127    2.636117
H        0.904068    5.219199    4.347821
C        1.636729    2.643254    4.936014
H       -0.552946    2.460070    4.942263
H        0.235222    1.545463    3.639242
H        3.146434    4.195890    4.544734
H        2.810221    3.121942    3.174095
H        1.500657    3.071150    5.934143
H        2.173698    1.699123    5.057463
O        0.617335    4.302466    0.402374
C        0.157098    5.124944   -0.696374
C        1.877689    3.691617    0.057759
C        1.268537    5.100032   -1.732355
H       -0.775685    4.688128   -1.075213
H       -0.060649    6.125766   -0.309969
C        1.956572    3.768696   -1.451156
H        2.691724    4.253341    0.540221
H        1.869869    2.669551    0.458647
H        1.963587    5.931065   -1.573365
H        0.884796    5.178680   -2.751950
H        2.982132    3.722364   -1.823979
H        1.394113    2.944088   -1.903463
Li       -0.541541    3.171728    1.527448
Al       -0.614076   -1.519897   -1.314440
N       -0.940651   -2.315553    0.402044
N        0.770727   -2.746142   -1.857849
C       -0.868016   -3.659069    0.485520
C       -0.197963   -4.453449   -0.452480
H       -0.241711   -5.522581   -0.284751
C        0.674406   -4.027862   -1.465972
C       -1.503835   -4.356119    1.649722
H       -2.554500   -4.063923    1.744974
H       -1.030618   -4.075975    2.595289
H       -1.444651   -5.438653    1.541044
C        1.534070   -5.066889   -2.116961
H        2.589110   -4.778764   -2.103382
H        1.267736   -5.176310   -3.173088
H        1.424598   -6.035114   -1.629578
C       -1.355923   -1.615823    1.589793
C       -0.390123   -1.375308    2.588153
C       -0.802754   -0.769147    3.774657
H       -0.072808   -0.610014    4.567710
C       -2.120146   -0.366430    3.960024
H       -2.424394    0.100650    4.893655
C       -3.049950   -0.583308    2.952585
H       -4.085295   -0.279026    3.099328
C       -2.696759   -1.228066    1.762369
C        1.072083   -1.740807    2.414868
H        1.201445   -2.163519    1.410936
C        1.954675   -0.495757    2.510997
H        1.626713    0.282324    1.811191
H        3.001133   -0.746895    2.306690
H        1.920572   -0.070287    3.521742
C        1.530890   -2.793049    3.423338
H        0.966611   -3.725950    3.335056
H        1.414763   -2.434426    4.452104
H        2.588625   -3.034187    3.278079
C       -3.772685   -1.507718    0.732215
H       -3.319431   -2.074226   -0.089688
C       -4.908339   -2.352122    1.310977
H       -4.550535   -3.294803    1.735987
H       -5.642747   -2.593055    0.536997
H       -5.436783   -1.817449    2.107532
C       -4.332304   -0.208166    0.155770
H       -3.542506    0.423658   -0.266936
H       -4.844800    0.373356    0.931930
H       -5.060699   -0.412251   -0.635306
C        1.808751   -2.410983   -2.799794
C        1.587493   -2.567332   -4.182780
C        2.627569   -2.242397   -5.058459
H        2.468765   -2.358124   -6.128346
C        3.848651   -1.779133   -4.591516
H        4.647147   -1.543031   -5.288511
C        4.040374   -1.607742   -3.226500
H        4.993430   -1.231445   -2.864818
C        3.031572   -1.907277   -2.307540
C        0.262437   -3.016292   -4.768596
H       -0.415887   -3.270365   -3.943580
C       -0.368888   -1.872368   -5.565174
H       -0.448878   -0.958537   -4.967762
H       -1.371451   -2.141206   -5.911880
H        0.234748   -1.635965   -6.448390
C        0.405090   -4.244786   -5.667193
H        0.865738   -5.094368   -5.154612
H        1.023072   -4.023853   -6.543802
H       -0.573350   -4.568087   -6.033594
C        3.276614   -1.679930   -0.826591
H        2.298058   -1.599247   -0.336357
C        3.990974   -2.863025   -0.172799
H        3.383987   -3.773626   -0.205013
H        4.207369   -2.651311    0.880109
H        4.942921   -3.075040   -0.671409
C        4.036385   -0.379052   -0.569873
H        3.573865    0.470297   -1.086842
H        5.075959   -0.439427   -0.906420
H        4.062724   -0.151005    0.499685
128
Int2c.log
C        4.503544    3.833454   -2.514364
C        3.445446    4.717485   -2.726345
C        2.130911    4.262282   -2.710144
C        1.874147    2.910282   -2.474475
C        2.921158    2.013370   -2.267980
C        4.231902    2.485553   -2.291471
H        5.528220    4.191190   -2.533163
H        3.642320    5.769152   -2.918275
H        1.294240    4.932516   -2.883547
H        2.722440    0.959834   -2.093481
H        5.044929    1.781583   -2.128892
C        0.269182    1.132368   -2.588618
H       -0.805085    1.062652   -2.761359
H        0.816377    0.730821   -3.448323
H        0.512138    0.550943   -1.685894
O        0.547360    2.538556   -2.419620
O       -1.547735    2.824791    0.614422
C       -1.448497    3.467695    1.897897
C       -2.586861    1.826222    0.709240
C       -1.979066    2.468158    2.933288
H       -0.394542    3.736243    2.037116
H       -2.036947    4.398260    1.879939
C       -2.434929    1.264407    2.101531
H       -3.563311    2.308383    0.544357
H       -2.391789    1.081387   -0.072964
H       -2.806667    2.905175    3.499608
H       -1.210334    2.184269    3.659716
H       -3.348501    0.800254    2.478454
H       -1.667547    0.477004    2.078861
O        1.473700    2.788024    0.613860
C        2.667628    3.540860    0.897021
C        1.466749    1.563573    1.388149
C        3.550835    2.613804    1.709323
H        3.108892    3.860719   -0.054109
H        2.385048    4.435038    1.474479
C        2.523769    1.765496    2.451408
H        0.448185    1.410156    1.760942
H        1.695644    0.718702    0.720443
H        4.233432    3.155870    2.367596
H        4.151811    1.984359    1.042671
H        2.109105    2.316868    3.305199
H        2.921108    0.819701    2.825543
O       -0.215982    5.093233   -0.687484
C       -1.443157    5.591220   -1.258942
C        0.591933    6.187389   -0.223787
C       -1.505446    7.053896   -0.865034
H       -1.396420    5.462160   -2.350061
H       -2.264722    4.980491   -0.870671
C       -0.028082    7.429730   -0.832567
H        0.556591    6.213113    0.875870
H        1.626113    6.000433   -0.535204
H       -1.947742    7.162811    0.131730
H       -2.095300    7.653043   -1.561540
H        0.182792    8.332912   -0.256362
H        0.348699    7.583653   -1.850569
Li       -0.029351    3.143511   -0.540654
Al       -0.733625   -1.652539    0.083725
N       -1.483379   -2.940255    1.276442
N        0.250864   -2.971040   -0.941940
C       -1.413326   -4.339969    1.234835
C       -0.645004   -4.940173    0.160944
H       -0.652406   -6.026461    0.158649
C        0.114478   -4.346991   -0.804580
C       -2.013705   -5.147064    2.159110
H       -1.912455   -6.223269    2.075644
H       -2.591583   -4.759438    2.989445
C        0.882461   -5.230463   -1.749568
H        1.955041   -4.998521   -1.729165
H        0.570359   -5.103000   -2.793605
H        0.754128   -6.282194   -1.486380
C       -2.160156   -2.405499    2.405946
C       -1.424289   -2.088287    3.567713
C       -2.071927   -1.454338    4.631890
H       -1.500096   -1.183600    5.518877
C       -3.434646   -1.182335    4.582317
H       -3.927431   -0.696127    5.421139
C       -4.166037   -1.555350    3.459790
H       -5.237208   -1.359541    3.425691
C       -3.549833   -2.170865    2.366273
C        0.052044   -2.417377    3.664219
H        0.287962   -3.092181    2.832697
C        0.898988   -1.159516    3.485186
H        0.694441   -0.707960    2.504595
H        1.971892   -1.386860    3.541115
H        0.672407   -0.408271    4.255070
C        0.397746   -3.140621    4.961454
H       -0.207721   -4.044214    5.076178
H        0.230999   -2.509558    5.842595
H        1.452371   -3.436686    4.969440
C       -4.363826   -2.548172    1.146959
H       -3.737726   -3.207483    0.536013
C       -5.631287   -3.314888    1.509728
H       -5.395802   -4.205116    2.100157
H       -6.158379   -3.638815    0.606112
H       -6.332076   -2.702069    2.089347
C       -4.687855   -1.306626    0.316760
H       -3.765533   -0.803254   -0.001803
H       -5.280649   -0.587023    0.897899
H       -5.261259   -1.562867   -0.581523
C        1.126551   -2.474193   -1.935728
C        0.733175   -2.436043   -3.293363
C        1.617408   -1.922982   -4.246724
H        1.317832   -1.895456   -5.292797
C        2.870449   -1.446987   -3.881305
H        3.552725   -1.059069   -4.633751
C        3.244268   -1.461638   -2.540703
H        4.224925   -1.080480   -2.262342
C        2.388083   -1.952590   -1.550725
C       -0.657580   -2.881481   -3.703361
H       -1.028926   -3.565232   -2.932033
C       -1.603807   -1.680798   -3.723777
H       -1.636198   -1.194981   -2.738719
H       -2.624036   -1.982758   -3.984883
H       -1.273990   -0.937278   -4.461557
C       -0.688233   -3.618233   -5.037867
H        0.019668   -4.453512   -5.057426
H       -0.442107   -2.958694   -5.878035
H       -1.687781   -4.019806   -5.231044
C        2.794308   -1.941735   -0.086882
H        1.909517   -1.594948    0.475802
C        3.132188   -3.336524    0.440590
H        2.273261   -4.009490    0.385566
H        3.443568   -3.284597    1.490292
H        3.957609   -3.779403   -0.129864
C        3.935117   -0.978501    0.218628
H        3.744156    0.027562   -0.176380
H        4.886963   -1.321671   -0.204398
H        4.081227   -0.894485    1.301522
128
TS2c.log
C        1.002576    3.613902   -4.108155
C       -0.029278    4.512778   -4.380231
C       -1.354474    4.162179   -4.148002
C       -1.690380    2.899635   -3.620241
C       -0.645192    1.994992   -3.359713
C        0.676266    2.353722   -3.609871
H        2.036764    3.885007   -4.296069
H        0.196593    5.497363   -4.785738
H       -2.164284    4.853018   -4.373178
H       -0.860396    1.003595   -2.971004
H        1.461239    1.626776   -3.405617
C       -3.386382    1.002253   -2.701820
H       -4.442301    1.047551   -2.924535
H       -2.786355    0.348812   -3.325611
H       -3.090197    1.126575   -1.670417
O       -2.984208    2.654678   -3.357598
O       -4.660611    3.128844   -0.405432
C       -4.495850    3.636915    0.932144
C       -5.662450    2.098212   -0.324775
C       -4.855539    2.484034    1.882374
H       -3.460043    3.982439    1.013757
H       -5.159561    4.502876    1.067597
C       -5.325054    1.362104    0.949049
H       -6.659885    2.563985   -0.289726
H       -5.586581    1.480305   -1.223030
H       -5.647779    2.786072    2.573596
H       -4.003046    2.172320    2.494841
H       -6.161812    0.785575    1.348299
H       -4.519149    0.644120    0.744635
O       -1.665766    3.184875   -0.511626
C       -0.403111    3.886711   -0.494973
C       -1.530246    1.939709    0.195689
C        0.566174    2.978029    0.243835
H       -0.102638    4.096610   -1.529116
H       -0.560854    4.838280    0.032480
C       -0.361891    2.152911    1.130207
H       -2.490623    1.731234    0.679285
H       -1.319860    1.125874   -0.518677
H        1.324220    3.536017    0.797630
H        1.081959    2.323493   -0.468894
H       -0.677295    2.725451    2.011496
H        0.079530    1.214493    1.473212
O       -3.352887    5.535088   -1.820482
C       -4.523715    5.960903   -2.549623
C       -2.323180    6.539033   -1.919932
C       -4.315742    7.437280   -2.821711
H       -4.587797    5.378811   -3.480783
H       -5.401219    5.731782   -1.937149
C       -2.801169    7.513374   -2.979061
H       -2.214256    7.021764   -0.938543
H       -1.382424    6.039878   -2.176862
H       -4.641215    8.035207   -1.963334
H       -4.864103    7.783682   -3.700161
H       -2.395977    8.517908   -2.839808
H       -2.502880    7.166539   -3.975618
Li       -3.214324    3.574227   -1.672382
Al       -3.918770   -1.573920   -1.523919
N       -4.627486   -2.800525   -0.284761
N       -2.839389   -2.816899   -2.475940
C       -4.528132   -4.203792   -0.323807
C       -3.728865   -4.794114   -1.381167
H       -3.725671   -5.880171   -1.382261
C       -2.945504   -4.196089   -2.323697
C       -5.124020   -5.015645    0.596577
H       -4.997727   -6.089443    0.520356
H       -5.722707   -4.637283    1.415956
C       -2.123530   -5.065452   -3.232750
H       -1.055361   -4.828375   -3.148732
H       -2.378608   -4.924970   -4.290206
H       -2.260582   -6.120139   -2.987440
C       -5.273674   -2.281816    0.873059
C       -4.506745   -2.020675    2.029506
C       -5.131285   -1.460765    3.146812
H       -4.538713   -1.237717    4.033054
C       -6.497929   -1.202146    3.150351
H       -6.972715   -0.777687    4.031741
C       -7.253974   -1.500329    2.022456
H       -8.325834   -1.307960    2.026652
C       -6.662580   -2.043800    0.877217
C       -3.021221   -2.320725    2.060130
H       -2.801939   -2.963780    1.200178
C       -2.212918   -1.035403    1.889458
H       -2.465706   -0.549992    0.936255
H       -1.133483   -1.235447    1.890036
H       -2.422971   -0.318314    2.695457
C       -2.602387   -3.075516    3.316669
H       -3.185597   -3.993546    3.431049
H       -2.736125   -2.475383    4.224413
H       -1.543644   -3.351694    3.264035
C       -7.505980   -2.344057   -0.342961
H       -6.899314   -2.971892   -1.004801
C       -8.773854   -3.119270    0.000104
H       -8.537363   -4.041723    0.538196
H       -9.318330   -3.389634   -0.910478
H       -9.459636   -2.532830    0.622887
C       -7.835962   -1.051655   -1.089950
H       -6.918226   -0.535240   -1.401570
H       -8.405709   -0.363238   -0.451568
H       -8.433957   -1.247738   -1.986856
C       -1.872933   -2.304313   -3.382932
C       -2.152651   -2.233573   -4.765337
C       -1.188962   -1.701467   -5.626427
H       -1.402402   -1.637480   -6.691210
C        0.034628   -1.255349   -5.146597
H        0.776591   -0.848747   -5.828900
C        0.298470   -1.309492   -3.782857
H        1.252506   -0.940195   -3.414275
C       -0.644680   -1.806918   -2.879653
C       -3.501581   -2.667651   -5.306096
H       -3.936923   -3.370696   -4.586742
C       -4.445300   -1.467401   -5.386689
H       -4.599507   -1.024372   -4.395100
H       -5.424721   -1.758760   -5.781327
H       -4.034697   -0.688299   -6.040350
C       -3.409717   -3.375137   -6.653881
H       -2.697067   -4.206156   -6.629056
H       -3.095452   -2.695857   -7.454234
H       -4.386039   -3.776706   -6.942343
C       -0.372651   -1.795566   -1.384907
H       -1.300437   -1.437678   -0.903267
C       -0.089094   -3.188980   -0.821950
H       -0.937141   -3.865304   -0.952539
H        0.126758   -3.133976    0.251758
H        0.785603   -3.631686   -1.313249
C        0.742951   -0.839049   -0.978049
H        0.599275    0.168388   -1.389010
H        1.725340   -1.192449   -1.312516
H        0.789903   -0.758012    0.113809
128
Int3c.log
C        4.072582    3.344073   -2.713153
C        3.116795    4.347474   -2.889629
C        1.779585    4.122128   -2.586248
C        1.318415    2.880641   -2.059887
C        2.307258    1.859717   -1.946447
C        3.640140    2.094253   -2.261417
H        5.117281    3.520036   -2.951486
H        3.419739    5.322316   -3.272505
H        1.036336    4.902926   -2.743931
H        1.987102    0.870295   -1.615927
H        4.360112    1.281618   -2.151789
C       -0.833590   -0.038122   -0.178422
H       -1.821252    0.196758   -0.591949
H       -0.127423    0.474907   -0.842625
H       -0.781141    0.466641    0.792951
O        0.087604    2.706865   -1.679539
O       -1.571293    3.155865    1.142904
C       -1.504098    3.238614    2.566740
C       -2.833959    2.548344    0.847258
C       -2.032756    1.893421    3.036400
H       -0.465580    3.457240    2.829973
H       -2.138009    4.068648    2.919233
C       -3.094758    1.545001    1.978247
H       -3.608053    3.330670    0.819922
H       -2.751043    2.107571   -0.149528
H       -2.433632    1.921011    4.052871
H       -1.230690    1.144554    3.027917
H       -4.110678    1.647306    2.371269
H       -2.988366    0.509144    1.644082
O        1.514895    3.247774    1.145231
C        2.828992    3.814618    0.917331
C        1.671644    1.897306    1.596280
C        3.831453    2.780845    1.417580
H        2.948465    4.029774   -0.151618
H        2.872453    4.754141    1.482728
C        2.990843    1.899935    2.336209
H        0.797327    1.653507    2.210306
H        1.694345    1.211845    0.731064
H        4.689974    3.237288    1.915615
H        4.204970    2.193524    0.570943
H        2.868656    2.360924    3.323593
H        3.404874    0.898696    2.476786
O       -0.183365    5.581243   -0.202506
C       -1.263334    5.867837   -1.111563
C        0.868082    6.550176   -0.382152
C       -1.097876    7.329160   -1.473113
H       -1.174251    5.207644   -1.988209
H       -2.198428    5.633290   -0.593149
C        0.420613    7.463008   -1.513808
H        0.990263    7.092418    0.565114
H        1.800124    6.020273   -0.611028
H       -1.520742    7.966914   -0.688563
H       -1.581494    7.589037   -2.417556
H        0.771852    8.489705   -1.386601
H        0.806828    7.095553   -2.471303
Li       -0.045217    3.571063   -0.073736
Al       -0.617634   -1.950983   -0.039558
N       -1.430414   -3.036967    1.147068
N        0.342214   -3.058602   -1.103165
C       -1.313785   -4.445132    1.115269
C       -0.502965   -5.029320    0.058537
H       -0.476579   -6.114300    0.078542
C        0.251734   -4.443328   -0.915071
C       -1.915205   -5.242122    2.036518
H       -1.796292   -6.316799    1.975406
H       -2.514433   -4.844337    2.846686
C        1.069221   -5.307197   -1.827963
H        2.132633   -5.044869   -1.770708
H        0.786828   -5.185315   -2.880108
H        0.958483   -6.359570   -1.563429
C       -2.142667   -2.462446    2.243972
C       -1.430108   -2.074699    3.396646
C       -2.118691   -1.413988    4.417484
H       -1.575662   -1.084949    5.301880
C       -3.485170   -1.177645    4.322059
H       -4.006022   -0.660049    5.123975
C       -4.187587   -1.622506    3.207928
H       -5.260693   -1.452768    3.146100
C       -3.536405   -2.276497    2.158863
C        0.052635   -2.364631    3.529089
H        0.303759   -3.120383    2.775235
C        0.888141   -1.118165    3.237189
H        0.669889   -0.703102    2.243739
H        1.962134   -1.336966    3.275413
H        0.683733   -0.323218    3.966948
C        0.409662   -2.949774    4.891324
H       -0.183787   -3.843972    5.101709
H        0.240355   -2.234801    5.704274
H        1.467207   -3.230769    4.922848
C       -4.305454   -2.745888    0.941242
H       -3.687153   -3.499782    0.441343
C       -5.629611   -3.409173    1.304233
H       -5.481718   -4.227550    2.014856
H       -6.108641   -3.821226    0.410751
H       -6.337696   -2.701382    1.749815
C       -4.527244   -1.590137   -0.035185
H       -3.579424   -1.133956   -0.345570
H       -5.131041   -0.797690    0.424995
H       -5.047229   -1.924718   -0.939103
C        1.263476   -2.527951   -2.057686
C        0.907976   -2.478560   -3.419909
C        1.831617   -1.963598   -4.331543
H        1.575470   -1.919529   -5.386809
C        3.069168   -1.496819   -3.908269
H        3.775958   -1.094058   -4.628272
C        3.390369   -1.509830   -2.557071
H        4.347681   -1.108686   -2.237100
C        2.494665   -2.005181   -1.606636
C       -0.479956   -2.902276   -3.860783
H       -0.806127   -3.719823   -3.205716
C       -1.464243   -1.747791   -3.660296
H       -1.492639   -1.415855   -2.616004
H       -2.481138   -2.038782   -3.944853
H       -1.176470   -0.877428   -4.259557
C       -0.538138   -3.408641   -5.296519
H        0.198052   -4.197892   -5.479740
H       -0.352451   -2.607625   -6.020207
H       -1.529789   -3.813873   -5.518377
C        2.818500   -1.950595   -0.122931
H        1.903855   -1.600539    0.394240
C        3.160895   -3.320997    0.462933
H        2.335188   -4.031073    0.371713
H        3.407080   -3.234730    1.527408
H        4.034488   -3.745097   -0.045159
C        3.911093   -0.945934    0.218991
H        3.692203    0.051356   -0.180903
H        4.885069   -1.258633   -0.173491
H        4.020187   -0.866853    1.305580
162
Int1d.log
Al       -1.473640   -3.587488   -0.080135
N       -2.416357   -2.386037    1.277396
N       -1.610112   -2.042807   -1.413148
C       -2.701763   -1.080533    1.179133
C       -2.406582   -0.308925    0.048490
H       -2.638655    0.747557    0.115817
C       -1.958086   -0.768771   -1.197890
C       -3.432337   -0.381922    2.293452
H       -4.504318   -0.608364    2.248793
H       -3.309761    0.700957    2.214582
H       -3.087111   -0.709100    3.278463
C       -1.889391    0.231798   -2.317650
H       -2.363638   -0.149739   -3.227580
H       -0.844297    0.450780   -2.567566
H       -2.360770    1.175474   -2.032806
C       -2.999890   -3.098904    2.377587
C       -4.370026   -3.427327    2.330650
C       -4.928032   -4.115102    3.410785
H       -5.983321   -4.378997    3.383780
C       -4.156526   -4.479357    4.505295
H       -4.607451   -5.009947    5.339549
C       -2.797995   -4.186295    4.518215
H       -2.192235   -4.502369    5.362825
C       -2.191548   -3.505876    3.460187
C       -5.222831   -3.140375    1.108036
H       -4.697562   -2.413037    0.476261
C       -5.386641   -4.421265    0.287502
H       -4.414429   -4.841402    0.000986
H       -5.960988   -4.233396   -0.627318
H       -5.916452   -5.187005    0.865669
C       -6.586970   -2.548436    1.451247
H       -6.502402   -1.652966    2.075943
H       -7.216794   -3.264213    1.990688
H       -7.124789   -2.271818    0.538528
C       -0.703309   -3.220407    3.458674
H       -0.358326   -3.391522    2.429705
C       -0.385961   -1.762956    3.792757
H       -0.834593   -1.061087    3.083385
H        0.699811   -1.599942    3.773182
H       -0.743164   -1.503161    4.797867
C        0.099844   -4.146805    4.361855
H       -0.106495   -5.200623    4.149488
H       -0.109756   -3.969240    5.423356
H        1.170691   -3.977643    4.209786
C       -1.327002   -2.444445   -2.761181
C       -0.065592   -2.199155   -3.336762
C        0.160734   -2.628119   -4.646762
H        1.133431   -2.447936   -5.100032
C       -0.825586   -3.283745   -5.370332
H       -0.631878   -3.607949   -6.389309
C       -2.058113   -3.538874   -4.781031
H       -2.820547   -4.068745   -5.345618
C       -2.331628   -3.136353   -3.472238
C        1.053127   -1.543513   -2.554090
H        0.610318   -1.071844   -1.671137
C        2.045378   -2.599692   -2.067120
H        1.546103   -3.381744   -1.485135
H        2.820392   -2.150755   -1.432573
H        2.544704   -3.081289   -2.916148
C        1.770965   -0.448183   -3.335159
H        1.073742    0.303424   -3.722503
H        2.332593   -0.846072   -4.188662
H        2.488647    0.079683   -2.693908
C       -3.682289   -3.417240   -2.838919
H       -3.504353   -3.601434   -1.767721
C       -4.617204   -2.210728   -2.931521
H       -4.214149   -1.337917   -2.409230
H       -5.591487   -2.440371   -2.483821
H       -4.788958   -1.929113   -3.977242
C       -4.359886   -4.663737   -3.392414
H       -3.694409   -5.531514   -3.360466
H       -4.688954   -4.527325   -4.428715
H       -5.251711   -4.901165   -2.804108
O        1.023258   -2.184600    0.903757
C        1.059721   -0.770478    0.816650
H        1.847960   -0.431435    0.130310
H        0.092538   -0.454697    0.426246
H        1.211874   -0.305245    1.800925
C        2.145724   -2.808086    1.367775
C        2.089005   -4.204330    1.437036
C        3.302119   -2.130670    1.760987
C        3.179225   -4.911773    1.921662
H        1.178685   -4.701335    1.104521
C        4.387122   -2.859234    2.248609
H        3.363437   -1.050546    1.685848
C        4.333750   -4.245321    2.337524
H        3.125546   -5.995676    1.976098
H        5.282312   -2.325557    2.558916
H        5.182579   -4.803902    2.720000
Al        0.942528    2.546457   -0.530873
N        0.897515    3.834993    1.015265
N        2.220941    3.803552   -1.448710
C        1.317796    5.105985    1.062547
C        2.099616    5.677232    0.051839
H        2.418056    6.701758    0.208305
C        2.599796    5.035312   -1.089486
C        0.990623    5.954765    2.257315
H       -0.088963    6.123048    2.334746
H        1.485485    6.925579    2.204300
H        1.287931    5.455816    3.185091
C        3.626139    5.771373   -1.903063
H        3.438569    5.676191   -2.976354
H        4.622873    5.349328   -1.728301
H        3.658577    6.828680   -1.634948
C        0.214285    3.278631    2.146349
C       -1.165402    3.503753    2.313787
C       -1.823259    2.851766    3.360233
H       -2.892327    3.006650    3.493922
C       -1.140131    2.003336    4.218475
H       -1.668543    1.494140    5.020278
C        0.223101    1.793167    4.043082
H        0.741252    1.117187    4.716416
C        0.929101    2.414172    3.009387
C       -1.959046    4.386425    1.368308
H       -1.250742    4.972890    0.771029
C       -2.771335    3.537957    0.390750
H       -2.116235    2.885239   -0.199706
H       -3.341880    4.166996   -0.300667
H       -3.484049    2.898112    0.926236
C       -2.862646    5.368980    2.109854
H       -2.307929    5.962961    2.843853
H       -3.665130    4.854310    2.648706
H       -3.339454    6.059420    1.407478
C        2.413447    2.139798    2.803948
H        2.537542    1.861214    1.740370
C        3.300993    3.361715    3.059672
H        3.126574    4.175907    2.354833
H        4.356825    3.082484    2.973738
H        3.146273    3.745363    4.074871
C        2.940476    0.985357    3.649734
H        2.352962    0.068220    3.544417
H        2.954191    1.248661    4.713577
H        3.971307    0.751103    3.364757
C        2.858722    3.198607   -2.582276
C        4.139210    2.629146   -2.436044
C        4.731191    2.037259   -3.554020
H        5.717989    1.590016   -3.459981
C        4.073511    1.996859   -4.776538
H        4.550518    1.535131   -5.636540
C        2.791479    2.520441   -4.890473
H        2.268086    2.448432   -5.839854
C        2.153421    3.116611   -3.800517
C        4.824089    2.558521   -1.083193
H        4.383917    3.325121   -0.431695
C        4.535328    1.200970   -0.436657
H        3.453223    1.026352   -0.355763
H        4.967278    1.135875    0.569296
H        4.949646    0.381689   -1.036587
C        6.325192    2.819115   -1.148882
H        6.554451    3.764258   -1.651811
H        6.854339    2.024899   -1.685812
H        6.750507    2.861218   -0.141505
C        0.737499    3.649361   -3.913991
H        0.235478    3.411118   -2.960235
C        0.708859    5.169204   -4.076740
H        1.146121    5.683379   -3.216441
H       -0.319450    5.528432   -4.187467
H        1.265377    5.473764   -4.970838
C       -0.073774    2.982932   -5.018112
H       -0.026857    1.890537   -4.960254
H        0.270749    3.279567   -6.015179
H       -1.124815    3.277180   -4.942425
162
TS1d.log
Al       11.136282    2.770524    4.113303
N        9.883184    3.855425    5.335330
N       10.664746    4.059505    2.598228
C        9.473383    5.109644    5.127006
C        9.699490    5.813279    3.932702
H        9.368217    6.845321    3.917607
C       10.188850    5.301562    2.721748
C        8.690732    5.837099    6.188080
H        7.625747    5.583830    6.135064
H        8.784296    6.917971    6.054181
H        9.028596    5.572030    7.194266
C       10.214172    6.234506    1.541707
H        9.744373    5.792334    0.657527
H       11.255105    6.448092    1.264563
H        9.724103    7.184143    1.772641
C        9.310591    3.162360    6.452465
C        7.952309    2.785372    6.412561
C        7.407293    2.133424    7.521858
H        6.361599    1.833122    7.497218
C        8.177852    1.845318    8.639011
H        7.735103    1.342170    9.494463
C        9.527763    2.176394    8.644626
H       10.139302    1.917573    9.504592
C       10.118950    2.824061    7.559115
C        7.100099    2.959656    5.169044
H        7.604315    3.655912    4.487850
C        6.987534    1.617183    4.444914
H        7.975177    1.217683    4.186681
H        6.404620    1.717174    3.521844
H        6.486299    0.876514    5.078777
C        5.711446    3.522447    5.460875
H        5.753310    4.458258    6.028227
H        5.101735    2.819173    6.038720
H        5.174616    3.719928    4.527133
C       11.596056    3.146658    7.541250
H       11.945989    2.886203    6.533380
C       11.871727    4.634779    7.736061
H       11.360772    5.258570    6.996662
H       12.947378    4.829315    7.640722
H       11.556184    4.965187    8.734309
C       12.428921    2.326948    8.515658
H       12.254196    1.253276    8.395019
H       12.218931    2.588541    9.560004
H       13.493024    2.514005    8.338039
C       10.916759    3.560975    1.276254
C       12.166417    3.754376    0.658698
C       12.357317    3.267025   -0.636019
H       13.322026    3.414937   -1.118352
C       11.344606    2.593906   -1.304492
H       11.504708    2.225746   -2.314407
C       10.131490    2.367416   -0.664640
H        9.353997    1.809065   -1.179321
C        9.896766    2.828166    0.632912
C       13.306798    4.416706    1.396221
H       12.881883    4.858074    2.298922
C       14.329201    3.375138    1.848205
H       13.855993    2.591566    2.450383
H       15.115219    3.833297    2.461975
H       14.807948    2.895905    0.985844
C       13.977597    5.530375    0.602072
H       13.255735    6.278524    0.254967
H       14.502947    5.150932   -0.282785
H       14.722285    6.056389    1.214257
C        8.583950    2.538283    1.336502
H        8.810120    2.461928    2.410544
C        7.575054    3.675464    1.168818
H        7.936076    4.614029    1.600458
H        6.629455    3.429687    1.667159
H        7.356040    3.852376    0.108776
C        7.966693    1.212745    0.906472
H        8.683494    0.390570    0.990746
H        7.606202    1.242880   -0.127994
H        7.104316    0.973220    1.535794
O       12.901850    4.013778    4.699820
C       13.014792    5.929479    4.451747
H       13.909692    5.865372    3.851964
H       12.048870    5.965642    3.981289
H       13.083661    6.226792    5.493596
C       14.038033    3.489923    5.216092
C       14.204188    2.091243    5.312893
C       15.095668    4.294015    5.683055
C       15.359407    1.542112    5.851098
H       13.400563    1.453080    4.955887
C       16.250595    3.727723    6.218725
H       15.027118    5.374887    5.635968
C       16.398691    2.349321    6.312325
H       15.443853    0.459438    5.907911
H       17.042847    4.388373    6.566844
H       17.300020    1.912898    6.732059
Al       13.161788    8.561315    3.831904
N       13.135303    9.830850    5.340932
N       14.465119    9.716280    2.880163
C       13.586355   11.092595    5.367920
C       14.368290   11.630246    4.340045
H       14.700895   12.653519    4.471092
C       14.845721   10.960722    3.206364
C       13.284606   11.964157    6.551172
H       12.210399   12.166052    6.623497
H       13.809192   12.918143    6.485508
H       13.564571   11.468687    7.485850
C       15.846076   11.684584    2.351324
H       15.621572   11.578846    1.286356
H       16.848132   11.264570    2.495215
H       15.886058   12.744306    2.607372
C       12.457061    9.306795    6.493025
C       11.084573    9.558174    6.673505
C       10.439044    8.947136    7.752188
H        9.373757    9.114094    7.898275
C       11.132511    8.127999    8.630578
H       10.613854    7.653700    9.459337
C       12.491060    7.897893    8.441635
H       13.015290    7.239606    9.127463
C       13.181969    8.466898    7.369522
C       10.296370   10.437614    5.720130
H       11.010148   11.005691    5.111310
C        9.464405    9.594192    4.755676
H       10.097188    8.898782    4.190372
H        8.927253   10.226190    4.040704
H        8.720176    8.998418    5.297983
C        9.414223   11.444583    6.454496
H        9.984083   12.040585    7.175114
H        8.608995   10.949703    7.007369
H        8.941899   12.131646    5.745939
C       14.657384    8.167994    7.138099
H       14.762805    7.899294    6.070361
C       15.570651    9.371772    7.387549
H       15.397976   10.196253    6.693624
H       16.619095    9.074160    7.278849
H       15.442016    9.749491    8.408502
C       15.173742    6.990934    7.956542
H       14.563852    6.090867    7.840877
H       15.215201    7.236546    9.023731
H       16.191993    6.738514    7.645226
C       15.072983    9.119777    1.721412
C       16.363672    8.564602    1.830251
C       16.944686    8.021291    0.682362
H       17.939410    7.587579    0.742284
C       16.270068    8.022995   -0.531873
H       16.740236    7.600881   -1.415543
C       14.982783    8.538759   -0.609961
H       14.449623    8.500151   -1.555620
C       14.351341    9.083498    0.510983
C       17.078448    8.486544    3.167934
H       16.714724    9.305994    3.803038
C       16.709678    7.180522    3.874752
H       15.625531    7.105435    4.024496
H       17.186643    7.105847    4.859246
H       17.013081    6.306764    3.285739
C       18.592364    8.629828    3.058039
H       18.879892    9.525539    2.498127
H       19.048953    7.768372    2.559901
H       19.041147    8.694867    4.053522
C       12.930187    9.611984    0.430564
H       12.430142    9.316502    1.370764
C       12.880516   11.138474    0.349670
H       13.293761   11.617615    1.241171
H       11.847548   11.484363    0.241137
H       13.443035   11.498386   -0.519729
C       12.122387    9.005243   -0.710296
H       12.178915    7.912078   -0.722309
H       12.462157    9.367578   -1.686945
H       11.068999    9.284580   -0.614604
89
Int1e.log
Al        0.783401   -0.303041    0.432368
O       -2.408839   -0.208879    1.074459
N        0.375699    1.486523   -0.455073
N        0.093229   -1.201661   -1.254234
C       -0.300675    1.723688   -1.583528
C       -0.854900    0.704587   -2.371294
H       -1.434985    1.022341   -3.230936
C       -0.621912   -0.671720   -2.252656
C       -0.450149    3.130951   -2.091717
H       -1.244502    3.196030   -2.837728
H        0.480408    3.463426   -2.566411
H       -0.652575    3.839000   -1.283609
C       -1.193520   -1.561807   -3.320961
H       -0.424595   -2.210980   -3.751411
H       -1.652013   -0.978497   -4.121122
H       -1.954424   -2.230377   -2.901977
C        1.047986    2.594303    0.161402
C        2.256120    3.063151   -0.391387
C        2.897087    4.138172    0.228941
H        3.833447    4.507641   -0.183988
C        2.367470    4.728729    1.367788
H        2.877133    5.566741    1.835297
C        1.194824    4.229789    1.922216
H        0.801349    4.678301    2.829878
C        0.518535    3.154189    1.342981
C        2.914554    2.379449   -1.575495
H        2.175221    1.728215   -2.059166
C        4.054186    1.484724   -1.084935
H        4.833015    2.080910   -0.596057
H        4.517810    0.944674   -1.918686
H        3.700084    0.746897   -0.353997
C        3.421253    3.360255   -2.629315
H        2.636066    4.044766   -2.967111
H        3.797286    2.821434   -3.505059
H        4.246487    3.972866   -2.250652
C       -0.748371    2.596871    1.961099
H       -0.692369    1.502892    1.857134
C       -2.003531    3.049375    1.215573
H       -2.089392    4.142699    1.219478
H       -2.898359    2.642976    1.702672
H       -2.008648    2.712084    0.175060
C       -0.889192    2.900484    3.446389
H       -0.004249    2.589109    4.010293
H       -1.752692    2.366804    3.855064
H       -1.050179    3.968782    3.632214
C        0.445206   -2.589886   -1.335783
C       -0.462637   -3.589421   -0.939736
C       -0.060206   -4.924227   -1.027615
H       -0.750628   -5.706796   -0.720208
C        1.203697   -5.265192   -1.488006
H        1.497876   -6.309048   -1.553778
C        2.100469   -4.265513   -1.845604
H        3.096933   -4.538468   -2.181745
C        1.749403   -2.916334   -1.767444
C       -1.820563   -3.247441   -0.361904
H       -2.030475   -2.198227   -0.596224
C       -1.785849   -3.363866    1.161382
H       -1.573018   -4.394601    1.467691
H       -2.743476   -3.067648    1.604219
H       -1.007569   -2.720714    1.587333
C       -2.946960   -4.095589   -0.945818
H       -2.970349   -4.054795   -2.040323
H       -3.918661   -3.754129   -0.574170
H       -2.850401   -5.149186   -0.662354
C        2.740632   -1.829876   -2.144623
H        2.554334   -0.976493   -1.473219
C        2.523408   -1.325698   -3.571922
H        2.635474   -2.142008   -4.295223
H        3.258738   -0.552940   -3.825251
H        1.529737   -0.888435   -3.707460
C        4.191889   -2.244653   -1.940560
H        4.361630   -2.638276   -0.934054
H        4.854220   -1.385244   -2.082281
H        4.505203   -3.009395   -2.659953
C       -2.799055   -0.178959    2.386591
C       -1.808690   -0.489881    3.324673
H       -0.808733   -0.726574    2.963216
C       -2.110782   -0.468757    4.677831
H       -1.332683   -0.707150    5.397634
C       -3.395960   -0.141712    5.114645
H       -3.628426   -0.125761    6.174962
C       -4.374860    0.162575    4.176598
H       -5.380082    0.418006    4.500885
C       -4.089664    0.144821    2.810368
H       -4.868631    0.385081    2.094948
C       -3.417937    0.004846    0.105746
H       -3.871549    0.999662    0.206857
H       -4.206982   -0.756806    0.177966
H       -2.925065   -0.060540   -0.866324
89
TS1e.log
Al       11.886360   10.474886   11.885283
O       10.151759   10.099999   12.643592
N       11.741016   12.183840   10.903437
N       11.601471    9.395824   10.226035
C       11.338350   12.314664    9.628470
C       10.950220   11.239497    8.824857
H       10.594906   11.494219    7.832083
C       11.142700    9.868206    9.068177
C       11.368256   13.668357    8.974994
H       10.740332   13.682251    8.082366
H       12.390588   13.914210    8.665026
H       11.052734   14.465240    9.652923
C       10.842734    8.949223    7.917224
H       11.340252    7.982502    8.014682
H       11.143022    9.410119    6.973418
H        9.765210    8.764379    7.853208
C       12.373099   13.322420   11.512743
C       13.707284   13.629714   11.182693
C       14.293515   14.753652   11.770282
H       15.325871   14.999047   11.528951
C       13.588234   15.548995   12.662079
H       14.058667   16.422546   13.104718
C       12.284981   15.209971   13.006912
H       11.747840   15.819653   13.728013
C       11.658223   14.092439   12.452114
C       14.544359   12.740401   10.282263
H       13.882085   12.011837    9.795851
C       15.548289   11.953275   11.126317
H       16.243781   12.629545   11.636307
H       16.139625   11.275209   10.500057
H       15.041135   11.356402   11.894243
C       15.266263   13.516544    9.183601
H       14.578079   14.114843    8.577595
H       15.793770   12.830703    8.512813
H       16.014031   14.201317    9.598303
C       10.249885   13.700313   12.851914
H       10.243071   12.603697   12.901004
C        9.205916   14.102719   11.809256
H        9.233237   15.182841   11.623551
H        8.198456   13.852832   12.159756
H        9.357405   13.589099   10.856235
C        9.843958   14.225570   14.223929
H       10.601310   14.016698   14.985962
H        8.906829   13.760000   14.545558
H        9.675020   15.308242   14.210857
C       11.864693    7.998433   10.407635
C       10.817805    7.067231   10.566425
C       11.152161    5.734358   10.828351
H       10.351013    5.008436   10.953750
C       12.471917    5.326596   10.941081
H       12.707727    4.287285   11.151818
C       13.493517    6.256301   10.784443
H       14.526397    5.933070   10.873725
C       13.216961    7.596777   10.516176
C        9.348429    7.433624   10.479328
H        9.272611    8.507729   10.267816
C        8.631507    7.165855   11.802600
H        8.627371    6.094203   12.032138
H        7.586873    7.491954   11.749666
H        9.114798    7.680754   12.636159
C        8.644748    6.660252    9.361433
H        9.150579    6.755870    8.396805
H        7.612137    7.003852    9.240806
H        8.603310    5.591217    9.598069
C       14.338061    8.595729   10.299791
H       14.031528    9.536082   10.788837
C       14.531385    8.901957    8.814035
H       14.809741    7.996438    8.262596
H       15.330968    9.638488    8.671235
H       13.623925    9.307545    8.356513
C       15.656131    8.179958   10.937022
H       15.533816    7.936929   11.996700
H       16.385203    8.992110   10.861137
H       16.096436    7.309469   10.437827
C       11.094562    9.756188   13.914454
C       11.114565    8.370982   14.226013
H       11.200698    7.642579   13.422436
C       11.126037    7.948619   15.546293
H       11.190902    6.881811   15.751349
C       11.055103    8.858300   16.604624
H       11.060449    8.516125   17.634390
C       10.969524   10.218769   16.302522
H       10.911745   10.951092   17.105635
C       10.958799   10.669673   14.991071
H       10.921505   11.737795   14.792127
C        8.788322   10.430488   12.889801
H        8.704646   11.295928   13.558541
H        8.274263    9.579788   13.348271
H        8.331965   10.665292   11.923169
89
4a.log
Al       10.949113   10.510925   11.815908
O        9.234717   10.483860   12.089313
N       11.506236   12.108537   10.903026
N       11.303515    9.359902   10.302952
C       11.297473   12.241793    9.580648
C       11.061152   11.157025    8.728786
H       10.882257   11.394390    7.686365
C       11.168770    9.790474    9.047433
C       11.341314   13.612221    8.973347
H       10.665892   14.287860    9.509209
H       11.060721   13.588893    7.919947
H       12.337284   14.057123    9.056463
C       11.145541    8.803214    7.919534
H       11.939207    8.058401    8.029116
H       11.250319    9.298456    6.953587
H       10.200993    8.247590    7.918881
C       12.075359   13.217744   11.615172
C       13.466131   13.441248   11.526219
C       14.012867   14.503132   12.249956
H       15.084067   14.686420   12.188269
C       13.221833   15.312521   13.055554
H       13.668709   16.128988   13.615988
C       11.858908   15.065713   13.146497
H       11.237702   15.690120   13.785255
C       11.260357   14.026900   12.429170
C       14.393295   12.546606   10.722823
H       13.794019   11.753526   10.258075
C       15.417768   11.876202   11.638497
H       16.056609   12.620027   12.128042
H       16.073266   11.211277   11.064982
H       14.934058   11.285802   12.423431
C       15.111529   13.308566    9.609685
H       14.416052   13.782796    8.910475
H       15.752103   12.633577    9.032390
H       15.752081   14.097363   10.020280
C        9.775451   13.773085   12.574207
H        9.488022   13.033260   11.819844
C        8.941812   15.028637   12.331646
H        9.130408   15.794035   13.092643
H        7.873924   14.790564   12.371151
H        9.151079   15.478142   11.355610
C        9.467118   13.174361   13.946720
H       10.056581   12.272518   14.139949
H        8.411364   12.896140   14.021631
H        9.688542   13.896356   14.741916
C       11.558758    7.973652   10.573785
C       10.502622    7.044004   10.602759
C       10.798847    5.721236   10.946724
H        9.990764    4.993261   10.980292
C       12.092181    5.328983   11.256283
H       12.301247    4.296131   11.521006
C       13.118736    6.266076   11.243553
H       14.125197    5.957466   11.510308
C       12.877091    7.600861   10.916094
C        9.059081    7.423962   10.336862
H        9.034191    8.459645    9.975331
C        8.246011    7.370330   11.631223
H        8.293919    6.370471   12.077925
H        7.191786    7.593913   11.434655
H        8.613135    8.098008   12.360737
C        8.419915    6.532628    9.272324
H        9.005260    6.500938    8.347206
H        7.414868    6.888408    9.025058
H        8.318692    5.500297    9.624669
C       14.002417    8.619200   10.929523
H       13.573819    9.576436   11.259832
C       14.571262    8.837819    9.526560
H       14.961806    7.901687    9.110652
H       15.395301    9.560437    9.549825
H       13.817149    9.224827    8.833256
C       15.107853    8.265669   11.917007
H       14.702554    8.086765   12.918362
H       15.828287    9.085326   11.987407
H       15.668107    7.376248   11.607495
C       11.983631    9.996492   13.405942
C       11.846131    8.687133   13.908003
H       11.152910    7.992639   13.429975
C       12.579947    8.228676   15.000267
H       12.450529    7.207460   15.351670
C       13.479241    9.079102   15.639382
H       14.056967    8.726567   16.490377
C       13.627321   10.386219   15.183487
H       14.318910   11.061765   15.681956
C       12.887022   10.831427   14.088857
H       13.022906   11.864121   13.765241
C        8.226407   10.773078   11.177483
H        8.567924   10.798399   10.125502
H        7.760395   11.752852   11.383406
H        7.422342   10.022970   11.235414
89
Int1f.log
Al       -1.111110    0.047332   -0.082353
N       -0.331436    1.608748   -1.153524
N       -0.556242   -1.150310   -1.624901
C       -0.015669    1.639644   -2.454401
C       -0.109627    0.519364   -3.290550
H        0.107331    0.682470   -4.340388
C       -0.287731   -0.811229   -2.889966
C        0.520420    2.902294   -3.070675
H        0.014003    3.793561   -2.690355
H        0.433177    2.873249   -4.158430
H        1.582394    3.022926   -2.826890
C       -0.115297   -1.880199   -3.931437
H        0.639067   -2.610059   -3.619683
H        0.180700   -1.456447   -4.892265
H       -1.043062   -2.444528   -4.073314
C       -0.000899    2.754958   -0.361062
C        1.340998    2.979081    0.010659
C        1.641850    4.114816    0.766051
H        2.674183    4.298946    1.057826
C        0.647072    4.999866    1.160464
H        0.899613    5.883261    1.740777
C       -0.677586    4.738395    0.829086
H       -1.456176    5.419331    1.162292
C       -1.029577    3.615244    0.076023
C        2.437939    1.981051   -0.310661
H        2.063851    1.284537   -1.071494
C        2.759989    1.158076    0.937624
H        3.189912    1.794685    1.721226
H        3.489839    0.370887    0.717093
H        1.862491    0.683466    1.353404
C        3.703889    2.632118   -0.860585
H        3.500298    3.261614   -1.732999
H        4.428683    1.868130   -1.159623
H        4.193370    3.263420   -0.110896
C       -2.474964    3.339551   -0.287199
H       -2.598075    2.244753   -0.285533
C       -2.803934    3.833448   -1.695741
H       -2.625830    4.911896   -1.782611
H       -3.855937    3.649113   -1.936636
H       -2.198750    3.330234   -2.455363
C       -3.465493    3.897596    0.725848
H       -3.216247    3.586567    1.745164
H       -4.474953    3.540655    0.502566
H       -3.502847    4.992709    0.705668
C       -0.529271   -2.534808   -1.256193
C       -1.639836   -3.364825   -1.497013
C       -1.579428   -4.694567   -1.071693
H       -2.433113   -5.345859   -1.247219
C       -0.460480   -5.189934   -0.418383
H       -0.431235   -6.226977   -0.095315
C        0.616463   -4.349796   -0.159171
H        1.478069   -4.737566    0.376516
C        0.604920   -3.012453   -0.560231
C       -2.913407   -2.839699   -2.130469
H       -2.695183   -1.861443   -2.576149
C       -3.980568   -2.622385   -1.056964
H       -4.235959   -3.569487   -0.568045
H       -4.898055   -2.210482   -1.490511
H       -3.628091   -1.933810   -0.280793
C       -3.441036   -3.750018   -3.236676
H       -2.682856   -3.954893   -4.000101
H       -4.304014   -3.294495   -3.732076
H       -3.771653   -4.716180   -2.840589
C        1.774034   -2.092741   -0.250011
H        1.341116   -1.130645    0.073565
C        2.636885   -1.808626   -1.481689
H        3.039049   -2.741224   -1.895011
H        3.489610   -1.173934   -1.212100
H        2.086988   -1.295262   -2.274617
C        2.653875   -2.592355    0.887724
H        2.073204   -2.840034    1.779554
H        3.377570   -1.821655    1.171168
H        3.229045   -3.478259    0.593765
C        0.528167    2.256669    3.613935
H       -0.126100    3.018172    3.185994
H        0.592766    2.387035    4.702862
H        1.530160    2.379133    3.181227
O       -0.046209    1.013379    3.274927
C        0.579282   -0.113085    3.713493
C        1.806844   -0.125118    4.381166
C       -0.087708   -1.317090    3.450315
C        2.348677   -1.342425    4.795426
H        2.336695    0.800346    4.582714
C        0.464980   -2.516969    3.873265
H       -1.032342   -1.275919    2.916631
C        1.685462   -2.539764    4.552581
H        3.301412   -1.344405    5.318755
H       -0.060794   -3.445194    3.662481
H        2.113845   -3.481351    4.882916
89
TS1f.log
Al       10.160483   10.695782   11.676343
N       11.185271   12.208022   10.744209
N       10.999028    9.399662   10.380446
C       11.438048   12.185401    9.434846
C       11.261564   11.041435    8.637782
H       11.399714   11.175987    7.570719
C       11.168117    9.719501    9.090097
C       11.998019   13.393581    8.736857
H       11.750488   14.329613    9.241602
H       11.638468   13.434752    7.705695
H       13.090486   13.326119    8.689394
C       11.291379    8.629060    8.064513
H       12.090613    7.926650    8.321450
H       11.488604    9.038233    7.072799
H       10.370939    8.036686    8.020320
C       11.602075   13.343566   11.505406
C       12.957919   13.490763   11.861078
C       13.318968   14.570917   12.672000
H       14.362032   14.686008   12.961699
C       12.378749   15.492376   13.108723
H       12.679912   16.326429   13.736669
C       11.047335   15.345171   12.735336
H       10.314316   16.070616   13.077068
C       10.632966   14.278310   11.936158
C       14.039957   12.531412   11.402129
H       13.589113   11.796282   10.723355
C       14.633613   11.761436   12.579100
H       15.064654   12.446111   13.319547
H       15.437158   11.096951   12.241434
H       13.874755   11.154211   13.077847
C       15.154629   13.259341   10.648764
H       14.772122   13.887739    9.838809
H       15.861011   12.541982   10.217959
H       15.724261   13.911790   11.320137
C        9.175776   14.118067   11.542640
H        8.951271   13.036284   11.573408
C        8.916825   14.580362   10.108754
H        9.206939   15.629588    9.977709
H        7.853302   14.494448    9.863964
H        9.469091   13.982277    9.379827
C        8.209340   14.808965   12.497461
H        8.403850   14.548207   13.543446
H        7.180710   14.518489   12.266326
H        8.260807   15.900752   12.414072
C       11.114035    8.019351   10.744234
C       10.004864    7.155679   10.659068
C       10.168597    5.825205   11.060467
H        9.315831    5.150815   11.008555
C       11.391273    5.354746   11.515163
H       11.501305    4.314971   11.811552
C       12.472393    6.224583   11.608544
H       13.418517    5.858786   11.997527
C       12.353932    7.567323   11.248841
C        8.637908    7.616754   10.191412
H        8.734355    8.639164    9.803100
C        7.660963    7.663905   11.366167
H        7.541938    6.670533   11.815096
H        6.673209    8.007078   11.041073
H        8.013448    8.352277   12.142838
C        8.079222    6.733591    9.076395
H        8.767147    6.647119    8.228843
H        7.133740    7.138091    8.702051
H        7.877376    5.717619    9.433461
C       13.512568    8.529274   11.442517
H       13.073530    9.493565   11.736653
C       14.294781    8.774340   10.150496
H       14.687873    7.834304    9.744994
H       15.149285    9.435050   10.340361
H       13.682699    9.248589    9.377740
C       14.460366    8.089290   12.553484
H       13.921144    7.832537   13.471180
H       15.163839    8.892933   12.791513
H       15.057896    7.219572   12.255899
C       10.272492   11.858981   14.168236
H        9.773934   12.608659   13.568781
H        9.615037   11.165963   14.680237
H       11.129387   12.223255   14.725756
O       11.398620   10.659641   13.235918
C       11.730455    9.674262   14.117262
C       12.658589    9.958263   15.130837
C       11.115668    8.414279   14.082707
C       12.997329    8.983992   16.061519
H       13.114175   10.944529   15.164198
C       11.468023    7.445348   15.016876
H       10.386232    8.193097   13.307619
C       12.411967    7.719184   16.004600
H       13.729428    9.211445   16.831746
H       10.999695    6.466044   14.962828
H       12.688493    6.955032   16.724887
88
TS2g.log
Al       10.229172   10.687461   11.603094
N       11.013135   12.263860   10.727330
N       11.178558    9.437990   10.436273
C       11.357743   12.219337    9.385559
C       11.420468   11.075883    8.643116
H       11.584206   11.204869    7.576266
C       11.385942    9.691703    9.078576
C       11.630658   13.528799    8.688123
H       12.519215   14.030839    9.088030
H       10.809963   14.243670    8.817987
H       11.788991   13.370141    7.618483
C       11.612734    8.716728    8.142072
H       11.675041    7.664523    8.392431
H       11.824779    9.003687    7.117572
C       11.498958   13.369318   11.456206
C       12.885161   13.466147   11.724379
C       13.372200   14.602236   12.376180
H       14.441771   14.685479   12.570102
C       12.514263   15.610166   12.798981
H       12.906693   16.490931   13.302671
C       11.142769   15.469939   12.602632
H       10.472080   16.241927   12.973845
C       10.612534   14.359147   11.943605
C       13.831436   12.331043   11.373051
H       13.220778   11.489322   11.023641
C       14.592037   11.857050   12.609203
H       15.237366   12.642864   13.022171
H       15.232951   11.002820   12.359774
H       13.895668   11.535345   13.389199
C       14.808824   12.697011   10.257519
H       14.293269   12.906094    9.316229
H       15.505193   11.871413   10.071504
H       15.404518   13.580457   10.523707
C        9.112914   14.172721   11.801314
H        8.920171   13.094589   11.942673
C        8.595361   14.507398   10.404014
H        8.868481   15.529531   10.112006
H        7.502355   14.430405   10.370841
H        8.997781   13.813484    9.663111
C        8.313734   14.927644   12.856949
H        8.693339   14.737644   13.867102
H        7.263306   14.620456   12.826947
H        8.335491   16.012818   12.693400
C       11.242442    8.064803   10.793050
C       10.136087    7.208922   10.594501
C       10.231667    5.870091   10.989128
H        9.371869    5.215443   10.844737
C       11.396420    5.364800   11.548642
H       11.456518    4.319240   11.844411
C       12.484094    6.210358   11.739705
H       13.387302    5.820183   12.203344
C       12.426611    7.558329   11.382519
C        8.842413    7.690694    9.968647
H        8.971515    8.747354    9.708523
C        7.684551    7.591995   10.959707
H        7.512690    6.553269   11.270839
H        6.754287    7.963442   10.513849
H        7.887079    8.189465   11.855894
C        8.524796    6.930031    8.682841
H        9.339641    7.039442    7.961045
H        7.606591    7.313210    8.222391
H        8.372761    5.859795    8.874913
C       13.599110    8.479332   11.658568
H       13.169487    9.448624   11.943698
C       14.443335    8.715463   10.405831
H       14.884846    7.772900   10.056049
H       15.268356    9.407139   10.622815
H       13.846663    9.128341    9.587553
C       14.478472    8.003215   12.809544
H       13.888503    7.752154   13.697719
H       15.190220    8.787623   13.091282
H       15.069045    7.119875   12.532861
C       10.681881   12.174156   14.258782
H        9.772285   12.463175   13.748153
H       10.559817   11.643018   15.195001
H       11.540119   12.826082   14.158422
O       11.416755   10.672512   13.291511
C       11.667663    9.668993   14.161005
C       12.548469    9.891125   15.237737
C       11.012414    8.426321   14.082598
C       12.792110    8.895461   16.174813
H       13.041071   10.857312   15.315660
C       11.271917    7.435261   15.022646
H       10.321605    8.240294   13.265477
C       12.164964    7.653438   16.070873
H       13.488644    9.088459   16.988302
H       10.767743    6.476639   14.922859
H       12.370461    6.869000   16.794497
89
Int1h.log
Al        0.874124    0.296208   -1.303794
N        1.798403   -0.692464    0.223290
N       -0.377119    1.096782    0.075455
C        1.429108   -0.779562    1.508855
C        0.248761   -0.207246    1.997341
H       -0.005832   -0.433199    3.026736
C       -0.581582    0.712961    1.342240
C        2.312076   -1.480472    2.503018
H        2.769239   -2.382502    2.087939
H        1.756572   -1.738902    3.406345
H        3.139349   -0.824561    2.799017
C       -1.711508    1.307606    2.132778
H       -2.675454    1.006449    1.707391
H       -1.686086    2.401614    2.104893
H       -1.683025    0.978190    3.172797
C        3.082239   -1.211143   -0.150448
C        3.151437   -2.423280   -0.868691
C        4.408707   -2.901459   -1.242902
H        4.479875   -3.837553   -1.790099
C        5.567887   -2.199970   -0.935265
H        6.536563   -2.589253   -1.235999
C        5.480522   -0.991421   -0.258654
H        6.386125   -0.427945   -0.043534
C        4.246452   -0.473148    0.140474
C        1.897113   -3.210892   -1.191621
H        1.089257   -2.479222   -1.348284
C        2.006460   -4.030066   -2.471253
H        2.343173   -3.419058   -3.313550
H        1.032065   -4.455321   -2.730465
H        2.701116   -4.870395   -2.363661
C        1.498434   -4.103714   -0.015853
H        1.276099   -3.522298    0.884816
H        2.308159   -4.800518    0.229768
H        0.609607   -4.698090   -0.253835
C        4.189349    0.894612    0.793148
H        3.183422    1.042143    1.207253
C        5.188187    1.051950    1.936892
H        5.086417    0.259942    2.686070
H        5.045982    2.013107    2.441304
H        6.222447    1.027655    1.577033
C        4.411801    1.978070   -0.262551
H        3.668253    1.915037   -1.066992
H        5.401076    1.875037   -0.722485
H        4.351347    2.977764    0.181892
C       -1.066859    2.259706   -0.412768
C       -0.349445    3.477993   -0.436522
C       -0.991756    4.615695   -0.929086
H       -0.459584    5.562307   -0.948216
C       -2.293411    4.557142   -1.409824
H       -2.773196    5.452794   -1.794682
C       -2.970731    3.347148   -1.410560
H       -3.981878    3.298903   -1.807162
C       -2.379194    2.181792   -0.915605
C        1.079513    3.563026    0.071722
H        1.576264    2.613521   -0.187173
C        1.881820    4.678704   -0.586126
H        1.831109    4.624788   -1.677731
H        2.933645    4.612877   -0.293650
H        1.530367    5.670077   -0.280183
C        1.137874    3.692343    1.594555
H        0.687112    2.832921    2.099205
H        0.611589    4.594445    1.927798
H        2.176718    3.766763    1.937024
C       -3.139054    0.872901   -0.984227
H       -2.656415    0.167779   -0.297545
C       -4.597515    1.013369   -0.555632
H       -4.688573    1.455440    0.442628
H       -5.089073    0.036083   -0.536027
H       -5.163148    1.645993   -1.248181
C       -3.044908    0.278409   -2.389964
H       -2.001223    0.118162   -2.688635
H       -3.497633    0.949688   -3.128714
H       -3.572264   -0.681732   -2.439469
C       -4.260745   -2.642207   -0.375727
C       -5.648611   -2.732971   -0.485196
C       -6.476742   -2.296362    0.542666
C       -5.904781   -1.766307    1.700697
C       -4.527047   -1.668837    1.826123
C       -3.699249   -2.103365    0.784678
H       -3.631191   -2.983420   -1.190462
H       -6.079183   -3.149701   -1.391748
H       -7.555507   -2.368642    0.446674
H       -6.539084   -1.422649    2.513190
H       -4.063406   -1.258160    2.718456
O       -2.361444   -1.949815    0.990912
C       -1.502570   -2.325382   -0.067400
H       -1.704648   -1.744346   -0.980776
H       -0.490160   -2.113557    0.279301
H       -1.589621   -3.394604   -0.303316
89
TS1h.log
Al        0.400133   -0.091577   -0.943019
N        1.763723   -0.735462    0.351723
N       -0.298922    1.250763    0.334081
C        1.630443   -0.594125    1.681290
C        0.629479    0.181800    2.279929
H        0.598287    0.158457    3.362969
C       -0.188993    1.140031    1.663388
C        2.614660   -1.251559    2.605737
H        2.883357   -2.255924    2.268056
H        2.215276   -1.305323    3.619579
H        3.547046   -0.677902    2.643437
C       -0.927264    2.091523    2.557168
H       -2.008297    1.951293    2.463251
H       -0.728036    3.130092    2.274684
H       -0.650606    1.948882    3.602083
C        2.974051   -1.363005   -0.115275
C        2.935622   -2.694472   -0.583359
C        4.135165   -3.293221   -0.971836
H        4.124673   -4.319087   -1.327926
C        5.338817   -2.599958   -0.922588
H        6.260885   -3.086378   -1.228130
C        5.351742   -1.277970   -0.504938
H        6.287356   -0.722404   -0.499950
C        4.179434   -0.635651   -0.096779
C        1.619743   -3.438640   -0.685326
H        0.908117   -2.713245   -1.098867
C        1.656054   -4.615841   -1.651225
H        2.058585   -4.334695   -2.628824
H        0.645087   -5.006385   -1.800266
H        2.261577   -5.442459   -1.262813
C        1.072640   -3.895553    0.667955
H        0.922881   -3.065898    1.363564
H        1.756062   -4.611824    1.139196
H        0.100488   -4.382728    0.544338
C        4.240888    0.834264    0.271994
H        3.274015    1.131180    0.698592
C        5.323126    1.147005    1.303263
H        5.225810    0.538553    2.207835
H        5.276594    2.199145    1.602046
H        6.325921    0.970151    0.899784
C        4.466003    1.666816   -0.990766
H        3.670514    1.510057   -1.727808
H        5.413953    1.396554   -1.469356
H        4.507828    2.735757   -0.753668
C       -0.977450    2.401973   -0.203523
C       -0.181869    3.463519   -0.691753
C       -0.822538    4.601884   -1.183835
H       -0.226960    5.430285   -1.555528
C       -2.208451    4.692988   -1.212090
H       -2.688504    5.588431   -1.596690
C       -2.972816    3.626960   -0.766204
H       -4.058095    3.683616   -0.815922
C       -2.383549    2.463636   -0.261117
C        1.334851    3.397178   -0.657918
H        1.627385    2.350394   -0.845598
C        1.991313    4.247925   -1.738749
H        1.574173    4.040231   -2.728414
H        3.066110    4.051826   -1.777100
H        1.871877    5.318651   -1.541768
C        1.882862    3.772331    0.720421
H        1.544637    3.084643    1.501618
H        1.564956    4.783504    0.999765
H        2.978985    3.756859    0.720299
C       -3.293037    1.312216    0.123820
H       -2.690118    0.520679    0.591307
C       -4.382327    1.714429    1.117796
H       -3.980361    2.162253    2.032364
H       -4.971207    0.835218    1.397159
H       -5.071617    2.443049    0.677318
C       -3.954396    0.739379   -1.133070
H       -3.218450    0.443536   -1.888975
H       -4.599364    1.494050   -1.597652
H       -4.573425   -0.129889   -0.890005
C       -4.294528   -2.890695   -1.042427
C       -5.642956   -2.707702   -1.314801
C       -6.508904   -2.217718   -0.334328
C       -6.000363   -1.910910    0.928487
C       -4.648264   -2.072595    1.206171
C       -3.758742   -2.584833    0.231664
H       -3.621136   -3.271069   -1.807615
H       -6.028239   -2.949698   -2.303003
H       -7.563566   -2.077402   -0.552311
H       -6.664458   -1.528409    1.701435
H       -4.240315   -1.826936    2.183987
O       -2.489520   -2.767286    0.529735
C       -1.308326   -1.654358   -0.598457
H       -2.108101   -0.973593   -0.842491
H       -0.786456   -1.575859    0.352243
H       -1.087028   -2.460861   -1.277796
89
Int2h.log
Al       -0.150589   -0.712202   -0.374756
N        1.531934   -0.253428    0.513724
N       -1.159734    0.733154    0.400339
C        1.390349    0.031678    1.819004
C        0.167638    0.442753    2.385088
H        0.162692    0.546897    3.465347
C       -0.980055    0.906000    1.718869
C        2.556321   -0.064009    2.759738
H        3.359675   -0.686306    2.360879
H        2.220552   -0.477191    3.714374
H        2.974891    0.923553    2.975500
C       -2.048029    1.573488    2.532953
H       -2.939034    0.933361    2.551330
H       -2.362476    2.524418    2.095322
H       -1.722368    1.746636    3.559375
C        2.849176   -0.270748   -0.057779
C        3.325276   -1.443975   -0.687488
C        4.619067   -1.452313   -1.209631
H        4.985568   -2.358296   -1.683720
C        5.441489   -0.337462   -1.126728
H        6.450211   -0.366714   -1.528878
C        4.951215    0.820818   -0.545728
H        5.574093    1.712421   -0.515941
C        3.658587    0.887738   -0.017864
C        2.491150   -2.700068   -0.749365
H        1.434981   -2.425033   -0.844957
C        2.763290   -3.577163   -1.963432
H        2.750933   -2.993853   -2.889336
H        1.979647   -4.334694   -2.033391
H        3.729932   -4.089451   -1.897665
C        2.634502   -3.506626    0.540465
H        2.416850   -2.902245    1.429683
H        3.658820   -3.882308    0.646205
H        1.953074   -4.363562    0.533252
C        3.171850    2.247431    0.448343
H        2.181889    2.144863    0.910564
C        4.106527    2.909465    1.461116
H        4.343345    2.259985    2.308614
H        3.658819    3.828365    1.853450
H        5.058481    3.189187    0.997134
C        3.022932    3.158111   -0.770757
H        2.333290    2.736466   -1.508977
H        3.989853    3.297910   -1.266476
H        2.656073    4.147993   -0.478862
C       -2.167873    1.512285   -0.267920
C       -1.854580    2.839727   -0.638755
C       -2.869373    3.634708   -1.175442
H       -2.651361    4.663963   -1.445075
C       -4.145052    3.131298   -1.395580
H       -4.920301    3.768693   -1.811459
C       -4.405268    1.799802   -1.118153
H       -5.387054    1.383771   -1.334525
C       -3.431098    0.966837   -0.558972
C       -0.446912    3.397370   -0.517314
H        0.242886    2.542433   -0.585317
C       -0.127439    4.355094   -1.663974
H       -0.356539    3.910963   -2.637129
H        0.929672    4.629096   -1.656650
H       -0.693230    5.288882   -1.582210
C       -0.189585    4.087380    0.824266
H       -0.230425    3.392140    1.667768
H       -0.926021    4.879914    1.002577
H        0.803369    4.551781    0.834907
C       -3.779295   -0.487844   -0.333565
H       -2.923132   -0.986317    0.134733
C       -4.970057   -0.646132    0.609049
H       -4.785393   -0.182045    1.583645
H       -5.186444   -1.705561    0.778877
H       -5.873061   -0.187208    0.190735
C       -4.057310   -1.181111   -1.668377
H       -3.180108   -1.163485   -2.323111
H       -4.881279   -0.694217   -2.202413
H       -4.330313   -2.227754   -1.506922
C       -2.520331   -3.931320   -0.236440
C       -3.272268   -3.681194    0.872146
C       -2.783608   -2.886336    1.956560
C       -1.538495   -2.344489    1.873165
C       -0.710144   -2.483754    0.686136
C       -1.150826   -3.449913   -0.357090
H       -2.878683   -4.584140   -1.028129
H       -4.266564   -4.120625    0.953418
H       -3.395813   -2.750171    2.843523
H       -1.131868   -1.793509    2.718392
H        0.341452   -2.642927    0.954310
O       -0.409654   -3.815568   -1.284739
C       -0.092013   -0.692435   -2.322689
H       -0.848435   -0.028314   -2.756925
H       -0.234851   -1.690906   -2.746731
H        0.884652   -0.332320   -2.670932
147
[Pd(1)2].log
Pd       0.004121   -0.065181   -1.394658
Al        2.149727   -0.207636   -0.377820
N        3.392991    1.323921   -0.175072
N        2.874528   -1.038878    1.281248
C        4.061002    1.678612    0.926832
C        4.151536    0.851651    2.056292
H        4.740979    1.232170    2.882836
C        3.679530   -0.459255    2.183656
C        4.792716    2.987883    0.969405
H        5.453947    3.099514    0.104165
H        5.381933    3.085446    1.882304
H        4.086010    3.823445    0.922345
C        4.129424   -1.239795    3.384487
H        3.279127   -1.531263    4.010193
H        4.825910   -0.663393    3.994510
H        4.614776   -2.173467    3.082097
C        3.539710    2.130970   -1.358216
C        4.422756    1.671187   -2.361682
C        4.592887    2.456188   -3.503242
H        5.271887    2.124468   -4.283238
C        3.897502    3.648458   -3.668757
H        4.045565    4.245121   -4.564733
C        2.994894    4.055850   -2.698736
H        2.419203    4.967730   -2.844623
C        2.791258    3.309386   -1.534654
C        5.158760    0.351791   -2.209161
H        4.446602   -0.355556   -1.750987
C        5.584399   -0.259540   -3.537691
H        4.743288   -0.352264   -4.231201
H        6.000797   -1.258591   -3.374491
H        6.366230    0.330657   -4.028495
C        6.363530    0.456174   -1.272924
H        7.083227    1.192897   -1.648878
H        6.881185   -0.507461   -1.204355
H        6.081095    0.746993   -0.257440
C        1.726113    3.753166   -0.554874
H        1.803535    3.120611    0.335693
C        0.336866    3.531722   -1.154116
H       -0.443812    3.806097   -0.435849
H        0.182270    2.477753   -1.429139
H        0.199770    4.144884   -2.053769
C        1.882787    5.207976   -0.116128
H        2.874848    5.423025    0.296497
H        1.136299    5.452436    0.647737
H        1.724019    5.897788   -0.952691
C        2.572920   -2.435317    1.436406
C        1.543478   -2.860400    2.301077
C        1.259720   -4.226025    2.375544
H        0.460705   -4.561438    3.034165
C        1.964893   -5.157648    1.624612
H        1.721606   -6.214309    1.694932
C        2.978242   -4.725069    0.781615
H        3.533582   -5.449048    0.188414
C        3.301346   -3.370017    0.670752
C        0.721312   -1.897229    3.135358
H        1.205834   -0.914633    3.096321
C       -0.681573   -1.740471    2.550060
H       -1.172416   -2.715285    2.436074
H       -0.636043   -1.268728    1.558420
H       -1.318940   -1.127223    3.197971
C        0.639939   -2.321460    4.601216
H        0.060597   -3.242944    4.723620
H        0.141775   -1.548435    5.195593
H        1.628055   -2.499467    5.038758
C        4.421323   -2.964334   -0.268418
H        4.576407   -1.881513   -0.170778
C        4.044881   -3.256653   -1.720975
H        3.843524   -4.324154   -1.868299
H        4.857528   -2.974770   -2.399279
H        3.145701   -2.704309   -2.019604
C        5.740182   -3.642642    0.098771
H        6.038914   -3.422177    1.128545
H        6.544436   -3.306771   -0.564238
H        5.672223   -4.731884    0.001667
Al       -2.129338    0.166050   -0.362975
N       -3.394498   -1.339659   -0.085919
N       -2.845512    1.090910    1.246682
C       -4.169324   -1.572692    0.975232
C       -4.216871   -0.710423    2.080798
H       -4.850212   -1.021068    2.904291
C       -3.658801    0.568780    2.178743
C       -5.096726   -2.753248    0.987068
H       -5.994458   -2.531022    0.397918
H       -5.418223   -2.990611    2.002830
H       -4.642482   -3.636668    0.531854
C       -4.032424    1.385234    3.382943
H       -3.161276    1.557516    4.023560
H       -4.798617    0.884857    3.976534
H       -4.398732    2.375419    3.093724
C       -3.565838   -2.157081   -1.256114
C       -4.649562   -1.893305   -2.117751
C       -4.791674   -2.674488   -3.266191
H       -5.621053   -2.476156   -3.942289
C       -3.886098   -3.683639   -3.564846
H       -4.013920   -4.284961   -4.460836
C       -2.806544   -3.909236   -2.720959
H       -2.088201   -4.688523   -2.963703
C       -2.615223   -3.151015   -1.562958
C       -5.606315   -0.738460   -1.886366
H       -5.445965   -0.346706   -0.873363
C       -5.295395    0.391060   -2.869980
H       -5.450950    0.058851   -3.902684
H       -4.252642    0.721081   -2.787256
H       -5.946148    1.255977   -2.695631
C       -7.072698   -1.149158   -1.994273
H       -7.727379   -0.308879   -1.740450
H       -7.318960   -1.980989   -1.326182
H       -7.329850   -1.462801   -3.011846
C       -1.441971   -3.442959   -0.650255
H       -1.262458   -2.545268   -0.046613
C       -1.771709   -4.595635    0.298537
H       -2.627046   -4.365641    0.943753
H       -0.915321   -4.819069    0.943869
H       -2.015556   -5.506438   -0.261928
C       -0.144736   -3.714394   -1.403942
H        0.686874   -3.793995   -0.693876
H        0.088338   -2.891370   -2.090026
H       -0.179187   -4.651361   -1.973375
C       -2.495010    2.480869    1.355528
C       -1.481668    2.913973    2.232665
C       -1.198577    4.281107    2.301102
H       -0.412717    4.622993    2.972421
C       -1.891283    5.202214    1.528653
H       -1.660347    6.261677    1.600916
C       -2.865345    4.757932    0.642880
H       -3.387623    5.478224    0.019542
C       -3.175827    3.401339    0.527034
C       -0.653443    1.954076    3.062249
H       -1.118920    0.964006    3.001224
C        0.753758    1.838219    2.478729
H        1.251131    2.817145    2.466925
H        0.720616    1.462476    1.446131
H        1.380819    1.164981    3.073854
C       -0.575238    2.354932    4.534523
H       -0.061318    1.581112    5.114665
H       -1.562701    2.510962    4.981065
H       -0.010173    3.283915    4.668100
C       -4.235647    2.939202   -0.455557
H       -3.939717    1.938611   -0.809125
C       -4.325994    3.823691   -1.692228
H       -4.737030    4.813172   -1.463822
H       -4.986487    3.368355   -2.436059
H       -3.342837    3.962556   -2.153722
C       -5.600807    2.786757    0.215200
H       -5.937163    3.740957    0.637527
H       -5.578235    2.049348    1.024215
H       -6.355295    2.457402   -0.508714
163
Int-4_Anisole_AlPdAl_M06L.log
Pd        0.141241   -0.289024    0.719378
Al       -2.250184   -0.276697    0.401112
N       -3.741521   -1.592830    0.155778
N       -3.590187    1.178069    0.698666
C       -4.990670   -1.449646    0.617315
C       -5.446786   -0.269085    1.218813
H       -6.449557   -0.295460    1.630564
C       -4.825031    0.985052    1.185170
C       -5.974095   -2.575748    0.478155
H       -6.052853   -2.892192   -0.567057
H       -6.963046   -2.283282    0.832968
H       -5.652123   -3.460867    1.036657
C       -5.635848    2.158180    1.658676
H       -6.446661    1.829293    2.311328
H       -6.085252    2.691881    0.813568
H       -5.015289    2.886378    2.187995
C       -3.403814   -2.828461   -0.496578
C       -3.319966   -2.863373   -1.902206
C       -2.979725   -4.068582   -2.524062
H       -2.911364   -4.099495   -3.610114
C       -2.717097   -5.212136   -1.784383
H       -2.448143   -6.138895   -2.284156
C       -2.781554   -5.156981   -0.397844
H       -2.548939   -6.044863    0.185986
C       -3.120139   -3.978642    0.269872
C       -3.543425   -1.637693   -2.763321
H       -3.873323   -0.819392   -2.110251
C       -2.231437   -1.215096   -3.427603
H       -1.457851   -0.992044   -2.680270
H       -2.372948   -0.324149   -4.049825
H       -1.848367   -2.013039   -4.074916
C       -4.637738   -1.859122   -3.804748
H       -4.367673   -2.653247   -4.509718
H       -4.804120   -0.949093   -4.390931
H       -5.588456   -2.140360   -3.340754
C       -3.089878   -3.949895    1.784872
H       -3.611365   -3.045440    2.123409
C       -1.641314   -3.842229    2.255934
H       -1.577683   -3.785897    3.348242
H       -1.149502   -2.954536    1.841218
H       -1.058334   -4.713943    1.932864
C       -3.786339   -5.150378    2.420283
H       -4.812430   -5.276398    2.057292
H       -3.825933   -5.036967    3.507847
H       -3.251614   -6.084273    2.216662
C       -3.223536    2.528018    0.369991
C       -2.251528    3.219226    1.119241
C       -1.935002    4.529316    0.743471
H       -1.184928    5.068692    1.317621
C       -2.543740    5.145635   -0.338913
H       -2.280368    6.165736   -0.608980
C       -3.485879    4.445094   -1.081540
H       -3.946097    4.915120   -1.947958
C       -3.840241    3.137318   -0.748647
C       -1.553988    2.638327    2.332149
H       -1.777234    1.564400    2.389301
C       -0.037048    2.775830    2.215430
H        0.285308    3.821800    2.291408
H        0.322908    2.375442    1.258216
H        0.458531    2.215156    3.014490
C       -2.063186    3.293783    3.615633
H       -1.898647    4.377838    3.594855
H       -1.531291    2.894802    4.485860
H       -3.135514    3.125472    3.767533
C       -4.790625    2.385542   -1.663824
H       -5.164360    1.496974   -1.141761
C       -4.016495    1.895610   -2.886752
H       -3.612278    2.741540   -3.457200
H       -4.653484    1.304671   -3.555504
H       -3.165658    1.275886   -2.585643
C       -6.003958    3.210125   -2.084683
H       -6.540081    3.622272   -1.223289
H       -6.706570    2.593942   -2.654079
H       -5.724121    4.051499   -2.727378
H       -1.117741   -1.416447    3.595067
C       -0.271584   -0.840000    3.957016
C        1.018827   -1.228321    3.563721
C       -0.437698    0.233950    4.820417
C        2.128143   -0.496221    3.998883
C        0.667138    0.946640    5.289536
C        1.940307    0.583389    4.861818
H        3.128479   -0.761969    3.671399
H        0.533178    1.784366    5.968167
H        2.808670    1.144292    5.198839
H       -1.441713    0.514841    5.129982
O        1.088719   -2.359582    2.812419
C        2.366807   -2.777986    2.375211
H        2.825181   -2.021073    1.723226
H        3.034250   -2.992192    3.221967
H        2.205088   -3.689310    1.797500
Al        2.173357    0.158061   -0.502054
N        2.802396    1.781963   -1.491382
N        3.426115   -0.969400   -1.556889
C        4.071385   -0.634090   -2.684632
C        4.124309    0.675506   -3.170645
C        3.617839    1.826523   -2.552059
C        4.060601    3.152126   -3.104784
H        3.215158    3.756348   -3.448035
H        4.553737    3.743562   -2.326179
H        4.754597    3.020378   -3.935873
C        4.836815   -1.679931   -3.444075
H        5.140315   -1.310099   -4.424639
H        4.244505   -2.591149   -3.570198
H        4.706716    0.829757   -4.072063
H        5.739110   -1.979021   -2.898800
C        3.686003   -2.279730   -1.026815
C        4.891657   -2.490535   -0.318553
C        5.159613   -3.765819    0.179490
C        4.270239   -4.816901   -0.019440
C        3.078744   -4.585852   -0.689323
C        2.752804   -3.319133   -1.188372
H        2.367739   -5.398899   -0.823527
H        4.502887   -5.808172    0.360286
H        6.082161   -3.940665    0.727461
C        5.841617   -1.343697   -0.023682
H        5.724472   -0.584963   -0.808038
H        4.404550   -0.350199    1.295121
H        7.598018   -2.286633   -0.917977
C        7.309938   -1.754926   -0.005454
H        7.542804   -2.406610    0.843440
H        5.557546   -1.400138    2.130390
H        7.950805   -0.873077    0.087607
C        5.451054   -0.687818    1.302420
H        6.083206    0.181134    1.519361
C        1.397675   -3.123400   -1.834387
C        0.295245   -3.431983   -0.824462
H        0.299624   -4.492240   -0.538537
H       -0.690075   -3.205246   -1.244483
H        0.411109   -2.820296    0.080851
H        1.297453   -2.066391   -2.114833
C        1.230210   -3.965886   -3.097062
H        1.983068   -3.729541   -3.856759
H        1.311029   -5.036456   -2.873451
H        0.241100   -3.801352   -3.537869
C        3.051341    3.503676    0.240899
C        2.399212    3.036779   -0.915082
C        1.351052    3.773916   -1.509023
C        0.991029    4.991116   -0.931378
C        1.634040    5.472332    0.203959
C        2.649825    4.728853    0.783097
H        3.147668    5.096869    1.678434
H        1.335645    6.424274    0.636630
H        0.186785    5.570148   -1.375781
C        0.604957    3.240333   -2.716156
C        0.012178    4.332814   -3.599717
H        0.750503    5.092227   -3.879628
H       -0.821032    4.841602   -3.099948
H       -1.256970    2.807028   -1.696192
H       -0.390743    3.896405   -4.518922
H        1.314501    2.667754   -3.328137
H       -0.112304    1.469644   -1.631353
C       -0.491661    2.274208   -2.274247
H       -0.978340    1.817309   -3.143932
C        4.168268    2.738491    0.923363
H        4.374747    1.833247    0.335163
H        2.855446    1.645977    2.275223
C        3.736949    2.297190    2.320842
H        3.477974    3.159824    2.947008
H        4.540345    1.748220    2.826730
H        6.267474    2.965877    1.433926
C        5.461823    3.549571    0.975764
H        5.339141    4.459597    1.573638
H        5.793431    3.854885   -0.021966
163
Int-5_Anisole_AlPdAl_M06L.log
Pd        0.143128   -0.222231   -0.954626
Al       -2.152351   -0.083449   -0.101613
N       -3.378681    1.497166   -0.296485
N       -3.563105   -1.130321    0.821997
C       -4.671619    1.543795    0.032733
C       -5.385303    0.421302    0.486213
H       -6.444484    0.572607    0.664405
C       -4.852987   -0.782995    0.957742
C       -5.424933    2.848329    0.030514
H       -5.231213    3.387390    0.964577
H       -6.500964    2.673368   -0.030302
H       -5.124232    3.517337   -0.776218
C       -5.786994   -1.661976    1.744080
H       -5.598397   -2.725202    1.577391
H       -6.827448   -1.435580    1.503580
H       -5.649983   -1.490388    2.818067
C       -2.731510    2.748239   -0.589323
C       -2.078797    3.436907    0.451051
C       -1.550622    4.702523    0.177630
H       -1.051497    5.251639    0.973365
C       -1.645355    5.263151   -1.087254
C       -2.222390    4.535194   -2.121373
H       -2.243881    4.956999   -3.122607
C       -2.758394    3.263544   -1.904319
C       -3.101867   -2.223094    1.636812
C       -2.880132   -3.488828    1.057360
C       -2.496182   -4.541163    1.892404
H       -2.333168   -5.527001    1.465469
C       -2.310863   -4.349969    3.256597
C       -2.474718   -3.083998    3.800443
H       -2.285951   -2.923750    4.860128
C       -2.866999   -2.001606    3.008854
C       -1.079479   -0.872381   -2.590026
C       -0.523900    0.221267   -3.327030
C       -0.609952   -2.181065   -2.905416
C        0.409556   -0.005389   -4.340601
H       -0.891318    1.223596   -3.130802
C        0.324682   -2.372106   -3.913280
H       -0.996351   -3.027388   -2.344455
C        0.819972   -1.297808   -4.661735
H        0.671159   -3.382487   -4.119887
H        1.543211   -1.466773   -5.454402
H       -1.238496    6.253117   -1.278496
H       -2.013978   -5.182653    3.888684
C       -3.070588   -3.704650   -0.430859
C       -4.544406   -3.877369   -0.803656
C       -2.253311   -4.869927   -0.975265
H       -2.712917   -2.791734   -0.925133
H       -5.130624   -2.979253   -0.590501
H       -4.650372   -4.092133   -1.872776
H       -4.992585   -4.713429   -0.253255
H       -1.197195   -4.787607   -0.696054
H       -2.626851   -5.836911   -0.619103
H       -2.312000   -4.892635   -2.068993
C       -2.958206   -0.621953    3.635216
C       -1.551466   -0.071075    3.876304
C       -3.765381   -0.606823    4.931332
H       -3.459292    0.052530    2.928198
H       -0.976135   -0.006757    2.943134
H       -1.596237    0.929843    4.321436
H       -0.994904   -0.717799    4.565818
H       -4.765211   -1.034531    4.802530
H       -3.267950   -1.174503    5.725296
H       -3.884158    0.418976    5.295341
C       -3.302369    2.448083   -3.066803
C       -2.651493    2.823389   -4.397542
C       -4.823847    2.498585   -3.231236
H       -3.040550    1.407678   -2.844913
H       -1.563679    2.919309   -4.319584
H       -2.866125    2.058946   -5.151376
H       -3.039402    3.773295   -4.783264
H       -5.353615    1.992385   -2.421002
H       -5.185632    3.532557   -3.283306
H       -5.114819    2.003183   -4.164302
C       -1.918600    2.846286    1.839743
C       -2.898363    3.447407    2.846584
C       -0.482653    2.977935    2.332027
H       -2.135531    1.770612    1.777142
H       -3.940576    3.245385    2.578302
H       -2.731365    3.027693    3.845589
H       -2.776258    4.534483    2.919429
H        0.222823    2.508368    1.633594
H       -0.185670    4.023172    2.458909
H       -0.367694    2.491872    3.305959
Al        2.406831    0.077271   -0.092115
N        3.709992   -1.425505   -0.052654
N        3.781407    1.306143    0.572694
C        5.100648    1.075091    0.693036
C        5.663644   -0.198842    0.579586
C        4.983900   -1.404321    0.330964
H        6.728913   -0.274207    0.769601
C        6.024341    2.216799    1.009469
H        5.804181    3.082559    0.377480
H        7.067264    1.928163    0.869894
H        5.901329    2.557402    2.043435
H        5.552531   -3.018314    1.594461
H        6.812468   -2.537018    0.458585
C        5.735582   -2.683090    0.566272
H        5.413690   -3.490281   -0.093801
C        3.277542    2.585999    0.978984
C        3.194729    2.866037    2.363822
C        2.726614    4.117854    2.758827
C        2.310063    5.058765    1.821030
C        2.331270    4.741309    0.472367
C        2.812216    3.505947    0.021812
H        1.971338    5.462921   -0.259359
H        1.944252    6.028772    2.148906
H        2.666128    4.355673    3.817806
C        3.521871    1.797282    3.393372
H        4.319666    1.159958    2.992444
C        2.303813    0.895825    3.618106
H        1.898263    0.500001    2.676248
H        2.554713    0.045053    4.262595
H        1.493583    1.455986    4.099124
H        4.859596    3.046602    4.586609
C        4.019416    2.357331    4.720787
H        4.349793    1.545879    5.375988
H        3.231098    2.896625    5.257035
H        3.191431    2.203183   -1.624764
C        2.819868    3.224844   -1.468235
C        3.764221    4.172883   -2.206124
H        3.443540    5.215303   -2.096288
H        4.789615    4.103457   -1.828158
C        1.407832    3.291689   -2.049414
H        1.417092    3.015019   -3.110298
H        0.729928    2.601235   -1.528807
H        0.988188    4.301291   -1.970781
H        3.784340    3.945915   -3.276868
C        3.075908   -2.663590   -0.399251
C        2.303259   -3.333221    0.569860
C        1.620795   -4.493139    0.194526
C        1.707691   -4.987729   -1.099383
C        2.462868   -4.303360   -2.042929
C        3.139474   -3.119993   -1.732018
C        3.904808   -2.444119   -2.863463
H        2.520548   -4.677100   -3.064078
H        1.177678   -5.895595   -1.376745
H        1.012683   -5.011371    0.935338
C        2.198010   -2.846661    2.001820
H        2.787571   -1.923583    2.094445
C        2.786994   -3.867165    2.976180
H        3.821099   -4.128241    2.727372
H        2.771248   -3.479635    4.000532
H        2.205610   -4.796360    2.968408
H        0.695168   -2.147723    3.404975
C        0.754099   -2.520683    2.375616
H        0.326633   -1.763127    1.704522
H        0.117754   -3.410511    2.314590
H        3.463886   -2.874842   -3.774824
H        5.542821   -3.896334   -2.766709
C        5.388736   -2.817448   -2.873343
H        5.855617   -2.500628   -3.811959
H        5.929372   -2.314827   -2.063960
H        4.041220   -0.621278   -4.008244
C        3.745757   -0.930176   -2.999105
H        4.388477   -0.384629   -2.298559
H        2.707191   -0.612823   -2.846302
H        0.812004    0.849406   -4.881844
O       -2.468165   -0.759979   -2.124882
C       -3.471221   -1.132897   -3.080764
H       -3.373277   -0.533387   -3.994401
H       -3.383795   -2.196417   -3.333073
H       -4.436735   -0.937489   -2.606714
163
Int-6_Anisole_AlPdAl_M06L.log
Pd        0.121247   -0.207137   -0.320982
Al       -3.248294   -0.289370   -0.547175
N       -3.603782    1.417334    0.245597
N       -3.518527   -1.305259    1.062905
C       -4.637621    1.474990    1.100961
C       -5.164732    0.332323    1.722445
H       -6.051629    0.482718    2.328298
C       -4.565307   -0.934812    1.816582
C       -5.241524    2.804142    1.456396
H       -4.546856    3.405657    2.050365
H       -6.157841    2.672689    2.033570
H       -5.461478    3.393869    0.562366
C       -5.134912   -1.867882    2.845198
H       -4.848592   -2.906626    2.669248
H       -6.225235   -1.792172    2.845251
H       -4.798722   -1.592353    3.849680
C       -2.961264    2.650757   -0.100854
C       -2.001083    3.178419    0.785876
C       -1.496628    4.454409    0.516782
H       -0.756334    4.886164    1.185120
C       -1.895519    5.161475   -0.610444
C       -2.757228    4.573932   -1.528461
H       -3.009041    5.104943   -2.442538
C       -3.296900    3.304232   -1.303788
C       -2.744111   -2.453211    1.431299
C       -2.751850   -3.591325    0.590947
C       -1.951802   -4.680269    0.939926
H       -1.942984   -5.559306    0.302296
C       -1.168673   -4.662575    2.087960
C       -1.174528   -3.541824    2.902612
H       -0.549764   -3.518888    3.793898
C       -1.946599   -2.418239    2.594311
C       -1.609432   -0.511336   -1.618217
C       -1.345593    0.486515   -2.604425
C       -1.007794   -1.781907   -1.874913
C       -0.704476    0.205559   -3.806748
H       -1.701892    1.501955   -2.434107
C       -0.366892   -2.067839   -3.089531
H       -1.140348   -2.596796   -1.164009
C       -0.252721   -1.090710   -4.070110
H        0.033230   -3.064305   -3.260111
H        0.220193   -1.322808   -5.022257
H       -1.494980    6.154822   -0.799099
H       -0.552686   -5.521778    2.342229
C       -3.622689   -3.638758   -0.650518
C       -5.102416   -3.799277   -0.302035
C       -3.197909   -4.695772   -1.661737
H       -3.528390   -2.672332   -1.160572
H       -5.475788   -2.956142    0.283677
H       -5.705745   -3.849373   -1.213927
H       -5.270687   -4.721913    0.266006
H       -2.132239   -4.627361   -1.906199
H       -3.396732   -5.711849   -1.301642
H       -3.762450   -4.565655   -2.590000
C       -1.843379   -1.210701    3.507299
C       -0.427792   -0.635613    3.480223
C       -2.222234   -1.547501    4.950830
H       -2.525465   -0.431864    3.143675
H       -0.099439   -0.383785    2.460322
H       -0.365670    0.266858    4.099325
H        0.290300   -1.356613    3.888312
H       -3.194884   -2.041519    5.031498
H       -1.482866   -2.219425    5.401384
H       -2.250242   -0.640050    5.563405
C       -4.169512    2.630439   -2.349630
C       -3.834645    3.087851   -3.765923
C       -5.667948    2.763768   -2.082534
H       -3.956094    1.555694   -2.301125
H       -2.756367    3.056599   -3.960239
H       -4.327867    2.439172   -4.496125
H       -4.177720    4.110396   -3.961047
H       -5.967290    2.218076   -1.184679
H       -5.963547    3.814646   -1.975495
H       -6.238269    2.338424   -2.914886
C       -1.471175    2.365474    1.957088
C       -2.304067    2.490862    3.236316
C       -0.018977    2.706907    2.265151
H       -1.496113    1.308335    1.639826
H       -3.282432    2.008321    3.162401
H       -1.777334    2.018917    4.073700
H       -2.458456    3.544087    3.502716
H        0.600551    2.679023    1.363251
H        0.084345    3.698158    2.722988
H        0.392327    1.980680    2.970412
Al        2.463849    0.013585    0.096379
N        3.859479   -1.278216   -0.448916
N        3.790288    1.469311    0.085309
C        5.102992    1.393465   -0.186524
C        5.757589    0.185149   -0.448924
C        5.178502   -1.088518   -0.530573
H        6.831774    0.238437   -0.586822
C        5.940140    2.641441   -0.176882
H        5.448509    3.454055   -0.719773
H        6.920692    2.458010   -0.618542
H        6.091118    3.007672    0.844676
H        6.195442   -2.767058    0.295472
H        7.096627   -1.956593   -0.992205
C        6.099024   -2.265705   -0.675542
H        5.715758   -3.013262   -1.373109
C        3.258726    2.746983    0.468853
C        3.491579    3.220159    1.777631
C        2.979634    4.470691    2.126469
C        2.244461    5.223689    1.218130
C        1.980382    4.717915   -0.047530
C        2.467349    3.469256   -0.445636
H        1.368139    5.292183   -0.738084
H        1.856180    6.197411    1.506852
H        3.150309    4.856332    3.128445
C        4.208801    2.362028    2.805186
H        4.913643    1.708634    2.276271
C        3.209158    1.449329    3.520751
H        2.617597    0.853345    2.811890
H        3.720587    0.759832    4.201550
H        2.498951    2.042311    4.109083
H        5.698914    3.871397    3.330104
C        5.013516    3.170030    3.817179
H        5.605835    2.504458    4.452046
H        4.366144    3.750198    4.483327
H        2.119080    1.825943   -1.738899
C        2.156242    2.921472   -1.824699
C        3.258021    3.263736   -2.825931
H        3.386540    4.349153   -2.915212
H        4.221992    2.834605   -2.531290
C        0.783999    3.342186   -2.333904
H        0.546556    2.797710   -3.254238
H        0.004454    3.110396   -1.598302
H        0.728305    4.413060   -2.563329
H        3.014366    2.872408   -3.819380
C        3.317435   -2.574163   -0.739535
C        3.086259   -3.482918    0.309466
C        2.449888   -4.691478    0.019221
C        2.073676   -5.007156   -1.278671
C        2.334666   -4.106495   -2.303383
C        2.938609   -2.867722   -2.065002
C        3.177698   -1.969691   -3.274026
H        2.048991   -4.353031   -3.325073
H        1.579109   -5.950843   -1.492783
H        2.247616   -5.391108    0.828354
C        3.489529   -3.180529    1.738573
H        4.022507   -2.220238    1.747335
C        4.434507   -4.243061    2.297497
H        5.324791   -4.372741    1.673294
H        4.764427   -3.978970    3.307388
H        3.939113   -5.218313    2.361610
H        2.528066   -2.707329    3.634696
C        2.255057   -3.035358    2.624565
H        1.546790   -2.313937    2.201300
H        1.728727   -3.992809    2.714296
H        2.481515   -2.355780   -4.033239
H        4.863266   -3.192406   -3.957299
C        4.588286   -2.138646   -3.843901
H        4.662186   -1.662203   -4.827108
H        5.334579   -1.658251   -3.201446
H        2.738554   -0.031826   -4.118983
C        2.853305   -0.483269   -3.126223
H        3.653167    0.069098   -2.617613
H        1.909680   -0.322789   -2.587635
H       -0.564849    0.993780   -4.544486
O       -4.658261   -0.596277   -1.545551
C       -4.657031   -1.018524   -2.869644
H       -4.647953   -0.170282   -3.579511
H       -3.785662   -1.649579   -3.131257
H       -5.560690   -1.607630   -3.085822
163
Int-7_Anisole_AlPdAl_M06L.log
Pd        0.139802   -0.188228    1.077740
Al       -2.160870   -0.516899    0.431879
N       -3.227132   -2.162962    0.391484
N       -3.726333    0.603317    0.862991
C       -4.418080   -2.302853    0.987806
C       -5.104261   -1.239406    1.589521
H       -6.024971   -1.494281    2.101714
C       -4.824563    0.125995    1.470226
C       -5.088480   -3.644948    0.999330
H       -5.253225   -3.999388   -0.023848
H       -6.048431   -3.603062    1.514581
H       -4.462042   -4.402526    1.479289
C       -5.863258    1.078005    1.993001
H       -6.509938    0.581228    2.718120
H       -6.498083    1.450883    1.181186
H       -5.408145    1.957609    2.455733
C       -2.647418   -3.338879   -0.203168
C       -2.822737   -3.571916   -1.581545
C       -2.297614   -4.743638   -2.132452
H       -2.423254   -4.930312   -3.197324
C       -1.612539   -5.662448   -1.348131
H       -1.213488   -6.570568   -1.792424
C       -1.418791   -5.399631    0.001010
H       -0.853619   -6.101072    0.612023
C       -1.917759   -4.239300    0.599385
C       -3.491542   -2.558687   -2.487851
H       -3.996500   -1.818854   -1.853107
C       -2.426026   -1.826486   -3.308818
H       -1.704224   -1.312039   -2.660206
H       -2.876674   -1.080401   -3.972794
H       -1.864792   -2.534594   -3.930819
C       -4.546310   -3.179241   -3.399247
H       -4.103986   -3.883298   -4.112394
H       -5.051272   -2.404711   -3.986002
H       -5.308362   -3.721955   -2.831290
C       -1.621206   -3.982449    2.064814
H       -2.138187   -3.063969    2.368015
C       -0.123873   -3.750863    2.265527
H        0.097206   -3.513626    3.312080
H        0.244954   -2.914256    1.661912
H        0.447506   -4.647713    1.991767
C       -2.103350   -5.121214    2.962953
H       -3.175245   -5.319132    2.856306
H       -1.912331   -4.884467    4.013981
H       -1.575807   -6.055602    2.739977
C       -3.735410    1.996594    0.510542
C       -2.932232    2.915743    1.209785
C       -2.984523    4.261118    0.826684
H       -2.369830    4.982886    1.359420
C       -3.796520    4.688338   -0.213283
H       -3.822652    5.739657   -0.490556
C       -4.572375    3.764562   -0.905390
H       -5.192162    4.098363   -1.733725
C       -4.556945    2.412433   -0.562931
C       -2.054689    2.512270    2.377123
H       -1.914244    1.425043    2.346725
C       -0.671349    3.146124    2.283357
H       -0.706903    4.233490    2.410799
H       -0.205694    2.933292    1.314112
H       -0.007693    2.751768    3.058231
C       -2.725361    2.852598    3.707898
H       -2.911480    3.930295    3.790324
H       -2.087727    2.558315    4.547891
H       -3.685672    2.339356    3.826391
C       -5.325898    1.409881   -1.404403
H       -5.576992    0.542629   -0.781550
C       -4.423023    0.903419   -2.528047
H       -4.147389    1.723926   -3.201508
H       -4.919689    0.126095   -3.120785
H       -3.489734    0.484287   -2.130409
C       -6.633693    1.955028   -1.967390
H       -7.265697    2.391191   -1.187022
H       -7.200945    1.155453   -2.453045
H       -6.463980    2.727854   -2.724575
H       -1.208172   -0.751548    2.029362
C        1.378838   -0.340302    2.770048
C        2.440005   -1.255818    2.813996
C        1.114003    0.343312    3.961620
C        3.220690   -1.448063    3.956932
C        1.881715    0.177572    5.119229
C        2.945088   -0.715607    5.111972
H        4.039735   -2.163414    3.956131
H        1.635689    0.732649    6.022043
H        3.552951   -0.864224    6.001012
H        0.262531    1.021709    4.002530
O        2.665978   -1.976637    1.653235
C        3.332587   -3.208589    1.806116
H        4.409853   -3.088770    1.996739
H        2.896491   -3.795106    2.627107
H        3.211865   -3.744573    0.861853
Al        1.701661    0.563551   -0.615006
N        2.006231    2.315712   -1.501409
N        3.017251   -0.322517   -1.772138
C        3.434230    0.151585   -2.965023
C        3.226348    1.465770   -3.388172
C        2.697519    2.516583   -2.630303
C        3.010225    3.911554   -3.092992
H        2.121504    4.537831   -3.202093
H        3.638991    4.410558   -2.346814
H        3.549832    3.896051   -4.040483
C        4.249509   -0.719270   -3.879716
H        4.494118   -0.188895   -4.800668
H        3.712978   -1.638277   -4.134960
H        3.668773    1.735777   -4.339815
H        5.181440   -1.037161   -3.400056
C        3.668596   -1.551676   -1.376680
C        4.837254   -1.453943   -0.598525
C        5.630463   -2.595717   -0.460419
C        5.254294   -3.804879   -1.033626
C        4.029974   -3.908454   -1.683780
C        3.208667   -2.790724   -1.853342
H        3.705407   -4.870827   -2.071346
H        5.894415   -4.677333   -0.933736
H        6.551788   -2.537205    0.113643
C        5.218995   -0.147573    0.071930
H        4.276063    0.372994    0.304419
H        5.349159   -0.985117    2.078440
H        5.501071    1.032245   -1.756516
C        6.041232    0.759633   -0.844398
H        6.973777    0.264671   -1.140839
H        6.925059   -0.794160    1.277768
H        6.309300    1.689587   -0.330588
C        5.931423   -0.349780    1.403637
H        6.075521    0.614953    1.900960
C        1.813608   -2.917319   -2.422593
C        0.857752   -3.125643   -1.246320
H        1.063347   -4.086872   -0.758426
H       -0.184813   -3.134599   -1.578346
H        0.967119   -2.341793   -0.485454
H        1.550266   -1.965099   -2.905187
C        1.645024   -4.026533   -3.452526
H        2.352460   -3.937738   -4.284367
H        1.779445   -5.017576   -3.004429
H        0.630940   -4.006079   -3.864249
C        2.271508    3.966200    0.298143
C        1.547780    3.493955   -0.810938
C        0.397014    4.165894   -1.282751
C       -0.014060    5.312992   -0.602929
C        0.685832    5.789965    0.500862
C        1.815411    5.120228    0.943240
H        2.361291    5.490044    1.809036
H        0.344114    6.684809    1.015155
H       -0.896954    5.845060   -0.946075
C       -0.357394    3.664643   -2.501314
C       -1.173247    4.747147   -3.198379
H       -0.579276    5.639652   -3.422912
H       -2.029301    5.055018   -2.586689
H       -2.064130    2.793986   -1.490464
H       -1.577950    4.363894   -4.139937
H        0.383561    3.299814   -3.225067
H       -0.711972    1.678983   -1.641761
C       -1.253053    2.479719   -2.155560
H       -1.702033    2.056881   -3.061807
C        3.514995    3.275424    0.822299
H        3.759997    2.451319    0.138309
H        2.400898    1.992902    2.191572
C        3.253483    2.679311    2.204259
H        3.035664    3.466565    2.936225
H        4.122590    2.119167    2.568081
H        5.609266    3.680187    1.213177
C        4.723780    4.208873    0.844072
H        4.557814    5.063888    1.508561
H        4.958231    4.603945   -0.150250
163
Int-8_Anisole_AlPdAl_M06L.log
Pd        0.010643    0.218218    0.566573
Al        2.310946    0.801247    0.520227
N        3.062393    2.427920   -0.276611
N        4.053786   -0.058275    0.547625
C        4.343661    2.801088   -0.226814
C        5.349782    1.959729    0.271729
H        6.347639    2.379250    0.328608
C        5.228132    0.599701    0.566009
C        4.754898    4.156430   -0.724081
H        5.837982    4.220487   -0.836941
H        4.438871    4.941221   -0.028304
H        4.279827    4.388533   -1.681496
C        6.491836   -0.153201    0.866454
H        7.320800    0.533563    1.042318
H        6.767501   -0.816295    0.039776
H        6.366896   -0.799466    1.740688
C        2.093231    3.327222   -0.833498
C        1.571787    3.034690   -2.109794
C        0.602011    3.891882   -2.633600
H        0.182722    3.689327   -3.615419
C        0.159272    4.996805   -1.917161
H       -0.598982    5.650820   -2.341425
C        0.674549    5.256479   -0.654498
H        0.306458    6.109788   -0.088804
C        1.641615    4.428379   -0.081412
C        2.086864    1.853295   -2.911652
H        2.317193    1.044618   -2.203718
C        1.059281    1.294738   -3.885814
H        0.119118    1.056648   -3.377204
H        1.437374    0.374715   -4.343006
H        0.839644    1.992638   -4.702253
C        3.389174    2.198135   -3.636275
H        3.246412    3.042498   -4.320862
H        3.741770    1.345448   -4.228495
H        4.189260    2.463785   -2.937798
C        2.123214    4.698777    1.332038
H        3.043821    4.126581    1.498939
C        1.097331    4.200189    2.348175
H        1.450201    4.356406    3.373256
H        0.877785    3.135107    2.218663
H        0.147633    4.737560    2.240180
C        2.448404    6.171987    1.568185
H        3.144655    6.570697    0.821749
H        2.895762    6.311112    2.557041
H        1.547151    6.793539    1.536406
C        4.136528   -1.492221    0.509402
C        3.915761   -2.257751    1.667606
C        4.136239   -3.635901    1.597224
H        3.977909   -4.239424    2.489374
C        4.545486   -4.244224    0.418661
H        4.724582   -5.316354    0.390281
C        4.688095   -3.481975   -0.734060
H        4.961855   -3.964214   -1.670974
C        4.479659   -2.102240   -0.715592
C        3.426254   -1.647369    2.964119
H        3.430637   -0.555300    2.851522
C        1.982878   -2.077540    3.228909
H        1.911955   -3.168743    3.322152
H        1.315537   -1.766737    2.412611
H        1.609457   -1.632957    4.157764
C        4.327538   -1.993672    4.146955
H        4.330689   -3.070819    4.348034
H        3.977024   -1.495792    5.056072
H        5.365087   -1.688979    3.975235
C        4.564454   -1.316577   -2.011879
H        4.511712   -0.246679   -1.776122
C        3.352937   -1.650084   -2.883181
H        3.357917   -2.710588   -3.165631
H        3.353006   -1.059692   -3.807497
H        2.417396   -1.451436   -2.347994
C        5.863721   -1.556199   -2.775721
H        6.746309   -1.321109   -2.171967
H        5.900634   -0.932282   -3.674749
H        5.956446   -2.598361   -3.100813
C       -0.953644    1.087000    2.198034
C       -1.643979    2.302790    2.016665
C       -0.837422    0.649433    3.523536
C       -2.168460    3.035686    3.085356
C       -1.345107    1.366888    4.612972
C       -2.007226    2.567309    4.391782
H       -2.687743    3.975146    2.917264
H       -1.212622    0.989798    5.625145
H       -2.406758    3.144592    5.222141
H        1.180607   -0.263732   -0.634269
H       -0.299934   -0.277340    3.724409
O       -1.721359    2.751384    0.712115
C       -2.269367    4.031479    0.515961
H       -3.310030    4.095672    0.858881
H       -1.681448    4.808776    1.029199
H       -2.237242    4.219800   -0.559510
Al       -1.933175   -0.897108   -0.476590
N       -2.105525   -2.815664   -0.935251
N       -3.805257   -0.599859   -0.946302
C       -4.638626   -1.442275   -1.584930
C       -4.322924   -2.778644   -1.839187
C       -3.175445   -3.457967   -1.407754
C       -3.222684   -4.958337   -1.412501
H       -2.256748   -5.414196   -1.635265
H       -3.512457   -5.307281   -0.413397
H       -3.969539   -5.326731   -2.118423
C       -6.011514   -0.977152   -1.976054
H       -6.583683   -1.786068   -2.432001
H       -5.963004   -0.143106   -2.683655
H       -5.099741   -3.380390   -2.297114
H       -6.559716   -0.603542   -1.104594
C       -4.361339    0.656159   -0.515888
C       -4.759855    0.774747    0.831185
C       -5.397230    1.956528    1.218129
C       -5.622765    2.983721    0.309432
C       -5.155136    2.873641   -0.994045
C       -4.502948    1.718089   -1.426920
H       -5.286220    3.703316   -1.685436
H       -6.133806    3.888098    0.629665
H       -5.714588    2.076269    2.249849
C       -4.507682   -0.343391    1.830347
H       -3.491030   -0.728191    1.631145
H       -3.849019    0.994794    3.419585
H       -5.432603   -1.991109    0.694070
C       -5.488429   -1.507952    1.673513
H       -6.519217   -1.164745    1.823406
H       -5.515991    0.404222    3.609723
H       -5.285891   -2.275985    2.429204
C       -4.506719    0.134517    3.275371
H       -4.155028   -0.665819    3.933510
C       -3.906576    1.643486   -2.818588
C       -2.531363    2.316024   -2.827046
H       -2.631475    3.395164   -2.654618
H       -2.033909    2.180879   -3.794710
H       -1.873623    1.926233   -2.038922
H       -3.753585    0.584961   -3.065799
C       -4.805016    2.242059   -3.896118
H       -5.809360    1.804799   -3.886071
H       -4.919115    3.324527   -3.773731
H       -4.376193    2.076996   -4.889255
C       -0.966960   -4.036411    0.853089
C       -0.984995   -3.588287   -0.481099
C        0.092759   -3.822247   -1.357961
C        1.194809   -4.516888   -0.851768
C        1.228425   -4.978463    0.458451
C        0.153897   -4.738260    1.300816
H        0.182616   -5.089918    2.330620
H        2.097653   -5.518096    0.821573
H        2.045172   -4.696547   -1.508612
C        0.116405   -3.451112   -2.835441
C       -0.239686   -2.011258   -3.202174
H        0.206328   -1.287376   -2.512635
H       -1.324318   -1.843937   -3.218245
H       -1.775575   -4.257345   -3.564793
H        0.127451   -1.788272   -4.210688
H        1.166444   -3.588561   -3.129139
H       -0.481376   -5.465977   -3.454987
C       -0.700236   -4.420020   -3.693533
H       -0.480603   -4.263696   -4.754976
C       -2.105103   -3.758750    1.817332
H       -2.945680   -3.336678    1.249226
H       -1.335076   -1.792704    2.379928
C       -1.685354   -2.717998    2.854760
H       -0.864992   -3.096105    3.477419
H       -2.518764   -2.460725    3.519090
H       -3.482352   -4.813530    3.120174
C       -2.607970   -5.030180    2.498031
H       -1.844161   -5.461958    3.154026
H       -2.889976   -5.802462    1.774468
163
Int-9_Anisole_AlPdAl_M06L.log
Pd        0.021566    0.003765   -0.646496
Al       -2.323836    0.630562    0.478421
N       -4.240365    0.259762    0.286486
N       -2.502777    2.552472    0.286151
C       -5.174353    1.207867    0.398397
C       -4.884943    2.562243    0.650875
H       -5.742446    3.205477    0.812818
C       -3.652389    3.207618    0.509206
C       -6.619989    0.872701    0.157437
H       -6.801802    0.824758   -0.922910
H       -7.273802    1.644010    0.567772
H       -6.908813   -0.099220    0.560673
C       -3.644357    4.708602    0.550125
H       -4.630732    5.103869    0.796106
H       -3.327844    5.131034   -0.409246
H       -2.921298    5.069428    1.289855
C       -4.680333   -1.084671    0.017386
C       -4.760836   -1.550681   -1.305316
C       -5.240441   -2.847008   -1.523956
H       -5.315497   -3.214127   -2.546092
C       -5.617047   -3.664203   -0.468865
H       -5.997835   -4.664141   -0.659177
C       -5.481827   -3.203489    0.836171
H       -5.742276   -3.855788    1.666557
C       -5.001301   -1.922066    1.107304
C       -4.312709   -0.727778   -2.496668
H       -3.954520    0.240890   -2.126748
C       -3.139511   -1.413531   -3.195668
H       -2.287164   -1.512131   -2.515961
H       -2.804141   -0.838104   -4.064919
H       -3.417309   -2.414238   -3.548355
C       -5.451729   -0.464890   -3.479512
H       -5.828111   -1.398620   -3.913104
H       -5.110239    0.165927   -4.307552
H       -6.299693    0.038112   -3.003075
C       -4.803048   -1.474746    2.543517
H       -4.067889   -0.662565    2.532766
C       -4.231001   -2.588460    3.418419
H       -3.864961   -2.173607    4.363206
H       -3.392527   -3.093282    2.931119
H       -4.986120   -3.344694    3.663545
C       -6.084931   -0.929111    3.175671
H       -6.429548   -0.008141    2.697645
H       -5.921917   -0.703755    4.234713
H       -6.897101   -1.663812    3.114474
C       -1.426375    3.309152   -0.298804
C       -0.456211    3.930795    0.505132
C        0.505952    4.735740   -0.109622
H        1.260618    5.217353    0.508264
C        0.513588    4.927347   -1.484342
H        1.254875    5.578399   -1.942920
C       -0.421789    4.267889   -2.271642
H       -0.401013    4.390605   -3.353133
C       -1.392019    3.439775   -1.703504
C       -0.384910    3.694628    1.995715
H       -1.319347    3.205691    2.300651
C        0.777094    2.744915    2.284161
H        1.721730    3.202368    1.970493
H        0.665872    1.801145    1.732909
H        0.849169    2.510947    3.352817
C       -0.241804    4.981892    2.803182
H        0.719965    5.471355    2.610160
H       -0.281861    4.767458    3.876033
H       -1.031023    5.706501    2.574934
C       -2.375981    2.723623   -2.606335
H       -2.938998    2.015010   -1.988658
C       -1.653141    1.912027   -3.678371
H       -1.072689    2.553719   -4.351639
H       -2.375629    1.364133   -4.294230
H       -0.967466    1.185702   -3.220497
C       -3.383245    3.688356   -3.230161
H       -3.963797    4.220288   -2.468815
H       -4.091913    3.150096   -3.869661
H       -2.881955    4.440598   -3.850724
C       -1.619678   -0.074289    2.207306
C       -1.353816   -1.443995    2.038642
C       -1.201464    0.482939    3.417529
C       -0.627415   -2.208984    2.944052
C       -0.498362   -0.260309    4.371278
C       -0.193537   -1.594392    4.121170
H       -0.420233   -3.259311    2.750979
H       -0.170751    0.207650    5.296754
H        0.373726   -2.171591    4.848608
H       -1.719709    0.189078   -1.029016
H       -1.397434    1.534796    3.623249
O       -1.937691   -1.953187    0.901245
C       -1.379341   -3.120247    0.325294
H       -0.297058   -2.996846    0.176357
H       -1.575265   -4.007309    0.944349
H       -1.870866   -3.247641   -0.642781
Al        2.352281   -0.457581   -0.466735
N        4.071529    0.522190   -0.516452
N        3.272557   -2.138566   -0.902270
C        4.490707   -2.272888   -1.446689
C        5.410357   -1.220663   -1.496552
C        5.256075    0.049583   -0.923381
C        6.506192    0.852757   -0.705680
H        6.366455    1.916760   -0.905809
H        6.809407    0.772904    0.345463
H        7.326359    0.474212   -1.317974
C        4.933693   -3.611428   -1.958645
H        5.959683   -3.575591   -2.327106
H        4.283349   -3.952856   -2.770563
H        6.390893   -1.455277   -1.894938
H        4.865813   -4.372610   -1.174329
C        2.493248   -3.323930   -0.675552
C        2.481029   -3.870495    0.628951
C        1.729516   -5.027443    0.847395
C        0.997393   -5.617819   -0.177666
C        0.984803   -5.038508   -1.437902
C        1.723728   -3.883249   -1.711723
H        0.382016   -5.479588   -2.229279
H        0.420033   -6.517913    0.016058
H        1.705938   -5.469713    1.839162
C        3.243305   -3.206568    1.765354
H        3.040615   -2.123788    1.690168
H        1.699456   -3.556204    3.269608
H        5.197727   -2.943809    0.780100
C        4.759267   -3.399627    1.670253
H        5.012416   -4.466432    1.668257
H        3.059493   -4.692202    3.349099
H        5.250256   -2.948072    2.539787
C        2.780300   -3.651665    3.146825
H        3.258722   -3.038225    3.916905
C        1.620554   -3.243028   -3.082450
C        0.255324   -2.573590   -3.242195
H       -0.549416   -3.317666   -3.187584
H        0.173830   -2.063739   -4.209068
H        0.080003   -1.827237   -2.449538
H        2.384380   -2.457585   -3.151590
C        1.864262   -4.238536   -4.215124
H        2.820646   -4.763097   -4.113670
H        1.079058   -5.001433   -4.253278
H        1.862412   -3.727174   -5.182518
C        4.315543    1.819752    1.543462
C        4.067363    1.794118    0.155031
C        3.824480    2.977588   -0.570969
C        3.898717    4.188095    0.126748
C        4.181224    4.239274    1.485677
C        4.373674    3.057418    2.187910
H        4.559019    3.089709    3.259422
H        4.229543    5.196422    1.998443
H        3.725530    5.111125   -0.424804
C        3.541923    3.055103   -2.065407
C        2.420609    2.163081   -2.592834
H        1.551394    2.126689   -1.924944
H        2.759802    1.132442   -2.756223
H        5.142591    1.836079   -2.910418
H        2.077884    2.536997   -3.564687
H        3.204221    4.089956   -2.218699
H        5.623513    3.512460   -2.578006
C        4.799420    2.876322   -2.918283
H        4.587304    3.133134   -3.961327
C        4.470914    0.548092    2.359299
H        4.617911   -0.292093    1.666196
H        2.310417    0.179281    2.512539
C        3.193759    0.271875    3.158048
H        2.992241    1.087138    3.863301
H        3.282582   -0.656113    3.735381
H        5.811862   -0.376742    3.789813
C        5.684158    0.586413    3.285337
H        5.573000    1.344896    4.067658
H        6.609333    0.808255    2.743298
163
TS3_Anisole_AlPdAl_M06L.log
Pd        0.167439   -0.188963   -0.902704
Al       -2.136941   -0.091053   -0.072046
N       -3.407180    1.451233   -0.373238
N       -3.585538   -1.157084    0.786698
C       -4.709850    1.482984   -0.084471
C       -5.420517    0.356703    0.365095
H       -6.486895    0.494639    0.508465
C       -4.884826   -0.831170    0.873263
C       -5.483730    2.774746   -0.129008
H       -5.351500    3.314096    0.815661
H       -6.552048    2.582050   -0.247667
H       -5.151097    3.449944   -0.917882
C       -5.830279   -1.714917    1.640579
H       -5.619326   -2.776990    1.494558
H       -6.866164   -1.509124    1.364232
H       -5.730416   -1.527034    2.716025
C       -2.768203    2.706119   -0.666892
C       -2.166475    3.427517    0.381972
C       -1.637110    4.690714    0.099674
H       -1.177756    5.263376    0.903023
C       -1.680465    5.219271   -1.181475
C       -2.209059    4.461436   -2.220056
H       -2.192368    4.858326   -3.231595
C       -2.745141    3.191666   -1.993469
C       -3.131710   -2.234645    1.625062
C       -2.863507   -3.500069    1.064093
C       -2.474648   -4.534372    1.919151
H       -2.274301   -5.519625    1.507595
C       -2.327746   -4.326180    3.285433
C       -2.539002   -3.060610    3.812687
H       -2.381750   -2.885810    4.875164
C       -2.938982   -1.996139    3.000845
C       -1.138055   -1.000707   -2.739220
C       -0.435851    0.127141   -3.227642
C       -0.714179   -2.293115   -3.096748
C        0.664725   -0.066901   -4.073400
H       -0.814523    1.125022   -3.027452
C        0.377294   -2.456646   -3.942078
H       -1.247973   -3.153299   -2.704206
C        1.057869   -1.348256   -4.452068
H        0.696682   -3.461735   -4.205497
H        1.908680   -1.484479   -5.113975
H       -1.272525    6.207340   -1.380034
H       -2.024442   -5.145057    3.932275
C       -3.010143   -3.735151   -0.426685
C       -4.471781   -3.932557   -0.834543
C       -2.164825   -4.896846   -0.933837
H       -2.648841   -2.823204   -0.921623
H       -5.074544   -3.038594   -0.652363
H       -4.548115   -4.168199   -1.902024
H       -4.923806   -4.764710   -0.281410
H       -1.111346   -4.778288   -0.659370
H       -2.515867   -5.861111   -0.549057
H       -2.224060   -4.959634   -2.026052
C       -3.077258   -0.613982    3.612524
C       -1.688532   -0.029809    3.878588
C       -3.912619   -0.607297    4.890628
H       -3.578986    0.042943    2.889215
H       -1.094938    0.040313    2.957176
H       -1.764345    0.972962    4.315090
H       -1.132050   -0.659487    4.583802
H       -4.899614   -1.058261    4.743259
H       -3.420167   -1.157691    5.699691
H       -4.061908    0.418258    5.243819
C       -3.244982    2.349635   -3.156210
C       -2.540253    2.687907   -4.469171
C       -4.758929    2.408931   -3.378113
H       -2.999736    1.313585   -2.898868
H       -1.455160    2.774389   -4.351918
H       -2.735123    1.909299   -5.213937
H       -2.902229    3.632584   -4.891017
H       -5.322434    1.928066   -2.575113
H       -5.107572    3.444878   -3.466594
H       -5.022368    1.894830   -4.309294
C       -2.055552    2.878545    1.792292
C       -3.021118    3.561462    2.759463
C       -0.620704    2.969254    2.298478
H       -2.321097    1.812302    1.766542
H       -4.066655    3.421849    2.465371
H       -2.907238    3.154482    3.771052
H       -2.832280    4.640052    2.813494
H        0.068025    2.423431    1.639453
H       -0.275415    4.005160    2.361250
H       -0.540294    2.542061    3.303236
Al        2.444620    0.112179   -0.164765
N        3.766747   -1.376241   -0.002751
N        3.762447    1.364396    0.587889
C        5.077913    1.155457    0.773181
C        5.667299   -0.109754    0.701010
C        5.016414   -1.330502    0.448617
H        6.723246   -0.164674    0.943544
C        5.967581    2.314115    1.125854
H        5.750683    3.179342    0.492096
H        7.020152    2.046773    1.019003
H        5.805286    2.645182    2.157582
H        5.576526   -2.872262    1.802620
H        6.847659   -2.447033    0.659067
C        5.769702   -2.592135    0.759936
H        5.459421   -3.434361    0.139094
C        3.219421    2.629331    0.988522
C        3.078799    2.889009    2.373253
C        2.579773    4.128992    2.767427
C        2.185259    5.077690    1.827972
C        2.261489    4.779171    0.477193
C        2.778026    3.557614    0.028169
H        1.918534    5.506026   -0.257550
H        1.794052    6.038062    2.155035
H        2.476084    4.350669    3.826568
C        3.380837    1.811315    3.401312
H        4.204751    1.191782    3.026180
C        2.169055    0.888452    3.563665
H        1.810841    0.496216    2.601330
H        2.406287    0.034987    4.210015
H        1.330047    1.430637    4.015117
H        4.647528    3.065530    4.665435
C        3.814147    2.360882    4.755427
H        4.130919    1.545610    5.412659
H        2.995511    2.879605    5.266085
H        3.260206    2.296176   -1.623257
C        2.847536    3.301914   -1.464807
C        3.780573    4.294828   -2.156557
H        3.417087    5.323141   -2.047604
H        4.793356    4.259362   -1.741850
C        1.452714    3.328476   -2.089595
H        1.506714    3.095038   -3.159736
H        0.793150    2.590057   -1.612192
H        0.985187    4.314632   -1.988704
H        3.848449    4.082708   -3.228487
C        3.156894   -2.623893   -0.352805
C        2.339650   -3.277494    0.590899
C        1.662096   -4.434564    0.198686
C        1.789261   -4.937954   -1.088458
C        2.593293   -4.273489   -2.005491
C        3.276793   -3.099265   -1.675140
C        4.124213   -2.466544   -2.773122
H        2.689503   -4.658370   -3.019776
H        1.256306   -5.839623   -1.380362
H        1.022444   -4.941761    0.920406
C        2.191383   -2.782912    2.016681
H        2.773212   -1.856103    2.119706
C        2.760946   -3.797931    3.008775
H        3.800901   -4.058240    2.784559
H        2.720904   -3.406004    4.030871
H        2.181443   -4.728290    2.991626
H        0.650599   -2.101560    3.387132
C        0.737521   -2.462739    2.355409
H        0.328195   -1.697764    1.681426
H        0.103351   -3.352199    2.268090
H        3.698817   -2.873575   -3.702674
H        5.658227   -4.021607   -2.611429
C        5.580111   -2.934526   -2.715941
H        6.113126   -2.642223   -3.626964
H        6.109272   -2.473920   -1.874861
H        4.426222   -0.663941   -3.917005
C        4.072929   -0.945735   -2.918177
H        4.722032   -0.438343   -2.195932
H        3.053596   -0.559113   -2.804461
H        1.203613    0.805443   -4.437356
O       -2.454550   -0.837376   -2.206624
C       -3.515229   -1.206075   -3.098136
H       -3.445584   -0.643533   -4.037823
H       -3.489845   -2.280630   -3.314300
H       -4.444640   -0.953574   -2.580670
163
TS4_Anisole_AlPdAl_M06L.log
Pd        0.053467   -0.254851   -0.769111
Al       -2.279786   -0.070973   -0.163851
N       -3.364305    1.579609   -0.103156
N       -3.519972   -1.064910    0.981374
C       -4.613190    1.667733    0.361923
C       -5.306482    0.564210    0.888350
H       -6.334344    0.746065    1.182611
C       -4.768288   -0.667834    1.279013
C       -5.317303    2.996802    0.428694
H       -4.985810    3.551506    1.313262
H       -6.397123    2.858371    0.509915
H       -5.101169    3.634531   -0.429019
C       -5.636196   -1.531874    2.151029
H       -5.522196   -2.594503    1.921413
H       -6.686005   -1.249649    2.053965
H       -5.355193   -1.413754    3.203682
C       -2.692654    2.802759   -0.451670
C       -1.896226    3.432792    0.524794
C       -1.336602    4.675693    0.214661
H       -0.718202    5.180779    0.952348
C       -1.542778    5.266224   -1.024420
C       -2.257508    4.587383   -2.003607
H       -2.359277    5.027958   -2.991654
C       -2.827164    3.336141   -1.751581
C       -3.003497   -2.187888    1.719589
C       -2.886340   -3.447611    1.098012
C       -2.468568   -4.531228    1.874749
H       -2.386809   -5.512843    1.415786
C       -2.150750   -4.376874    3.218851
C       -2.199070   -3.115279    3.794475
H       -1.894762   -2.982916    4.830980
C       -2.614863   -2.001344    3.061346
C       -1.096948   -0.722776   -2.429907
C       -0.782840    0.335081   -3.345612
C       -0.685712   -2.042103   -2.807566
C       -0.116089    0.081589   -4.536648
H       -1.057813    1.350636   -3.076135
C       -0.023331   -2.260998   -4.008663
H       -0.884871   -2.872563   -2.134371
C        0.259726   -1.216582   -4.894433
H        0.285852   -3.275934   -4.253981
H        0.778588   -1.408075   -5.829249
H       -1.109586    6.239334   -1.243195
H       -1.833932   -5.234450    3.806656
C       -3.216503   -3.624827   -0.370502
C       -4.723626   -3.729454   -0.610736
C       -2.496348   -4.806553   -1.009211
H       -2.865622   -2.719965   -0.882005
H       -5.249887   -2.815972   -0.318529
H       -4.935769   -3.905228   -1.670997
H       -5.153738   -4.564496   -0.044400
H       -1.422669   -4.790249   -0.792181
H       -2.896650   -5.768311   -0.667520
H       -2.618376   -4.776424   -2.097132
C       -2.554749   -0.628726    3.705601
C       -1.096326   -0.174802    3.801336
C       -3.219086   -0.583490    5.079545
H       -3.080548    0.086470    3.059496
H       -0.618855   -0.134528    2.812453
H       -1.027302    0.819879    4.257334
H       -0.515218   -0.866035    4.424210
H       -4.255060   -0.937396    5.051955
H       -2.683022   -1.201311    5.808391
H       -3.226185    0.439869    5.468579
C       -3.500989    2.553457   -2.868325
C       -2.969086    2.936606   -4.248273
C       -5.029433    2.633463   -2.886730
H       -3.237899    1.504412   -2.692230
H       -1.876441    3.000633   -4.270343
H       -3.273856    2.190292   -4.988835
H       -3.365267    3.903098   -4.581284
H       -5.490028    2.130070   -2.033426
H       -5.376209    3.673920   -2.898863
H       -5.415174    2.149509   -3.790902
C       -1.619326    2.774658    1.864749
C       -2.669386    3.108230    2.925153
C       -0.219005    3.083130    2.374047
H       -1.651164    1.686689    1.699331
H       -3.648264    2.678929    2.688913
H       -2.368846    2.706189    3.899796
H       -2.790411    4.192296    3.039187
H        0.540094    2.834521    1.622783
H       -0.093009    4.136203    2.648951
H       -0.008446    2.492539    3.270482
Al        2.343879   -0.044544    0.144639
N        3.638854   -1.504286   -0.154722
N        3.800900    1.203374    0.536001
C        5.123241    0.967036    0.493807
C        5.660501   -0.311246    0.313066
C        4.954078   -1.498690    0.064168
H        6.739391   -0.395587    0.383084
C        6.086265    2.105789    0.673708
H        5.809620    2.953613    0.039456
H        7.105239    1.799147    0.433699
H        6.076512    2.482877    1.702083
H        5.526245   -3.308125    1.028681
H        6.796067   -2.616815    0.009289
C        5.720761   -2.788826    0.082309
H        5.410304   -3.468569   -0.713702
C        3.354426    2.525338    0.871583
C        3.417743    2.944532    2.219731
C        3.002217    4.239485    2.527307
C        2.506700    5.088559    1.541829
C        2.389253    4.636661    0.236103
C        2.800991    3.349050   -0.126640
H        1.965637    5.287692   -0.526440
H        2.187441    6.094809    1.801887
H        3.050742    4.585528    3.556640
C        3.843079    1.978082    3.311716
H        4.589668    1.291866    2.893309
C        2.650651    1.122399    3.749976
H        2.149084    0.641950    2.898525
H        2.961405    0.335882    4.446853
H        1.898210    1.740662    4.252973
H        5.307888    3.315366    4.227003
C        4.481258    2.658455    4.516916
H        4.872327    1.911151    5.213624
H        3.757703    3.263329    5.073929
H        2.839459    1.816938   -1.603897
C        2.658656    2.898223   -1.566926
C        3.708201    3.554885   -2.461520
H        3.595859    4.645457   -2.469716
H        4.726274    3.329500   -2.124847
C        1.246760    3.119249   -2.101413
H        1.151472    2.682555   -3.102413
H        0.499042    2.635112   -1.457105
H        0.994153    4.183343   -2.174765
H        3.612341    3.201166   -3.493590
C        2.987165   -2.716695   -0.563109
C        2.363174   -3.521775    0.409246
C        1.664296   -4.656327   -0.010716
C        1.604923   -5.002855   -1.353047
C        2.219266   -4.189442   -2.296273
C        2.892899   -3.017917   -1.938436
C        3.477175   -2.182289   -3.071908
H        2.158914   -4.446107   -3.352162
H        1.068554   -5.894808   -1.666761
H        1.162394   -5.274314    0.732682
C        2.412964   -3.193616    1.888424
H        3.035353   -2.297828    2.021818
C        3.058182   -4.322986    2.691428
H        4.060033   -4.570489    2.324833
H        3.142001   -4.050414    3.748452
H        2.457253   -5.237681    2.637020
H        1.061901   -2.585878    3.480229
C        1.017229   -2.883735    2.425753
H        0.532249   -2.078838    1.857362
H        0.368520   -3.763603    2.359786
H        2.986024   -2.578045   -3.972769
H        5.251922   -3.453689   -3.261351
C        4.981120   -2.392516   -3.258147
H        5.309111   -1.959846   -4.209148
H        5.555602   -1.895117   -2.468830
H        3.345259   -0.257676   -4.043004
C        3.155835   -0.688383   -3.053090
H        3.790831   -0.142432   -2.343677
H        2.102412   -0.496575   -2.809012
H        0.124174    0.919401   -5.191148
O       -2.668278   -0.674120   -1.958154
C       -3.666248   -1.021273   -2.909829
H       -3.517070   -0.448371   -3.834395
H       -3.616932   -2.092592   -3.143436
H       -4.646281   -0.781965   -2.483993
163
TS-5_Direct_CO_Anisole_AlPdAl_M06L.log
Pd        0.486220   -0.392176    1.170236
Al       -1.839179   -0.453768    0.092111
N       -2.766876   -2.236261    0.231882
N       -3.277617    0.376747    1.202437
C       -3.724672   -2.571756    1.102391
C       -4.323083   -1.650192    1.974244
H       -5.070107   -2.048694    2.651636
C       -4.186350   -0.259044    1.956021
C       -4.239152   -3.981403    1.151827
H       -4.433729   -4.370428    0.147806
H       -5.154000   -4.046978    1.742391
H       -3.496145   -4.646461    1.602345
C       -5.167757    0.532892    2.772942
H       -5.641614   -0.094418    3.529838
H       -5.958882    0.940443    2.133389
H       -4.697009    1.392470    3.257258
C       -2.332984   -3.216878   -0.724339
C       -2.795672   -3.094404   -2.054979
C       -2.388009   -4.043840   -2.994254
H       -2.744689   -3.967574   -4.017554
C       -1.521508   -5.074316   -2.648051
C       -1.046761   -5.157617   -1.347911
H       -0.350132   -5.949384   -1.077493
C       -1.437065   -4.242679   -0.364060
C       -3.437879    1.793716    1.039134
C       -2.623639    2.689857    1.760219
C       -2.863883    4.058922    1.619075
H       -2.255102    4.760706    2.184265
C       -3.842199    4.539472    0.758865
C       -4.584230    3.645797   -0.002121
H       -5.324596    4.020068   -0.707276
C       -4.403903    2.266076    0.124914
C        1.559429   -0.867673    2.938481
C        2.635646   -1.772604    2.813070
C        1.588908    0.088491    3.971243
C        3.720265   -1.677377    3.670329
H        2.628247   -2.515127    2.020262
C        2.697885    0.173070    4.811714
H        0.760874    0.782920    4.090737
C        3.768753   -0.708031    4.679569
H        2.714347    0.939975    5.584088
H        4.622230   -0.645915    5.348071
H       -1.210391   -5.801004   -3.393969
H       -4.006730    5.610039    0.662776
C       -1.513447    2.213663    2.675092
C       -1.948587    2.199880    4.139298
C       -0.239266    3.028115    2.481431
H       -1.264754    1.180722    2.386255
H       -2.795657    1.526836    4.309824
H       -1.129839    1.864069    4.785882
H       -2.245259    3.202344    4.470870
H        0.046171    3.050810    1.425677
H       -0.345085    4.063946    2.826621
H        0.589728    2.576893    3.036524
C       -5.215180    1.335313   -0.758920
C       -4.761157    1.466734   -2.213307
C       -6.718334    1.585542   -0.653821
H       -5.024130    0.300366   -0.446565
H       -3.704275    1.194535   -2.328030
H       -5.352462    0.817965   -2.869982
H       -4.878646    2.497715   -2.568730
H       -7.076954    1.525026    0.378471
H       -6.987915    2.577021   -1.034247
H       -7.273824    0.849406   -1.244086
C       -0.836428   -4.375499    1.020736
C        0.658727   -4.076649    0.973006
C       -1.052614   -5.766799    1.618836
H       -1.290220   -3.627406    1.681182
H        0.855221   -3.061507    0.603852
H        1.096752   -4.146621    1.972605
H        1.175156   -4.789223    0.316885
H       -2.100945   -6.082224    1.607473
H       -0.485539   -6.526064    1.068052
H       -0.703120   -5.793061    2.655520
C       -3.727093   -1.967373   -2.460421
C       -5.179756   -2.269176   -2.091757
C       -3.606388   -1.596424   -3.933068
H       -3.425157   -1.076199   -1.883583
H       -5.310070   -2.398021   -1.012539
H       -5.839295   -1.452304   -2.407982
H       -5.524693   -3.185434   -2.585264
H       -2.561706   -1.438432   -4.221605
H       -4.022583   -2.369946   -4.588059
H       -4.157463   -0.673748   -4.139854
H        4.552436   -2.367889    3.536506
O        0.007837   -1.743916    2.799378
C       -0.949914   -1.400178    3.766044
H       -0.477078   -1.052454    4.699138
H       -1.658320   -0.623838    3.434902
H       -1.531157   -2.305838    3.993111
Al        1.741078    0.648337   -0.585543
N        3.073248   -0.258888   -1.708827
N        1.723003    2.195387   -1.765661
C        2.319987    2.319159   -2.960235
C        3.169011    1.344624   -3.492000
C        3.613615    0.180334   -2.848131
H        5.707838   -0.196820   -2.915996
H        4.750195   -1.605643   -3.330504
C        4.800567   -0.521098   -3.440606
H        4.921593   -0.267859   -4.495365
H        3.625131    1.572047   -4.448832
C        2.113433    3.573426   -3.758675
H        2.406985    4.457711   -3.183249
H        1.054750    3.711812   -4.002545
H        2.685395    3.550101   -4.687027
C        2.035172   -3.059409   -2.237462
H        1.664152   -4.027695   -1.868384
H        3.450841   -3.957401   -3.650667
C        2.567976   -3.309500   -3.650125
H        1.796207   -3.787059   -4.263778
H        2.834544   -2.369517   -4.146290
C        0.815361   -2.146733   -2.299470
H        0.460161   -1.865896   -1.301054
H        3.359063   -4.746331   -0.715829
C        3.744657   -3.740090   -0.559826
C        3.147239   -2.687349   -1.263696
C        3.666531   -1.393861   -1.054502
C        4.734229   -1.161461   -0.162485
C        5.280059   -2.248595    0.521521
C        4.794236   -3.533863    0.325427
H        5.224759   -4.371692    0.867168
H        6.092785   -2.076703    1.224586
C        5.295746    0.226761    0.087868
H        4.840193    0.921055   -0.631698
C        4.947948    0.719414    1.492628
H        3.866552    0.711891    1.680857
H        5.401752    0.080716    2.258060
H        5.320489    1.739375    1.643479
H        7.338225   -0.330989    0.609337
C        6.807407    0.277020   -0.131309
H        7.177287    1.302875   -0.032693
C       -1.860547    3.706352   -3.555019
H       -2.359167    4.598633   -3.168433
H       -2.603400    3.130451   -4.116811
H       -1.099013    4.040100   -4.270571
C       -1.244080    2.836238   -2.453621
C       -0.289697    3.647185   -1.572698
C        1.043259    3.343811   -1.233226
H       -2.064037    2.563648   -1.765718
C        1.772086    4.136965   -0.311524
C        1.178791    5.294649    0.188319
H        1.726495    5.919219    0.888015
C       -0.123301    5.631038   -0.158777
C       -0.842800    4.802849   -1.002378
H       -1.882759    5.037370   -1.211896
H       -0.590298    6.520515    0.257269
C       -0.777070    1.528609   -3.085204
H       -0.417132    0.805965   -2.348928
H       -1.637202    1.061643   -3.580964
H       -0.007047    1.670363   -3.851487
H        2.681325    3.933472    2.278509
H        3.168479    2.620642    0.211704
C        3.469952    4.210758    1.572128
H        4.405497    3.766795    1.924151
H        3.598445    5.298013    1.612976
C        3.156717    3.723129    0.162268
C        4.265049    4.140213   -0.804601
H        4.156370    3.675986   -1.789233
H        5.246194    3.848951   -0.412240
H        4.271593    5.228000   -0.941756
H        7.094803   -0.092250   -1.121453
H        1.006594   -1.227594   -2.865732
H       -0.007743   -2.668043   -2.800848
163
TS-6_CH_Anisole_AlPdAl_M06L.log
Pd        0.145362   -0.270620    1.020305
Al       -2.186048   -0.361462    0.355455
N       -3.467546   -1.874100    0.346382
N       -3.630916    0.905890    0.889021
C       -4.673048   -1.889145    0.930734
C       -5.229508   -0.769653    1.561419
H       -6.178806   -0.923977    2.061878
C       -4.782990    0.553894    1.480668
C       -5.503394   -3.138229    0.892460
H       -5.706604   -3.430576   -0.143357
H       -6.453334   -2.998825    1.409443
H       -4.976871   -3.984640    1.342335
C       -5.703403    1.610718    2.024413
H       -6.396461    1.181344    2.750107
H       -6.299793    2.059512    1.221723
H       -5.150129    2.429575    2.491270
C       -3.040776   -3.076442   -0.321187
C       -3.213911   -3.185691   -1.715691
C       -2.821551   -4.368309   -2.348696
H       -2.948714   -4.457315   -3.426097
C       -2.263439   -5.417705   -1.632004
H       -1.964823   -6.330799   -2.140111
C       -2.070037   -5.281644   -0.264109
H       -1.605732   -6.089988    0.297831
C       -2.442463   -4.119203    0.415789
C       -3.750014   -2.047147   -2.560139
H       -4.115035   -1.263503   -1.883358
C       -2.620677   -1.453365   -3.406585
H       -1.809696   -1.064194   -2.776422
H       -2.984001   -0.633082   -4.035379
H       -2.189847   -2.215999   -4.066440
C       -4.921933   -2.472641   -3.440951
H       -4.620368   -3.222087   -4.180901
H       -5.319829   -1.615580   -3.994771
H       -5.739104   -2.901995   -2.852905
C       -2.144136   -4.014217    1.899046
H       -2.540792   -3.058767    2.264078
C       -0.633027   -4.003927    2.125040
H       -0.395918   -3.844104    3.182993
H       -0.143044   -3.209241    1.554866
H       -0.189562   -4.961551    1.822382
C       -2.786998   -5.141104    2.707131
H       -3.874230   -5.185937    2.585703
H       -2.577446   -5.013772    3.773628
H       -2.386465   -6.117691    2.412393
C       -3.468403    2.299369    0.572702
C       -2.549835    3.095421    1.282407
C       -2.447038    4.448428    0.939211
H       -1.742128    5.074809    1.479857
C       -3.214430    5.001684   -0.075061
H       -3.118374    6.056901   -0.320354
C       -4.097587    4.196724   -0.785066
H       -4.678220    4.624152   -1.598834
C       -4.239004    2.842402   -0.481725
C       -1.705993    2.554058    2.418129
H       -1.641514    1.462736    2.306398
C       -0.278843    3.086788    2.360795
H       -0.225827    4.158451    2.583116
H        0.161146    2.923109    1.370306
H        0.357458    2.574198    3.087800
C       -2.352732    2.847474    3.771440
H       -2.471282    3.927012    3.924551
H       -1.734003    2.461506    4.588713
H       -3.342639    2.387370    3.861468
C       -5.118304    1.967744   -1.356515
H       -5.429107    1.086200   -0.782919
C       -4.288700    1.464066   -2.536706
H       -3.959429    2.302147   -3.163030
H       -4.861321    0.770642   -3.164235
H       -3.385013    0.945756   -2.191172
C       -6.386671    2.661276   -1.841777
H       -6.958871    3.094484   -1.014892
H       -7.033935    1.949697   -2.363127
H       -6.168453    3.468364   -2.549064
H       -0.478019   -0.944319    2.350204
C        1.085656   -0.654091    2.887417
C        2.067239   -1.662604    2.913806
C        0.935522    0.101007    4.055689
C        2.890126   -1.859690    4.024059
C        1.758301   -0.070224    5.171637
C        2.740888   -1.051489    5.152414
H        3.654863   -2.631946    4.013701
H        1.612975    0.546797    6.055100
H        3.383830   -1.209732    6.014311
H        0.135205    0.837389    4.101376
O        2.182970   -2.415874    1.768812
C        2.858255   -3.647522    1.888728
H        3.942073   -3.519337    2.024239
H        2.464956   -4.237442    2.728895
H        2.692201   -4.179457    0.949680
Al        1.837007    0.489381   -0.639820
N        2.351562    2.216208   -1.492170
N        3.095104   -0.488097   -1.803541
C        3.618741   -0.038188   -2.958772
C        3.569238    1.302827   -3.350118
C        3.097992    2.380880   -2.590497
C        3.519152    3.757954   -3.018895
H        2.669847    4.430151   -3.169450
H        4.130940    4.218621   -2.235297
H        4.105911    3.721129   -3.937496
C        4.365003   -0.980613   -3.860601
H        4.718389   -0.467417   -4.755837
H        3.730606   -1.820169   -4.162544
H        4.075984    1.550372   -4.275785
H        5.225191   -1.423329   -3.346726
C        3.544842   -1.798118   -1.401858
C        4.680745   -1.876415   -0.571738
C        5.278553   -3.125817   -0.390340
C        4.739933   -4.269612   -0.968430
C        3.541124   -4.188127   -1.666216
C        2.913070   -2.958256   -1.881876
H        3.079239   -5.093955   -2.052284
H        5.229001   -5.230717   -0.833238
H        6.174050   -3.203969    0.221366
C        5.234109   -0.637909    0.108250
H        4.379160    0.035578    0.278217
H        5.107978   -1.446785    2.127847
H        5.802291    0.444231   -1.710593
C        6.242205    0.107415   -0.766777
H        7.098288   -0.535558   -1.004045
H        6.735322   -1.539495    1.420227
H        6.626129    0.993375   -0.248730
C        5.826258   -0.930870    1.481721
H        6.104197    0.005334    1.977014
C        1.531917   -2.894096   -2.495492
C        0.518268   -3.131365   -1.373181
H        0.627980   -4.147329   -0.971696
H       -0.509102   -3.025127   -1.736149
H        0.660592   -2.426658   -0.542509
H        1.374687   -1.877759   -2.882733
C        1.303602   -3.873906   -3.640512
H        2.049810   -3.770719   -4.435848
H        1.327909   -4.913395   -3.293989
H        0.314343   -3.714563   -4.081682
C        2.682363    3.767056    0.383861
C        1.967682    3.400463   -0.771933
C        0.874546    4.165922   -1.236121
C        0.527083    5.312790   -0.521357
C        1.231089    5.697257    0.615174
C        2.293588    4.926922    1.061685
H        2.833781    5.218041    1.960522
H        0.941442    6.594858    1.156114
H       -0.311503    5.915557   -0.858908
C        0.095454    3.747560   -2.470036
C       -0.616257    4.905318   -3.160758
H        0.054156    5.747736   -3.362332
H       -1.452459    5.275822   -2.556030
H       -1.687386    3.021353   -1.471136
H       -1.038161    4.572447   -4.113885
H        0.810022    3.326167   -3.189690
H       -0.444123    1.788260   -1.638996
C       -0.907368    2.643798   -2.141662
H       -1.392497    2.277441   -3.054078
C        3.833157    2.943975    0.930615
H        4.062287    2.155752    0.200221
H        2.544765    1.640751    2.127075
C        3.435725    2.268992    2.245071
H        3.214107    3.016582    3.016621
H        4.244628    1.632552    2.622293
H        5.924219    3.141390    1.468233
C        5.105164    3.771058    1.104432
H        4.966208    4.573925    1.836746
H        5.426793    4.233069    0.165207
163
TS-7_Db_migr_Anisole_AlPdAl_M06L.log
Pd       -0.036982    0.000139    0.180768
Al       -2.354625   -0.222789    0.141702
N       -3.523361   -1.677205   -0.389880
N       -3.783939    1.014957    0.450262
C       -4.859159   -1.648845   -0.338527
C       -5.579841   -0.570081    0.199495
H       -6.654607   -0.702311    0.263121
C       -5.089954    0.694169    0.523183
C       -5.683265   -2.781742   -0.882996
H       -6.484820   -2.384449   -1.511054
H       -6.163425   -3.334948   -0.069201
H       -5.093315   -3.489754   -1.466162
C       -6.084285    1.749885    0.909778
H       -7.085853    1.329359    1.007506
H       -6.116340    2.560913    0.174904
H       -5.799462    2.216679    1.858576
C       -2.837807   -2.848711   -0.863372
C       -2.115159   -2.765259   -2.070868
C       -1.366089   -3.874652   -2.469196
H       -0.806149   -3.828276   -3.400426
C       -1.337475   -5.033308   -1.706135
H       -0.741892   -5.884303   -2.027505
C       -2.076388   -5.104266   -0.532816
H       -2.058710   -6.016834    0.060011
C       -2.842096   -4.025669   -0.085399
C       -2.229780   -1.567773   -2.995295
H       -2.588104   -0.710985   -2.413329
C       -0.896704   -1.145704   -3.597343
H       -0.167614   -0.931545   -2.806068
H       -1.022220   -0.234912   -4.192706
H       -0.479116   -1.912401   -4.259929
C       -3.280832   -1.835975   -4.073635
H       -2.995621   -2.688248   -4.701276
H       -3.400537   -0.964435   -4.727124
H       -4.259383   -2.062368   -3.635249
C       -3.655837   -4.185993    1.187996
H       -4.324074   -3.325041    1.289727
C       -2.778727   -4.198683    2.436286
H       -3.382219   -4.408458    3.326034
H       -2.274558   -3.241135    2.586046
H       -2.001698   -4.969452    2.370393
C       -4.528395   -5.441015    1.131315
H       -5.132953   -5.485957    0.219421
H       -5.204895   -5.477143    1.991271
H       -3.920894   -6.351740    1.163633
C       -3.495560    2.420532    0.313911
C       -3.184864    3.210983    1.431070
C       -3.075695    4.592469    1.253911
H       -2.841801    5.217362    2.114132
C       -3.249349    5.175076    0.006011
H       -3.176604    6.253881   -0.109042
C       -3.476676    4.368659   -1.101768
H       -3.568858    4.818753   -2.088787
C       -3.590153    2.982859   -0.976042
C       -2.898726    2.606594    2.787804
H       -3.159691    1.540309    2.746021
C       -1.398969    2.717062    3.065348
H       -1.088617    3.769282    3.081302
H       -0.810663    2.212166    2.286470
H       -1.136508    2.273072    4.032077
C       -3.712040    3.245573    3.909885
H       -3.454636    4.302572    4.040311
H       -3.513993    2.744871    4.862561
H       -4.789518    3.192730    3.720916
C       -3.806384    2.142685   -2.221438
H       -3.750750    1.084423   -1.935467
C       -2.694003    2.388647   -3.239019
H       -2.698078    3.423489   -3.601730
H       -2.815443    1.735803   -4.110982
H       -1.714617    2.185454   -2.792930
C       -5.184254    2.374693   -2.838753
H       -5.991119    2.128653   -2.140189
H       -5.318219    1.754235   -3.731574
H       -5.313778    3.420871   -3.139525
C       -0.476428   -1.215174    1.906241
C        0.124447   -2.494139    1.824668
C       -0.866779   -0.814108    3.192434
C        0.409837   -3.258286    2.958731
C       -0.636047   -1.584103    4.339588
C        0.017894   -2.801517    4.220234
H        0.920430   -4.213504    2.875422
H       -0.960889   -1.225281    5.313814
H        0.224972   -3.409567    5.097572
H       -1.303570    0.616275   -1.046888
H       -1.351607    0.152615    3.316156
O        0.430053   -2.924211    0.556962
C        1.054504   -4.181511    0.449627
H        2.010896   -4.206237    0.985600
H        0.409031   -4.989956    0.827107
H        1.236691   -4.344049   -0.614408
Al        2.286315    0.478605   -0.383432
N        3.052249    2.271928   -0.773866
N        4.076082   -0.324581   -0.572503
C        5.205497    0.260013   -1.011587
C        5.302405    1.628094   -1.278072
C        4.314266    2.597747   -1.048222
C        4.751586    4.034094   -1.042024
H        3.969180    4.713618   -1.383891
H        5.002796    4.329847   -0.016107
H        5.646978    4.175576   -1.650963
C        6.454373   -0.559721   -1.174808
H        7.302666    0.068204   -1.450433
H        6.327018   -1.326444   -1.946595
H        6.278010    1.993588   -1.578636
H        6.696521   -1.097166   -0.251878
C        4.179044   -1.687110   -0.127389
C        4.270763   -1.929337    1.258590
C        4.502045   -3.241790    1.679990
C        4.617770   -4.281510    0.764456
C        4.433646   -4.034634   -0.590882
C        4.195177   -2.741490   -1.060291
H        4.469685   -4.860510   -1.297826
H        4.815039   -5.292260    1.111980
H        4.590767   -3.450613    2.742867
C        4.151080   -0.795540    2.261545
H        3.432884   -0.070189    1.843560
H        2.630758   -1.777150    3.474470
H        5.844736    0.382464    1.520229
C        5.479140   -0.062048    2.451760
H        6.251429   -0.745007    2.825590
H        4.269467   -1.879934    4.154823
H        5.370767    0.748053    3.182268
C        3.575060   -1.238074    3.600071
H        3.377236   -0.365085    4.229713
C        3.891416   -2.487902   -2.523774
C        2.393690   -2.682521   -2.778187
H        2.117684   -3.738414   -2.660337
H        2.124231   -2.378843   -3.796183
H        1.778623   -2.106415   -2.074111
H        4.121002   -1.436387   -2.738534
C        4.717670   -3.344040   -3.477043
H        5.792349   -3.254113   -3.285281
H        4.458414   -4.405458   -3.398810
H        4.534793   -3.048038   -4.514445
C        2.029235    3.715798    0.907763
C        2.114813    3.303329   -0.436681
C        1.234464    3.801227   -1.419602
C        0.280687    4.739443   -1.015365
C        0.197787    5.179868    0.300041
C        1.067435    4.668383    1.250661
H        0.995423    4.998400    2.285896
H       -0.554334    5.910570    0.582546
H       -0.415927    5.126035   -1.758303
C        1.280044    3.442783   -2.899784
C        1.181466    1.958628   -3.249836
H        0.429805    1.439975   -2.646051
H        2.138192    1.438251   -3.108205
H        3.409221    3.571064   -3.353844
H        0.914797    1.847034   -4.307676
H        0.378631    3.913832   -3.318178
H        2.576450    5.137277   -3.397622
C        2.472588    4.070735   -3.623069
H        2.356312    3.966557   -4.707069
C        2.924031    3.147446    1.995294
H        3.653241    2.470612    1.528787
H        1.559529    1.514280    2.520540
C        2.115637    2.329264    3.004024
H        1.387859    2.963922    3.523487
H        2.774705    1.892167    3.763258
H        4.408592    3.809811    3.436597
C        3.710468    4.243826    2.713201
H        3.042261    4.912572    3.267322
H        4.285704    4.863865    2.017685











