74
1.log
Zn        0.000013    0.000172   -0.784433
N        1.464201    0.000005    0.534161
N       -1.464219   -0.000013    0.534110
C        2.468870   -0.000411    2.765543
C        1.267176   -0.000171    1.846141
C       -0.000043   -0.000177    2.455673
C       -1.267241   -0.000093    1.846097
C       -2.468968   -0.000099    2.765457
C        2.796853    0.000015    0.006751
C        3.422722    1.225902   -0.287182
C        4.683137    1.201048   -0.885341
C        5.312473    0.000066   -1.184887
C        4.683015   -1.200935   -0.885707
C        3.422585   -1.225840   -0.287566
C        2.732419    2.554889   -0.012279
C        3.658670    3.578919    0.652042
C        2.131008    3.122292   -1.305541
C        2.732242   -2.554867   -0.012961
C        3.658243   -3.578709    0.652005
C        2.131646   -3.122472   -1.306513
C       -2.796852   -0.000009    0.006652
C       -3.422688   -1.225888   -0.287389
C       -4.683085   -1.201015   -0.885585
C       -5.312428   -0.000023   -1.185080
C       -4.683000    1.200968   -0.885802
C       -3.422596    1.225854   -0.287603
C       -2.732368   -2.554878   -0.012539
C       -2.130832   -3.122155   -1.305800
C       -3.658637   -3.578997    0.651619
C       -2.732291    2.554878   -0.012894
C       -3.658320    3.578623    0.652185
C       -2.131739    3.122620   -1.306406
H        1.903969   -2.367473    0.679310
H        5.179204   -2.138127   -1.127909
H       -1.903997    2.367448    0.679342
H       -5.179191    2.138168   -1.127967
H        1.904557    2.367480    0.680478
H       -6.293017   -0.000032   -1.654379
H       -0.000062   -0.000279    3.539590
H       -5.179355   -2.138214   -1.127584
H        5.179427    2.138255   -1.127266
H       -1.904569   -2.367503    0.680304
H       -3.093777    4.477886    0.923863
H       -3.095656   -0.879526    2.579283
H        6.293079    0.000088   -1.654150
H        3.094091    4.478067    0.924023
H       -1.440317    2.411066   -1.774154
H       -3.095787    0.879198    2.579116
H       -2.164285    0.000015    3.813757
H        3.095662    0.878971    2.579509
H        1.584608    4.052245   -1.105943
H        3.093661   -4.477961    0.923639
H        2.164150   -0.000635    3.813833
H       -4.115182    3.174685    1.563112
H       -2.921220    3.341252   -2.036048
H       -4.467331   -3.892790   -0.018615
H        3.095598   -0.879753    2.579108
H        1.439380    2.410567   -1.772728
H       -1.585323    4.052590   -1.106940
H        1.440232   -2.410859   -1.774184
H        4.467447    3.892715   -0.018090
H        4.467531   -3.892351   -0.017581
H       -4.467653    3.892267   -0.017347
H        4.116275    3.175187    1.562688
H       -1.439181   -2.410375   -1.772870
H       -4.116351   -3.175349    1.562247
H        1.585209   -4.052447   -1.107122
H        2.921106   -3.341057   -2.036191
H       -3.094041   -4.478136    0.923595
H       -2.919784   -3.340662   -2.036050
H       -1.584427   -4.052112   -1.106236
H        0.000038    0.000392   -2.318118
H        2.920025    3.340845   -2.035706
H        4.115162   -3.174861    1.562944
84
2a-coplanar-conformer.log
Zn        0.000256   -0.273476   -0.011058
N       -1.468965   -1.566758    0.078596
N        1.471821   -1.563615   -0.102827
F       -2.296346    1.844237   -0.580697
F       -2.288117    4.513370   -0.572700
F       -0.008424    5.878363    0.011098
F        2.274706    4.514864    0.584989
F        2.289489    1.845640    0.573484
C       -2.445095   -3.806811    0.250383
H       -2.995042   -3.572325    1.168341
H       -2.124247   -4.849448    0.287809
H       -3.149796   -3.684517   -0.579149
C       -1.259811   -2.878940    0.096150
C        0.002557   -3.483837   -0.023202
H        0.003385   -4.567459   -0.028420
C        1.264387   -2.876021   -0.131684
C        2.452208   -3.800927   -0.283988
H        3.147756   -3.686658    0.554431
H        3.011742   -3.556063   -1.193370
H        2.132993   -4.843452   -0.335725
C       -2.811623   -1.064953    0.154826
C       -3.560781   -0.930777   -1.030536
C       -4.825573   -0.351385   -0.947299
H       -5.422076   -0.230742   -1.847814
C       -5.338212    0.085873    0.268923
H       -6.323478    0.543012    0.311021
C       -4.590728   -0.065634    1.427031
H       -4.999056    0.275430    2.376241
C       -3.320462   -0.645509    1.394631
C       -2.991263   -1.363519   -2.377201
H       -2.268036   -2.167368   -2.197565
C       -2.230373   -0.212213   -3.049532
H       -1.397475    0.141285   -2.430056
H       -2.893948    0.643349   -3.220616
H       -1.821519   -0.532528   -4.015512
C       -4.054547   -1.921867   -3.328412
H       -4.654502   -2.703802   -2.848816
H       -3.574746   -2.354149   -4.213555
H       -4.738151   -1.140905   -3.680883
C       -2.521988   -0.786841    2.683550
H       -1.626283   -1.378941    2.463302
C       -2.058316    0.582317    3.198530
H       -1.461667    1.113021    2.446735
H       -1.446766    0.469877    4.101982
H       -2.916553    1.218292    3.447462
C       -3.307027   -1.535933    3.766894
H       -3.642563   -2.517485    3.412621
H       -4.194310   -0.974793    4.082529
H       -2.681368   -1.689602    4.653626
C        2.815271   -1.060792   -0.156066
C        3.343567   -0.634266   -1.385181
C        4.614185   -0.054351   -1.394219
H        5.037319    0.292335   -2.334845
C        5.343435    0.090296   -0.223674
H        6.329250    0.547557   -0.247657
C        4.811756   -0.353937    0.981781
H        5.394072   -0.238631    1.892225
C        3.545785   -0.933644    1.041688
C        2.564552   -0.767100   -2.686736
H        1.669278   -1.366367   -2.485069
C        2.100452    0.604975   -3.193515
H        1.488268    1.123200   -2.445494
H        1.504591    0.499395   -4.108159
H        2.958668    1.249050   -3.420751
C        3.368783   -1.500246   -3.766858
H        3.706404   -2.482950   -3.417778
H        4.256180   -0.930191   -4.065702
H        2.755696   -1.649418   -4.663079
C        2.955073   -1.373934    2.376770
H        2.232901   -2.174996    2.181073
C        2.186965   -0.224979    3.045036
H        1.366913    0.137907    2.413894
H        2.851111    0.626102    3.235348
H        1.759332   -0.551376    4.000862
C        4.002545   -1.940958    3.340322
H        4.607304   -2.721739    2.864925
H        3.508504   -2.377162    4.215663
H        4.683082   -1.164109    3.707504
C       -0.003029    1.706600   -0.004874
C       -1.138280    2.457963   -0.287804
C       -1.167398    3.847967   -0.290409
C       -0.006707    4.548559    0.006080
C        1.155769    3.848745    0.297383
C        1.130158    2.458747    0.284250
84
2a.log
Zn       -0.000018   -0.177050   -0.177785
N        1.479455   -1.309336   -0.746434
N       -1.479552   -1.309260   -0.746420
F        0.000062    1.009925    2.803340
F        0.000177    3.567145    3.644502
F        0.000230    5.599735    1.839791
F        0.000160    5.051820   -0.825761
F        0.000044    2.492905   -1.677262
C        2.453359   -3.229508   -1.922692
H        3.282455   -2.605738   -2.267281
H        2.168196   -3.921128   -2.717994
H        2.826419   -3.817345   -1.075414
C        1.270587   -2.391546   -1.488475
C       -0.000095   -2.853851   -1.877150
H       -0.000121   -3.740222   -2.501121
C       -1.270749   -2.391480   -1.488462
C       -2.453570   -3.229379   -1.922665
H       -3.282635   -2.605563   -2.267245
H       -2.826655   -3.817196   -1.075384
H       -2.168454   -3.921014   -2.717972
C        2.804956   -0.983595   -0.302304
C        3.330476   -1.634101    0.832114
C        4.606733   -1.278861    1.268480
H        5.027117   -1.766023    2.145287
C        5.348985   -0.309346    0.606991
H        6.344671   -0.050331    0.957872
C        4.808504    0.336410   -0.495638
H        5.389567    1.103496   -1.002314
C        3.529819    0.025840   -0.963532
C        2.522275   -2.657634    1.619965
H        1.675297   -2.978118    1.003555
C        1.945615   -2.011543    2.887057
H        1.329273   -1.136091    2.650288
H        2.750641   -1.675599    3.551988
H        1.323930   -2.726112    3.440264
C        3.330205   -3.911680    1.971973
H        3.784581   -4.363793    1.082576
H        2.680719   -4.659623    2.440647
H        4.136080   -3.690618    2.681216
C        2.970553    0.768928   -2.169208
H        1.894590    0.568946   -2.221619
C        3.148099    2.286840   -2.047120
H        2.766078    2.657251   -1.089069
H        2.603863    2.796045   -2.849724
H        4.201877    2.579841   -2.123919
C        3.595072    0.259138   -3.474842
H        3.398183   -0.808000   -3.628142
H        4.682604    0.402677   -3.467869
H        3.187151    0.803042   -4.334683
C       -2.805030   -0.983446   -0.302275
C       -3.330570   -1.633919    0.832153
C       -4.606804   -1.278612    1.268532
H       -5.027203   -1.765748    2.145346
C       -5.349015   -0.309063    0.607047
H       -6.344683   -0.049996    0.957938
C       -4.808513    0.336660   -0.495592
H       -5.389543    1.103773   -1.002265
C       -3.529850    0.026023   -0.963499
C       -2.522409   -2.657487    1.620000
H       -1.675450   -2.978011    1.003584
C       -1.945710   -2.011419    2.887086
H       -1.329330   -1.135995    2.650309
H       -1.324051   -2.726016    3.440289
H       -2.750715   -1.675439    3.552023
C       -3.330392   -3.911497    1.972016
H       -3.784794   -4.363592    1.082623
H       -4.136253   -3.690397    2.681264
H       -2.680936   -4.659468    2.440687
C       -2.970560    0.769077   -2.169186
H       -1.894610    0.569025   -2.221619
C       -3.148005    2.287000   -2.047090
H       -2.765937    2.657385   -1.089048
H       -4.201766    2.580069   -2.123861
H       -2.603757    2.796172   -2.849706
C       -3.595138    0.259329   -3.474808
H       -3.398325   -0.807822   -3.628111
H       -3.187197    0.803205   -4.334657
H       -4.682660    0.402942   -3.467815
C        0.000050    1.653644    0.530240
C        0.000085    1.986678    1.873832
C        0.000144    3.296374    2.339736
C        0.000172    4.337604    1.419958
C        0.000135    4.055039    0.059320
C        0.000076    2.726555   -0.346779
201
3a.log
Zn       -1.538649    1.344250    0.222113
N       -3.190285    1.476341    1.397602
C       -4.311358    2.062167    0.985764
C       -4.504196    2.633303   -0.282613
H       -5.509811    2.981608   -0.488675
C       -5.500863    2.157887    1.923343
H       -5.906225    1.167252    2.150278
H       -6.294054    2.761922    1.478973
H       -5.211010    2.607135    2.878387
C       -3.140821    1.056244    2.769260
C       -3.714651   -0.170077    3.165011
C       -3.686850   -0.516452    4.517384
H       -4.125824   -1.460538    4.834138
C       -3.131099    0.328454    5.469356
H       -3.138188    0.050206    6.520420
C       -2.556815    1.525670    5.065121
H       -2.110251    2.181625    5.809518
C       -2.530351    1.899806    3.720063
C       -4.362551   -1.125955    2.171425
H       -4.468329   -0.600648    1.216403
C       -3.466388   -2.342873    1.925995
H       -2.490747   -2.041916    1.527901
H       -3.925334   -3.035572    1.211059
H       -3.288503   -2.896496    2.857593
C       -5.757074   -1.591469    2.612098
H       -5.703722   -2.246996    3.489346
H       -6.232558   -2.163957    1.806826
H       -6.415169   -0.753373    2.867141
C       -1.857750    3.210219    3.332073
H       -1.811000    3.255310    2.238934
C       -2.675100    4.419924    3.801968
H       -3.685168    4.408898    3.375752
H       -2.190914    5.355820    3.496084
H       -2.770821    4.432796    4.894866
C       -0.417693    3.276986    3.855102
H       -0.382952    3.280594    4.951255
H        0.074487    4.191964    3.505559
H        0.166173    2.419786    3.499877
N       -2.254215    2.658176   -1.159263
C       -3.537756    2.978657   -1.241778
C       -4.030859    3.829959   -2.395731
H       -3.667397    3.438939   -3.350916
H       -3.657369    4.856101   -2.312356
H       -5.122448    3.860252   -2.415533
C       -1.351200    3.399531   -1.990511
C       -0.942348    4.680769   -1.557361
C       -0.120335    5.438442   -2.389530
H        0.191268    6.432012   -2.072201
C        0.313595    4.947004   -3.614775
H        0.947668    5.555311   -4.255706
C       -0.061531    3.671719   -4.008923
H        0.287664    3.282090   -4.963186
C       -0.895993    2.880240   -3.214312
C       -1.360938    5.252325   -0.207100
H       -2.086429    4.567932    0.244298
C       -0.157764    5.333977    0.740931
H        0.313738    4.351050    0.866874
H       -0.469814    5.695899    1.728991
H        0.600529    6.028433    0.357122
C       -2.039910    6.621749   -0.330311
H       -1.353489    7.379779   -0.726166
H       -2.379951    6.965443    0.653865
H       -2.912003    6.582596   -0.992743
C       -1.285448    1.496664   -3.706596
H       -1.979912    1.060840   -2.980312
C       -1.999537    1.548597   -5.063008
H       -2.890110    2.187781   -5.029804
H       -2.313429    0.541739   -5.359639
H       -1.340640    1.939368   -5.848256
C       -0.055245    0.585038   -3.773280
H        0.687258    0.971681   -4.485159
H       -0.345726   -0.421748   -4.093541
H        0.422303    0.506747   -2.788621
Pd        0.723214    0.279381   -0.032521
H        0.145684    1.703214    0.635716
P        3.079657    0.959842    0.042889
C        4.195211    0.094371   -1.193984
C        3.486057   -0.141766   -2.542910
C        5.598176    0.676442   -1.450974
H        4.327710   -0.897037   -0.727721
C        4.320368   -1.022170   -3.480091
H        3.290888    0.824408   -3.031523
H        2.506992   -0.602614   -2.372506
C        6.426406   -0.239328   -2.358010
H        5.501420    1.653209   -1.944407
H        6.136513    0.848886   -0.515362
C        5.726989   -0.465562   -3.697253
H        3.800611   -1.133314   -4.440139
H        4.398631   -2.031463   -3.047881
H        7.422154    0.195134   -2.511935
H        6.577538   -1.207285   -1.856120
H        6.313567   -1.143675   -4.329392
H        5.662021    0.492155   -4.235021
C        3.736843    0.424835    1.714940
C        5.259030    0.259821    1.885098
C        3.130757    1.308734    2.822995
H        3.294354   -0.577852    1.835705
C        5.631533   -0.188302    3.302574
H        5.778055    1.201717    1.670012
H        5.634646   -0.479789    1.167317
C        3.539272    0.840544    4.221815
H        3.455087    2.351324    2.699556
H        2.038147    1.309224    2.728722
C        5.058924    0.754023    4.361051
H        6.723678   -0.250802    3.390670
H        5.238253   -1.199592    3.473640
H        3.116433    1.518342    4.974858
H        3.111275   -0.153689    4.408451
H        5.332517    0.410282    5.366405
H        5.498490    1.755818    4.238674
C        3.382884    2.806289   -0.071932
C        4.733467    3.374064    0.406637
C        3.038878    3.324231   -1.482492
H        2.608311    3.204293    0.603644
C        4.763415    4.903280    0.325283
H        5.553008    2.977993   -0.203796
H        4.934695    3.069386    1.437780
C        3.128270    4.851183   -1.571702
H        3.735531    2.892416   -2.215095
H        2.030668    2.995009   -1.769913
C        4.479302    5.381344   -1.096507
H        5.737136    5.271222    0.672431
H        4.005698    5.320073    1.006147
H        2.929233    5.166800   -2.602380
H        2.332866    5.290466   -0.954235
H        4.497745    6.477236   -1.146650
H        5.274886    5.020353   -1.765962
Zn       -0.391853   -1.980468   -0.233500
N        0.013232   -3.457450    1.117362
N       -1.625606   -3.152283   -1.335791
C       -0.733470   -4.544682    1.236058
C        1.217004   -3.399312    1.893246
C       -2.095256   -4.313178   -0.885008
C       -1.939134   -2.800162   -2.691491
C       -1.770421   -4.891553    0.352804
C       -0.455579   -5.532365    2.352324
C        2.400154   -3.932215    1.341588
C        1.216722   -2.838187    3.184258
C       -3.044447   -5.128892   -1.744154
C       -3.185573   -2.231557   -3.019825
C       -0.977414   -3.053892   -3.694691
H       -2.296911   -5.808720    0.589925
H        0.549801   -5.956017    2.258125
H       -1.180628   -6.348695    2.341362
H       -0.498241   -5.035165    3.327222
C        3.569063   -3.903721    2.104990
C        2.434302   -4.570368   -0.041254
C        2.404800   -2.845180    3.916681
C       -0.033335   -2.210876    3.777042
H       -4.016142   -4.632904   -1.830234
H       -3.202282   -6.117835   -1.309623
H       -2.656406   -5.249938   -2.759847
C       -3.462131   -1.954683   -4.360774
C       -4.239801   -1.904235   -1.970817
C       -1.311878   -2.785149   -5.022607
C        0.395924   -3.623785   -3.353872
H        4.486174   -4.321551    1.693346
C        3.574768   -3.377876    3.390069
H        1.422663   -4.528845   -0.458128
C        3.354236   -3.793787   -0.989165
C        2.842375   -6.047657    0.024000
H        2.411606   -2.433264    4.923901
H       -0.881637   -2.499249    3.148781
C       -0.332510   -2.686099    5.202969
C        0.071388   -0.683393    3.730047
H       -4.420692   -1.514071   -4.626997
C       -2.545918   -2.244285   -5.360781
H       -3.938633   -2.372870   -1.027820
C       -4.308446   -0.394372   -1.728259
C       -5.632985   -2.432979   -2.339221
H       -0.591705   -2.989697   -5.809772
H        0.678195   -3.230570   -2.369381
C        0.371574   -5.154875   -3.247403
C        1.485045   -3.182742   -4.336334
H        4.486520   -3.390278    3.982864
H        3.005327   -2.761492   -1.108067
H        3.374576   -4.266285   -1.979747
H        4.385551   -3.764077   -0.613859
H        3.866957   -6.165726    0.397106
H        2.796696   -6.500627   -0.973837
H        2.178796   -6.618859    0.683176
H       -0.392523   -3.779341    5.267640
H       -1.289835   -2.268662    5.537081
H        0.434375   -2.352049    5.912262
H        0.894407   -0.331118    4.366198
H       -0.854050   -0.224735    4.089132
H        0.254116   -0.332346    2.706062
H       -2.786657   -2.039595   -6.401271
H       -3.353707   -0.009116   -1.353932
H       -5.083692   -0.146764   -0.994082
H       -4.542858    0.145731   -2.655269
H       -6.058418   -1.886085   -3.188893
H       -6.318657   -2.302858   -1.493582
H       -5.619014   -3.495604   -2.606155
H       -0.288338   -5.499766   -2.444507
H        1.378188   -5.539083   -3.037387
H        0.030662   -5.601423   -4.190218
H        1.370732   -3.658368   -5.318039
H        2.470647   -3.468544   -3.952705
H        1.480731   -2.095632   -4.478192
H        1.112511   -1.204433   -0.690241
201
3b.log
Pt       12.550694    3.498801    3.273360
Zn       14.046281    5.442253    2.801282
Zn       10.974947    4.755120    1.784555
P       12.574898    1.490860    4.549128
N       15.903188    5.168894    1.977384
C       16.620705    6.178079    1.500921
C       16.336304    7.532654    1.734632
H       17.024309    8.239075    1.284533
C       15.400297    8.083823    2.624293
N       14.398491    7.415369    3.189108
C       17.874577    5.903167    0.691531
H       18.661523    5.467181    1.315518
H       18.256323    6.824826    0.246866
H       17.669813    5.181991   -0.105953
C       15.600035    9.557750    2.930847
H       14.797378   10.161474    2.496076
H       16.550551    9.907630    2.523674
H       15.590269    9.744674    4.008671
C       16.559125    3.893738    1.991053
C       17.468751    3.623266    3.038009
C       18.217959    2.449139    2.988849
H       18.941120    2.243720    3.776598
C       18.057000    1.533922    1.955790
H       18.655299    0.626204    1.929468
C       17.111266    1.778753    0.972500
H       16.967724    1.051689    0.175620
C       16.353503    2.953835    0.967288
C       17.654405    4.567127    4.221036
H       17.046650    5.460491    4.044921
C       17.145687    3.910195    5.511302
H       16.076008    3.677903    5.435743
H       17.290972    4.577200    6.370388
H       17.682539    2.975682    5.720567
C       19.107869    5.027573    4.385326
H       19.775607    4.188087    4.613678
H       19.187080    5.747834    5.208558
H       19.480339    5.514677    3.477117
C       15.343088    3.171052   -0.145593
H       14.928675    4.179408   -0.038344
C       15.983913    3.074819   -1.535605
H       16.817361    3.778958   -1.647883
H       15.240095    3.301013   -2.306857
H       16.372360    2.067926   -1.731652
C       14.183367    2.177569   -0.006804
H       14.541450    1.140605   -0.073316
H       13.448423    2.338971   -0.802485
H       13.677428    2.306892    0.959231
C       13.623579    8.124217    4.166536
C       12.607309    9.016771    3.768386
C       11.929702    9.738765    4.753555
H       11.143424   10.431577    4.460506
C       12.257931    9.612029    6.096695
H       11.735781   10.201874    6.846194
C       13.247985    8.715369    6.476854
H       13.489016    8.604773    7.531310
C       13.924160    7.940951    5.532656
C       12.233985    9.226843    2.305950
H       13.017938    8.775482    1.688445
C       12.126403   10.709269    1.923360
H       12.002417   10.807961    0.838575
H       13.013424   11.281096    2.218185
H       11.257202   11.184081    2.393558
C       10.924138    8.510659    1.967629
H       11.001646    7.434331    2.156065
H       10.657657    8.650777    0.913490
H       10.094380    8.895107    2.575845
C       14.983490    6.946461    5.991297
H       15.114233    6.208810    5.192132
C       14.558437    6.173943    7.245246
H       14.531239    6.813678    8.135621
H       15.271100    5.365746    7.447019
H       13.565997    5.726070    7.114366
C       16.337706    7.636010    6.202440
H       16.710694    8.080426    5.272288
H       17.088833    6.917726    6.554411
H       16.255674    8.433167    6.952211
N        9.090112    5.298444    2.411881
C        8.327031    6.135707    1.722481
C        8.597937    6.560575    0.411868
H        7.876824    7.248517   -0.013782
C        9.561106    6.067498   -0.482448
N       10.587389    5.288763   -0.149910
C        7.036255    6.658145    2.325533
H        6.332790    5.842063    2.520213
H        6.558823    7.377519    1.657086
H        7.228330    7.144684    3.287678
C        9.350290    6.472723   -1.931117
H       10.125489    7.171371   -2.259900
H        8.379495    6.956337   -2.055169
H        9.397505    5.606635   -2.597613
C        8.484742    4.708513    3.571355
C        7.729686    3.529057    3.408950
C        7.069110    2.995252    4.517265
H        6.473011    2.091976    4.399210
C        7.136720    3.611279    5.759204
H        6.593016    3.198828    6.606081
C        7.904044    4.758953    5.912054
H        7.963923    5.234890    6.888815
C        8.590225    5.321021    4.834192
C        7.579168    2.842611    2.057567
H        8.124148    3.434667    1.315469
C        8.204406    1.443876    2.078144
H        9.276649    1.505547    2.297091
H        8.080429    0.950074    1.105578
H        7.737100    0.804666    2.838712
C        6.114192    2.780108    1.607621
H        5.509424    2.167326    2.287066
H        6.040923    2.338447    0.606350
H        5.664503    3.778787    1.567587
C        9.445401    6.558007    5.044459
H        9.685335    6.970296    4.059322
C        8.739327    7.656507    5.846270
H        7.772269    7.928132    5.405717
H        9.368428    8.553848    5.875159
H        8.558688    7.351404    6.884106
C       10.768308    6.168025    5.709979
H       10.588702    5.743968    6.707660
H       11.412357    7.043482    5.824760
H       11.304986    5.421425    5.109757
C       11.377708    4.773747   -1.231417
C       12.358933    5.574268   -1.850364
C       13.053293    5.053744   -2.944639
H       13.814023    5.660708   -3.431070
C       12.778789    3.786031   -3.436553
H       13.314905    3.406331   -4.303147
C       11.822469    2.999810   -2.807075
H       11.625608    2.001190   -3.187175
C       11.123186    3.463423   -1.691725
C       12.683789    6.985119   -1.376234
H       11.894285    7.303401   -0.686846
C       12.748168    8.002457   -2.523877
H       13.624008    7.834165   -3.161491
H       12.832425    9.017909   -2.119371
H       11.861417    7.964113   -3.166418
C       14.000213    7.004435   -0.596685
H       14.833506    6.645784   -1.215711
H       13.945116    6.359608    0.286548
H       14.245825    8.018259   -0.260077
C       10.086585    2.571632   -1.016380
H       10.082050    2.823639    0.051423
C       10.420408    1.080337   -1.121397
H       10.296223    0.702091   -2.143443
H        9.745096    0.503023   -0.480271
H       11.448563    0.873958   -0.801192
C        8.674324    2.832156   -1.559350
H        8.338592    3.854497   -1.355895
H        7.952960    2.147514   -1.095061
H        8.643211    2.668281   -2.644140
C       14.271392    0.853669    5.051606
H       14.827967    1.782416    5.245645
C       14.993759    0.142237    3.893683
H       15.017838    0.791201    3.007583
H       14.439717   -0.765172    3.617476
C       16.418206   -0.269614    4.276168
H       16.887543   -0.787068    3.430244
H       17.014889    0.633204    4.457328
C       16.439465   -1.141607    5.528792
H       17.469784   -1.413664    5.789537
H       15.901286   -2.082563    5.337954
C       15.772478   -0.400783    6.684750
H       16.355838    0.503199    6.917065
H       15.768399   -1.015831    7.593341
C       14.336290    0.003621    6.337687
H       13.732206   -0.905920    6.223890
H       13.918462    0.553962    7.186885
C       11.614717    0.088150    3.778228
H       10.591433    0.493185    3.799300
C       11.934171   -0.151613    2.290782
H       12.964003   -0.510801    2.170225
H       11.869122    0.797924    1.745899
C       10.976601   -1.179643    1.676559
H        9.958756   -0.762474    1.660739
H       11.255769   -1.363314    0.631386
C       10.960904   -2.490797    2.463367
H       10.245165   -3.193513    2.019305
H       11.951212   -2.966591    2.401715
C       10.617953   -2.235893    3.931154
H       10.630101   -3.174574    4.498937
H        9.595282   -1.835486    4.001686
C       11.594843   -1.236498    4.558477
H       12.598641   -1.683331    4.556247
H       11.325750   -1.065487    5.608809
C       11.750355    1.690957    6.202905
H       11.928442    0.759649    6.757904
C       10.228933    1.885643    6.147281
H        9.986744    2.810141    5.604852
H        9.744802    1.064696    5.603785
C        9.658978    1.942254    7.569241
H        8.572737    2.079583    7.525308
H        9.836661    0.975007    8.064636
C       10.300196    3.057676    8.395823
H        9.910034    3.045575    9.421388
H       10.017820    4.026271    7.959960
C       11.825789    2.936693    8.408056
H       12.272437    3.791426    8.932523
H       12.114111    2.036072    8.971924
C       12.394182    2.846392    6.988999
H       13.486326    2.737905    7.032694
H       12.202800    3.782045    6.448263
H       13.913507    3.996372    4.076438
H       11.182012    2.977669    2.497504
151
4.log
Pd       -0.858395    0.448530   -0.051956
Zn        1.265121   -0.255873   -1.047217
H       -0.322086    0.432664   -1.634931
N        1.739548   -2.073913   -1.845186
C        2.687918   -2.223724   -2.747431
C        3.619830   -1.216858   -3.084037
H        4.319625   -1.475967   -3.872096
C        3.848413    0.008249   -2.439575
N        3.078888    0.512541   -1.481020
C        2.833704   -3.519528   -3.523956
H        2.247809   -4.335047   -3.096049
H        3.884465   -3.820796   -3.572633
H        2.492421   -3.356185   -4.553396
C        5.087498    0.770128   -2.865966
H        4.853583    1.820641   -3.066117
H        5.530310    0.327238   -3.760626
H        5.838655    0.758222   -2.067409
C        0.915470   -3.159995   -1.423796
C        1.329486   -3.939056   -0.322497
C        0.474424   -4.936345    0.148626
H        0.784252   -5.555554    0.988085
C       -0.768361   -5.153899   -0.433571
H       -1.423206   -5.932937   -0.050133
C       -1.161078   -4.381294   -1.518709
H       -2.128129   -4.565578   -1.983726
C       -0.333363   -3.382565   -2.036582
C        2.702168   -3.751091    0.313054
H        3.099678   -2.788802   -0.029543
C        2.651673   -3.704308    1.842481
H        1.995966   -2.898323    2.192034
H        3.654014   -3.525907    2.248917
H        2.290874   -4.647606    2.269997
C        3.667994   -4.850244   -0.151537
H        3.313167   -5.838389    0.167553
H        4.666240   -4.694814    0.274973
H        3.763969   -4.867354   -1.242445
C       -0.774861   -2.607070   -3.270134
H       -0.038803   -1.815952   -3.449561
C       -0.802531   -3.520377   -4.503808
H        0.166535   -4.003384   -4.671357
H       -1.058651   -2.946472   -5.402343
H       -1.552169   -4.313081   -4.387289
C       -2.133208   -1.926817   -3.075115
H       -2.933020   -2.662220   -2.916626
H       -2.394028   -1.338468   -3.964069
H       -2.099879   -1.248083   -2.216500
C        3.512530    1.671283   -0.766610
C        3.001688    2.940455   -1.100092
C        3.392109    4.042519   -0.335707
H        3.006757    5.028766   -0.588705
C        4.263702    3.905013    0.735743
H        4.555927    4.774222    1.320356
C        4.763523    2.647907    1.053975
H        5.449446    2.544384    1.892345
C        4.407159    1.519792    0.314572
C        2.049451    3.145461   -2.268881
H        1.883077    2.171130   -2.740535
C        2.645213    4.082015   -3.327618
H        2.810734    5.088352   -2.923847
H        1.964819    4.174111   -4.182336
H        3.607261    3.710848   -3.699645
C        0.688839    3.660462   -1.787168
H        0.252782    2.965991   -1.059304
H       -0.009375    3.746879   -2.630155
H        0.777678    4.649823   -1.318769
C        4.966511    0.156449    0.701979
H        4.806633   -0.528844   -0.137041
C        4.206866   -0.417882    1.903376
H        4.284717    0.250677    2.770909
H        4.615412   -1.394880    2.189332
H        3.142048   -0.545910    1.672294
C        6.473230    0.192544    0.981962
H        7.026496    0.643565    0.149942
H        6.853182   -0.824566    1.132051
H        6.707921    0.764346    1.887513
P       -3.164359    1.098306   -0.041997
C       -3.576138    1.436761    1.745248
H       -3.389791    2.505597    1.896023
H       -4.645724    1.285765    1.938926
C       -2.743924    0.623642    2.751841
H       -3.184863   -0.374388    2.858638
H       -2.800398    1.091195    3.743949
P       -0.952944    0.351969    2.268461
C       -4.396480   -0.202141   -0.558784
H       -4.182381   -0.355248   -1.628033
C       -4.105217   -1.536957    0.147098
H       -3.048826   -1.808500    0.022050
H       -4.278839   -1.421391    1.228563
C       -5.008342   -2.657910   -0.373807
H       -4.771434   -2.846508   -1.431515
H       -4.795503   -3.588509    0.167294
C       -6.487426   -2.288774   -0.245481
H       -6.747176   -2.201624    0.820271
H       -7.118678   -3.084883   -0.658914
C       -6.783086   -0.960547   -0.944503
H       -7.836786   -0.684888   -0.812757
H       -6.620775   -1.077588   -2.026289
C       -5.881457    0.165172   -0.424133
H       -6.104554    1.091757   -0.967471
H       -6.122924    0.353632    0.632759
C       -3.793303    2.639236   -0.875331
H       -4.813025    2.848089   -0.513465
C       -3.841543    2.440470   -2.399954
H       -4.519587    1.618151   -2.661240
H       -2.839917    2.144343   -2.747121
C       -4.283908    3.712151   -3.130431
H       -4.275206    3.537879   -4.213441
H       -5.324410    3.943536   -2.856840
C       -3.394534    4.903481   -2.773771
H       -2.373373    4.714989   -3.137282
H       -3.748777    5.810231   -3.279357
C       -3.355663    5.115793   -1.260139
H       -4.357773    5.403392   -0.908066
H       -2.682708    5.944595   -1.007397
C       -2.904073    3.846625   -0.531546
H       -2.897232    4.031548    0.550222
H       -1.868700    3.613463   -0.814564
C       -0.085097    1.694604    3.218410
H       -0.391039    1.610423    4.273220
C       -0.511117    3.084852    2.718865
H       -0.282350    3.165240    1.644901
H       -1.596018    3.212812    2.824835
C        0.206144    4.201009    3.484107
H       -0.100386    5.177317    3.087874
H       -0.108129    4.175652    4.538613
C        1.724837    4.045952    3.402439
H        2.220462    4.833950    3.983647
H        2.045471    4.167914    2.358223
C        2.162794    2.666254    3.895468
H        3.247394    2.549209    3.772825
H        1.951210    2.577618    4.972035
C        1.441369    1.547247    3.138437
H        1.754187    0.572615    3.536384
H        1.746929    1.568825    2.081767
C       -0.553070   -1.202563    3.217986
H        0.538295   -1.310621    3.116429
C       -0.892179   -1.157978    4.716707
H       -1.965998   -0.956896    4.846711
H       -0.355907   -0.335536    5.206542
C       -0.555484   -2.477615    5.418525
H        0.532257   -2.639360    5.383744
H       -0.831317   -2.414327    6.478543
C       -1.259945   -3.657158    4.747832
H       -2.348966   -3.532430    4.846749
H       -1.002567   -4.594897    5.255588
C       -0.885666   -3.732214    3.267497
H       -1.411592   -4.558957    2.773367
H        0.187346   -3.950464    3.182199
C       -1.196153   -2.423660    2.534489
H       -2.289187   -2.297939    2.503471
H       -0.858818   -2.483958    1.490947
139
5.log
Pt       10.303867    2.085376   10.142049
Zn       11.045616    3.458706    8.154753
H       11.077115    1.687471    8.737493
H       10.219282    3.720936    9.823918
P        9.209648    2.577010   12.173850
N       12.697878    4.479987    7.832502
C       13.017944    4.927405    6.625523
C       12.209388    4.782094    5.482722
H       12.632277    5.164544    4.561022
C       10.891178    4.300130    5.388497
N       10.204971    3.786634    6.401570
C       14.332860    5.651935    6.436964
H       14.397248    6.514982    7.107716
H       14.448867    5.996016    5.407607
H       15.173331    4.995052    6.685410
C       10.222074    4.423416    4.036518
H        9.749641    3.479982    3.747877
H       10.942588    4.710559    3.268233
H        9.429308    5.179839    4.067363
C       13.547064    4.753729    8.954743
C       13.267365    5.871137    9.766246
C       14.049954    6.079769   10.903002
H       13.852358    6.942833   11.536403
C       15.074926    5.206002   11.241248
H       15.669869    5.380780   12.134429
C       15.341990    4.113301   10.426925
H       16.148907    3.433713   10.692478
C       14.597346    3.870636    9.271424
C       12.155505    6.859357    9.434682
H       11.654742    6.514656    8.522651
C       11.100012    6.916206   10.545762
H       10.677582    5.922245   10.734651
H       10.279891    7.588722   10.265706
H       11.528650    7.286405   11.485687
C       12.714120    8.260340    9.153484
H       13.211158    8.674516   10.038948
H       11.906596    8.946281    8.871695
H       13.445972    8.246334    8.337955
C       14.931242    2.665384    8.402862
H       14.345112    2.740812    7.480267
C       16.413451    2.631495    8.009034
H       16.732692    3.565625    7.531749
H       16.598991    1.810139    7.307655
H       17.057224    2.468621    8.881293
C       14.528058    1.360209    9.098126
H       15.085630    1.222045   10.032481
H       14.735138    0.498673    8.451596
H       13.463451    1.354286    9.350760
C        8.812198    3.479140    6.255044
C        8.406038    2.151520    6.025492
C        7.038190    1.866929    6.030413
H        6.707388    0.844245    5.862024
C        6.095744    2.862678    6.243112
H        5.036023    2.620180    6.249795
C        6.511845    4.176940    6.424280
H        5.765874    4.956436    6.562940
C        7.866034    4.511890    6.425509
C        9.399773    1.035987    5.730625
H       10.409599    1.449108    5.834443
C        9.246974    0.532153    4.288328
H        8.256095    0.089321    4.130718
H        9.995626   -0.238728    4.072176
H        9.370277    1.337872    3.555659
C        9.269652   -0.129853    6.716116
H        9.373502    0.216327    7.747439
H       10.046530   -0.879536    6.522848
H        8.296559   -0.627437    6.624980
C        8.292222    5.964517    6.613129
H        9.319732    6.069555    6.249812
C        8.306303    6.354023    8.094758
H        7.306454    6.250181    8.535669
H        8.628048    7.395793    8.220012
H        8.993401    5.716908    8.663997
C        7.427925    6.941275    5.807788
H        7.369399    6.650935    4.752456
H        7.851712    7.950510    5.861589
H        6.404406    6.997835    6.195979
C       10.395029    0.030081   10.507509
C       11.534974   -0.609727   10.982048
F       12.628281    0.113452   11.302334
C       11.630713   -1.981199   11.192051
F       12.757008   -2.528820   11.657745
C       10.535995   -2.790177   10.920116
F       10.602446   -4.108645   11.113380
C        9.367979   -2.203559   10.454235
F        8.299765   -2.965816   10.201111
C        9.326247   -0.826147   10.263424
F        8.144764   -0.325879    9.839369
C        8.911615    1.086641   13.250927
H        8.639146    0.322013   12.509584
C       10.195278    0.592793   13.941673
H       11.037400    0.577880   13.242024
H       10.465647    1.289146   14.748351
C        9.981509   -0.796962   14.546500
H       10.903274   -1.136941   15.033549
H        9.768914   -1.512999   13.738045
C        8.821713   -0.785353   15.544063
H        8.645147   -1.793030   15.938655
H        9.093554   -0.153258   16.402627
C        7.544823   -0.240089   14.901536
H        6.738365   -0.183937   15.642871
H        7.206779   -0.937957   14.121392
C        7.757278    1.141018   14.267227
H        7.973951    1.876817   15.053825
H        6.823253    1.453335   13.787060
C        7.511941    3.278409   11.909953
H        7.029574    3.332705   12.896755
C        6.692724    2.330837   11.013861
H        6.658901    1.320614   11.440664
H        7.200970    2.233109   10.043698
C        5.270351    2.851629   10.795601
H        4.728683    2.166599   10.132573
H        4.729866    2.858972   11.754584
C        5.282780    4.263621   10.209163
H        5.732690    4.229287    9.205325
H        4.258537    4.637783   10.088522
C        6.091498    5.210860   11.096109
H        5.586743    5.317715   12.068158
H        6.130923    6.214655   10.653959
C        7.517423    4.697265   11.322660
H        8.057708    4.687630   10.367842
H        8.047184    5.393111   11.985735
C       10.118970    3.879398   13.130798
H        9.982794    4.769001   12.497761
C        9.536819    4.207036   14.514796
H        9.652860    3.339507   15.178829
H        8.459860    4.411107   14.445697
C       10.256033    5.405150   15.142852
H       10.066549    6.300729   14.532052
H        9.840934    5.607764   16.137711
C       11.763826    5.161404   15.228263
H       11.955195    4.319755   15.910590
H       12.265979    6.036145   15.659243
C       12.343412    4.839732   13.849729
H       13.419305    4.637895   13.918354
H       12.233352    5.717687   13.196866
C       11.639804    3.644284   13.199842
H       12.037544    3.475068   12.190538
H       11.860841    2.740325   13.781080
12
C6F5H.log
C       -3.770775   -0.434073   -1.388731
C       -4.925117   -0.788204   -0.711079
C       -2.613012   -0.078855   -0.707218
H       -5.821807   -1.063255   -1.252595
C       -4.908989   -0.783262    0.673431
C       -2.616040   -0.079781    0.683411
C       -3.765857   -0.432562    1.381453
F       -6.004786   -1.119465    1.354018
F       -3.760910   -0.431047    2.709828
F       -1.518384    0.257039    1.346266
F       -1.510729    0.259383   -1.366894
F       -3.755172   -0.429316   -2.721674
127
Cy3P-Pd-HZn.log
Zn        1.633795   -0.191104   -0.765825
N        3.019722    1.181447   -0.378273
C        4.297123    0.847253   -0.268173
C        4.766712   -0.478685   -0.193995
H        5.843822   -0.589812   -0.138141
C        5.343557    1.938277   -0.180573
H        5.145801    2.734200   -0.904727
H        6.342533    1.533382   -0.356450
H        5.332367    2.398578    0.814231
C        2.602592    2.545032   -0.260765
C        2.236649    3.265503   -1.414727
C        1.741971    4.562581   -1.262648
H        1.464457    5.132047   -2.147387
C        1.597818    5.138474   -0.008306
H        1.207093    6.148440    0.090106
C        1.962330    4.416810    1.121094
H        1.846906    4.870473    2.103581
C        2.470688    3.121361    1.020464
C        2.387148    2.689105   -2.815555
H        2.678247    1.637935   -2.718586
C        1.069623    2.732024   -3.598244
H        0.273070    2.213999   -3.050815
H        1.190773    2.237752   -4.569694
H        0.747761    3.763603   -3.788083
C        3.501701    3.408179   -3.587677
H        3.268198    4.472190   -3.717397
H        3.625276    2.967482   -4.583893
H        4.463406    3.339464   -3.065829
C        2.834056    2.366107    2.293799
H        3.377407    1.457384    2.014831
C        3.745909    3.184305    3.216626
H        4.636381    3.546147    2.689688
H        4.076048    2.572143    4.063828
H        3.227094    4.058512    3.627093
C        1.572682    1.921835    3.043473
H        0.959498    2.786390    3.328727
H        1.837636    1.378625    3.959006
H        0.955191    1.262942    2.422132
N        2.705665   -1.740416   -0.127071
C        4.025188   -1.667250   -0.039438
C        4.817304   -2.918573    0.275344
H        4.470036   -3.767537   -0.320910
H        4.687916   -3.193243    1.328435
H        5.882457   -2.762775    0.091614
C        2.016249   -2.955712    0.183181
C        1.716730   -3.259814    1.527244
C        0.977891   -4.410675    1.804509
H        0.737487   -4.654667    2.837775
C        0.537346   -5.246923    0.787189
H       -0.035294   -6.140810    1.022282
C        0.833685   -4.931982   -0.531704
H        0.488042   -5.587866   -1.328288
C        1.566104   -3.789348   -0.859830
C        2.135691   -2.353857    2.678458
H        2.781089   -1.564500    2.277864
C        0.910323   -1.670642    3.298379
H        0.345217   -1.115234    2.539455
H        1.210551   -0.968509    4.085228
H        0.234722   -2.409662    3.747622
C        2.927585   -3.105553    3.755571
H        2.309899   -3.863113    4.252380
H        3.278710   -2.409505    4.526224
H        3.801505   -3.616431    3.335805
C        1.860969   -3.493388   -2.323710
H        2.356969   -2.518496   -2.377483
C        2.818435   -4.534725   -2.918635
H        3.765592   -4.574810   -2.368173
H        3.045295   -4.294715   -3.964012
H        2.375535   -5.538005   -2.893250
C        0.575115   -3.403326   -3.154600
H        0.055567   -4.368805   -3.195647
H        0.809738   -3.108178   -4.184430
H       -0.110453   -2.657839   -2.735244
Pd       -0.738163    0.022544   -1.361553
H        0.693609   -0.257291   -2.194010
P       -2.684247    0.407996   -0.125644
C       -4.205035    0.179591   -1.189870
C       -3.925661   -0.808699   -2.339425
C       -5.539247   -0.170649   -0.509785
H       -4.320327    1.174674   -1.653578
C       -5.078425   -0.840505   -3.346901
H       -3.770364   -1.816688   -1.927507
H       -2.988840   -0.537103   -2.844730
C       -6.689532   -0.184027   -1.522832
H       -5.463588   -1.167033   -0.052421
H       -5.765992    0.530110    0.300783
C       -6.412433   -1.158146   -2.668944
H       -4.864652   -1.574526   -4.133427
H       -5.148932    0.139706   -3.841749
H       -7.627045   -0.445465   -1.016537
H       -6.823205    0.829339   -1.930544
H       -7.229455   -1.129722   -3.400260
H       -6.380826   -2.182976   -2.270096
C       -2.818047    2.176021    0.454593
C       -4.185314    2.711965    0.910822
C       -1.715806    2.493671    1.478822
H       -2.552971    2.724256   -0.464401
C       -4.108872    4.208313    1.236503
H       -4.535343    2.170440    1.799405
H       -4.936648    2.553389    0.127788
C       -1.667652    3.987333    1.811225
H       -1.890939    1.924797    2.405697
H       -0.745887    2.169810    1.080525
C       -3.029072    4.503845    2.278272
H       -5.087200    4.561476    1.585511
H       -3.882277    4.765537    0.315379
H       -0.902954    4.171443    2.576866
H       -1.348658    4.541689    0.916469
H       -2.981231    5.580777    2.481509
H       -3.298170    4.014973    3.226831
C       -2.763959   -0.715017    1.362019
C       -3.815721   -0.476457    2.457566
C       -2.762422   -2.185649    0.898473
H       -1.779258   -0.534797    1.822535
C       -3.621841   -1.453009    3.624033
H       -4.828010   -0.600083    2.052951
H       -3.746719    0.550452    2.833627
C       -2.605211   -3.154217    2.073238
H       -3.706486   -2.409827    0.379989
H       -1.953397   -2.342992    0.172606
C       -3.659881   -2.907288    3.152523
H       -4.390303   -1.275300    4.386667
H       -2.650298   -1.254455    4.101740
H       -2.658012   -4.187355    1.707479
H       -1.602572   -3.030146    2.505048
H       -3.507046   -3.586774    4.000198
H       -4.658156   -3.129380    2.745950
2
H2.log
H        0.000000    0.000000    0.127869
H        0.000000    0.000000    0.872131
139
Int-1b.log
Zn        1.557157   -0.807733    0.086696
N        1.662946   -1.886950    1.725987
C        2.830096   -2.332311    2.190797
C        4.075437   -2.124081    1.577248
H        4.930870   -2.511219    2.118817
C        2.849256   -3.147420    3.467874
H        2.455155   -2.569248    4.309447
H        3.863650   -3.469950    3.709278
H        2.212529   -4.033045    3.367883
C        0.461002   -2.271988    2.409807
C        0.018248   -1.541602    3.531137
C       -1.129621   -1.970838    4.197653
H       -1.477125   -1.420021    5.069541
C       -1.844906   -3.079250    3.762443
H       -2.734434   -3.402545    4.298266
C       -1.424778   -3.760640    2.628979
H       -1.996232   -4.617709    2.277434
C       -0.275620   -3.374061    1.934829
C        0.720362   -0.273313    3.994487
H        1.670388   -0.193531    3.457070
C       -0.126357    0.950154    3.617394
H       -0.367578    0.944435    2.546809
H        0.405569    1.880809    3.852377
H       -1.072011    0.952776    4.174767
C        1.027804   -0.268047    5.496351
H        0.110968   -0.262398    6.097626
H        1.599013    0.629011    5.761192
H        1.615919   -1.142737    5.796847
C        0.128828   -4.149544    0.688231
H        1.058865   -3.715615    0.303854
C        0.409569   -5.625082    0.996140
H        1.187587   -5.733094    1.760843
H        0.747936   -6.145995    0.092462
H       -0.489295   -6.138156    1.358779
C       -0.937920   -4.005723   -0.405112
H       -1.900740   -4.416355   -0.073503
H       -0.640017   -4.542527   -1.314211
H       -1.088349   -2.948692   -0.663021
N        3.444328   -1.089638   -0.507994
C        4.356963   -1.609806    0.295505
C        5.788766   -1.739637   -0.179407
H        6.119783   -0.834359   -0.695999
H        5.875763   -2.565896   -0.895362
H        6.459470   -1.941556    0.658508
C        3.779045   -0.817454   -1.873983
C        3.771489   -1.883788   -2.798731
C        4.074273   -1.613921   -4.132358
H        4.070971   -2.424134   -4.857714
C        4.378848   -0.325400   -4.553941
H        4.622190   -0.134076   -5.596026
C        4.358336    0.716175   -3.638936
H        4.587349    1.725278   -3.975059
C        4.046089    0.497810   -2.294485
C        3.376595   -3.295608   -2.382908
H        3.486745   -3.380618   -1.296615
C        1.897424   -3.543001   -2.710086
H        1.249261   -2.795380   -2.234835
H        1.584915   -4.537562   -2.366343
H        1.726158   -3.486247   -3.792292
C        4.257660   -4.380079   -3.011785
H        4.113173   -4.447735   -4.096271
H        4.006897   -5.359848   -2.589522
H        5.321690   -4.191711   -2.827057
C        4.011000    1.682462   -1.339177
H        3.618862    1.325163   -0.380678
C        5.415924    2.242527   -1.081984
H        6.084941    1.477827   -0.671308
H        5.375268    3.071766   -0.365037
H        5.866172    2.619613   -2.008529
C        3.075355    2.784100   -1.855012
H        3.421851    3.188880   -2.813049
H        3.037438    3.620872   -1.145991
H        2.057515    2.402217   -1.996276
Pd       -0.683989    0.136794   -0.670068
P       -3.037879    0.291099   -0.613405
C       -3.580210    1.689217   -1.730020
C       -2.555657    1.940994   -2.853740
C       -4.998331    1.647094   -2.323945
H       -3.523750    2.561840   -1.056244
C       -2.874239    3.227026   -3.621523
H       -2.555525    1.087736   -3.548468
H       -1.543690    1.992415   -2.431162
C       -5.319248    2.943670   -3.075967
H       -5.068692    0.806510   -3.028938
H       -5.751170    1.471060   -1.548705
C       -4.297734    3.214974   -4.181490
H       -2.146779    3.365543   -4.430811
H       -2.757226    4.085166   -2.942994
H       -6.331599    2.888650   -3.495269
H       -5.317646    3.782767   -2.364062
H       -4.520420    4.165248   -4.681986
H       -4.379181    2.428308   -4.946385
C       -3.765507    0.728909    1.048876
C       -5.174114    1.344916    1.100918
C       -3.633268   -0.458068    2.018202
H       -3.067970    1.505277    1.404739
C       -5.559466    1.721860    2.535859
H       -5.917325    0.639363    0.706769
H       -5.221552    2.239869    0.469051
C       -4.045327   -0.072499    3.441148
H       -4.272387   -1.287702    1.680965
H       -2.601698   -0.833747    2.012422
C       -5.453173    0.523102    3.478910
H       -6.576045    2.133919    2.549582
H       -4.890842    2.520323    2.890633
H       -3.980607   -0.951902    4.093704
H       -3.331103    0.665929    3.835333
H       -5.716834    0.818043    4.502007
H       -6.180894   -0.243849    3.173571
C       -3.818924   -1.314704   -1.154485
C       -5.339858   -1.517338   -1.050831
C       -3.314296   -1.698874   -2.558633
H       -3.354432   -2.026143   -0.451913
C       -5.721786   -2.957570   -1.413603
H       -5.864161   -0.828406   -1.724447
H       -5.690585   -1.297836   -0.036672
C       -3.714838   -3.130168   -2.926984
H       -3.736722   -1.008003   -3.303679
H       -2.222975   -1.584814   -2.606609
C       -5.225816   -3.337559   -2.809495
H       -6.809940   -3.080333   -1.346997
H       -5.280792   -3.643163   -0.674197
H       -3.374263   -3.360863   -3.943999
H       -3.198185   -3.830899   -2.254381
H       -5.487919   -4.378012   -3.037419
H       -5.736941   -2.712105   -3.556638
C        0.665168    3.080052    0.745530
C        1.866348    2.879809    1.403671
C        0.322518    4.372234    0.389947
C        2.709678    3.936835    1.722176
C        1.144653    5.452371    0.690749
C        2.343637    5.228184    1.358254
H        0.036590    2.230927    0.463660
H        0.939843    0.247095   -1.029901
F        2.251435    1.642714    1.742004
F        3.861223    3.727575    2.355177
F        3.138206    6.250192    1.655017
F        0.799613    6.690384    0.348743
F       -0.823355    4.606201   -0.255081
139
Int-1-diFB-H24.log
Pd       -0.589346    0.595854   -0.017842
P       -2.832629   -0.293750    0.132989
C       -3.079794   -1.585189   -1.191083
H       -4.108554   -1.968337   -1.116643
C       -2.133544   -2.790787   -1.056705
H       -1.088435   -2.447752   -1.074020
H       -2.281324   -3.295886   -0.093889
C       -2.363950   -3.798674   -2.187112
H       -1.669479   -4.638955   -2.072191
H       -3.381652   -4.210680   -2.105507
C       -2.192378   -3.150452   -3.560682
H       -2.383240   -3.880684   -4.357211
H       -1.147881   -2.821586   -3.670859
C       -3.119337   -1.943213   -3.711103
H       -4.165202   -2.286029   -3.703294
H       -2.956358   -1.452113   -4.678768
C       -2.907568   -0.936857   -2.576758
H       -3.597311   -0.090120   -2.698615
H       -1.890612   -0.520823   -2.641873
C       -4.345092    0.792139   -0.091761
H       -4.033362    1.441054   -0.924214
C       -5.679841    0.155505   -0.515830
H       -6.054715   -0.507511    0.275113
H       -5.548280   -0.464510   -1.410254
C       -6.728681    1.235600   -0.809991
H       -6.399433    1.825639   -1.678135
H       -7.678799    0.763821   -1.090429
C       -6.931317    2.171880    0.382444
H       -7.354828    1.602181    1.223277
H       -7.658724    2.954040    0.133045
C       -5.604426    2.797180    0.817234
H       -5.752277    3.431699    1.700434
H       -5.234288    3.448699    0.011884
C       -4.560917    1.716991    1.117639
H       -3.608920    2.173468    1.421051
H       -4.911310    1.123003    1.973868
C       -3.040847   -1.274723    1.707621
H       -2.288295   -2.066240    1.568769
C       -2.590523   -0.500713    2.959303
H       -1.603295   -0.058245    2.776689
H       -3.278901    0.331143    3.161962
C       -2.542826   -1.416440    4.187030
H       -2.255865   -0.836692    5.073735
H       -1.759630   -2.174717    4.038769
C       -3.881998   -2.119025    4.421285
H       -3.812882   -2.796436    5.281446
H       -4.646690   -1.368271    4.671450
C       -4.324761   -2.886430    3.173824
H       -5.300891   -3.358787    3.341133
H       -3.609542   -3.698936    2.974952
C       -4.390252   -1.965571    1.950284
H       -5.167209   -1.207293    2.123032
H       -4.698613   -2.539199    1.066232
Zn        1.806870   -0.155847    0.424923
N        2.955783   -1.806304    0.244138
N        3.335679    1.018443    0.931384
C        4.220165   -1.868433    0.620741
C        4.929147   -0.784286    1.180784
H        5.940717   -1.001682    1.504501
C        4.528568    0.554692    1.293653
C        4.984711   -3.164701    0.453957
H        4.525955   -3.965950    1.043280
H        6.025356   -3.052487    0.764591
H        4.960430   -3.488511   -0.592374
C        5.555183    1.523733    1.844187
H        6.426770    0.991619    2.230843
H        5.122115    2.127298    2.648730
H        5.891565    2.221710    1.069210
C        2.320521   -2.950938   -0.333369
C        1.732312   -3.924948    0.498486
C        1.069516   -4.998442   -0.097882
H        0.612047   -5.759246    0.531361
C        0.983258   -5.115392   -1.479378
H        0.473734   -5.966232   -1.925651
C        1.547133   -4.136506   -2.286373
H        1.464671   -4.221961   -3.368430
C        2.216757   -3.042482   -1.734938
C        1.771875   -3.820231    2.017353
H        2.473551   -3.022875    2.284664
C        0.396277   -3.419488    2.568103
H        0.066942   -2.463199    2.145141
H        0.431685   -3.320690    3.660538
H       -0.359942   -4.176554    2.321020
C        2.262289   -5.111977    2.682595
H        1.555965   -5.937050    2.533124
H        2.369745   -4.964604    3.763359
H        3.232891   -5.430690    2.284922
C        2.788805   -1.974927   -2.657382
H        3.324103   -1.246061   -2.038337
C        1.664060   -1.229069   -3.387528
H        2.068596   -0.418891   -4.006172
H        0.951933   -0.788383   -2.677589
H        1.105692   -1.907777   -4.045419
C        3.799222   -2.555651   -3.653557
H        4.615939   -3.075240   -3.138816
H        4.235806   -1.755848   -4.263335
H        3.325883   -3.271550   -4.336187
C        3.105344    2.428220    0.882180
C        3.552831    3.155606   -0.243865
C        3.220697    4.507399   -0.336560
H        3.551184    5.083536   -1.197242
C        2.473006    5.136181    0.653383
H        2.224355    6.190474    0.561951
C        2.059899    4.413931    1.763815
H        1.492375    4.914025    2.546939
C        2.364818    3.056781    1.900888
C        4.352434    2.483258   -1.357135
H        4.854216    1.606673   -0.935040
C        3.430756    1.970459   -2.470788
H        2.882076    2.795119   -2.942687
H        2.693161    1.254689   -2.088251
H        4.012721    1.461720   -3.249707
C        5.443283    3.388082   -1.939590
H        5.021961    4.221018   -2.514418
H        6.078987    2.813914   -2.622857
H        6.080510    3.809808   -1.153557
C        1.913165    2.312042    3.149882
H        2.248662    1.273186    3.058160
C        0.385483    2.295787    3.285208
H       -0.016209    3.311782    3.395180
H        0.085107    1.722907    4.171487
H       -0.083272    1.830834    2.407508
C        2.562584    2.899331    4.409941
H        3.656487    2.893639    4.339737
H        2.276266    2.318849    5.294631
H        2.245803    3.936449    4.574262
H        1.046801    2.510568   -1.155161
C       -0.012693    2.631887   -1.337553
C       -0.542971    2.395842   -2.611026
C       -0.857854    3.216304   -0.385901
C       -1.828584    2.745593   -2.972542
C       -2.161553    3.610057   -0.719945
C       -2.606909    3.371874   -2.002657
H        0.201276   -0.710554    0.600512
F        0.250476    1.845582   -3.547793
H       -2.811375    4.096199    0.000742
H       -2.206823    2.561731   -3.972199
H       -0.453424    3.466124    0.591057
F       -3.858930    3.744391   -2.344692
139
Int-1-diFB-H26.log
Pd        0.576081   -0.332730    0.078231
P        2.814493    0.498412    0.061385
C        3.003953    1.797361   -1.262837
H        4.036289    2.179007   -1.241316
C        2.060019    2.995795   -1.058668
H        1.019545    2.640600   -1.014678
H        2.262150    3.491719   -0.101242
C        2.206583    4.020187   -2.187969
H        1.504053    4.845865   -2.021498
H        3.219253    4.451086   -2.160715
C        1.965120    3.386030   -3.557548
H        2.105609    4.127203   -4.354484
H        0.919225    3.049444   -3.613512
C        2.890473    2.187847   -3.774537
H        3.932993    2.538055   -3.821168
H        2.675921    1.707558   -4.737498
C        2.749348    1.165146   -2.643512
H        3.432715    0.323129   -2.819832
H        1.731089    0.747932   -2.654688
C        4.249455   -0.655368   -0.287934
H        3.855084   -1.270254   -1.114518
C        5.579142   -0.051569   -0.771000
H        6.009631    0.587614    0.011061
H        5.419209    0.588468   -1.646646
C        6.586550   -1.150157   -1.130341
H        6.201454   -1.722271   -1.988173
H        7.532017   -0.696775   -1.453379
C        6.823862   -2.103464    0.041661
H        7.294766   -1.550503    0.868171
H        7.525374   -2.896273   -0.246437
C        5.504653   -2.707347    0.525523
H        5.675381   -3.360371    1.390657
H        5.083108   -3.336971   -0.271435
C        4.492682   -1.616558    0.888323
H        3.544786   -2.067203    1.212802
H        4.884182   -1.051483    1.746370
C        3.159564    1.444780    1.631481
H        2.434740    2.269049    1.541418
C        2.742431    0.678064    2.899120
H        1.736220    0.262776    2.760988
H        3.416285   -0.172939    3.069730
C        2.776468    1.595983    4.125262
H        2.504636    1.028763    5.024419
H        2.014424    2.381389    4.005367
C        4.149784    2.247984    4.303288
H        4.141385    2.929825    5.162687
H        4.893197    1.468072    4.526852
C        4.575519    2.995200    3.037395
H        5.578546    3.421654    3.164225
H        3.891680    3.840414    2.867675
C        4.547371    2.075908    1.810854
H        5.297470    1.283472    1.946856
H        4.839302    2.639328    0.914650
Zn       -1.871541    0.132767    0.471730
N       -3.120143    1.681574    0.257377
N       -3.299502   -1.195088    0.807554
C       -4.411876    1.618684    0.529586
C       -5.066947    0.448920    0.967612
H       -6.119658    0.560406    1.201728
C       -4.558789   -0.858202    1.060319
C       -5.265618    2.856608    0.357448
H       -4.865411    3.690458    0.943319
H       -6.297867    2.672178    0.661782
H       -5.260105    3.176063   -0.690985
C       -5.540786   -1.942392    1.452679
H       -6.491200   -1.512495    1.775652
H       -5.133406   -2.557109    2.262139
H       -5.733291   -2.614839    0.608789
C       -2.528581    2.888002   -0.232782
C       -1.972749    3.816062    0.670093
C       -1.340291    4.949611    0.156467
H       -0.912248    5.677513    0.843250
C       -1.243087    5.164164   -1.212047
H       -0.753940    6.057739   -1.592978
C       -1.768247    4.225747   -2.091112
H       -1.672958    4.385605   -3.163698
C       -2.410632    3.077805   -1.624174
C       -2.016635    3.608308    2.178036
H       -2.579974    2.689764    2.375409
C       -0.603926    3.415973    2.748849
H       -0.096405    2.572027    2.267382
H       -0.648511    3.221367    3.827831
H        0.008996    4.313549    2.594851
C       -2.733200    4.759287    2.895715
H       -2.192984    5.705470    2.770923
H       -2.801685    4.555911    3.970704
H       -3.750054    4.905580    2.513553
C       -2.922147    2.048626   -2.623336
H       -3.453291    1.269138   -2.065543
C       -1.750036    1.377715   -3.352561
H       -2.108207    0.585399   -4.021138
H       -1.041854    0.928848   -2.643821
H       -1.199082    2.106794   -3.960715
C       -3.912953    2.654711   -3.624055
H       -4.761260    3.126439   -3.114378
H       -4.306140    1.877569   -4.289833
H       -3.435790    3.417075   -4.251455
C       -2.910749   -2.571251    0.755920
C       -3.147565   -3.307488   -0.424885
C       -2.664525   -4.613829   -0.502727
H       -2.833216   -5.194636   -1.406558
C       -1.965492   -5.187394    0.553354
H       -1.594171   -6.206056    0.473564
C       -1.744059   -4.452166    1.708537
H       -1.190112   -4.901446    2.530226
C       -2.204593   -3.139521    1.832189
C       -3.861966   -2.687377   -1.620194
H       -4.446839   -1.832102   -1.266034
C       -2.842202   -2.145552   -2.629306
H       -2.206489   -2.952617   -3.015260
H       -2.183859   -1.397057   -2.172532
H       -3.348707   -1.673960   -3.481090
C       -4.838674   -3.651751   -2.301349
H       -4.318031   -4.475561   -2.803308
H       -5.417693   -3.121527   -3.065980
H       -5.541876   -4.088264   -1.582385
C       -1.924879   -2.369921    3.115055
H       -2.353021   -1.367303    3.005022
C       -0.418078   -2.210568    3.356326
H        0.065822   -3.182929    3.509822
H       -0.236727   -1.598570    4.249059
H        0.069744   -1.724978    2.501206
C       -2.605215   -3.029701    4.321320
H       -3.687995   -3.118665    4.173481
H       -2.433765   -2.439339    5.229075
H       -2.209455   -4.037111    4.498578
H       -0.137122   -2.163828   -0.685672
C        0.748326   -2.615948   -1.173086
C        1.050539   -2.381885   -2.509017
C        1.532447   -3.559374   -0.520069
C        2.082998   -3.023253   -3.176958
C        2.568533   -4.240818   -1.140197
C        2.838922   -3.959898   -2.477104
H       -0.339191    0.791387    0.846163
F        1.285071   -3.816649    0.773909
F        0.312172   -1.486686   -3.189442
H        3.143870   -4.968804   -0.577304
H        3.648977   -4.479829   -2.980914
H        2.274457   -2.790180   -4.219289
139
Int-1-diFB-H35.log
Pd       -0.551517    0.497082   -0.220097
P       -2.811043   -0.337207    0.100504
C       -3.104216   -1.865489   -0.926837
H       -4.132294   -2.214273   -0.748291
C       -2.162187   -3.028861   -0.574432
H       -1.115743   -2.709493   -0.694285
H       -2.282474   -3.323424    0.475660
C       -2.436691   -4.243207   -1.466738
H       -1.752104   -5.055956   -1.198499
H       -3.457482   -4.609420   -1.277030
C       -2.295073   -3.892732   -2.947728
H       -2.514126   -4.767649   -3.572932
H       -1.249973   -3.610097   -3.146859
C       -3.214278   -2.728150   -3.319418
H       -4.262455   -3.048460   -3.218385
H       -3.071849   -2.444551   -4.369618
C       -2.966911   -1.514494   -2.419242
H       -3.653303   -0.703609   -2.696499
H       -1.950980   -1.130231   -2.595904
C       -4.316816    0.702885   -0.308178
H       -4.027482    1.154707   -1.270047
C       -5.667212    0.003951   -0.542197
H       -6.012067   -0.476736    0.382694
H       -5.569834   -0.789525   -1.292220
C       -6.728553    1.005390   -1.013970
H       -6.435728    1.398781   -1.999355
H       -7.687441    0.491080   -1.154818
C       -6.885990    2.170433   -0.035647
H       -7.273784    1.788759    0.920792
H       -7.626348    2.887207   -0.411784
C       -5.544974    2.864746    0.206823
H       -5.655166    3.670659    0.942557
H       -5.206097    3.340375   -0.724856
C       -4.484322    1.867866    0.682074
H       -3.523722    2.377575    0.836857
H       -4.793976    1.472176    1.660084
C       -2.988800   -0.976612    1.845241
H       -2.234482   -1.778531    1.850355
C       -2.517214    0.028219    2.910667
H       -1.547206    0.445062    2.615192
H       -3.218929    0.870631    2.978855
C       -2.410053   -0.643021    4.283754
H       -2.100632    0.093258    5.036756
H       -1.619970   -1.408532    4.247256
C       -3.729790   -1.300656    4.694234
H       -3.620044   -1.809732    5.659850
H       -4.493574   -0.520934    4.833785
C       -4.211334   -2.285402    3.626251
H       -5.177474   -2.718773    3.913891
H       -3.498142   -3.120654    3.555078
C       -4.326122   -1.608866    2.255279
H       -5.100404   -0.830223    2.309965
H       -4.661397   -2.337881    1.505784
Zn        1.828096   -0.128663    0.402637
N        2.939806   -1.806039    0.296278
N        3.395314    1.061999    0.752437
C        4.217778   -1.858771    0.632231
C        4.964361   -0.749237    1.079577
H        5.984046   -0.961003    1.380477
C        4.593441    0.603475    1.101164
C        4.959186   -3.176211    0.539602
H        4.507551   -3.925456    1.198365
H        6.009683   -3.057072    0.811882
H        4.901023   -3.575773   -0.478817
C        5.663551    1.588891    1.525783
H        6.533452    1.068786    1.932004
H        5.275955    2.278641    2.282650
H        5.991483    2.200103    0.677225
C        2.284590   -2.988926   -0.173275
C        1.724929   -3.898734    0.746505
C        1.078086   -5.032335    0.252700
H        0.644720   -5.745727    0.950810
C        0.977498   -5.268927   -1.112484
H        0.483180   -6.165884   -1.478120
C        1.501952   -4.346660   -2.007533
H        1.404138   -4.523836   -3.077109
C        2.153075   -3.195485   -1.560107
C        1.776270   -3.661781    2.250144
H        2.463368   -2.830001    2.439211
C        0.395489   -3.242338    2.774542
H        0.045406   -2.333579    2.271520
H        0.434547   -3.047102    3.853777
H       -0.345967   -4.033279    2.600003
C        2.297626   -4.879961    3.022001
H        1.607818   -5.729151    2.951127
H        2.408168   -4.635824    4.084734
H        3.272586   -5.212651    2.647193
C        2.670521   -2.188746   -2.578017
H        3.200802   -1.400000   -2.032671
C        1.499373   -1.533827   -3.323302
H        1.860152   -0.756149   -4.009040
H        0.793790   -1.076536   -2.616469
H        0.945106   -2.272634   -3.916271
C        3.667255   -2.814139   -3.560357
H        4.515264   -3.267793   -3.034299
H        4.060058   -2.051425   -4.243211
H        3.196675   -3.594056   -4.170793
C        3.198475    2.470182    0.606603
C        3.625992    3.100985   -0.583815
C        3.356201    4.458702   -0.752611
H        3.676594    4.961854   -1.661229
C        2.676680    5.184528    0.220322
H        2.476099    6.242413    0.070630
C        2.260379    4.551187    1.382346
H        1.733813    5.122852    2.144659
C        2.508748    3.192277    1.597563
C        4.305745    2.308279   -1.695826
H        4.819468    1.453008   -1.244479
C        3.257715    1.739328   -2.662513
H        2.697544    2.547845   -3.149836
H        2.538562    1.099107   -2.135670
H        3.736411    1.134675   -3.443362
C        5.358984    3.114452   -2.461622
H        4.907477    3.906594   -3.070188
H        5.908475    2.456924   -3.144425
H        6.081780    3.581230   -1.782535
C        2.030221    2.543152    2.888002
H        2.292685    1.480470    2.844965
C        0.506250    2.640910    3.031972
H        0.180660    3.684472    3.131659
H        0.170518    2.101616    3.926665
H       -0.000019    2.205039    2.161747
C        2.735120    3.144442    4.110552
H        3.824432    3.046164    4.035979
H        2.411044    2.638105    5.027160
H        2.503413    4.211090    4.218273
H        1.027803    2.708131   -0.880073
C       -0.008443    2.754918   -1.191792
C       -0.468433    1.966871   -2.255681
C       -0.845757    3.724070   -0.613107
C       -1.747266    2.224932   -2.759665
C       -2.098244    3.918330   -1.154516
C       -2.579433    3.196923   -2.246876
H        0.219141   -0.476945    0.874710
H        0.182107    1.274929   -2.783860
H       -3.562018    3.386089   -2.665371
H       -0.500351    4.340684    0.210453
F       -2.176604    1.504993   -3.812635
F       -2.900013    4.866056   -0.629361
139
Int-1-diFB-H46.log
Pd       -0.555569    0.472928   -0.176331
P       -2.810793   -0.373520    0.097772
C       -3.065923   -1.879410   -0.974667
H       -4.090635   -2.248219   -0.819135
C       -2.111293   -3.039163   -0.644152
H       -1.068305   -2.702659   -0.743024
H       -2.239017   -3.363658    0.396071
C       -2.359259   -4.233016   -1.571343
H       -1.663962   -5.041683   -1.318804
H       -3.375762   -4.620200   -1.401520
C       -2.209126   -3.841388   -3.041107
H       -2.410875   -4.701839   -3.691593
H       -1.166115   -3.539841   -3.222694
C       -3.140646   -2.679613   -3.390560
H       -4.185409   -3.015086   -3.306899
H       -2.993593   -2.368590   -4.432708
C       -2.916559   -1.487604   -2.455769
H       -3.610827   -0.676659   -2.716126
H       -1.900971   -1.090598   -2.606247
C       -4.337219    0.643921   -0.297980
H       -4.049175    1.130550   -1.242581
C       -5.669187   -0.077221   -0.569051
H       -6.013273   -0.593450    0.336859
H       -5.545647   -0.845269   -1.341366
C       -6.746921    0.913867   -1.025513
H       -6.450379    1.342968   -1.994175
H       -7.692512    0.382675   -1.191708
C       -6.941888    2.046295   -0.016347
H       -7.331586    1.631082    0.925227
H       -7.692265    2.757847   -0.382138
C       -5.617923    2.761129    0.258757
H       -5.755278    3.547857    1.011420
H       -5.281672    3.255473   -0.664682
C       -4.544083    1.773621    0.724992
H       -3.596218    2.296493    0.911046
H       -4.861863    1.342931    1.685412
C       -2.991991   -1.067302    1.821041
H       -2.225904   -1.857895    1.809690
C       -2.541610   -0.084906    2.916070
H       -1.574866    0.352089    2.639014
H       -3.254620    0.746689    3.000495
C       -2.435604   -0.790698    4.271766
H       -2.141828   -0.070597    5.046242
H       -1.634740   -1.544156    4.220970
C       -3.749183   -1.476906    4.654288
H       -3.639776   -2.009487    5.607169
H       -4.524868   -0.711705    4.807933
C       -4.208687   -2.440087    3.557320
H       -5.170703   -2.894386    3.825917
H       -3.483144   -3.263088    3.470137
C       -4.322817   -1.729722    2.203486
H       -5.109387   -0.964578    2.271816
H       -4.641079   -2.443903    1.432496
Zn        1.845301   -0.134524    0.363623
N        2.994344   -1.788774    0.251183
N        3.383705    1.084256    0.722429
C        4.272581   -1.816496    0.588568
C        4.993358   -0.692940    1.042469
H        6.017048   -0.882901    1.344490
C        4.590194    0.651063    1.073186
C        5.041140   -3.117737    0.490115
H        4.603560   -3.879577    1.143925
H        6.088646   -2.979054    0.764799
H        4.992554   -3.512541   -0.530734
C        5.633192    1.658574    1.512770
H        6.518822    1.156759    1.907924
H        5.226876    2.322412    2.283014
H        5.940439    2.295052    0.675212
C        2.357683   -2.979449   -0.221705
C        1.806220   -3.897834    0.694612
C        1.168219   -5.034824    0.196755
H        0.741881   -5.754622    0.892702
C        1.066922   -5.266363   -1.169147
H        0.579383   -6.165844   -1.537762
C        1.582644   -4.335848   -2.060986
H        1.484195   -4.509030   -3.131206
C        2.225271   -3.181644   -1.609406
C        1.855835   -3.667739    2.199432
H        2.522044   -2.819702    2.390958
C        0.466603   -3.288013    2.732262
H        0.089296   -2.386510    2.235887
H        0.505918   -3.097102    3.812238
H       -0.254197   -4.097800    2.557821
C        2.410946   -4.877418    2.961329
H        1.744057   -5.744204    2.883688
H        2.516075   -4.639087    4.025940
H        3.394057   -5.180882    2.583088
C        2.731268   -2.164752   -2.623136
H        3.263016   -1.378761   -2.075372
C        1.552275   -1.507098   -3.354098
H        1.906706   -0.726768   -4.040197
H        0.853273   -1.052715   -2.638645
H        0.993529   -2.244947   -3.944356
C        3.722050   -2.778076   -3.618958
H        4.574173   -3.235795   -3.103296
H        4.109116   -2.007521   -4.296272
H        3.248895   -3.552431   -4.234508
C        3.150493    2.488971    0.588652
C        3.555861    3.138661   -0.599262
C        3.245415    4.488868   -0.758945
H        3.548059    5.006583   -1.665585
C        2.549223    5.188442    0.221321
H        2.310896    6.239060    0.077019
C        2.159418    4.537745    1.382206
H        1.608146    5.086421    2.142835
C        2.449168    3.186267    1.588931
C        4.269104    2.376318   -1.711290
H        4.812422    1.539059   -1.260672
C        3.249106    1.771762   -2.684830
H        2.662498    2.561407   -3.172117
H        2.552836    1.105941   -2.159785
H        3.752366    1.186226   -3.464981
C        5.295657    3.223746   -2.468824
H        4.818136    4.001010   -3.076732
H        5.872827    2.589651   -3.151086
H        5.996874    3.714585   -1.784184
C        1.993032    2.516103    2.876710
H        2.305410    1.466598    2.837212
C        0.464976    2.544962    3.008300
H        0.089557    3.572668    3.085489
H        0.147917    2.000750    3.907208
H       -0.013410    2.076149    2.138708
C        2.660120    3.149933    4.103987
H        3.753540    3.106595    4.035685
H        2.356377    2.626389    5.017970
H        2.374492    4.203253    4.212235
H        0.787995    2.879020   -0.649146
C       -0.190237    2.831999   -1.116546
C       -0.448525    2.043008   -2.243535
C       -1.206142    3.685755   -0.679046
C       -1.674175    2.125708   -2.919420
C       -2.422029    3.805595   -1.323014
C       -2.621308    3.010810   -2.447386
H        0.245054   -0.622373    0.755065
H       -3.184689    4.491652   -0.970343
H       -1.880816    1.523573   -3.798449
F       -3.804519    3.111041   -3.088962
H        0.341281    1.418299   -2.651711
F       -0.984593    4.457659    0.398333
139
Int-1.log
Pd       -0.451961    0.000913    0.227303
P       -2.405100   -1.377310    0.211235
C       -2.293778   -2.623086   -1.170248
H       -3.202639   -3.243697   -1.160064
C       -1.086613   -3.566962   -1.028143
H       -0.159739   -2.976042   -0.976305
H       -1.147983   -4.138368   -0.093594
C       -1.006762   -4.545801   -2.203629
H       -0.127349   -5.189263   -2.080598
H       -1.889240   -5.203715   -2.190867
C       -0.943804   -3.811082   -3.542316
H       -0.916182   -4.527584   -4.372927
H       -0.008031   -3.234043   -3.585452
C       -2.131239   -2.860095   -3.699207
H       -3.060443   -3.446760   -3.760358
H       -2.051731   -2.297486   -4.637627
C       -2.224097   -1.886649   -2.520741
H       -3.095651   -1.230998   -2.653947
H       -1.338525   -1.232961   -2.516964
C       -4.090015   -0.604480   -0.066387
H       -3.880060    0.122820   -0.869576
C       -5.237426   -1.499158   -0.565728
H       -5.479494   -2.256564    0.191408
H       -4.940516   -2.042463   -1.470278
C       -6.492252   -0.671445   -0.868018
H       -6.279625    0.009820   -1.705859
H       -7.301579   -1.333272   -1.200239
C       -6.935874    0.148547    0.344236
H       -7.242814   -0.533787    1.150993
H       -7.813769    0.755998    0.093439
C       -5.797521    1.039189    0.843658
H       -6.106604    1.599126    1.734524
H       -5.563328    1.786558    0.070991
C       -4.544595    0.214593    1.154086
H       -3.731847    0.865935    1.504262
H       -4.775956   -0.468600    1.983792
C       -2.461356   -2.438760    1.742059
H       -1.554615   -3.049083    1.606885
C       -2.221980   -1.640304    3.035658
H       -1.356931   -0.978191    2.903231
H       -3.085229   -0.995772    3.251882
C       -1.993286   -2.584590    4.220116
H       -1.851215   -2.003182    5.139714
H       -1.060964   -3.146162    4.054413
C       -3.153504   -3.568876    4.387544
H       -2.952505   -4.259731    5.215581
H       -4.063297   -3.011307    4.656097
C       -3.408819   -4.349386    3.096099
H       -4.269796   -5.018448    3.217733
H       -2.539617   -4.988702    2.880404
C       -3.641370   -3.406029    1.910210
H       -4.563493   -2.834411    2.088923
H       -3.801851   -3.989410    0.993857
Zn        2.065012    0.143506    0.461103
N        3.640515   -1.001729    0.025912
N        3.118621    1.769717    0.845029
C        4.890413   -0.622590    0.230062
C        5.255665    0.639977    0.742279
H        6.316942    0.790699    0.904220
C        4.439381    1.756091    0.990237
C        6.017936   -1.571856   -0.113545
H        5.878996   -2.539446    0.379098
H        6.985825   -1.159470    0.178342
H        6.031072   -1.765687   -1.192398
C        5.138530    3.025604    1.428793
H        6.191559    2.837845    1.648090
H        4.657355    3.443115    2.319443
H        5.078435    3.790970    0.646524
C        3.347212   -2.278586   -0.549641
C        3.098259   -3.384692    0.286517
C        2.761429   -4.604091   -0.304117
H        2.575417   -5.469185    0.329672
C        2.656622   -4.733438   -1.682617
H        2.402841   -5.693920   -2.125082
C        2.869397   -3.625347   -2.492788
H        2.764720   -3.724252   -3.571639
C        3.210398   -2.386412   -1.948017
C        3.163595   -3.286741    1.804741
H        3.453978   -2.262677    2.063754
C        1.788470   -3.552103    2.434961
H        1.035821   -2.857375    2.044227
H        1.836014   -3.431276    3.524431
H        1.448624   -4.574476    2.225826
C        4.216771   -4.233572    2.394332
H        3.965614   -5.282385    2.195336
H        4.279391   -4.107329    3.481407
H        5.211497   -4.045284    1.974329
C        3.372572   -1.183006   -2.867213
H        3.750560   -0.346600   -2.268548
C        2.011462   -0.762885   -3.439822
H        2.107236    0.141471   -4.053058
H        1.287608   -0.557127   -2.640062
H        1.592132   -1.555588   -4.072822
C        4.382784   -1.436909   -3.991849
H        5.359565   -1.736876   -3.594670
H        4.523202   -0.528689   -4.589298
H        4.042039   -2.227767   -4.670515
C        2.387983    2.995356    0.954657
C        2.324369    3.859619   -0.159445
C        1.515389    4.993456   -0.076810
H        1.451206    5.668879   -0.926878
C        0.787953    5.277374    1.073658
H        0.163218    6.165937    1.120137
C        0.867921    4.422421    2.163463
H        0.294544    4.645441    3.060924
C        1.659359    3.272264    2.126442
C        3.074100    3.554445   -1.451155
H        3.874945    2.843023   -1.224473
C        2.144087    2.873963   -2.462758
H        1.302296    3.528815   -2.722511
H        1.729729    1.941189   -2.061757
H        2.682697    2.631933   -3.387559
C        3.730671    4.794351   -2.067613
H        2.987663    5.507178   -2.443676
H        4.359159    4.503539   -2.916918
H        4.360995    5.320165   -1.340966
C        1.705603    2.359420    3.343412
H        2.376177    1.524626    3.110730
C        0.322653    1.774192    3.658075
H       -0.390959    2.561992    3.928884
H        0.386535    1.073018    4.499713
H       -0.084808    1.236060    2.792539
C        2.282781    3.085522    4.565194
H        3.284060    3.482824    4.361172
H        2.356385    2.401174    5.418396
H        1.645932    3.926138    4.866012
H       -0.254665    1.950672   -0.351163
C       -1.261491    2.242244   -0.726176
C       -1.592645    2.102906   -2.067575
C       -2.152950    2.915042    0.099087
C       -2.789926    2.591189   -2.576647
C       -3.351053    3.422538   -0.386616
C       -3.668739    3.256954   -1.729966
H        0.778354   -0.906068    0.838282
F       -1.889758    3.066422    1.395066
F       -4.196661    4.060825    0.419201
F       -4.815916    3.730536   -2.202932
F       -3.099227    2.434642   -3.861681
F       -0.767426    1.473256   -2.905193
117
Int-1-p-CFmeta1.log
Pd        0.003368    0.235951    0.018157
P       -2.308727    0.462670   -0.087209
P        2.301076    0.606725   -0.037470
C        2.989266    0.339218   -1.752556
C        4.348852    0.939984   -2.148091
C        2.917878   -1.160428   -2.094844
H        2.229160    0.835001   -2.377325
C        4.672672    0.653066   -3.619692
H        5.150779    0.535793   -1.517952
H        4.342899    2.023882   -1.990044
C        3.259052   -1.428229   -3.562341
H        3.614778   -1.725532   -1.458512
H        1.909536   -1.532851   -1.870097
C        4.622892   -0.843172   -3.931554
H        5.658975    1.064614   -3.867883
H        3.943770    1.176635   -4.256490
H        3.235460   -2.507665   -3.756090
H        2.486059   -0.974598   -4.200480
H        4.841134   -1.018693   -4.992165
H        5.406912   -1.359853   -3.357759
C        3.308809   -0.414577    1.158251
C        4.837503   -0.494760    1.008656
C        2.901591   -0.051023    2.599487
H        2.926326   -1.430569    0.976517
C        5.446269   -1.439332    2.052216
H        5.291924    0.499171    1.110895
H        5.098249   -0.858158    0.008845
C        3.534980   -0.994616    3.625277
H        3.215803    0.978610    2.826593
H        1.807058   -0.073385    2.687153
C        5.056190   -1.039933    3.475437
H        6.537856   -1.456341    1.942520
H        5.092933   -2.462833    1.856844
H        3.257910   -0.678858    4.638847
H        3.126552   -2.005225    3.485157
H        5.491287   -1.739027    4.200179
H        5.474958   -0.047731    3.702297
C        2.568920    2.405553    0.400729
C        3.973014    2.926002    0.752342
C        1.904239    3.298575   -0.664428
H        1.956939    2.505308    1.311454
C        3.918382    4.396729    1.185574
H        4.649522    2.826973   -0.106298
H        4.408451    2.333202    1.563718
C        1.860519    4.763124   -0.221963
H        2.464291    3.229219   -1.609440
H        0.889482    2.930990   -0.869518
C        3.257396    5.280221    0.126457
H        4.931486    4.755958    1.405334
H        3.347678    4.471962    2.123334
H        1.409877    5.378700   -1.011026
H        1.206827    4.852802    0.659193
H        3.206335    6.319038    0.475174
H        3.878199    5.282125   -0.782075
C       -3.076732   -0.540761   -1.464360
C       -4.591169   -0.801702   -1.473147
C       -2.587155   -0.041286   -2.834432
H       -2.598466   -1.519634   -1.310359
C       -4.968138   -1.770616   -2.600350
H       -5.146090    0.136942   -1.605011
H       -4.908678   -1.227651   -0.513954
C       -2.979017   -1.011371   -3.952346
H       -3.024690    0.944499   -3.051406
H       -1.497269    0.092387   -2.808634
C       -4.486816   -1.270340   -3.963431
H       -6.054116   -1.925504   -2.610856
H       -4.513613   -2.751461   -2.392406
H       -2.650237   -0.618547   -4.922463
H       -2.447406   -1.964182   -3.803657
H       -4.745741   -1.992062   -4.747967
H       -5.010800   -0.334910   -4.210389
C       -2.646481    2.257999   -0.489789
C       -4.048052    2.722093   -0.920321
C       -2.093860    3.172681    0.619344
H       -1.985026    2.399827   -1.360187
C       -4.017116    4.188252   -1.370697
H       -4.757916    2.618403   -0.090658
H       -4.426943    2.101655   -1.739866
C       -2.072700    4.637014    0.172914
H       -2.720260    3.082346    1.519767
H       -1.084266    2.844101    0.900412
C       -3.457759    5.103539   -0.279855
H       -5.025852    4.510054   -1.658286
H       -3.390259    4.274279   -2.271044
H       -1.702935    5.271805    0.988263
H       -1.359937    4.746601   -0.659038
H       -3.415481    6.139930   -0.636931
H       -4.140596    5.094537    0.582872
C       -3.264062   -0.037593    1.439075
C       -2.393974    0.100900    2.703518
C       -4.638327    0.607268    1.685377
H       -3.423803   -1.118910    1.282581
C       -3.085473   -0.502595    3.929259
H       -2.185209    1.165811    2.887148
H       -1.420482   -0.376434    2.538546
C       -5.333990   -0.018047    2.899396
H       -4.501467    1.680976    1.877250
H       -5.281345    0.525197    0.802701
C       -4.471339    0.104024    4.156455
H       -2.456721   -0.361251    4.817247
H       -3.184502   -1.587934    3.783436
H       -6.309262    0.459757    3.056137
H       -5.531899   -1.080916    2.694398
H       -4.966045   -0.379566    5.007813
H       -4.364293    1.167977    4.415893
C        1.135316   -3.678836    0.080660
C        0.401537   -3.895970   -1.078464
C        0.467441   -3.409534    1.268981
C       -0.982731   -3.864581   -1.069576
C       -0.921328   -3.376333    1.298938
C       -1.629161   -3.610601    0.128117
F        1.157713   -3.199574    2.382636
F       -1.555939   -3.134084    2.441805
F        1.056736   -4.149889   -2.212890
F        2.465184   -3.733983    0.066023
H       -1.547115   -4.041335   -1.977317
F       -2.965344   -3.582486    0.172950
117
Int-1-p-CFmeta2.log
Pd        0.133433   -0.158651   -0.035724
P       -2.119126   -0.724510    0.072835
P        2.463024   -0.277690   -0.029995
C        3.382583    1.164582   -0.781026
C        4.892203    1.321500   -0.528752
C        3.049565    1.246320   -2.283900
H        2.891104    2.028025   -0.305884
C        5.441436    2.588117   -1.196056
H        5.442151    0.449054   -0.904222
H        5.088395    1.376097    0.547433
C        3.624770    2.509142   -2.930826
H        3.459464    0.368650   -2.805099
H        1.960557    1.212499   -2.419690
C        5.131037    2.620789   -2.692367
H        6.523157    2.655321   -1.024999
H        4.990792    3.470281   -0.717280
H        3.404473    2.506397   -4.005610
H        3.125548    3.391624   -2.507614
H        5.522806    3.540899   -3.143215
H        5.643143    1.782432   -3.188575
C        2.926239   -1.807037   -1.005688
C        4.379838   -2.047230   -1.448596
C        2.357184   -3.055830   -0.304606
H        2.333566   -1.672786   -1.924624
C        4.482772   -3.298985   -2.329708
H        5.036478   -2.163929   -0.576924
H        4.756752   -1.186450   -2.010729
C        2.469425   -4.298660   -1.190740
H        2.904805   -3.237303    0.632517
H        1.309169   -2.876175   -0.028795
C        3.914218   -4.536353   -1.633474
H        5.529161   -3.466984   -2.613595
H        3.927550   -3.125026   -3.263620
H        2.083872   -5.175802   -0.655229
H        1.831628   -4.166418   -2.078108
H        3.974062   -5.407863   -2.296981
H        4.528215   -4.768834   -0.750434
C        3.092872   -0.524851    1.711619
C        4.501086   -1.095093    1.953672
C        2.861913    0.762151    2.525044
H        2.378734   -1.267878    2.101278
C        4.768143   -1.291133    3.451226
H        5.266973   -0.429742    1.536563
H        4.612552   -2.058256    1.444316
C        3.149890    0.551647    4.013624
H        3.510834    1.566230    2.146597
H        1.828268    1.102367    2.385389
C        4.559285    0.002649    4.238843
H        5.787088   -1.670558    3.598291
H        4.085867   -2.062075    3.839983
H        3.013552    1.496003    4.554864
H        2.415758   -0.157157    4.424986
H        4.738318   -0.168366    5.307536
H        5.296817    0.750317    3.910299
C       -2.894517   -0.212284    1.694898
C       -4.424414   -0.187791    1.841454
C       -2.233790   -0.954629    2.869216
H       -2.558893    0.833621    1.770337
C       -4.832114    0.407457    3.194944
H       -4.838125   -1.201581    1.757026
H       -4.876665    0.404756    1.036261
C       -2.656148   -0.356680    4.213990
H       -2.518528   -2.017178    2.846334
H       -1.141728   -0.914244    2.759711
C       -4.178848   -0.336024    4.361223
H       -5.924584    0.394600    3.294120
H       -4.526424    1.465185    3.229459
H       -2.200865   -0.924253    5.035028
H       -2.268532    0.670417    4.287310
H       -4.465545    0.124858    5.314388
H       -4.554630   -1.369898    4.384725
C       -2.193246   -2.592964    0.013352
C       -3.482151   -3.347166    0.381254
C       -1.630193   -3.110365   -1.323821
H       -1.445374   -2.851712    0.780711
C       -3.228544   -4.859409    0.429764
H       -4.270110   -3.141270   -0.353259
H       -3.861342   -3.014750    1.353832
C       -1.386889   -4.621183   -1.277259
H       -2.339909   -2.887947   -2.135000
H       -0.698661   -2.580208   -1.563015
C       -2.657854   -5.380085   -0.890796
H       -4.159855   -5.384465    0.676239
H       -2.518774   -5.078745    1.241554
H       -1.012304   -4.970391   -2.247880
H       -0.596818   -4.833352   -0.540535
H       -2.455535   -6.455938   -0.820330
H       -3.409620   -5.251543   -1.683867
C       -3.259044   -0.009538   -1.225097
C       -2.486475    0.317517   -2.517658
C       -4.548254   -0.772809   -1.572036
H       -3.557402    0.956236   -0.781655
C       -3.353058    1.099552   -3.509362
H       -2.148310   -0.619455   -2.985487
H       -1.574425    0.877348   -2.274613
C       -5.419488    0.026843   -2.546951
H       -4.283830   -1.729421   -2.044304
H       -5.121454   -1.015062   -0.670761
C       -4.654359    0.361507   -3.828294
H       -2.784874    1.290605   -4.428104
H       -3.593275    2.083317   -3.080629
H       -6.330293   -0.538545   -2.780928
H       -5.742102    0.960159   -2.061266
H       -5.279309    0.962053   -4.500514
H       -4.422052   -0.572172   -4.362161
C       -1.440450    3.641909   -1.184238
C       -0.159955    3.567580   -0.649481
C       -2.534730    3.571429   -0.331551
C        0.022854    3.422567    0.720102
C       -2.374279    3.422485    1.035705
C       -1.089335    3.346573    1.547717
F       -3.762571    3.653937   -0.853495
F        0.894043    3.652113   -1.450893
F       -1.603472    3.793808   -2.495008
F       -0.904434    3.198508    2.860739
F        1.252291    3.381345    1.222626
H       -3.235628    3.370642    1.691267
117
Int-1-p-CFortho1.log
Pd        0.257031    0.201339   -0.050224
P       -1.957495    0.932438   -0.009076
P        2.579841    0.095740   -0.057017
C        3.261387    0.211074   -1.793556
C        4.730744    0.602818   -2.025786
C        2.889230   -1.066325   -2.569946
H        2.645696    1.018633   -2.220541
C        5.049758    0.702552   -3.522521
H        5.406460   -0.126524   -1.562317
H        4.940551    1.568075   -1.552861
C        3.235111   -0.954885   -4.057203
H        3.422094   -1.931192   -2.144662
H        1.813555   -1.255638   -2.452645
C        4.705666   -0.590125   -4.262732
H        6.109246    0.952653   -3.658321
H        4.472094    1.530858   -3.959436
H        2.996927   -1.896954   -4.566348
H        2.602476   -0.180159   -4.514687
H        4.928356   -0.488812   -5.331914
H        5.339547   -1.405837   -3.883552
C        3.314986   -1.421671    0.752145
C        4.798232   -1.768162    0.536937
C        2.947348   -1.417011    2.249325
H        2.732216   -2.239879    0.298626
C        5.175588   -3.072225    1.250253
H        5.442439   -0.958112    0.901802
H        5.007887   -1.876003   -0.532972
C        3.351312   -2.720001    2.944012
H        3.452597   -0.579602    2.752786
H        1.868189   -1.246075    2.359172
C        4.836096   -3.022980    2.739976
H        6.243733   -3.276044    1.104536
H        4.629287   -3.907081    0.786052
H        3.116047   -2.655392    4.013630
H        2.752460   -3.546882    2.538181
H        5.103298   -3.970820    3.222998
H        5.439151   -2.240064    3.224284
C        3.204328    1.585171    0.887628
C        4.673299    1.674260    1.335492
C        2.774585    2.872006    0.157489
H        2.596147    1.534918    1.804811
C        4.910065    2.927719    2.187923
H        5.343321    1.696933    0.466601
H        4.949705    0.790921    1.920824
C        3.021085    4.114194    1.017075
H        3.338822    2.972515   -0.782235
H        1.713059    2.800321   -0.115675
C        4.482544    4.202880    1.459838
H        5.967678    2.986364    2.473692
H        4.336254    2.837955    3.122476
H        2.733576    5.015857    0.461328
H        2.372075    4.071063    1.905131
H        4.636480    5.078116    2.102877
H        5.120008    4.345368    0.574318
C       -2.841467    0.674934   -1.634994
C       -4.374249    0.777090   -1.697585
C       -2.180036    1.512714   -2.742992
H       -2.593959   -0.373957   -1.860395
C       -4.889091    0.394337   -3.090586
H       -4.704130    1.797110   -1.459054
H       -4.831138    0.113490   -0.953210
C       -2.710493    1.125217   -4.125879
H       -2.380208    2.581157   -2.571263
H       -1.090402    1.381278   -2.700893
C       -4.235072    1.236247   -4.187513
H       -5.980388    0.502196   -3.124155
H       -4.670411   -0.668201   -3.271076
H       -2.248959    1.758979   -4.893509
H       -2.411979    0.089918   -4.346571
H       -4.601245    0.925759   -5.173790
H       -4.526969    2.289611   -4.059416
C       -1.901632    2.778517    0.285672
C       -3.154120    3.650207    0.095263
C       -1.231154    3.084700    1.638101
H       -1.180805    3.086323   -0.489511
C       -2.802908    5.138099    0.222879
H       -3.914716    3.397560    0.844064
H       -3.604795    3.470514   -0.886798
C       -0.891644    4.572004    1.767446
H       -1.906563    2.799469    2.459113
H       -0.324099    2.474941    1.745977
C       -2.128544    5.448168    1.560530
H       -3.709056    5.744862    0.102604
H       -2.124814    5.418691   -0.597095
H       -0.442763    4.769376    2.749314
H       -0.130548    4.831407    1.015332
H       -1.859463    6.510269    1.614478
H       -2.842978    5.261638    2.376270
C       -3.077902    0.119954    1.248395
C       -2.268551   -0.427937    2.439418
C       -4.294075    0.905440    1.766531
H       -3.462876   -0.756048    0.696516
C       -3.137526   -1.286960    3.362912
H       -1.847741    0.413452    3.010466
H       -1.407702   -1.000902    2.071277
C       -5.169776    0.033858    2.673550
H       -3.942527    1.770990    2.345875
H       -4.892103    1.301872    0.939186
C       -4.369264   -0.522944    3.851923
H       -2.541660   -1.640160    4.213560
H       -3.467480   -2.185291    2.819579
H       -6.026648    0.616552    3.034159
H       -5.580300   -0.800722    2.085307
H       -5.000859   -1.172435    4.470092
H       -4.047774    0.310530    4.494247
C       -0.399874   -3.582630    0.441276
C       -0.236142   -3.101792   -0.845956
C       -1.661474   -3.817298    0.973792
C       -1.364976   -2.869290   -1.612794
C       -2.783581   -3.567185    0.192272
C       -2.639283   -3.093366   -1.107005
F       -1.804079   -4.281964    2.211609
F        0.668195   -3.825558    1.203983
F       -3.720361   -2.856917   -1.848557
F       -1.244746   -2.410899   -2.859982
F       -3.998465   -3.788014    0.684167
H        0.751938   -2.902070   -1.241953
117
Int-1-p-CFortho2.log
Pd       -0.169378    0.162498   -0.037087
P        2.075709    0.764091    0.053018
P       -2.500029    0.219802    0.024388
C       -3.116339    0.175337    1.787506
C       -4.531746    0.674545    2.125407
C       -2.856829   -1.220345    2.384519
H       -2.411299    0.859828    2.285807
C       -4.789461    0.625098    3.636452
H       -5.290083    0.070528    1.611919
H       -4.663267    1.704449    1.776816
C       -3.136370   -1.254688    3.889229
H       -3.495123   -1.965507    1.886423
H       -1.818765   -1.515708    2.187322
C       -4.552903   -0.773649    4.206558
H       -5.813224    0.958391    3.847809
H       -4.116670    1.336128    4.139153
H       -2.980076   -2.270672    4.272210
H       -2.410854   -0.607799    4.404531
H       -4.725942   -0.778288    5.289796
H       -5.280654   -1.472320    3.767055
C       -3.395143   -1.109275   -0.936165
C       -4.898580   -1.339311   -0.704078
C       -3.073293   -0.949041   -2.435111
H       -2.880377   -2.024208   -0.604137
C       -5.423126   -2.501292   -1.556235
H       -5.472000   -0.433396   -0.938530
H       -5.084612   -1.563081    0.351861
C       -3.623842   -2.110454   -3.266932
H       -3.507702   -0.011339   -2.812150
H       -1.986226   -0.868298   -2.568055
C       -5.124814   -2.295102   -3.041268
H       -6.501471   -2.620979   -1.392781
H       -4.947527   -3.435212   -1.221477
H       -3.413695   -1.935931   -4.329707
H       -3.099785   -3.034716   -2.987332
H       -5.498400   -3.144230   -3.626780
H       -5.661074   -1.403318   -3.399669
C       -3.010190    1.869838   -0.699340
C       -4.475237    2.139885   -1.083663
C       -2.455929    3.009532    0.177276
H       -2.428935    1.891141   -1.635016
C       -4.621184    3.510380   -1.757565
H       -5.121926    2.102363   -0.197727
H       -4.839754    1.367957   -1.769514
C       -2.612629    4.371012   -0.504252
H       -2.988842    3.030932    1.139858
H       -1.398925    2.815398    0.405172
C       -4.070092    4.638116   -0.883919
H       -5.675634    3.693719   -1.998985
H       -4.077053    3.498197   -2.713902
H       -2.236877    5.164305    0.154753
H       -1.988673    4.393341   -1.410888
H       -4.161840    5.600810   -1.401771
H       -4.673737    4.713696    0.032978
C        2.941974    0.095095    1.568373
C        4.477903    0.103003    1.638178
C        2.319920    0.688196    2.844631
H        2.639193   -0.963546    1.547283
C        4.972228   -0.606377    2.905011
H        4.859595    1.132740    1.630149
H        4.901142   -0.398909    0.759242
C        2.829220   -0.027994    4.098158
H        2.571213    1.756858    2.919297
H        1.225272    0.621583    2.783661
C        4.357171   -0.003712    4.169205
H        6.067354   -0.558814    2.951557
H        4.704050   -1.671029    2.845125
H        2.396408    0.434848    4.993818
H        2.482362   -1.071798    4.081683
H        4.707234   -0.544788    5.056825
H        4.697893    1.037026    4.278749
C        2.113989    2.629412    0.194777
C        3.407201    3.367041    0.580797
C        1.476139    3.275805   -1.049429
H        1.401103    2.786826    1.020677
C        3.133974    4.860148    0.802663
H        4.162048    3.255500   -0.207157
H        3.837572    2.941547    1.493705
C        1.213648    4.768002   -0.829059
H        2.146640    3.155565   -1.913939
H        0.541209    2.755787   -1.297870
C        2.491102    5.506830   -0.425536
H        4.068536    5.374271    1.059601
H        2.462081    4.977767    1.666131
H        0.785538    5.211058   -1.737328
H        0.458591    4.884653   -0.036426
H        2.276712    6.564907   -0.230907
H        3.204177    5.478081   -1.263043
C        3.159342    0.220583   -1.370527
C        2.326263    0.018949   -2.650653
C        4.419018    1.039494   -1.698198
H        3.494711   -0.780597   -1.048830
C        3.150451   -0.646370   -3.757029
H        1.960503    0.994471   -3.004678
H        1.431236   -0.572591   -2.420717
C        5.250049    0.359095   -2.791882
H        4.119426    2.035358   -2.054089
H        5.034036    1.195649   -0.805816
C        4.426894    0.140104   -4.062373
H        2.541728   -0.753693   -4.664103
H        3.429788   -1.662473   -3.437296
H        6.139460    0.962276   -3.012934
H        5.610596   -0.611525   -2.419441
H        5.024878   -0.380083   -4.820618
H        4.155539    1.117281   -4.488743
C        0.218925   -3.466410   -1.262371
C        0.002590   -3.486910    0.109281
C        1.497098   -3.440372   -1.792613
C        1.094099   -3.474446    0.968386
C        2.572455   -3.440518   -0.920466
C        2.386453   -3.455715    0.455570
F       -0.838537   -3.481245   -2.075671
F        3.429847   -3.457041    1.283449
F        0.905703   -3.486794    2.281623
F        3.821282   -3.426411   -1.396625
F       -1.229988   -3.540818    0.602906
H        1.652206   -3.424012   -2.864701
117
Int-1-p-CFpara.log
Pd        0.071308   -0.820907    0.447361
P       -2.016910    0.361396   -0.078047
P        2.118146    0.414969   -0.020563
C        3.551272   -0.627588   -0.634532
C        4.691025    0.049510   -1.418965
C        4.134549   -1.474669    0.514808
H        3.059691   -1.331993   -1.324266
C        5.703842   -0.985477   -1.924718
H        5.209425    0.780161   -0.783137
H        4.299131    0.604206   -2.277009
C        5.142234   -2.504441   -0.002630
H        4.647831   -0.819067    1.231735
H        3.338261   -1.980092    1.066674
C        6.270187   -1.833305   -0.786041
H        6.511329   -0.474539   -2.463960
H        5.207015   -1.644901   -2.651761
H        5.547258   -3.075010    0.841900
H        4.622535   -3.224258   -0.648982
H        6.964561   -2.584856   -1.181058
H        6.852470   -1.189413   -0.109661
C        2.698857    1.202630    1.569126
C        4.073413    1.893738    1.629879
C        1.611723    2.130542    2.139206
H        2.747677    0.329518    2.239654
C        4.401804    2.323297    3.064834
H        4.084950    2.780213    0.984747
H        4.861791    1.230560    1.261754
C        1.946348    2.583234    3.563337
H        1.511232    3.018556    1.494437
H        0.642621    1.615993    2.131430
C        3.323101    3.245213    3.635235
H        5.379830    2.819567    3.087109
H        4.487444    1.428311    3.698723
H        1.170963    3.269507    3.926220
H        1.928580    1.707119    4.227730
H        3.561717    3.518006    4.670317
H        3.306178    4.181535    3.057453
C        1.816283    1.763608   -1.280703
C        2.817312    2.924225   -1.429403
C        1.486891    1.106981   -2.636392
H        0.877979    2.208823   -0.917207
C        2.383043    3.916253   -2.516236
H        3.820089    2.550583   -1.665217
H        2.898735    3.462078   -0.478875
C        1.059568    2.132586   -3.689254
H        2.362580    0.563074   -3.016281
H        0.697484    0.357985   -2.493749
C        2.114837    3.226464   -3.853381
H        3.151410    4.690785   -2.630021
H        1.467269    4.431894   -2.191091
H        0.874443    1.626142   -4.644534
H        0.106441    2.594932   -3.388107
H        1.793827    3.960113   -4.602692
H        3.047217    2.778469   -4.228300
C       -2.876330   -0.778750   -1.283310
C       -4.411815   -0.794848   -1.365903
C       -2.228095   -0.690422   -2.677248
H       -2.592831   -1.765141   -0.892914
C       -4.891638   -1.911042   -2.301478
H       -4.799904    0.167293   -1.724665
H       -4.836798   -0.960753   -0.369352
C       -2.737369   -1.801722   -3.599884
H       -2.439417    0.284885   -3.139924
H       -1.137437   -0.766678   -2.578550
C       -4.263826   -1.796338   -3.691114
H       -5.986109   -1.889764   -2.370979
H       -4.623241   -2.883855   -1.862621
H       -2.291385   -1.692181   -4.596062
H       -2.399798   -2.772913   -3.208005
H       -4.610126   -2.614084   -4.334640
H       -4.596284   -0.859842   -4.163884
C       -2.052679    2.064688   -0.846782
C       -3.336515    2.551712   -1.542358
C       -1.560253    3.129085    0.150645
H       -1.282525    1.979805   -1.631095
C       -3.109945    3.906258   -2.224911
H       -4.149337    2.648402   -0.811604
H       -3.669716    1.826427   -2.290777
C       -1.340375    4.482847   -0.529876
H       -2.306327    3.255253    0.947329
H       -0.638148    2.796723    0.641193
C       -2.608162    4.961409   -1.238552
H       -4.039682    4.239838   -2.701869
H       -2.370032    3.783371   -3.030731
H       -1.010292    5.222603    0.210024
H       -0.528629    4.389304   -1.267086
H       -2.422474    5.910662   -1.755447
H       -3.389441    5.156897   -0.489198
C       -3.089226    0.362849    1.449351
C       -2.273001    0.715967    2.709644
C       -4.397920    1.173240    1.448202
H       -3.355063   -0.703939    1.540164
C       -3.079663    0.439178    3.981122
H       -1.992745    1.779992    2.681251
H       -1.342197    0.139314    2.730640
C       -5.215838    0.881815    2.711867
H       -4.163102    2.246746    1.423640
H       -5.001155    0.964215    0.559376
C       -4.414528    1.186862    3.978769
H       -2.488999    0.716329    4.862954
H       -3.262345   -0.642632    4.051957
H       -6.143714    1.467132    2.696563
H       -5.510354   -0.178096    2.712039
H       -4.999045    0.928809    4.870240
H       -4.223277    2.269373    4.029427
C        0.659861   -2.703907    1.121077
C        0.962600   -3.637570    0.055613
C       -0.751666   -2.524558    1.431636
C       -0.012294   -4.287390   -0.624892
C       -1.712299   -3.353610    0.751945
C       -1.389126   -4.168342   -0.278322
F       -1.069524   -2.248077    2.732626
F       -2.986752   -3.261421    1.173490
F        0.305506   -5.075065   -1.667156
F        2.253071   -3.851672   -0.239589
F        1.534168   -2.749894    2.177681
H       -2.142066   -4.717376   -0.830722
117
Int-1-p.log
Pd       -0.359310    0.791385   -0.188889
P        1.877292    1.430752   -0.016077
P       -2.613387    0.220391   -0.066395
C       -3.289427    0.792168    1.578312
C       -4.807235    0.894252    1.804963
C       -2.609875   -0.004825    2.708613
H       -2.889559    1.816815    1.640286
C       -5.118242    1.468524    3.193047
H       -5.281816   -0.090318    1.706408
H       -5.262015    1.538540    1.044803
C       -2.937908    0.578173    4.085202
H       -2.945307   -1.052467    2.679884
H       -1.523333   -0.015382    2.548051
C       -4.448909    0.662592    4.307069
H       -6.204364    1.502892    3.343924
H       -4.761280    2.508353    3.238210
H       -2.468196   -0.029902    4.868169
H       -2.502090    1.585392    4.162644
H       -4.668689    1.109239    5.284499
H       -4.869752   -0.353996    4.322482
C       -2.902134   -1.621155   -0.186568
C       -4.238256   -2.230701    0.271028
C       -2.530951   -2.103738   -1.601393
H       -2.128891   -2.017742    0.492124
C       -4.210154   -3.760781    0.165275
H       -5.067741   -1.841412   -0.332775
H       -4.447858   -1.950630    1.308746
C       -2.510890   -3.631627   -1.688575
H       -3.263080   -1.719147   -2.327010
H       -1.556267   -1.692896   -1.895071
C       -3.846731   -4.229505   -1.244299
H       -5.182430   -4.169765    0.466727
H       -3.469245   -4.155042    0.877018
H       -2.267090   -3.943411   -2.711337
H       -1.709089   -4.020120   -1.041282
H       -3.808569   -5.324953   -1.283301
H       -4.634306   -3.915695   -1.945633
C       -3.612297    1.038360   -1.414701
C       -5.051953    0.578679   -1.701110
C       -3.540846    2.567193   -1.237434
H       -3.017594    0.802696   -2.311787
C       -5.645485    1.335087   -2.896205
H       -5.690367    0.734446   -0.822196
H       -5.071968   -0.495127   -1.915923
C       -4.146246    3.303881   -2.434869
H       -4.086409    2.861661   -0.328282
H       -2.495437    2.870015   -1.091306
C       -5.582710    2.850095   -2.698965
H       -6.680901    1.011926   -3.060645
H       -5.084356    1.067704   -3.804088
H       -4.111550    4.386664   -2.261925
H       -3.533498    3.106176   -3.326687
H       -5.992289    3.365582   -3.576262
H       -6.214938    3.131246   -1.843352
C        2.453675    1.095811    1.729246
C        3.957105    1.022348    2.041802
C        1.725232    2.020914    2.719655
H        2.050549    0.085130    1.900700
C        4.188471    0.595554    3.496731
H        4.437424    1.995185    1.871080
H        4.450887    0.304402    1.375516
C        1.972478    1.591518    4.168260
H        2.075875    3.056092    2.589952
H        0.648925    2.018454    2.500156
C        3.468588    1.520291    4.479774
H        5.264364    0.572611    3.710127
H        3.817541   -0.431414    3.631242
H        1.471190    2.285632    4.854372
H        1.519713    0.602179    4.330636
H        3.629022    1.178707    5.509655
H        3.901209    2.529766    4.410624
C        2.087130    3.258557   -0.328441
C        3.391412    3.972532    0.063520
C        1.698784    3.593506   -1.780460
H        1.290325    3.675938    0.308685
C        3.270984    5.485893   -0.154708
H        4.229658    3.591903   -0.532900
H        3.635983    3.778133    1.113512
C        1.593524    5.105547   -1.997172
H        2.456872    3.188228   -2.467482
H        0.748411    3.104658   -2.031683
C        2.886110    5.819148   -1.597051
H        4.216000    5.975313    0.111818
H        2.505154    5.887681    0.525617
H        1.348873    5.315948   -3.045694
H        0.761002    5.496698   -1.393760
H        2.779034    6.903633   -1.722186
H        3.697266    5.502239   -2.269540
C        3.068630    0.460230   -1.079202
C        2.409210    0.009775   -2.396403
C        4.454285    1.056216   -1.379619
H        3.223279   -0.453354   -0.477107
C        3.286959   -1.002421   -3.137322
H        2.242595    0.887337   -3.039109
H        1.416876   -0.411876   -2.198021
C        5.341566    0.041715   -2.110278
H        4.332934    1.941641   -2.019787
H        4.951629    1.395390   -0.465097
C        4.686969   -0.446011   -3.404174
H        2.804888   -1.299651   -4.076409
H        3.372663   -1.916252   -2.527844
H        6.320759    0.488603   -2.322666
H        5.525089   -0.817862   -1.447862
H        5.315185   -1.204162   -3.887462
H        4.611383    0.396466   -4.107596
H        0.374717   -1.579266   -0.086671
C        0.914913   -2.532742   -0.020838
C        1.413027   -2.977609    1.192894
C        1.150966   -3.308495   -1.144968
C        2.131017   -4.163457    1.298157
C        1.865102   -4.499129   -1.072439
C        2.356823   -4.923608    0.156591
F        0.687201   -2.926645   -2.337074
F        2.081215   -5.232794   -2.160504
F        3.040007   -6.059107    0.240837
F        2.601812   -4.575296    2.472207
F        1.209369   -2.264251    2.304352
139
Int-2b.log
Zn        1.129866    1.020926    0.373697
N        0.923396    2.951217   -0.060171
C        1.853472    3.837722    0.286058
C        3.016088    3.533734    1.010661
H        3.633796    4.386155    1.270933
C        1.654056    5.307094   -0.034331
H        1.180758    5.450664   -1.008291
H        2.613158    5.829759   -0.022999
H        1.005196    5.776840    0.714059
C       -0.322178    3.448582   -0.566853
C       -0.613781    3.345633   -1.942340
C       -1.823233    3.873837   -2.399293
H       -2.065003    3.820847   -3.456736
C       -2.735927    4.453856   -1.527745
H       -3.671684    4.857945   -1.907357
C       -2.451410    4.511177   -0.170957
H       -3.174537    4.958547    0.506945
C       -1.244459    4.023088    0.333066
C        0.366397    2.699108   -2.915002
H        0.815746    1.837201   -2.404513
C       -0.307922    2.163714   -4.180428
H       -1.148153    1.501853   -3.939518
H        0.412768    1.584290   -4.764181
H       -0.675022    2.976038   -4.820043
C        1.504576    3.654547   -3.300321
H        1.103419    4.571308   -3.751259
H        2.164482    3.177745   -4.034193
H        2.116484    3.934573   -2.437515
C       -0.969705    4.108995    1.831174
H        0.106436    4.001834    1.996086
C       -1.390011    5.451155    2.441839
H       -0.972170    6.298895    1.886626
H       -1.041018    5.517148    3.478492
H       -2.479640    5.569385    2.458802
C       -1.647423    2.951280    2.571228
H       -2.736897    2.990847    2.438025
H       -1.435306    3.000206    3.646858
H       -1.296009    1.982145    2.196502
N        2.924470    1.119661    1.199802
C        3.482140    2.293034    1.478803
C        4.721667    2.345466    2.349163
H        4.643058    1.645374    3.185509
H        4.867665    3.354359    2.740671
H        5.615442    2.068644    1.781154
C        3.607284   -0.082308    1.593668
C        3.121733   -0.836218    2.677742
C        3.762035   -2.035083    2.996297
H        3.399346   -2.627341    3.833595
C        4.841209   -2.492656    2.256490
H        5.312998   -3.440164    2.502635
C        5.321434   -1.728790    1.200524
H        6.175294   -2.088389    0.630750
C        4.735238   -0.509843    0.859095
C        1.952147   -0.374441    3.536639
H        1.500896    0.503680    3.060368
C        0.863386   -1.447091    3.654466
H        0.523461   -1.774498    2.665472
H        0.003006   -1.052318    4.210311
H        1.226010   -2.329928    4.194364
C        2.434438    0.063430    4.926295
H        2.908191   -0.771067    5.457372
H        1.592716    0.415918    5.534458
H        3.167583    0.875654    4.859576
C        5.340759    0.306110   -0.280618
H        4.911301    1.312080   -0.257784
C        6.862653    0.450335   -0.142844
H        7.155397    0.812071    0.849758
H        7.242963    1.155723   -0.890469
H        7.373396   -0.505213   -0.307850
C        4.990785   -0.285768   -1.647802
H        5.385273   -1.304399   -1.748013
H        5.420349    0.322765   -2.452636
H        3.906351   -0.321923   -1.789258
Pd       -0.537857   -0.879693   -0.505837
P       -2.824630   -1.143450   -0.035442
C       -3.163163   -2.973845    0.104499
C       -2.000292   -3.737018    0.770953
C       -4.496823   -3.421183    0.730016
H       -3.169228   -3.277779   -0.956239
C       -2.188313   -5.251192    0.638432
H       -1.944479   -3.470182    1.836228
H       -1.045596   -3.439115    0.323846
C       -4.688213   -4.934760    0.579022
H       -4.498868   -3.174607    1.800724
H       -5.347061   -2.895092    0.284939
C       -3.530714   -5.709712    1.210223
H       -1.361481   -5.769374    1.138669
H       -2.133183   -5.525612   -0.425420
H       -5.641597   -5.233058    1.032233
H       -4.755524   -5.184512   -0.490455
H       -3.664560   -6.787263    1.056435
H       -3.537414   -5.542591    2.297593
C       -3.795183   -0.569243   -1.517441
C       -5.205477   -1.138982   -1.744960
C       -3.780335    0.966954   -1.608015
H       -3.170166   -0.937889   -2.344286
C       -5.784804   -0.638010   -3.073146
H       -5.879944   -0.850827   -0.928051
H       -5.173151   -2.234783   -1.760782
C       -4.380768    1.448385   -2.931541
H       -4.357692    1.400949   -0.778419
H       -2.753654    1.342406   -1.504900
C       -5.787494    0.888976   -3.147369
H       -6.800152   -1.031896   -3.203742
H       -5.181969   -1.038569   -3.901365
H       -4.396216    2.544362   -2.948379
H       -3.729878    1.129122   -3.759508
H       -6.186820    1.221774   -4.113054
H       -6.459547    1.288457   -2.372877
C       -3.481252   -0.263960    1.469432
C       -5.005409   -0.143537    1.647040
C       -2.823657   -0.833525    2.740760
H       -3.090699    0.756039    1.330823
C       -5.348578    0.673234    2.898388
H       -5.460823   -1.137274    1.736589
H       -5.456278    0.334590    0.771240
C       -3.200974   -0.040891    3.995776
H       -3.142694   -1.875302    2.882706
H       -1.733906   -0.851951    2.619826
C       -4.717848    0.070280    4.153844
H       -6.438122    0.736466    3.008140
H       -4.984425    1.703655    2.768675
H       -2.757315   -0.521568    4.876985
H       -2.769458    0.967201    3.936417
H       -4.966836    0.674413    5.034606
H       -5.141845   -0.930264    4.326449
C        1.267728   -1.470227   -1.381765
C        1.575218   -1.325849   -2.727828
C        2.023731   -2.432899   -0.721706
C        2.548082   -2.067224   -3.388302
C        3.011293   -3.199322   -1.330335
C        3.273776   -3.014630   -2.680370
H       -1.015584   -1.845391   -1.621343
H       -0.198808    0.167508    0.863596
F        0.878900   -0.454538   -3.487207
F        2.794016   -1.881824   -4.689614
F        4.229228   -3.724088   -3.284961
F        3.701767   -4.115027   -0.644765
F        1.769578   -2.709269    0.573825
139
Int-2-diFB-H24.log
Pd       -0.658696    0.356764   -0.412186
P       -2.443270   -0.631500    0.791200
C       -2.686981   -2.400589    0.282995
H       -3.567398   -2.768732    0.830783
C       -1.507037   -3.319172    0.640511
H       -0.597327   -2.971255    0.129166
H       -1.297049   -3.289679    1.717218
C       -1.805847   -4.765323    0.230576
H       -0.944695   -5.397787    0.477191
H       -2.656068   -5.139689    0.821270
C       -2.136786   -4.874425   -1.258270
H       -2.384580   -5.911200   -1.518716
H       -1.244763   -4.601293   -1.840433
C       -3.286362   -3.939236   -1.635963
H       -4.210199   -4.274963   -1.140038
H       -3.474915   -3.981220   -2.715507
C       -2.982724   -2.496616   -1.223882
H       -3.818986   -1.845061   -1.507454
H       -2.111923   -2.129762   -1.782788
C       -4.114756    0.140194    0.502591
H       -4.074787    0.370302   -0.572503
C       -5.365793   -0.724634    0.736716
H       -5.470204   -0.960748    1.804838
H       -5.292171   -1.680733    0.206775
C       -6.620570    0.014179    0.253883
H       -6.555334    0.146608   -0.836064
H       -7.507923   -0.602307    0.443551
C       -6.771948    1.383696    0.918619
H       -6.956018    1.244162    1.994543
H       -7.647863    1.905543    0.514745
C       -5.512262    2.231636    0.731645
H       -5.612676    3.185160    1.264820
H       -5.379187    2.475467   -0.332411
C       -4.270482    1.487256    1.228495
H       -3.377596    2.107127    1.087738
H       -4.374680    1.309524    2.308606
C       -2.102406   -0.740966    2.614026
H       -1.224930   -1.405995    2.633439
C       -1.633663    0.583983    3.240181
H       -0.843463    1.031094    2.624023
H       -2.460293    1.305124    3.267432
C       -1.131539    0.352358    4.668944
H       -0.820448    1.306037    5.113437
H       -0.236197   -0.287223    4.637056
C       -2.199942   -0.314112    5.538703
H       -1.808577   -0.503352    6.545647
H       -3.051156    0.373084    5.655080
C       -2.692037   -1.617988    4.907566
H       -3.488902   -2.061569    5.516996
H       -1.867219   -2.346003    4.886728
C       -3.193966   -1.391519    3.477320
H       -4.075962   -0.736146    3.508765
H       -3.522133   -2.344846    3.043636
Zn        1.843268    0.198995   -0.340290
N        3.106143   -1.266644   -0.724411
N        3.202009    1.592988    0.021144
C        4.411451   -1.056615   -0.854911
C        5.044622    0.181339   -0.652207
H        6.117571    0.187268   -0.805659
C        4.493830    1.392211   -0.188584
C        5.306505   -2.219009   -1.228823
H        5.273132   -2.996890   -0.458505
H        6.341182   -1.894178   -1.353477
H        4.965489   -2.683028   -2.160532
C        5.476270    2.499963    0.125743
H        6.460871    2.280882   -0.292298
H        5.580290    2.605518    1.212777
H        5.130350    3.464174   -0.254696
C        2.597112   -2.603401   -0.803270
C        2.535527   -3.385161    0.368461
C        2.015851   -4.677606    0.280398
H        1.966499   -5.295497    1.175342
C        1.559941   -5.189065   -0.927789
H        1.162375   -6.200087   -0.979746
C        1.605616   -4.398191   -2.068235
H        1.236402   -4.797700   -3.010825
C        2.118084   -3.100076   -2.030159
C        3.001506   -2.860463    1.721364
H        3.443992   -1.869878    1.568618
C        1.815647   -2.690762    2.681350
H        1.068131   -2.007281    2.261959
H        2.151994   -2.283505    3.643217
H        1.323589   -3.652668    2.874890
C        4.077512   -3.756204    2.347789
H        3.686263   -4.754716    2.576180
H        4.438365   -3.319628    3.286261
H        4.937681   -3.881088    1.680235
C        2.120436   -2.256985   -3.296828
H        2.676936   -1.336829   -3.087063
C        0.688741   -1.858034   -3.677230
H        0.685071   -1.220874   -4.569540
H        0.196361   -1.302198   -2.871407
H        0.078713   -2.744639   -3.894827
C        2.819703   -2.963403   -4.464403
H        3.842401   -3.261641   -4.204735
H        2.870554   -2.297543   -5.333306
H        2.278043   -3.865302   -4.773321
C        2.735559    2.840558    0.549124
C        2.254768    3.832976   -0.327647
C        1.713263    4.995588    0.225105
H        1.341769    5.775331   -0.436482
C        1.642007    5.177015    1.599681
H        1.212774    6.088179    2.008987
C        2.134759    4.194721    2.449746
H        2.087028    4.347310    3.525848
C        2.694337    3.020092    1.946006
C        2.349087    3.698323   -1.842602
H        2.672919    2.676422   -2.069362
C        1.001153    3.921858   -2.536958
H        0.640420    4.948389   -2.396764
H        0.235286    3.238188   -2.159540
H        1.102557    3.755116   -3.615952
C        3.400068    4.661255   -2.414360
H        3.124983    5.703759   -2.212203
H        3.477630    4.539892   -3.501044
H        4.393702    4.489921   -1.985729
C        3.226071    1.960624    2.903632
H        3.839629    1.258860    2.328612
C        2.076671    1.154922    3.519499
H        1.407671    1.807901    4.094145
H        2.460736    0.381592    4.197143
H        1.477503    0.662072    2.744037
C        4.118818    2.555367    3.998678
H        4.925683    3.163362    3.573201
H        4.572006    1.754291    4.593841
H        3.550317    3.191514    4.686989
H        0.519477    0.974139   -1.368069
C       -1.900424    1.457347   -1.639892
C       -2.433463    1.012285   -2.843373
C       -2.269515    2.768943   -1.296545
C       -3.294139    1.737358   -3.659534
C       -3.126017    3.554823   -2.069785
C       -3.628251    3.012742   -3.240385
H        0.423223   -0.429829    0.609032
F       -2.112191   -0.233791   -3.292261
H       -3.395572    4.566176   -1.780177
H       -3.678006    1.325149   -4.586911
H       -1.862713    3.208901   -0.386463
F       -4.465558    3.749766   -4.008006
139
Int-2-diFB-H26.log
Pd        0.661834   -0.339338   -0.568057
P        2.550115    0.359134    0.676335
C        2.888054    2.167087    0.425054
H        3.810726    2.395909    0.979264
C        1.785626    3.089733    0.969468
H        0.836805    2.878269    0.454708
H        1.613964    2.910004    2.038406
C        2.163796    4.560803    0.765072
H        1.355757    5.199354    1.141781
H        3.057731    4.790638    1.365052
C        2.446411    4.873307   -0.704915
H        2.753227    5.920658   -0.819660
H        1.517334    4.745868   -1.278982
C        3.515899    3.938137   -1.270942
H        4.478172    4.138466   -0.774872
H        3.666046    4.131464   -2.340012
C        3.132583    2.470772   -1.063445
H        3.912512    1.820471   -1.479230
H        2.218924    2.244895   -1.629016
C        4.154790   -0.454362    0.189719
H        4.058691   -0.506472   -0.904968
C        5.467746    0.288662    0.493359
H        5.631397    0.344321    1.578370
H        5.436053    1.319866    0.124343
C        6.650650   -0.435581   -0.162395
H        6.531624   -0.388367   -1.254931
H        7.583529    0.090356    0.075795
C        6.739041   -1.900240    0.270831
H        6.975142   -1.944858    1.344712
H        7.562771   -2.400435   -0.253007
C        5.419814   -2.632546    0.017555
H        5.478196   -3.663195    0.388595
H        5.227900   -2.695217   -1.063712
C        4.250294   -1.906814    0.688084
H        3.314601   -2.446292    0.505690
H        4.416072   -1.906158    1.775397
C        2.290531    0.204202    2.508466
H        1.466505    0.915183    2.676849
C        1.752843   -1.170603    2.943112
H        0.903962   -1.460146    2.311125
H        2.522134   -1.940495    2.805254
C        1.338343   -1.140454    4.417710
H        0.977608   -2.130957    4.722083
H        0.493427   -0.445767    4.541030
C        2.492671   -0.695810    5.318612
H        2.164695   -0.649164    6.364219
H        3.296588   -1.445456    5.273054
C        3.046400    0.659803    4.875762
H        3.900727    0.947850    5.500599
H        2.275439    1.431850    5.018389
C        3.463697    0.636253    3.401376
H        4.296217   -0.070895    3.279349
H        3.839821    1.624144    3.105510
Zn       -1.824640   -0.050284   -0.347748
N       -2.984255    1.540615   -0.487083
N       -3.269514   -1.375931   -0.082078
C       -4.304624    1.438666   -0.597896
C       -5.019384    0.231279   -0.531987
H       -6.092996    0.317404   -0.652985
C       -4.547254   -1.061246   -0.229110
C       -5.123796    2.697334   -0.790709
H       -5.009642    3.369143    0.066681
H       -6.182744    2.461878   -0.912425
H       -4.779777    3.249638   -1.671783
C       -5.600500   -2.127794   -0.019121
H       -6.580287   -1.782286   -0.354897
H       -5.669719   -2.378398    1.046490
H       -5.344961   -3.051020   -0.545424
C       -2.387050    2.840321   -0.407991
C       -2.231714    3.447924    0.854536
C       -1.636504    4.708940    0.918631
H       -1.515824    5.193893    1.885846
C       -1.194863    5.355171   -0.228552
H       -0.736992    6.339434   -0.161253
C       -1.331551    4.732269   -1.462178
H       -0.972442    5.235754   -2.357689
C       -1.923020    3.472921   -1.576874
C       -2.678684    2.770262    2.144325
H       -3.170274    1.827107    1.881029
C       -1.472666    2.429152    3.030412
H       -0.770929    1.774508    2.500395
H       -1.797083    1.915690    3.944165
H       -0.930431    3.336218    3.326876
C       -3.693289    3.620583    2.919000
H       -3.251450    4.566783    3.253507
H       -4.040609    3.083748    3.809374
H       -4.569500    3.861051    2.306197
C       -2.024519    2.812708   -2.943956
H       -2.637601    1.911011   -2.836733
C       -0.636652    2.376137   -3.430298
H       -0.704347    1.865383   -4.398172
H       -0.159588    1.686923   -2.724708
H        0.026638    3.242518   -3.552902
C       -2.706998    3.715243   -3.978745
H       -3.696732    4.044941   -3.641074
H       -2.833212    3.176754   -4.924828
H       -2.111128    4.611439   -4.188534
C       -2.894658   -2.704507    0.306738
C       -2.523862   -3.643311   -0.674663
C       -2.076588   -4.897188   -0.253451
H       -1.783810   -5.634395   -0.997947
C       -1.993627   -5.219404    1.093655
H       -1.635455   -6.198989    1.399981
C       -2.377882   -4.286764    2.048882
H       -2.319583   -4.547958    3.103359
C       -2.839150   -3.023623    1.678019
C       -2.628741   -3.351255   -2.166099
H       -2.906843   -2.297913   -2.284223
C       -1.295783   -3.563580   -2.892383
H       -0.978467   -4.612794   -2.851372
H       -0.502366   -2.954276   -2.451954
H       -1.392673   -3.287406   -3.949286
C       -3.727398   -4.201915   -2.819701
H       -3.496459   -5.270931   -2.735766
H       -3.813308   -3.960913   -3.885691
H       -4.707100   -4.036263   -2.357554
C       -3.248192   -2.020455    2.749634
H       -3.810123   -1.213861    2.266371
C       -2.012970   -1.386406    3.399136
H       -1.395296   -2.150782    3.886998
H       -2.304738   -0.649232    4.158373
H       -1.387801   -0.879692    2.653483
C       -4.162583   -2.637424    3.814110
H       -5.033302   -3.126228    3.361741
H       -4.523919   -1.861257    4.498542
H       -3.637077   -3.386242    4.418035
H       -0.602051   -0.749161   -1.525495
C        1.782508   -1.310012   -2.011461
C        2.303464   -0.741083   -3.167311
C        2.088092   -2.662271   -1.900755
C        3.076861   -1.399612   -4.115666
C        2.849497   -3.399234   -2.798083
C        3.353309   -2.748975   -3.920684
H       -0.310939    0.364936    0.594781
F        1.607412   -3.340830   -0.818041
F        2.053109    0.577519   -3.410717
H        3.030976   -4.453662   -2.612239
H        3.952559   -3.293800   -4.644864
H        3.439389   -0.857529   -4.983936
139
Int-2-diFB-H35.log
Pd       -0.642140    0.301471   -0.418518
P       -2.422282   -0.522404    0.902108
C       -2.712423   -2.325960    0.567544
H       -3.587847   -2.623766    1.163713
C       -1.541500   -3.232369    0.981556
H       -0.639483   -2.952801    0.417080
H       -1.302097   -3.104911    2.044779
C       -1.877478   -4.704770    0.719144
H       -1.017896   -5.327750    0.994956
H       -2.711400   -5.005992    1.371370
C       -2.262171   -4.950469   -0.740687
H       -2.545451   -6.000227   -0.887939
H       -1.383852   -4.763230   -1.374690
C       -3.398127   -4.024727   -1.177942
H       -4.315882   -4.279724   -0.626538
H       -3.620585   -4.168296   -2.242283
C       -3.043437   -2.558785   -0.916827
H       -3.861636   -1.908925   -1.251429
H       -2.162805   -2.285737   -1.516397
C       -4.078162    0.257748    0.558514
H       -4.054165    0.360263   -0.536446
C       -5.348547   -0.536321    0.909492
H       -5.442635   -0.643922    1.998753
H       -5.311260   -1.549480    0.493197
C       -6.589487    0.179873    0.360777
H       -6.539505    0.182023   -0.737999
H       -7.491080   -0.382170    0.633993
C       -6.688053    1.621951    0.862407
H       -6.856087    1.615258    1.949923
H       -7.555782    2.119896    0.413300
C       -5.407989    2.402595    0.557709
H       -5.470852    3.416544    0.970806
H       -5.287763    2.510618   -0.530172
C       -4.180055    1.684840    1.123405
H       -3.271961    2.255765    0.897217
H       -4.270778    1.639464    2.218431
C       -2.055075   -0.464474    2.722137
H       -1.197092   -1.150901    2.798193
C       -1.540435    0.902406    3.206671
H       -0.739597    1.257779    2.546014
H       -2.343659    1.648560    3.160180
C       -1.037327    0.804713    4.650509
H       -0.693914    1.789518    4.991175
H       -0.162579    0.137546    4.683010
C       -2.118902    0.265215    5.588968
H       -1.726695    0.171370    6.608892
H       -2.949882    0.984666    5.635314
C       -2.650373   -1.083059    5.099059
H       -3.455212   -1.438790    5.753896
H       -1.845956   -1.831966    5.150873
C       -3.156152   -0.990756    3.655451
H       -4.017855   -0.309213    3.624620
H       -3.516327   -1.973242    3.323981
Zn        1.856016    0.140553   -0.365859
N        3.053566   -1.379578   -0.756554
N        3.266135    1.503551   -0.123523
C        4.355246   -1.212886   -0.960910
C        5.030849    0.013644   -0.839047
H        6.093784   -0.016945   -1.048617
C        4.538442    1.256526   -0.394620
C        5.199146   -2.414225   -1.330779
H        5.197505   -3.151349   -0.520485
H        6.230908   -2.122016   -1.534926
H        4.790584   -2.915953   -2.214379
C        5.561833    2.351335   -0.185288
H        6.534198    2.063453   -0.589658
H        5.678696    2.554066    0.886173
H        5.242741    3.287293   -0.651696
C        2.502804   -2.701312   -0.758673
C        2.491915   -3.442776    0.440592
C        1.935223   -4.722652    0.428413
H        1.924639   -5.309127    1.345463
C        1.394622   -5.261406   -0.731949
H        0.970229   -6.262781   -0.725263
C        1.388301   -4.508437   -1.898701
H        0.951667   -4.928108   -2.803152
C        1.932056   -3.222997   -1.935276
C        3.045254   -2.883817    1.745764
H        3.515261   -1.917871    1.530630
C        1.913696   -2.630648    2.752016
H        1.172554   -1.934939    2.341120
H        2.310630   -2.200750    3.680198
H        1.396273   -3.564831    3.006009
C        4.117104   -3.794332    2.357496
H        3.700940   -4.765410    2.650860
H        4.542067   -3.332114    3.255926
H        4.936368   -3.982646    1.654276
C        1.869926   -2.420606   -3.226961
H        2.433192   -1.493456   -3.074740
C        0.420010   -2.033610   -3.548765
H        0.372480   -1.418779   -4.455540
H       -0.020891   -1.455176   -2.727836
H       -0.198283   -2.926374   -3.711713
C        2.510484   -3.164613   -4.404761
H        3.548182   -3.445316   -4.189617
H        2.509001   -2.531648   -5.299350
H        1.961310   -4.081706   -4.648974
C        2.863815    2.780846    0.387598
C        2.393692    3.772403   -0.495547
C        1.903343    4.962052    0.047277
H        1.536101    5.738935   -0.620231
C        1.876380    5.173526    1.419037
H        1.485695    6.105143    1.820634
C        2.364124    4.194017    2.274998
H        2.353439    4.369550    3.348768
C        2.870663    2.991630    1.780782
C        2.437043    3.606920   -2.009480
H        2.798045    2.595608   -2.227911
C        1.051070    3.752512   -2.647917
H        0.638048    4.756003   -2.486592
H        0.343207    3.025270   -2.240144
H        1.114362    3.591914   -3.730832
C        3.416902    4.603865   -2.645191
H        3.089854    5.637086   -2.476617
H        3.473618    4.444483   -3.728177
H        4.428973    4.505707   -2.236564
C        3.401053    1.940263    2.747701
H        3.938488    1.183222    2.166413
C        2.250080    1.228300    3.467533
H        1.658810    1.940890    4.056308
H        2.632911    0.459416    4.150929
H        1.574423    0.743757    2.752140
C        4.391272    2.528121    3.759937
H        5.206630    3.064188    3.260458
H        4.830527    1.729388    4.368630
H        3.902461    3.230735    4.444850
H        0.521071    0.811049   -1.457790
C       -1.902630    1.172757   -1.788985
C       -2.469783    0.482713   -2.872422
C       -2.241598    2.529078   -1.642775
C       -3.343965    1.131391   -3.732380
C       -3.119688    3.130189   -2.530829
C       -3.705434    2.461677   -3.594429
H        0.470726   -0.331112    0.695445
H       -2.244042   -0.562354   -3.069504
H       -4.389519    2.949633   -4.279098
H       -1.822400    3.138947   -0.845130
F       -3.878856    0.434174   -4.762611
F       -3.429698    4.436736   -2.356504
139
Int-2-diFB-H46.log
Pd       -0.661896    0.290482   -0.456594
P       -2.440526   -0.576731    0.836106
C       -2.716672   -2.374822    0.462617
H       -3.594318   -2.690547    1.046097
C       -1.544364   -3.284022    0.865271
H       -0.639522   -2.987966    0.313942
H       -1.313840   -3.178211    1.932792
C       -1.871633   -4.751852    0.568656
H       -1.011987   -5.377397    0.838147
H       -2.709782   -5.070452    1.207062
C       -2.243079   -4.967491   -0.899324
H       -2.519682   -6.015183   -1.072019
H       -1.360498   -4.761782   -1.521629
C       -3.380415   -4.038131   -1.325397
H       -4.301156   -4.310236   -0.787328
H       -3.593563   -4.160222   -2.394512
C       -3.036150   -2.576363   -1.028920
H       -3.856288   -1.923625   -1.353599
H       -2.153330   -2.283708   -1.615981
C       -4.103274    0.194338    0.502828
H       -4.077577    0.319428   -0.589741
C       -5.365639   -0.620805    0.834035
H       -5.459677   -0.754108    1.920444
H       -5.318349   -1.623877    0.394786
C       -6.613564    0.094736    0.300425
H       -6.561942    0.123779   -0.797957
H       -7.509388   -0.483537    0.558592
C       -6.728813    1.523328    0.835741
H       -6.896992    1.488793    1.922708
H       -7.602252    2.021529    0.397925
C       -5.457119    2.324694    0.550962
H       -5.530740    3.326789    0.990739
H       -5.338590    2.462378   -0.533898
C       -4.220266    1.607912    1.099122
H       -3.318879    2.195301    0.891343
H       -4.314546    1.533919    2.192459
C       -2.079010   -0.551305    2.657491
H       -1.217142   -1.233945    2.723241
C       -1.574095    0.810380    3.166629
H       -0.775662    1.183921    2.513381
H       -2.381642    1.552146    3.130755
C       -1.073227    0.689968    4.609439
H       -0.736998    1.670792    4.968140
H       -0.194136    0.027947    4.632211
C       -2.153044    0.126819    5.536014
H       -1.762489    0.017374    6.555067
H       -2.988822    0.839898    5.593151
C       -2.674802   -1.216055    5.021302
H       -3.478367   -1.588818    5.668262
H       -1.865391   -1.960365    5.061229
C       -3.178617   -1.101497    3.578526
H       -4.044723   -0.425208    3.558145
H       -3.531521   -2.080431    3.228787
Zn        1.839329    0.151778   -0.381421
N        3.045756   -1.360203   -0.783260
N        3.244586    1.510896   -0.092289
C        4.349003   -1.185087   -0.974861
C        5.018373    0.041094   -0.828670
H        6.082612    0.018692   -1.032627
C        4.518734    1.273575   -0.361940
C        5.200636   -2.376899   -1.358115
H        5.193441   -3.128887   -0.561634
H        6.233377   -2.077462   -1.546235
H        4.803196   -2.863756   -2.255040
C        5.539943    2.364786   -0.123068
H        6.507551    2.097228   -0.552233
H        5.671860    2.523026    0.954198
H        5.210927    3.318050   -0.544980
C        2.503686   -2.684965   -0.811741
C        2.484038   -3.445315    0.375475
C        1.938169   -4.729358    0.336365
H        1.921221   -5.330196    1.243982
C        1.416652   -5.254367   -0.838907
H        1.000603   -6.259172   -0.853088
C        1.419326   -4.483623   -1.994060
H        0.998436   -4.893160   -2.910561
C        1.953434   -3.193757   -2.003724
C        3.018463   -2.902972    1.695449
H        3.483564   -1.930348    1.500791
C        1.874039   -2.673952    2.692749
H        1.133454   -1.975741    2.285172
H        2.257503   -2.257277    3.632504
H        1.359517   -3.615396    2.924936
C        4.090463   -3.815067    2.304549
H        3.678637   -4.793728    2.578220
H        4.502095   -3.363781    3.214661
H        4.918729   -3.986041    1.607455
C        1.904401   -2.372162   -3.283796
H        2.467714   -1.448459   -3.112269
C        0.458073   -1.977126   -3.611429
H        0.419840   -1.349294   -4.509919
H        0.012406   -1.409613   -2.785486
H       -0.160404   -2.866685   -3.791408
C        2.553553   -3.098711   -4.467682
H        3.587955   -3.387158   -4.247163
H        2.563536   -2.450524   -5.351293
H        2.003498   -4.009374   -4.733172
C        2.843940    2.778065    0.446609
C        2.365342    3.783920   -0.414525
C        1.898791    4.971620    0.152338
H        1.524028    5.759301   -0.497773
C        1.899315    5.164925    1.526583
H        1.525284    6.094802    1.947492
C        2.386418    4.167046    2.361371
H        2.391321    4.326702    3.437564
C        2.870795    2.966083    1.842629
C        2.369550    3.631562   -1.930218
H        2.688295    2.609750   -2.164867
C        0.974649    3.831973   -2.533421
H        0.615240    4.857097   -2.381375
H        0.247655    3.150461   -2.084234
H        0.998961    3.645505   -3.613811
C        3.371567    4.595850   -2.580963
H        3.096698    5.638995   -2.382526
H        3.385973    4.454993   -3.668020
H        4.391001    4.444079   -2.208470
C        3.391472    1.888501    2.785662
H        3.933938    1.146485    2.189737
C        2.229836    1.159447    3.470885
H        1.634017    1.857116    4.072691
H        2.601626    0.369111    4.135766
H        1.560308    0.699393    2.733706
C        4.371304    2.443332    3.825927
H        5.191376    2.995164    3.351920
H        4.804673    1.625119    4.412589
H        3.875996    3.123048    4.528983
H        0.512442    0.836217   -1.462961
C       -1.925548    1.152039   -1.842947
C       -2.451453    0.504413   -2.971821
C       -2.333423    2.474180   -1.702368
C       -3.330490    1.117549   -3.867888
C       -3.202367    3.145750   -2.553047
C       -3.691458    2.432786   -3.633932
H        0.434346   -0.355650    0.650134
H       -3.479786    4.180593   -2.380761
H       -3.724802    0.593176   -4.733289
F       -4.544558    3.049327   -4.485590
H       -2.169571   -0.528034   -3.171519
F       -1.864367    3.198677   -0.645813
139
Int-2.log
Pd       -0.596967    0.144543   -0.259225
P       -2.064269   -1.222928    1.000659
C       -2.067168   -2.968203    0.370445
H       -2.821635   -3.512442    0.957975
C       -0.728430   -3.701421    0.552204
H        0.061671   -3.176623   -0.004940
H       -0.423326   -3.708100    1.606330
C       -0.834739   -5.146855    0.053532
H        0.134835   -5.644535    0.174267
H       -1.554069   -5.693587    0.682319
C       -1.286844   -5.210394   -1.405915
H       -1.393937   -6.254298   -1.726351
H       -0.508677   -4.758729   -2.037948
C       -2.599163   -4.452334   -1.609973
H       -3.407886   -4.965630   -1.067459
H       -2.880943   -4.452677   -2.669729
C       -2.487886   -3.010113   -1.109111
H       -3.440258   -2.488596   -1.267377
H       -1.742033   -2.469774   -1.707482
C       -3.855875   -0.720932    0.901670
H       -3.952762   -0.440445   -0.157848
C       -4.927479   -1.789227    1.182279
H       -4.897858   -2.087904    2.239022
H       -4.750761   -2.694954    0.591497
C       -6.321402   -1.242853    0.846483
H       -6.376056   -1.054885   -0.236009
H       -7.079172   -2.003384    1.071220
C       -6.628506    0.053675    1.598532
H       -6.693569   -0.160363    2.675851
H       -7.607634    0.443472    1.295653
C       -5.539447    1.102056    1.362877
H       -5.741464    2.004426    1.952028
H       -5.542560    1.408627    0.305919
C       -4.157697    0.547065    1.718861
H       -3.387993    1.310715    1.561740
H       -4.146795    0.297549    2.789819
C       -1.542019   -1.383145    2.774022
H       -0.572555   -1.896347    2.674758
C       -1.237205   -0.037099    3.454616
H       -0.585299    0.570823    2.814802
H       -2.162094    0.536276    3.593818
C       -0.584621   -0.266583    4.821603
H       -0.391656    0.698120    5.307123
H        0.394471   -0.748635    4.677683
C       -1.454884   -1.148105    5.720196
H       -0.953592   -1.327552    6.678987
H       -2.391722   -0.618498    5.948243
C       -1.784061   -2.476983    5.037524
H       -2.444849   -3.080536    5.671622
H       -0.858417   -3.056522    4.903121
C       -2.437099   -2.253681    3.669255
H       -3.405088   -1.753849    3.814907
H       -2.646746   -3.220994    3.194685
Zn        1.907286    0.408837   -0.403629
N        3.322461   -0.811805   -1.019707
N        3.062827    1.963142   -0.021500
C        4.559736   -0.383973   -1.252657
C        5.012699    0.921582   -1.001694
H        6.048176    1.112846   -1.258151
C        4.338846    1.988973   -0.375812
C        5.577639   -1.355760   -1.810355
H        5.748445   -2.181143   -1.110912
H        6.529974   -0.858714   -2.003936
H        5.214332   -1.802154   -2.742196
C        5.166367    3.216758   -0.064010
H        6.138608    3.170683   -0.558503
H        5.331794    3.291183    1.017640
H        4.651412    4.131493   -0.368998
C        3.022572   -2.204753   -1.171947
C        3.209394   -3.070981   -0.075569
C        2.900221   -4.422862   -0.234640
H        3.044647   -5.105800    0.600678
C        2.411876   -4.912259   -1.439173
H        2.181632   -5.969618   -1.548005
C        2.209503   -4.041608   -2.501863
H        1.815069   -4.426497   -3.440263
C        2.505140   -2.681668   -2.391152
C        3.719794   -2.577634    1.273049
H        3.981131   -1.518382    1.172312
C        2.623751   -2.681512    2.342840
H        1.738540   -2.102172    2.054556
H        2.984789   -2.298854    3.305651
H        2.311952   -3.723770    2.488342
C        4.982327   -3.324418    1.721014
H        4.780816   -4.388455    1.892447
H        5.361219   -2.903983    2.659677
H        5.779782   -3.253476    0.972617
C        2.237554   -1.757441   -3.570004
H        2.661641   -0.775879   -3.331130
C        0.727793   -1.574898   -3.773278
H        0.524915   -0.879290   -4.596117
H        0.246524   -1.175399   -2.873221
H        0.245447   -2.531077   -4.015053
C        2.906980   -2.247407   -4.859502
H        3.985897   -2.390918   -4.727322
H        2.757648   -1.517991   -5.663530
H        2.483058   -3.200142   -5.198069
C        2.484669    3.070848    0.683720
C        1.783273    4.064954   -0.024620
C        1.145205    5.069975    0.705347
H        0.594752    5.844397    0.175505
C        1.195853    5.098552    2.091696
H        0.684989    5.885505    2.640476
C        1.910997    4.122429    2.774182
H        1.958148    4.157479    3.860454
C        2.570791    3.101593    2.089782
C        1.730316    4.102753   -1.546771
H        2.227580    3.202091   -1.924584
C        0.291675    4.095783   -2.076464
H       -0.258955    4.988729   -1.756341
H       -0.255028    3.217559   -1.722555
H        0.291862    4.080655   -3.173097
C        2.486739    5.321287   -2.095378
H        2.019674    6.255431   -1.760756
H        2.475597    5.315975   -3.191472
H        3.532776    5.338062   -1.769385
C        3.345927    2.044197    2.866493
H        3.990094    1.506333    2.162444
C        2.392806    1.015589    3.485174
H        1.703874    1.498788    4.189158
H        2.950403    0.243276    4.030549
H        1.787953    0.520122    2.715404
C        4.255193    2.652975    3.940026
H        4.919283    3.416356    3.518320
H        4.876766    1.873653    4.395728
H        3.677695    3.122137    4.744909
H        0.392653    1.023880   -1.218717
C       -2.109179    1.134260   -1.286353
C       -2.681661    0.702574   -2.474031
C       -2.610854    2.339305   -0.812088
C       -3.694934    1.384656   -3.141073
C       -3.620212    3.063243   -1.436931
C       -4.171063    2.577680   -2.615452
H        0.662706   -0.552822    0.563175
F       -2.111903    2.873853    0.324755
F       -4.065362    4.214542   -0.924305
F       -5.141390    3.251090   -3.236588
F       -4.212059    0.911669   -4.279205
F       -2.264860   -0.446237   -3.050637
117
Int-2-p-CFmeta1.log
Pd        0.277902   -0.832237    0.139930
P        1.248056    1.298678    0.068737
P       -2.174701   -0.603170   -0.035259
C       -2.957405   -1.138266    1.579428
C       -4.497029   -1.119718    1.674755
C       -2.424582   -2.493453    2.083098
H       -2.582083   -0.371769    2.279026
C       -4.961110   -1.396227    3.109747
H       -4.920360   -1.883559    1.011430
H       -4.911549   -0.162289    1.348815
C       -2.900360   -2.776776    3.510531
H       -2.776201   -3.292538    1.414752
H       -1.335090   -2.529990    2.025326
C       -4.423279   -2.729269    3.628288
H       -6.057448   -1.380251    3.149260
H       -4.610456   -0.583395    3.764076
H       -2.521402   -3.754474    3.831176
H       -2.460901   -2.032128    4.191834
H       -4.736931   -2.889263    4.667201
H       -4.858398   -3.547932    3.036347
C       -2.508160   -1.853377   -1.367103
C       -3.903806   -2.484254   -1.502945
C       -1.970456   -1.327692   -2.713301
H       -1.821638   -2.651880   -1.050551
C       -3.903652   -3.560203   -2.596282
H       -4.669402   -1.734151   -1.737978
H       -4.193130   -2.948962   -0.554387
C       -2.006008   -2.417571   -3.788150
H       -2.558585   -0.464246   -3.061002
H       -0.936073   -0.980317   -2.582735
C       -3.407533   -3.011232   -3.934132
H       -4.913390   -3.976085   -2.701881
H       -3.250315   -4.386999   -2.283293
H       -1.660570   -2.005766   -4.744568
H       -1.299792   -3.211757   -3.509251
H       -3.408455   -3.802703   -4.693330
H       -4.099964   -2.232160   -4.288547
C       -3.039445    0.997607   -0.488339
C       -4.394099    0.899281   -1.218436
C       -3.143540    1.943239    0.726841
H       -2.343895    1.462213   -1.202694
C       -4.936542    2.285854   -1.583939
H       -5.132711    0.378565   -0.597017
H       -4.286326    0.308822   -2.132690
C       -3.701231    3.317154    0.343770
H       -3.804910    1.506249    1.484722
H       -2.166571    2.056564    1.211613
C       -5.052694    3.192535   -0.359214
H       -5.910633    2.178269   -2.076270
H       -4.265142    2.755306   -2.318882
H       -3.788238    3.941839    1.241389
H       -2.995910    3.827107   -0.327963
H       -5.425071    4.182395   -0.649011
H       -5.789492    2.769184    0.339429
C        1.600471    1.743684    1.844499
C        2.706282    2.761102    2.175793
C        0.290755    2.053271    2.593438
H        1.949855    0.784511    2.239338
C        2.905659    2.866291    3.692983
H        2.472525    3.755600    1.774310
H        3.651327    2.444182    1.720987
C        0.524518    2.174840    4.101836
H       -0.151377    2.991186    2.224080
H       -0.437128    1.254462    2.399661
C        1.604014    3.210277    4.416523
H        3.676044    3.616645    3.908430
H        3.284295    1.905724    4.071035
H       -0.416987    2.434957    4.601203
H        0.833700    1.195812    4.494524
H        1.773941    3.267191    5.498265
H        1.260147    4.205834    4.097313
C        0.237640    2.678000   -0.674987
C        0.696637    4.117517   -0.370841
C        0.056084    2.481885   -2.192013
H       -0.747489    2.552710   -0.207686
C       -0.252789    5.151794   -0.987191
H        1.705339    4.284994   -0.765009
H        0.748515    4.281553    0.710035
C       -0.897402    3.518589   -2.793524
H        1.028449    2.590512   -2.688348
H       -0.293831    1.463457   -2.409834
C       -0.426935    4.942067   -2.491647
H        0.127986    6.160072   -0.783951
H       -1.232781    5.083938   -0.493377
H       -0.973220    3.360950   -3.876181
H       -1.908386    3.376085   -2.384771
H       -1.135340    5.673307   -2.898843
H        0.534511    5.119273   -2.996041
C        2.891826    1.254948   -0.810105
C        2.855439    0.480559   -2.142881
C        3.660160    2.568063   -1.060111
H        3.487868    0.648349   -0.109206
C        4.277478    0.113791   -2.575607
H        2.408761    1.113760   -2.920670
H        2.232471   -0.411021   -2.074508
C        5.099689    2.248517   -1.486792
H        3.168570    3.127033   -1.868893
H        3.672937    3.224297   -0.186618
C        5.142099    1.366851   -2.737884
H        4.246495   -0.452341   -3.513904
H        4.721772   -0.553184   -1.821672
H        5.648247    3.182065   -1.662653
H        5.609512    1.735232   -0.658054
H        6.177567    1.091990   -2.971545
H        4.769848    1.947788   -3.594746
C        2.121759   -1.686875    0.390005
C        2.779406   -1.829104    1.604617
C        2.647422   -2.488031   -0.620042
C        3.907596   -2.607602    1.829715
C        3.776170   -3.287099   -0.470316
C        4.404686   -3.334152    0.765350
F        2.063048   -2.527224   -1.831781
F        4.241666   -4.010493   -1.494303
F        2.294925   -1.179759    2.701510
F       -0.261235   -2.784429    0.183726
F        5.492544   -4.103107    0.916712
H        4.368176   -2.666357    2.808651
117
Int-2-p-CFmeta2.log
Pd        0.252807   -0.853181   -0.156648
P        1.278328    1.240536    0.095324
P       -2.195220   -0.569470   -0.056071
C       -2.835773   -1.430403    1.479100
C       -4.357329   -1.408577    1.733595
C       -2.308915   -2.870941    1.625921
H       -2.365867   -0.838957    2.283505
C       -4.690150   -1.978930    3.117429
H       -4.871146   -2.005879    0.970651
H       -4.765869   -0.397319    1.662261
C       -2.654278   -3.446550    3.002020
H       -2.754611   -3.501614    0.843192
H       -1.232472   -2.912518    1.450180
C       -4.155547   -3.400721    3.283751
H       -5.776107   -1.953768    3.271935
H       -4.247022   -1.331204    3.889327
H       -2.283202   -4.476273    3.067021
H       -2.122288   -2.873242    3.776524
H       -4.372373   -3.774583    4.291953
H       -4.677108   -4.066132    2.580043
C       -2.695564   -1.503020   -1.580972
C       -4.117427   -2.075350   -1.703074
C       -2.275973   -0.707663   -2.833426
H       -2.006780   -2.357507   -1.511281
C       -4.260495   -2.891808   -2.993715
H       -4.877202   -1.283738   -1.693476
H       -4.327036   -2.728828   -0.849640
C       -2.453248   -1.541112   -4.105574
H       -2.866685    0.216756   -2.927941
H       -1.223008   -0.407742   -2.739054
C       -3.881158   -2.074053   -4.228540
H       -5.288802   -3.264280   -3.080271
H       -3.607010   -3.773673   -2.932640
H       -2.190394   -0.937666   -4.983374
H       -1.750053   -2.384930   -4.076038
H       -3.983231   -2.683962   -5.134341
H       -4.579037   -1.229413   -4.335733
C       -3.046399    1.100264   -0.068381
C       -4.468154    1.175826   -0.660019
C       -2.998188    1.765698    1.323277
H       -2.409138    1.698452   -0.735980
C       -4.996721    2.614758   -0.667633
H       -5.159917    0.543641   -0.090352
H       -4.469400    0.792347   -1.684298
C       -3.544609    3.196300    1.297771
H       -3.596084    1.185258    2.036122
H       -1.974564    1.760322    1.717256
C       -4.961692    3.240633    0.726148
H       -6.017482    2.626540   -1.068546
H       -4.385145    3.221937   -1.352156
H       -3.523233    3.616022    2.311094
H       -2.891316    3.829613    0.680581
H       -5.327002    4.273993    0.691640
H       -5.640641    2.686989    1.391509
C        1.846927    1.326851    1.867774
C        3.006149    2.259095    2.262080
C        0.638801    1.477036    2.811463
H        2.219319    0.309884    2.023630
C        3.379994    2.059428    3.736414
H        2.751593    3.313478    2.095162
H        3.885526    2.038871    1.646830
C        1.047399    1.295522    4.275895
H        0.177107    2.468894    2.689485
H       -0.123367    0.731312    2.549108
C        2.177699    2.249885    4.660726
H        4.186004    2.753107    4.004853
H        3.778918    1.043656    3.870005
H        0.175446    1.448876    4.923663
H        1.378791    0.258566    4.427179
H        2.472408    2.090049    5.704640
H        1.820712    3.288469    4.587830
C        0.240063    2.752513   -0.244839
C        0.774402    4.096010    0.289112
C       -0.105191    2.868945   -1.741586
H       -0.694319    2.546432    0.292711
C       -0.197582    5.245057   -0.004189
H        1.743676    4.327139   -0.167273
H        0.939307    4.038136    1.369393
C       -1.080788    4.016903   -2.017446
H        0.812957    3.064418   -2.309262
H       -0.509636    1.919771   -2.119012
C       -0.533072    5.344616   -1.492380
H        0.236233    6.186787    0.353369
H       -1.123338    5.091773    0.568843
H       -1.274749    4.080858   -3.094998
H       -2.047726    3.807791   -1.537082
H       -1.254304    6.151819   -1.667342
H        0.376593    5.607021   -2.052625
C        2.808845    1.347744   -0.963483
C        2.590622    0.840682   -2.402878
C        3.585951    2.676369   -1.050166
H        3.460841    0.611976   -0.465309
C        3.938608    0.555193   -3.069885
H        2.069957    1.610996   -2.986755
H        1.959155   -0.047551   -2.423647
C        4.953043    2.431782   -1.704052
H        3.021108    3.387688   -1.669243
H        3.724620    3.149147   -0.074836
C        4.816493    1.809190   -3.096100
H        3.776687    0.182308   -4.088253
H        4.447984   -0.248988   -2.518143
H        5.507598    3.376322   -1.764282
H        5.540487    1.762548   -1.058221
H        5.807256    1.577205   -3.504899
H        4.362185    2.548022   -3.772894
C        2.086178   -1.765734   -0.189977
C        2.763530   -2.145742    0.959573
C        2.579292   -2.369295   -1.346006
C        3.887691   -2.969515    0.974245
C        3.692905   -3.193424   -1.408178
C        4.350332   -3.482285   -0.225340
F        1.939187   -2.164172   -2.521253
F        2.332079   -1.737261    2.177070
F       -0.336227   -2.762635   -0.485507
F        5.432355   -4.274128   -0.225975
F        4.496610   -3.271945    2.126895
H        4.024400   -3.620876   -2.347062
117
Int-2-p-CFortho1.log
Pd        0.258945   -0.801197    0.103269
P        1.171928    1.344596    0.066708
P       -2.212471   -0.656960    0.006910
C       -2.952418   -1.284468    1.609017
C       -4.489794   -1.299998    1.736681
C       -2.385692   -2.653995    2.031033
H       -2.576629   -0.547544    2.339613
C       -4.918333   -1.659618    3.164269
H       -4.913793   -2.035191    1.041979
H       -4.928105   -0.334492    1.471173
C       -2.824249   -3.018288    3.451958
H       -2.741994   -3.423988    1.331541
H       -1.297484   -2.670233    1.943422
C       -4.344960   -3.006432    3.603120
H       -6.013689   -1.667452    3.226611
H       -4.569459   -0.874555    3.852628
H       -2.420587   -4.003358    3.714680
H       -2.384458   -2.300378    4.161396
H       -4.633539   -3.225042    4.638594
H       -4.777038   -3.802479    2.979025
C       -2.529828   -1.869648   -1.362932
C       -3.907960   -2.537286   -1.500731
C       -2.033120   -1.279915   -2.698282
H       -1.812740   -2.656441   -1.085562
C       -3.892691   -3.575303   -2.629982
H       -4.697437   -1.801612   -1.700324
H       -4.170962   -3.041073   -0.564529
C       -2.051286   -2.332197   -3.810316
H       -2.656683   -0.425514   -3.004738
H       -1.008817   -0.902024   -2.572784
C       -3.435174   -2.966134   -3.955527
H       -4.890827   -4.018499   -2.734788
H       -3.209539   -4.391523   -2.355210
H       -1.735449   -1.876229   -4.756897
H       -1.314963   -3.111653   -3.570508
H       -3.422711   -3.731399   -4.741024
H       -4.157740   -2.198641   -4.273143
C       -3.132791    0.932120   -0.368763
C       -4.500319    0.823225   -1.072079
C       -3.230292    1.829541    0.883050
H       -2.465984    1.441467   -1.080228
C       -5.090457    2.206462   -1.369879
H       -5.209296    0.256416   -0.456645
H       -4.395420    0.272255   -2.011181
C       -3.837758    3.199619    0.567569
H       -3.856702    1.346079    1.642272
H       -2.242828    1.953455    1.344343
C       -5.202156    3.060766   -0.107585
H       -6.072913    2.090099   -1.843172
H       -4.450743    2.723761   -2.100955
H       -3.921318    3.786183    1.490907
H       -3.164858    3.756934   -0.099838
H       -5.610831    4.049360   -0.348673
H       -5.908321    2.588287    0.591225
C        1.576699    1.717443    1.850249
C        2.687359    2.727299    2.186394
C        0.292524    1.984313    2.657446
H        1.951722    0.745427    2.192825
C        2.941183    2.771397    3.698083
H        2.426364    3.734141    1.835784
H        3.616341    2.440964    1.680910
C        0.578100    2.046250    4.160758
H       -0.165374    2.933702    2.342650
H       -0.438977    1.191334    2.453893
C        1.663790    3.073570    4.481407
H        3.713074    3.518846    3.916890
H        3.343275    1.800511    4.023095
H       -0.346684    2.279975    4.702196
H        0.903742    1.054053    4.505818
H        1.871426    3.084806    5.557825
H        1.303262    4.079317    4.218100
C        0.103414    2.732015   -0.571685
C        0.539077    4.168386   -0.222261
C       -0.128877    2.597355   -2.088870
H       -0.860904    2.560645   -0.075821
C       -0.463871    5.200383   -0.751259
H        1.524344    4.380546   -0.652405
H        0.635430    4.287640    0.861567
C       -1.130673    3.632888   -2.608229
H        0.821573    2.753403   -2.614302
H       -0.460981    1.580517   -2.339258
C       -0.690122    5.054543   -2.256432
H       -0.105185    6.209607   -0.515352
H       -1.421188    5.078742   -0.224161
H       -1.240001    3.522989   -3.693882
H       -2.122179    3.441482   -2.172939
H       -1.434553    5.781612   -2.602082
H        0.245642    5.284534   -2.787069
C        2.782608    1.379928   -0.871792
C        2.713331    0.644471   -2.225855
C        3.502121    2.723199   -1.104091
H        3.422866    0.769881   -0.215301
C        4.126482    0.343432   -2.732119
H        2.207267    1.281902   -2.962994
H        2.128674   -0.273473   -2.156256
C        4.930130    2.463330   -1.603508
H        2.961094    3.298986   -1.868187
H        3.534575    3.344512   -0.205326
C        4.941977    1.629586   -2.887478
H        4.072685   -0.191879   -3.687307
H        4.625099   -0.332553   -2.021340
H        5.443164    3.418969   -1.767274
H        5.490648    1.935691   -0.817672
H        5.973552    1.397805   -3.177898
H        4.511929    2.228033   -3.704306
C        2.138789   -1.567743    0.272646
C        2.870256   -1.598412    1.465079
C        2.628023   -2.358869   -0.761813
C        4.036126   -2.339548    1.588427
C        3.799428   -3.099464   -0.656657
C        4.520447   -3.092032    0.530984
F        1.981846   -2.440759   -1.941352
F       -0.203858   -2.775644    0.125474
F        5.648034   -3.799055    0.639953
F        4.716419   -2.343509    2.748096
F        4.242760   -3.824162   -1.686472
H        2.537758   -1.072000    2.354157
117
Int-2-p-CFortho2.log
Pd        0.213686   -0.766188   -0.356758
P        1.235462    1.269162    0.134057
P       -2.226197   -0.604297   -0.118219
C       -2.713393   -1.869037    1.177124
C       -4.190582   -1.912154    1.620486
C       -2.238364   -3.293772    0.827986
H       -2.122147   -1.544544    2.049969
C       -4.381007   -2.867164    2.805099
H       -4.821341   -2.246518    0.787130
H       -4.555657   -0.923080    1.908321
C       -2.438535   -4.246738    2.009304
H       -2.809869   -3.664384   -0.035869
H       -1.195086   -3.289513    0.506510
C       -3.892077   -4.277759    2.479876
H       -5.438904   -2.881967    3.095929
H       -3.821837   -2.480029    3.670492
H       -2.106403   -5.251930    1.723625
H       -1.792612   -3.929072    2.841601
H       -4.003011   -4.930697    3.354297
H       -4.522007   -4.703358    1.684677
C       -2.864555   -1.135118   -1.775541
C       -4.295799   -1.682416   -1.903038
C       -2.575099   -0.039229   -2.819306
H       -2.170217   -1.962609   -1.987048
C       -4.569956   -2.154644   -3.336114
H       -5.040078   -0.924148   -1.627495
H       -4.434493   -2.526766   -1.219923
C       -2.878715   -0.526013   -4.239079
H       -3.177130    0.860131   -2.613614
H       -1.519665    0.258679   -2.753050
C       -4.311878   -1.045937   -4.356751
H       -5.603348   -2.514585   -3.413472
H       -3.917798   -3.010519   -3.561578
H       -2.704036    0.286348   -4.955686
H       -2.177726   -1.333236   -4.493879
H       -4.501600   -1.412023   -5.372999
H       -5.016161   -0.218229   -4.182057
C       -3.066437    0.985139    0.395512
C       -4.552316    1.179691    0.035791
C       -2.810049    1.271550    1.890223
H       -2.517293    1.748039   -0.174094
C       -5.060604    2.555985    0.482206
H       -5.171383    0.401352    0.497097
H       -4.688320    1.083809   -1.046212
C       -3.335457    2.647124    2.310043
H       -3.305084    0.513631    2.509037
H       -1.738898    1.188483    2.115635
C       -4.818935    2.798801    1.972151
H       -6.128233    2.644795    0.247423
H       -4.547683    3.337709   -0.098177
H       -3.167343    2.793740    3.384069
H       -2.767772    3.434239    1.792027
H       -5.175988    3.795050    2.259362
H       -5.401198    2.073028    2.559045
C        2.131196    1.126182    1.759614
C        3.315694    2.058783    2.068920
C        1.116774    1.065390    2.917120
H        2.562356    0.122190    1.682001
C        3.965872    1.676423    3.404609
H        3.002514    3.109136    2.110562
H        4.068151    1.978838    1.276084
C        1.799677    0.710396    4.240537
H        0.603105    2.032881    3.026335
H        0.349863    0.314138    2.688025
C        2.951964    1.666740    4.548673
H        4.786642    2.370545    3.622252
H        4.413892    0.676354    3.312789
H        1.060712    0.723832    5.050983
H        2.183097   -0.317252    4.176069
H        3.442356    1.382019    5.487044
H        2.556169    2.683453    4.694152
C        0.150267    2.788340    0.205536
C        0.747639    4.046780    0.865498
C       -0.422754    3.132231   -1.183325
H       -0.689633    2.469702    0.836966
C       -0.269008    5.193803    0.911303
H        1.635342    4.380550    0.315180
H        1.072804    3.823045    1.885863
C       -1.435494    4.279567   -1.120079
H        0.394094    3.442278   -1.846488
H       -0.876814    2.244603   -1.643105
C       -0.822543    5.522654   -0.474817
H        0.202713    6.078684    1.355407
H       -1.098882    4.915594    1.577343
H       -1.793127    4.507073   -2.131696
H       -2.315508    3.968231   -0.538818
H       -1.566530    6.325324   -0.408295
H       -0.008269    5.898346   -1.112038
C        2.535847    1.557487   -1.173334
C        2.055395    1.173084   -2.589150
C        3.226433    2.933198   -1.246673
H        3.299934    0.816491   -0.889434
C        3.239570    1.100779   -3.558149
H        1.344877    1.925705   -2.955865
H        1.510112    0.223713   -2.570055
C        4.422783    2.874667   -2.204947
H        2.516027    3.683702   -1.619642
H        3.559561    3.277781   -0.263878
C        4.001440    2.427053   -3.605831
H        2.883639    0.830037   -4.559628
H        3.920508    0.298837   -3.237149
H        4.907737    3.857496   -2.248931
H        5.168582    2.172269   -1.804734
H        4.879368    2.339314   -4.256641
H        3.355123    3.198826   -4.049722
C        2.067440   -1.618183   -0.343680
C        2.492171   -2.204217    0.840704
C        2.828287   -1.917679   -1.480686
C        3.627092   -3.004537    0.934267
C        3.959978   -2.710222   -1.406783
C        4.379472   -3.259557   -0.202063
F       -0.308627   -2.530149   -1.220789
F        5.475080   -4.019373   -0.130436
F        3.998552   -3.528601    2.105672
F        4.680776   -2.969755   -2.510777
F        1.797931   -2.022816    1.992471
H        2.539245   -1.562426   -2.463429
117
Int-2-p-CFpara.log
Pd        0.248888   -0.874696    0.112709
P        1.333450    1.196545    0.029452
P       -2.188775   -0.496274   -0.010641
C       -2.976932   -0.932684    1.629462
C       -4.513270   -0.848114    1.736656
C       -2.492762   -2.284700    2.187046
H       -2.564833   -0.152765    2.292724
C       -4.971880   -1.038962    3.187205
H       -4.972858   -1.625452    1.114625
H       -4.893165    0.108466    1.368137
C       -2.963432   -2.483909    3.630438
H       -2.882225   -3.097701    1.557895
H       -1.406046   -2.367279    2.121242
C       -4.481750   -2.367926    3.761042
H       -6.066165   -0.977087    3.236612
H       -4.581556   -0.211878    3.799928
H       -2.621351   -3.461053    3.991578
H       -2.485891   -1.728331    4.273056
H       -4.788963   -2.467477    4.809357
H       -4.956859   -3.194118    3.211894
C       -2.607646   -1.763549   -1.302601
C       -4.037190   -2.319391   -1.410613
C       -2.050764   -1.309233   -2.667225
H       -1.965518   -2.590884   -0.967981
C       -4.103833   -3.426314   -2.470675
H       -4.762763   -1.536221   -1.663506
H       -4.344053   -2.739525   -0.446940
C       -2.153936   -2.427983   -3.707333
H       -2.592127   -0.425370   -3.038613
H       -0.997543   -1.017109   -2.553375
C       -3.587134   -2.947084   -3.827447
H       -5.135770   -3.788512   -2.558122
H       -3.495094   -4.278141   -2.135673
H       -1.792924   -2.065362   -4.677772
H       -1.490048   -3.250463   -3.407467
H       -3.637268   -3.760411   -4.561507
H       -4.237919   -2.142114   -4.202417
C       -2.968820    1.136941   -0.504725
C       -4.328508    1.086065   -1.230320
C       -3.026278    2.120737    0.682991
H       -2.251999    1.546128   -1.232057
C       -4.800395    2.486515   -1.637822
H       -5.090864    0.623647   -0.591464
H       -4.254356    0.462962   -2.125783
C       -3.515154    3.509407    0.260624
H       -3.709032    1.737854    1.451244
H       -2.045584    2.200555    1.166418
C       -4.871065    3.433319   -0.440458
H       -5.778530    2.413338   -2.128443
H       -4.105931    2.899500   -2.385157
H       -3.570585    4.162374    1.140440
H       -2.785282    3.964582   -0.424043
H       -5.192600    4.431990   -0.759431
H       -5.628564    3.068255    0.268834
C        1.681006    1.614257    1.814431
C        2.847217    2.554439    2.165510
C        0.384177    2.013970    2.542386
H        1.958956    0.632939    2.212474
C        3.030670    2.642118    3.685682
H        2.684428    3.563196    1.763642
H        3.775764    2.176650    1.723452
C        0.601233    2.115305    4.054919
H        0.015822    2.981775    2.169538
H       -0.395422    1.269552    2.334598
C        1.744696    3.072452    4.390799
H        3.846691    3.338175    3.914848
H        3.338221    1.657261    4.065300
H       -0.328140    2.439129    4.539644
H        0.835205    1.116449    4.449656
H        1.901167    3.113316    5.475248
H        1.475054    4.090525    4.071176
C        0.403468    2.625398   -0.721901
C        0.940639    4.038566   -0.423024
C        0.214499    2.432777   -2.238370
H       -0.588049    2.556118   -0.256291
C        0.045382    5.119236   -1.040646
H        1.955007    4.150149   -0.822067
H        1.006412    4.202802    0.657195
C       -0.682535    3.516189   -2.844359
H        1.192320    2.487789   -2.733061
H       -0.188381    1.433292   -2.452720
C       -0.140251    4.914533   -2.544637
H        0.477995    6.107066   -0.840831
H       -0.936235    5.103366   -0.545636
H       -0.764036    3.360510   -3.926873
H       -1.700417    3.426262   -2.437761
H       -0.810640    5.679940   -2.953442
H        0.828815    5.041621   -3.049554
C        2.984604    1.069810   -0.828097
C        2.929653    0.313267   -2.170874
C        3.827782    2.341054   -1.052943
H        3.536279    0.424882   -0.125161
C        4.337394   -0.130256   -2.578459
H        2.537876    0.981110   -2.949308
H        2.253655   -0.540424   -2.128967
C        5.256052    1.946011   -1.453168
H        3.383449    2.929898   -1.867842
H        3.858035    2.990660   -0.175127
C        5.275295    1.072835   -2.710807
H        4.293618   -0.684808   -3.523282
H        4.726364   -0.828574   -1.822346
H        5.858515    2.849187   -1.610226
H        5.719793    1.399534   -0.618647
H        6.298305    0.741222   -2.925088
H        4.955309    1.680587   -3.570132
C        2.044288   -1.849591    0.244210
C        2.789510   -2.017113    1.402254
C        2.425193   -2.669564   -0.814691
C        3.873578   -2.884962    1.491233
C        3.504725   -3.539443   -0.747337
C        4.253605   -3.658745    0.411629
F        1.739054   -2.641018   -1.976463
F        3.825385   -4.281699   -1.819825
F        4.552519   -2.975766    2.647529
F        2.472689   -1.336363    2.532117
F       -0.407079   -2.786951    0.240422
H        5.093699   -4.339525    0.472656
117
Int-2-p.log
Pd        0.024635    0.847497   -0.094306
P       -1.304570   -1.313029   -0.002028
P        2.401051    0.536475   -0.104010
C        2.970237   -0.526318    1.318516
C        4.414292   -1.059899    1.338221
C        2.617973    0.168637    2.650043
H        2.311051   -1.406242    1.235162
C        4.648016   -1.968952    2.550920
H        5.132521   -0.231982    1.366756
H        4.625099   -1.623890    0.423786
C        2.871316   -0.749628    3.848747
H        3.228582    1.074894    2.767088
H        1.572041    0.503324    2.638165
C        4.312389   -1.260778    3.863762
H        5.688958   -2.314561    2.555464
H        4.018652   -2.866568    2.454966
H        2.640148   -0.215747    4.778494
H        2.185869   -1.608708    3.799637
H        4.468702   -1.937649    4.712242
H        4.998697   -0.412677    4.005326
C        3.192223    2.221313    0.104885
C        4.656016    2.329443    0.569667
C        2.954973    3.080761   -1.153194
H        2.575212    2.660510    0.903012
C        5.048364    3.796087    0.791870
H        5.336531    1.881144   -0.164888
H        4.803071    1.783704    1.506802
C        3.355498    4.538976   -0.915218
H        3.544630    2.686973   -1.993018
H        1.901743    3.027888   -1.453003
C        4.809279    4.648237   -0.454446
H        6.099816    3.851278    1.099577
H        4.454976    4.202009    1.624536
H        3.198048    5.118870   -1.832538
H        2.695201    4.972917   -0.150254
H        5.071184    5.694364   -0.255256
H        5.472837    4.304724   -1.262237
C        3.084731   -0.180267   -1.683791
C        4.572460    0.011346   -2.029726
C        2.699079   -1.662573   -1.809990
H        2.504921    0.363150   -2.447442
C        4.876967   -0.533945   -3.430933
H        5.205175   -0.502275   -1.294125
H        4.847517    1.068849   -1.996194
C        2.995369   -2.196010   -3.213982
H        3.262938   -2.258377   -1.076995
H        1.639985   -1.786103   -1.567880
C        4.468016   -1.999898   -3.577291
H        5.944848   -0.411187   -3.648977
H        4.333186    0.068516   -4.173532
H        2.725220   -3.256989   -3.278527
H        2.364064   -1.664358   -3.941495
H        4.659528   -2.348018   -4.599334
H        5.088864   -2.617922   -2.911635
C       -1.772126   -1.342781    1.807448
C       -3.091224   -1.986026    2.267257
C       -0.585224   -1.813465    2.667441
H       -1.878233   -0.271983    2.016066
C       -3.322085   -1.726167    3.761593
H       -3.093971   -3.068538    2.082201
H       -3.930659   -1.562096    1.704542
C       -0.840767   -1.550220    4.154140
H       -0.402897   -2.888057    2.523279
H        0.325289   -1.293173    2.347806
C       -2.145236   -2.203634    4.613170
H       -4.249829   -2.216587    4.081052
H       -3.464324   -0.647076    3.917203
H        0.003118   -1.920212    4.750560
H       -0.897610   -0.464674    4.320735
H       -2.329202   -1.984551    5.671817
H       -2.052890   -3.297076    4.527778
C       -0.642624   -3.014527   -0.415683
C       -1.339178   -4.242335    0.202145
C       -0.514140   -3.230169   -1.936442
H        0.380981   -2.986635   -0.004745
C       -0.561155   -5.527091   -0.107670
H       -2.357714   -4.331599   -0.196731
H       -1.435665   -4.136617    1.285871
C        0.284974   -4.499430   -2.245754
H       -1.517054   -3.338285   -2.369480
H       -0.062990   -2.360394   -2.429086
C       -0.368530   -5.728134   -1.611282
H       -1.081656   -6.388156    0.329081
H        0.424105   -5.475064    0.379843
H        0.375113   -4.629568   -3.331471
H        1.306776   -4.389393   -1.852382
H        0.233956   -6.624312   -1.802702
H       -1.347672   -5.899099   -2.082183
C       -2.904025   -1.088873   -0.933363
C       -2.669495   -0.546935   -2.357285
C       -3.914631   -2.248529   -1.011764
H       -3.376929   -0.272924   -0.361510
C       -3.979944   -0.035750   -2.962124
H       -2.276291   -1.351799   -2.994123
H       -1.918108    0.246685   -2.354952
C       -5.241689   -1.754862   -1.602310
H       -3.514614   -3.038367   -1.662701
H       -4.091901   -2.708212   -0.035740
C       -5.046924   -1.132880   -2.987268
H       -3.800013    0.346787   -3.973816
H       -4.341125    0.815749   -2.365813
H       -5.955875   -2.585990   -1.655866
H       -5.678625   -1.007366   -0.923555
H       -5.997605   -0.734277   -3.361412
H       -4.736179   -1.919540   -3.691085
H        0.505679    2.295939    0.010314
C       -1.711267    1.996837    0.000394
C       -2.373794    2.307022    1.180495
C       -2.244001    2.619967   -1.122332
C       -3.514772    3.099562    1.256159
C       -3.380742    3.420584   -1.108150
C       -4.029941    3.658084    0.095672
F       -1.644108    2.475796   -2.325737
F       -3.851465    3.971912   -2.231408
F       -5.123450    4.422240    0.137582
F       -4.112710    3.338977    2.427955
F       -1.910217    1.838783    2.366154
161
Int-3-diFB-H24.log
Zn       -2.761723   -0.318307    0.241617
N       -4.350808    0.701977    0.774837
C       -5.551972    0.136255    0.841081
C       -5.831481   -1.197067    0.491375
H       -6.864082   -1.502033    0.616473
C       -6.737594    0.976145    1.268071
H       -6.505319    1.579663    2.149472
H       -7.603671    0.346745    1.482183
H       -7.009822    1.674946    0.467722
C       -4.210019    2.105416    1.034344
C       -3.764251    2.545044    2.294878
C       -3.613487    3.919265    2.501267
H       -3.282786    4.278120    3.473648
C       -3.876453    4.833309    1.491123
H       -3.750439    5.898021    1.671115
C       -4.294355    4.381052    0.245216
H       -4.485995    5.102324   -0.545535
C       -4.467997    3.020899   -0.007452
C       -3.466074    1.581338    3.436107
H       -3.466079    0.565648    3.025481
C       -2.085701    1.830424    4.056963
H       -1.297463    1.818206    3.296770
H       -1.858593    1.049656    4.792783
H       -2.046050    2.794621    4.578436
C       -4.554495    1.644558    4.516563
H       -4.619141    2.651164    4.947809
H       -4.329631    0.943905    5.329245
H       -5.541583    1.387877    4.115999
C       -4.882278    2.546336   -1.395582
H       -5.308621    1.541696   -1.300468
C       -5.954842    3.432137   -2.038110
H       -6.816981    3.567365   -1.374574
H       -6.309091    2.976272   -2.969508
H       -5.567375    4.425764   -2.291305
C       -3.657016    2.432974   -2.313214
H       -3.180437    3.411731   -2.448684
H       -3.946978    2.054434   -3.301446
H       -2.899418    1.755750   -1.899834
N       -3.687428   -1.981733   -0.294675
C       -4.984995   -2.158104   -0.095381
C       -5.626669   -3.460424   -0.523372
H       -5.183325   -4.303767    0.018061
H       -5.453411   -3.644126   -1.588593
H       -6.702246   -3.450567   -0.336920
C       -2.921503   -2.954172   -1.018503
C       -2.698847   -2.762846   -2.396355
C       -1.887345   -3.677608   -3.071082
H       -1.708096   -3.548286   -4.136646
C       -1.301892   -4.747216   -2.408450
H       -0.670518   -5.445787   -2.952325
C       -1.525554   -4.918390   -1.048125
H       -1.060944   -5.755748   -0.532267
C       -2.333352   -4.034291   -0.332446
C       -3.328694   -1.613788   -3.175075
H       -3.841778   -0.958339   -2.461273
C       -2.279148   -0.768072   -3.906496
H       -1.541730   -0.356438   -3.208913
H       -2.760848    0.068919   -4.426457
H       -1.738785   -1.357926   -4.656884
C       -4.383282   -2.131227   -4.163053
H       -3.929168   -2.790663   -4.912617
H       -4.856568   -1.296202   -4.692919
H       -5.171201   -2.698276   -3.654164
C       -2.522571   -4.216605    1.166418
H       -3.394426   -3.627558    1.471270
C       -2.791335   -5.671131    1.565599
H       -3.631231   -6.095615    1.003025
H       -3.031111   -5.730395    2.633348
H       -1.917232   -6.309729    1.393125
C       -1.313426   -3.655443    1.923162
H       -0.399075   -4.209878    1.672529
H       -1.465109   -3.720587    3.007780
H       -1.140536   -2.603333    1.666241
Pd       -0.272768    0.018615    0.371896
H       -1.365718   -0.284644   -0.845348
Zn        2.230207    0.490536    0.499936
N        3.080602    2.266050    0.245414
N        3.712286   -0.302858    1.584730
C        3.966028    2.696221    1.135554
C        2.782670    3.090216   -0.889714
C        4.516097    0.494792    2.269932
C        3.812090   -1.725253    1.690321
C        4.548226    1.897208    2.135995
C        4.455564    4.127746    1.063263
C        3.654450    3.062967   -1.998102
C        1.615287    3.874520   -0.909194
C        5.482273   -0.084941    3.283995
C        3.179697   -2.408723    2.745935
C        4.476541   -2.429234    0.659140
H        5.232028    2.409974    2.803561
H        5.160404    4.246119    0.232761
H        4.966807    4.407398    1.986959
H        3.630951    4.822554    0.882728
C        3.339726    3.840405   -3.112739
C        4.911570    2.200179   -2.029759
C        1.349321    4.644190   -2.043275
C        0.631334    3.900990    0.251653
H        5.811553   -1.090034    3.010730
H        4.988881   -0.150580    4.260855
H        6.357264    0.559889    3.394258
C        3.206999   -3.806688    2.743176
C        2.480472   -1.688083    3.892165
C        4.487833   -3.822560    0.711320
C        5.158071   -1.683936   -0.485487
H        4.000671    3.826193   -3.977398
C        2.199400    4.632280   -3.139748
H        5.044693    1.745034   -1.042028
C        4.768793    1.059121   -3.045180
C        6.171807    3.020717   -2.334119
H        0.453488    5.261596   -2.067754
H        0.965569    3.171051    0.997104
C        0.583522    5.274180    0.933588
C       -0.771583    3.487771   -0.207091
H        2.716789   -4.349767    3.548977
C        3.852640   -4.511945    1.739231
H        2.616003   -0.610282    3.751653
C        0.972123   -1.957909    3.895262
C        3.085881   -2.075046    5.249257
H        4.990821   -4.385695   -0.069477
H        4.498053   -0.852097   -0.766392
C        6.503258   -1.077558   -0.058526
C        5.369981   -2.541577   -1.736085
H        1.972909    5.236011   -4.015143
H        3.912530    0.416192   -2.811202
H        5.672269    0.435717   -3.052641
H        4.623455    1.450995   -4.059503
H        6.143594    3.439632   -3.347064
H        7.063656    2.386723   -2.263705
H        6.294058    3.855265   -1.634590
H        1.559009    5.562691    1.342032
H       -0.139536    5.261841    1.758291
H        0.272490    6.054348    0.227711
H       -1.209798    4.239166   -0.876916
H       -1.443048    3.379900    0.652803
H       -0.742803    2.532849   -0.744754
H        3.867586   -5.598976    1.756700
H        0.509988   -1.625147    2.960982
H        0.488999   -1.419008    4.719972
H        0.762560   -3.027559    4.022572
H        2.878238   -3.124667    5.489810
H        2.652345   -1.462631    6.048484
H        4.173287   -1.943625    5.266736
H        6.392548   -0.339047    0.740230
H        6.977085   -0.573440   -0.910433
H        7.185413   -1.863114    0.290312
H        6.140291   -3.306455   -1.576840
H        5.708544   -1.908717   -2.563936
H        4.447774   -3.040259   -2.050883
H        0.738873    0.407263    1.618180
C        1.234056   -0.672724   -1.047959
C        1.230186   -0.191368   -2.357695
C        1.508330   -2.051893   -0.922909
C        1.473876   -0.960964   -3.486643
C        1.747310   -2.879051   -2.015955
C        1.722564   -2.307642   -3.277927
H       -1.416693    0.315354    1.467373
F        0.931901    1.105739   -2.573525
H        1.446463   -0.533963   -4.483453
H        1.937763   -3.941361   -1.900257
H        1.516132   -2.502759    0.068225
F        1.944137   -3.089716   -4.352514
161
Int-3-diFB-H26.log
Zn       -2.798366   -0.350820    0.220896
N       -4.368387    0.688669    0.779598
C       -5.584196    0.149701    0.812824
C       -5.896588   -1.154709    0.392625
H       -6.937745   -1.438284    0.494869
C       -6.749720    0.995313    1.282274
H       -6.507573    1.534124    2.202330
H       -7.634790    0.378565    1.450506
H       -6.995392    1.751708    0.527182
C       -4.204708    2.078562    1.093047
C       -3.755634    2.464361    2.369420
C       -3.587207    3.827865    2.628145
H       -3.253173    4.145011    3.613910
C       -3.837111    4.782834    1.653507
H       -3.697591    5.838236    1.873944
C       -4.259143    4.383580    0.390704
H       -4.440253    5.137076   -0.371885
C       -4.448804    3.036515    0.085993
C       -3.467619    1.455109    3.472903
H       -3.498772    0.454156    3.028568
C       -2.072708    1.650521    4.080484
H       -1.295309    1.638379    3.309060
H       -1.855837    0.845050    4.792150
H       -2.000378    2.599512    4.625778
C       -4.539487    1.508435    4.570130
H       -4.570371    2.499538    5.039305
H       -4.324090    0.772035    5.353167
H       -5.538488    1.294591    4.173763
C       -4.863873    2.618430   -1.320208
H       -5.321171    1.624765   -1.260859
C       -5.902877    3.555027   -1.945413
H       -6.765997    3.698627   -1.284919
H       -6.263293    3.136154   -2.891684
H       -5.482708    4.542560   -2.168536
C       -3.633785    2.496278   -2.230543
H       -3.129809    3.464891   -2.335901
H       -3.925755    2.152258   -3.230901
H       -2.897939    1.787934   -1.830163
N       -3.766606   -1.955013   -0.411711
C       -5.070193   -2.106126   -0.237597
C       -5.742455   -3.365518   -0.740753
H       -5.349642   -4.245688   -0.219278
H       -5.538386   -3.513483   -1.805929
H       -6.822835   -3.322770   -0.589907
C       -3.012261   -2.915656   -1.162138
C       -2.730821   -2.656501   -2.518194
C       -1.922952   -3.559651   -3.211617
H       -1.699007   -3.377874   -4.260704
C       -1.394413   -4.680340   -2.586169
H       -0.762530   -5.369194   -3.141699
C       -1.676247   -4.917866   -1.247112
H       -1.252115   -5.792645   -0.759982
C       -2.486199   -4.049400   -0.514878
C       -3.292696   -1.444488   -3.251749
H       -3.766322   -0.788453   -2.511651
C       -2.198673   -0.632349   -3.955188
H       -1.420450   -0.317889   -3.251497
H       -2.628731    0.266678   -4.413146
H       -1.715500   -1.210398   -4.752137
C       -4.377955   -1.862142   -4.253594
H       -3.965742   -2.527694   -5.021941
H       -4.795355   -0.982769   -4.758342
H       -5.201796   -2.391221   -3.761013
C       -2.732824   -4.304526    0.965109
H       -3.596402   -3.706334    1.275293
C       -3.057372   -5.769674    1.274293
H       -3.887325   -6.138646    0.659863
H       -3.338157   -5.878340    2.328044
H       -2.195401   -6.423788    1.099195
C       -1.529100   -3.824967    1.783023
H       -0.621405   -4.370813    1.498099
H       -1.698827   -3.972115    2.857198
H       -1.331369   -2.760417    1.610284
Pd       -0.295235   -0.057971    0.300130
H       -1.401098   -0.328633   -0.893943
Zn        2.207993    0.400248    0.507162
N        3.037484    2.211045    0.390087
N        3.749983   -0.480322    1.417977
C        3.888634    2.562259    1.347108
C        2.759190    3.160287   -0.649502
C        4.528947    0.260076    2.193707
C        3.955579   -1.896291    1.351205
C        4.492022    1.667720    2.249694
C        4.306024    4.013091    1.474815
C        3.660135    3.264942   -1.729933
C        1.598051    3.952243   -0.602309
C        5.553204   -0.409098    3.088080
C        3.427413   -2.736636    2.348354
C        4.645965   -2.426704    0.239148
H        5.146506    2.120188    2.985709
H        4.957773    4.302367    0.644096
H        4.845191    4.179088    2.409783
H        3.436530    4.675600    1.439075
C        3.385530    4.185585   -2.741378
C        4.913876    2.403693   -1.840307
C        1.369978    4.863683   -1.635041
C        0.570543    3.829099    0.513016
H        6.111332   -1.177264    2.545546
H        5.057610   -0.905378    3.929068
H        6.256354    0.324108    3.488069
C        3.613134   -4.114844    2.222501
C        2.629069   -2.201211    3.530346
C        4.810661   -3.810149    0.163988
C        5.205131   -1.516539   -0.852694
H        4.073600    4.277561   -3.579902
C        2.253147    4.987570   -2.697794
H        4.971607    1.764680   -0.952481
C        4.845937    1.485269   -3.066978
C        6.193992    3.248415   -1.889366
H        0.477755    5.486179   -1.605722
H        0.901648    3.038796    1.195838
C        0.431882    5.121365    1.327426
C       -0.791170    3.415299   -0.055747
H        3.206100   -4.779180    2.981996
C        4.301344   -4.652050    1.145673
H        2.726640   -1.110356    3.545950
C        1.139768   -2.519368    3.359620
C        3.135221   -2.740618    4.874610
H        5.341652   -4.243687   -0.678573
H        4.454261   -0.736956   -1.042704
C        6.499288   -0.814134   -0.414141
C        5.455325   -2.239967   -2.179396
H        2.057886    5.703626   -3.492345
H        3.977768    0.818161   -3.022186
H        5.749848    0.866317   -3.132982
H        4.773667    2.067381   -3.993968
H        6.224453    3.875147   -2.788896
H        7.077602    2.598953   -1.906331
H        6.281120    3.910268   -1.020821
H        1.375435    5.409705    1.805159
H       -0.321648    4.990881    2.113879
H        0.109536    5.956598    0.693386
H       -1.222211    4.215399   -0.671672
H       -1.499136    3.202147    0.753102
H       -0.698945    2.520945   -0.682745
H        4.439160   -5.727643    1.065880
H        0.758402   -2.115712    2.417225
H        0.554267   -2.085448    4.180231
H        0.971751   -3.603837    3.356587
H        2.951912   -3.817564    4.968118
H        2.610625   -2.247585    5.701164
H        4.210998   -2.578017    5.007576
H        6.340463   -0.135931    0.429035
H        6.907678   -0.219780   -1.241530
H        7.257487   -1.553494   -0.126073
H        6.314428   -2.919227   -2.113307
H        5.679330   -1.506872   -2.962377
H        4.581913   -2.816744   -2.499137
H        0.729059    0.281172    1.566620
C        1.163483   -0.608307   -1.203786
C        1.290041    0.055202   -2.425002
C        1.447160   -1.975533   -1.289134
C        1.679548   -0.535981   -3.619453
C        1.832016   -2.640787   -2.443766
C        1.951513   -1.900692   -3.616192
H       -1.427270    0.175527    1.430768
F        1.309721   -2.722970   -0.173673
F        0.980764    1.368784   -2.469483
H        1.747943    0.065205   -4.520662
H        2.254314   -2.392392   -4.536829
H        2.019001   -3.709495   -2.410283
161
Int-3-diFB-H35.log
Zn       -2.741769   -0.251859    0.133184
N       -4.322210    0.760074    0.682241
C       -5.542520    0.240547    0.602344
C       -5.834179   -1.045229    0.110892
H       -6.881714   -1.323045    0.132073
C       -6.725211    1.085940    1.023813
H       -6.559698    1.540399    2.004788
H       -7.641171    0.492712    1.054046
H       -6.868804    1.909277    0.313704
C       -4.133920    2.108236    1.131141
C       -3.804166    2.356497    2.477300
C       -3.594205    3.679030    2.875533
H       -3.353737    3.889543    3.915770
C       -3.683150    4.727369    1.970451
H       -3.514129    5.749700    2.299447
C       -3.978756    4.462566    0.638977
H       -4.030486    5.286282   -0.069516
C       -4.208715    3.160208    0.195494
C       -3.678569    1.239504    3.505061
H       -3.762671    0.284433    2.974837
C       -2.314150    1.261881    4.206858
H       -1.492593    1.233500    3.482820
H       -2.215145    0.392493    4.868395
H       -2.195307    2.161381    4.823481
C       -4.811161    1.298827    4.538923
H       -4.784009    2.242576    5.097325
H       -4.715548    0.479075    5.260490
H       -5.797127    1.218431    4.067440
C       -4.487190    2.897683   -1.279292
H       -4.896644    1.885836   -1.373269
C       -5.520840    3.863124   -1.869621
H       -6.446076    3.871642   -1.281614
H       -5.770871    3.566995   -2.894657
H       -5.141996    4.890936   -1.911238
C       -3.182387    2.939898   -2.087760
H       -2.717612    3.931995   -2.023942
H       -3.373334    2.720870   -3.145675
H       -2.453064    2.209204   -1.717025
N       -3.660033   -1.837355   -0.579785
C       -4.970850   -1.991098   -0.478791
C       -5.605341   -3.249956   -1.027479
H       -5.219398   -4.129516   -0.499539
H       -5.354144   -3.381184   -2.084783
H       -6.691608   -3.225551   -0.921400
C       -2.853158   -2.768764   -1.313609
C       -2.558801   -2.501208   -2.665952
C       -1.682424   -3.356345   -3.335827
H       -1.440869   -3.163279   -4.379193
C       -1.099267   -4.440646   -2.693898
H       -0.406610   -5.083435   -3.230643
C       -1.397582   -4.688936   -1.360895
H       -0.932851   -5.534121   -0.857330
C       -2.274179   -3.866724   -0.650843
C       -3.160958   -1.319544   -3.416414
H       -3.741009   -0.722287   -2.703048
C       -2.079914   -0.407712   -4.010787
H       -1.386190   -0.054383   -3.240119
H       -2.539583    0.467720   -4.486047
H       -1.490393   -0.928063   -4.775523
C       -4.124628   -1.792557   -4.513289
H       -3.598733   -2.393465   -5.265087
H       -4.575739   -0.934555   -5.025429
H       -4.935297   -2.406549   -4.104355
C       -2.538303   -4.144305    0.821106
H       -3.355621   -3.491775    1.147754
C       -2.973559   -5.592082    1.075178
H       -3.847213   -5.863795    0.470967
H       -3.233064   -5.730976    2.131071
H       -2.172467   -6.301798    0.837736
C       -1.303208   -3.790731    1.657967
H       -0.446929   -4.421443    1.387848
H       -1.504383   -3.930930    2.727583
H       -1.002120   -2.747671    1.500720
Pd       -0.264145    0.099164    0.271740
H       -1.364904    0.001796   -0.960200
Zn        2.233570    0.358901    0.602028
N        3.354006    1.989574    0.558832
N        3.504015   -0.765644    1.660332
C        4.335527    2.162709    1.436699
C        3.128093    2.965223   -0.462452
C        4.466919   -0.197986    2.366341
C        3.237883   -2.169035    1.754578
C        4.798279    1.173403    2.316316
C        5.053727    3.494844    1.482757
C        3.950052    2.949734   -1.610225
C        2.037406    3.849199   -0.362355
C        5.303560   -1.014605    3.332474
C        2.472394   -2.681867    2.820087
C        3.696581   -3.007669    0.714029
H        5.593749    1.478340    2.988120
H        5.713450    3.603413    0.614131
H        5.662059    3.576685    2.386007
H        4.343893    4.326621    1.451221
C        3.634163    3.807946   -2.662989
C        5.149312    2.013739   -1.738795
C        1.772198    4.701101   -1.437953
C        1.148560    3.909788    0.873245
H        5.250690   -2.086487    3.134226
H        4.947783   -0.837628    4.354154
H        6.348221   -0.694443    3.289151
C        2.167404   -4.045782    2.817734
C        1.999694   -1.824060    3.988641
C        3.367035   -4.362077    0.760743
C        4.559379   -2.450216   -0.413249
H        4.240345    3.793526   -3.565983
C        2.551404    4.675940   -2.586106
H        5.367636    1.592953   -0.751956
C        4.850640    0.830918   -2.669034
C        6.408505    2.754723   -2.206545
H        0.933540    5.391784   -1.375490
H        1.449254    3.098159    1.544997
C        1.341178    5.232612    1.626890
C       -0.331654    3.703834    0.528800
H        1.574992   -4.458669    3.632192
C        2.604392   -4.881669    1.801277
H        2.352468   -0.799678    3.825996
C        0.470507   -1.767998    4.090350
C        2.586343   -2.327569    5.316243
H        3.708722   -5.025258   -0.028926
H        4.168444   -1.455111   -0.661742
C        6.019198   -2.268679    0.028094
C        4.520134   -3.291315   -1.691246
H        2.319402    5.333329   -3.419980
H        4.009605    0.233433   -2.300610
H        5.727349    0.174751   -2.745492
H        4.596147    1.177797   -3.678554
H        6.311262    3.107580   -3.239858
H        7.275866    2.085629   -2.170066
H        6.623276    3.626526   -1.577418
H        2.383710    5.377476    1.932884
H        0.717409    5.253833    2.528281
H        1.056146    6.086961    1.000558
H       -0.722596    4.524995   -0.085700
H       -0.940439    3.656751    1.439925
H       -0.487288    2.767138   -0.021486
H        2.357270   -5.940443    1.819654
H        0.022531   -1.370925    3.174650
H        0.171534   -1.120089    4.924041
H        0.050243   -2.764638    4.274586
H        2.178806   -3.312053    5.576075
H        2.332421   -1.639830    6.131427
H        3.676249   -2.424322    5.274806
H        6.117889   -1.558398    0.853769
H        6.621940   -1.892466   -0.807649
H        6.445347   -3.227825    0.348081
H        5.075000   -4.230554   -1.572356
H        4.992943   -2.737306   -2.510657
H        3.498770   -3.535264   -1.997853
H        0.723315    0.267580    1.585863
C        1.123076   -0.094890   -1.369832
C        1.235270    0.933994   -2.325281
C        1.345082   -1.417618   -1.803357
C        1.534867    0.627343   -3.642627
C        1.626058   -1.669018   -3.139009
C        1.735030   -0.668696   -4.090683
H       -1.414397    0.097643    1.423821
H        1.069647    1.976571   -2.066748
H        1.961164   -0.888156   -5.128367
H        1.249070   -2.263281   -1.124448
F        1.789252   -2.946190   -3.550407
F        1.633058    1.626680   -4.544534
161
Int-3-diFB-H46.log
Zn       -2.731424   -0.228114    0.155587
N       -4.297743    0.798795    0.718472
C       -5.519822    0.279936    0.675290
C       -5.820763   -1.018445    0.224109
H       -6.866549   -1.297836    0.280808
C       -6.693782    1.139238    1.092373
H       -6.509699    1.626725    2.053790
H       -7.609312    0.548353    1.159628
H       -6.850286    1.937985    0.357195
C       -4.094985    2.158073    1.125413
C       -3.750867    2.444767    2.460475
C       -3.517718    3.776028    2.813867
H       -3.265005    4.016121    3.844707
C       -3.598276    4.796201    1.876268
H       -3.410676    5.825780    2.170841
C       -3.910695    4.493443    0.556928
H       -3.956994    5.294577   -0.177473
C       -4.164199    3.181038    0.157961
C       -3.633190    1.360057    3.523157
H       -3.734213    0.389556    3.024807
C       -2.264018    1.386079    4.215356
H       -1.447384    1.321675    3.488192
H       -2.174054    0.538152    4.905332
H       -2.128546    2.303863    4.800823
C       -4.756273    1.469362    4.563492
H       -4.710283    2.430092    5.090867
H       -4.665968    0.672041    5.310397
H       -5.747685    1.388386    4.103874
C       -4.461380    2.877832   -1.305131
H       -4.869669    1.862953   -1.366381
C       -5.505694    3.825114   -1.906167
H       -6.424076    3.843225   -1.307802
H       -5.766320    3.504598   -2.921240
H       -5.131776    4.853293   -1.974933
C       -3.167483    2.901943   -2.131538
H       -2.704333    3.896360   -2.098798
H       -3.372012    2.655452   -3.180920
H       -2.431966    2.182128   -1.751528
N       -3.666405   -1.817565   -0.523093
C       -4.973300   -1.972487   -0.375577
C       -5.623145   -3.240763   -0.883742
H       -5.199967   -4.113231   -0.373172
H       -5.427766   -3.375549   -1.952394
H       -6.702417   -3.226298   -0.720098
C       -2.894972   -2.750712   -1.292779
C       -2.684664   -2.495105   -2.663070
C       -1.877019   -3.374152   -3.386675
H       -1.710355   -3.194024   -4.447013
C       -1.275983   -4.467587   -2.777607
H       -0.648862   -5.140673   -3.357435
C       -1.473544   -4.691351   -1.421962
H       -0.983076   -5.535424   -0.941984
C       -2.277817   -3.844300   -0.658627
C       -3.298420   -1.296808   -3.376846
H       -3.823839   -0.688397   -2.631236
C       -2.223371   -0.411643   -4.021429
H       -1.482275   -0.081036   -3.285017
H       -2.681771    0.478575   -4.469937
H       -1.688211   -0.944336   -4.817170
C       -4.330859   -1.736655   -4.423384
H       -3.863199   -2.348589   -5.204196
H       -4.783466   -0.863696   -4.908237
H       -5.136345   -2.328690   -3.973855
C       -2.415649   -4.088651    0.835975
H       -3.184519   -3.409051    1.220614
C       -2.861822   -5.519544    1.157942
H       -3.796069   -5.778089    0.645340
H       -3.022674   -5.633494    2.236216
H       -2.104852   -6.254290    0.859483
C       -1.098466   -3.754187    1.547863
H       -0.286956   -4.411806    1.212918
H       -1.203588   -3.871186    2.633831
H       -0.781888   -2.724282    1.341758
Pd       -0.263992    0.177758    0.254697
H       -1.360904   -0.064095   -0.955734
Zn        2.250344    0.382539    0.539376
N        3.417674    1.986717    0.434688
N        3.487354   -0.736294    1.642517
C        4.415751    2.159425    1.292862
C        3.208703    2.936460   -0.612785
C        4.490983   -0.174228    2.296922
C        3.204139   -2.129907    1.823728
C        4.866925    1.182616    2.191762
C        5.171304    3.471820    1.289881
C        4.015852    2.860729   -1.768916
C        2.147899    3.858450   -0.527627
C        5.326438   -0.991778    3.263077
C        2.476835   -2.571220    2.946108
C        3.625802   -3.035014    0.826325
H        5.686090    1.483889    2.835452
H        5.818465    3.539440    0.407725
H        5.797263    3.561140    2.180251
H        4.483916    4.321878    1.248162
C        3.715817    3.698048   -2.843290
C        5.182751    1.882620   -1.881099
C        1.896953    4.685994   -1.625184
C        1.274878    3.982562    0.714616
H        5.384252   -2.043252    2.974730
H        4.879961   -0.944360    4.262722
H        6.337494   -0.583118    3.330620
C        2.197754   -3.935800    3.058227
C        1.992639   -1.630702    4.044110
C        3.332321   -4.387832    0.991096
C        4.392456   -2.546241   -0.397720
H        4.316716    3.642174   -3.748581
C        2.662100    4.602572   -2.780760
H        5.401156    1.490327   -0.882813
C        4.833922    0.676953   -2.763469
C        6.458374    2.565090   -2.391200
H        1.082642    5.406122   -1.573442
H        1.560376    3.183590    1.407423
C        1.513131    5.322265    1.424115
C       -0.214889    3.807711    0.393274
H        1.635063   -4.294293    3.918144
C        2.624437   -4.840816    2.098450
H        2.369717   -0.625478    3.825462
C        0.461415   -1.544824    4.084690
C        2.519378   -2.050109    5.424699
H        3.652089   -5.102628    0.238079
H        3.965876   -1.574907   -0.680505
C        5.879374   -2.314174   -0.092521
C        4.259280   -3.471228   -1.610521
H        2.445713    5.248795   -3.627942
H        3.972448    0.126993   -2.369070
H        5.685482   -0.013420   -2.817458
H        4.587446    0.992363   -3.785022
H        6.359146    2.883703   -3.435495
H        7.303836    1.869469   -2.341451
H        6.710015    3.451057   -1.796474
H        2.563079    5.447775    1.712675
H        0.902323    5.387830    2.332153
H        1.242865    6.164900    0.775657
H       -0.589939    4.619374   -0.243677
H       -0.812846    3.807357    1.312721
H       -0.405243    2.857567   -0.121814
H        2.402825   -5.899715    2.208383
H        0.053630   -1.209475    3.126414
H        0.141952   -0.834691    4.858086
H        0.020745   -2.521321    4.322735
H        2.070466   -2.997499    5.746419
H        2.263309   -1.293905    6.175932
H        3.606189   -2.185722    5.430513
H        6.029259   -1.540354    0.666255
H        6.407003   -1.995562   -1.000176
H        6.347988   -3.240390    0.263388
H        4.837506   -4.394573   -1.480274
H        4.647336   -2.967192   -2.503492
H        3.215521   -3.744413   -1.795193
H        0.738891    0.490153    1.535996
C        1.145242   -0.050316   -1.382934
C        1.224433    0.951102   -2.373943
C        1.309139   -1.352121   -1.859805
C        1.453893    0.674463   -3.718363
C        1.545893   -1.693918   -3.185123
C        1.611263   -0.650592   -4.092403
H       -1.391233    0.247721    1.413677
H        1.512339    1.463432   -4.461558
H        1.645229   -2.727861   -3.497303
F        1.831531   -0.944259   -5.389768
H        1.085585    1.991171   -2.090300
F        1.206614   -2.379057   -0.988557
161
Int-3.log
Zn       -2.782493   -0.355050    0.263092
N       -4.434176    0.529116    0.785716
C       -5.596487   -0.116500    0.770596
C       -5.760703   -1.458332    0.382266
H       -6.771832   -1.841812    0.456391
C       -6.849257    0.635374    1.162563
H       -6.725223    1.132557    2.129138
H       -7.710842   -0.032992    1.212767
H       -7.059582    1.421012    0.427214
C       -4.369362    1.919499    1.132177
C       -4.088490    2.296531    2.459479
C       -3.968881    3.657019    2.751617
H       -3.760834    3.965241    3.774441
C       -4.106907    4.621629    1.763002
H       -4.007676    5.675716    2.009772
C       -4.365884    4.232238    0.455080
H       -4.460586    4.990627   -0.319182
C       -4.501957    2.885986    0.115161
C       -3.910925    1.277119    3.576809
H       -3.998385    0.277142    3.137596
C       -2.521754    1.383145    4.220249
H       -1.726108    1.287859    3.473206
H       -2.386655    0.590470    4.966384
H       -2.392732    2.345796    4.730277
C       -5.003063    1.414624    4.646063
H       -4.956686    2.396020    5.133409
H       -4.877918    0.650255    5.421711
H       -6.006764    1.302157    4.220875
C       -4.747903    2.496593   -1.336825
H       -5.006269    1.432051   -1.364547
C       -5.919589    3.265937   -1.957816
H       -6.834325    3.155649   -1.363623
H       -6.123052    2.894465   -2.968576
H       -5.703019    4.337384   -2.040343
C       -3.472405    2.683763   -2.170325
H       -3.165097    3.737020   -2.182506
H       -3.636066    2.366757   -3.207555
H       -2.633457    2.103307   -1.767726
N       -3.536025   -2.062722   -0.336963
C       -4.818450   -2.347464   -0.176149
C       -5.333612   -3.691631   -0.638506
H       -4.728567   -4.501001   -0.217082
H       -5.258020   -3.773239   -1.728379
H       -6.376323   -3.837085   -0.349472
C       -2.656475   -2.936471   -1.060063
C       -2.541143   -2.789666   -2.457934
C       -1.593409   -3.562521   -3.130848
H       -1.488835   -3.458753   -4.209339
C       -0.773764   -4.454104   -2.450265
H       -0.033289   -5.038519   -2.990251
C       -0.898189   -4.583497   -1.073928
H       -0.244675   -5.270730   -0.540852
C       -1.831640   -3.833428   -0.356372
C       -3.393825   -1.808280   -3.253565
H       -4.096660   -1.326165   -2.564352
C       -2.534471   -0.703294   -3.883929
H       -1.974536   -0.146559   -3.123974
H       -3.163886    0.008550   -4.431973
H       -1.808874   -1.122069   -4.592584
C       -4.219385   -2.520416   -4.333470
H       -3.572719   -2.979386   -5.090553
H       -4.875153   -1.807129   -4.846002
H       -4.845961   -3.313435   -3.909339
C       -1.909376   -3.991976    1.154937
H       -2.706809   -3.335691    1.522253
C       -2.272436   -5.427784    1.554879
H       -3.216635   -5.749218    1.099597
H       -2.376179   -5.506982    2.643351
H       -1.495385   -6.135531    1.242497
C       -0.599722   -3.558154    1.825733
H        0.240759   -4.193979    1.521937
H       -0.688649   -3.619268    2.917562
H       -0.335492   -2.527208    1.560334
Pd       -0.313559    0.111972    0.257406
H       -1.430845   -0.137685   -0.902293
Zn        2.147236    0.621558    0.792093
N        3.139637    2.259767    0.359408
N        3.507375   -0.219495    1.968686
C        4.137860    2.652747    1.144845
C        2.805586    3.039203   -0.797577
C        4.449937    0.534636    2.514705
C        3.388811   -1.602935    2.326099
C        4.690528    1.883219    2.180799
C        4.774857    4.004724    0.903650
C        3.577209    2.881371   -1.968644
C        1.696331    3.903288   -0.766726
C        5.343910   -0.035171    3.597466
C        2.669507   -1.985108    3.473708
C        3.960775   -2.565341    1.465886
H        5.481740    2.363543    2.745329
H        5.396903    3.976999    0.001615
H        5.407619    4.289878    1.746615
H        4.017127    4.777032    0.744561
C        3.192254    3.581035   -3.112375
C        4.811206    1.983098   -2.012950
C        1.369555    4.603101   -1.929860
C        0.853509    4.105012    0.486070
H        5.548423   -1.097261    3.447522
H        4.848632    0.072467    4.569369
H        6.289913    0.509257    3.641216
C        2.545225   -3.348889    3.752418
C        2.034748   -0.978647    4.426222
C        3.818359   -3.912579    1.795295
C        4.715906   -2.144740    0.208324
H        3.762289    3.461347   -4.031078
C        2.098040    4.437732   -3.098193
H        5.094477    1.735125   -0.984621
C        4.523520    0.655614   -2.724266
C        6.013673    2.682568   -2.659329
H        0.516913    5.279179   -1.922312
H        1.221481    3.417074    1.255671
C        1.000669    5.530737    1.033960
C       -0.624316    3.777271    0.237612
H        1.991300   -3.663423    4.634923
C        3.116614   -4.306781    2.929187
H        2.291987    0.028950    4.080050
C        0.504168   -1.086166    4.431770
C        2.567325   -1.139747    5.857686
H        4.251298   -4.671751    1.150363
H        4.177559   -1.287772   -0.220099
C        6.145592   -1.673278    0.514119
C        4.767462   -3.236464   -0.863631
H        1.817166    4.976945   -3.999190
H        3.724906    0.100966   -2.219382
H        5.420443    0.023046   -2.735820
H        4.214383    0.824722   -3.763634
H        5.855776    2.854479   -3.730277
H        6.910979    2.061528   -2.557192
H        6.216079    3.654240   -2.193827
H        2.043430    5.769011    1.273658
H        0.407237    5.652539    1.947835
H        0.649027    6.270657    0.304589
H       -1.078695    4.482766   -0.469796
H       -1.197499    3.829183    1.171860
H       -0.742066    2.769115   -0.176446
H        3.013670   -5.362936    3.166068
H        0.086590   -0.940534    3.430700
H        0.072308   -0.326856    5.095852
H        0.181841   -2.070734    4.793988
H        2.243649   -2.092450    6.293595
H        2.185523   -0.337381    6.499659
H        3.661748   -1.118432    5.895786
H        6.166705   -0.776327    1.139336
H        6.670091   -1.436227   -0.419725
H        6.709369   -2.463735    1.025430
H        5.455997   -4.043256   -0.582391
H        5.135691   -2.812190   -1.805179
H        3.783125   -3.673616   -1.051860
H        0.633918    0.435972    1.592845
C        0.977473   -0.290146   -1.380181
C        0.872130    0.483077   -2.533449
C        1.481552   -1.570722   -1.579052
C        1.246222    0.039917   -3.794807
C        1.853841   -2.067866   -2.824849
C        1.738532   -1.250762   -3.939816
H       -1.446606    0.279064    1.409607
F        1.593933   -2.413636   -0.535370
F        2.296153   -3.320219   -2.972664
F        2.095032   -1.701821   -5.142100
F        1.117919    0.820532   -4.870206
F        0.309904    1.699358   -2.471662
161
Int-4-diFB-H24.log
Zn       -2.667550    0.124745    0.143248
N       -3.788395    1.455259    1.074529
C       -5.072137    1.231706    1.341965
C       -5.751220    0.031322    1.070813
H       -6.788001    0.005479    1.386518
C       -5.920410    2.350305    1.914829
H       -5.380560    2.943382    2.656200
H       -6.830854    1.951003    2.367493
H       -6.215141    3.033916    1.108818
C       -3.247526    2.765973    1.283383
C       -2.483352    3.029432    2.439291
C       -1.965465    4.316225    2.606371
H       -1.382104    4.549757    3.492523
C       -2.176652    5.310102    1.658506
H       -1.764323    6.304597    1.810926
C       -2.901917    5.023409    0.510729
H       -3.042440    5.798409   -0.239078
C       -3.443852    3.754867    0.299237
C       -2.236110    1.952887    3.492304
H       -2.146071    0.995420    2.962584
C       -0.938103    2.169963    4.277051
H       -0.077845    2.321188    3.614502
H       -0.732859    1.296023    4.905564
H       -1.007977    3.035049    4.947463
C       -3.410014    1.823220    4.473548
H       -3.612412    2.783350    4.964891
H       -3.173515    1.088304    5.252321
H       -4.325799    1.491648    3.975668
C       -4.175070    3.453556   -1.003288
H       -4.760066    2.537679   -0.865967
C       -5.154781    4.559703   -1.409920
H       -5.853634    4.798194   -0.599529
H       -5.738435    4.243352   -2.281815
H       -4.635018    5.484513   -1.685775
C       -3.164597    3.184995   -2.127858
H       -2.544711    4.071421   -2.312304
H       -3.682256    2.930505   -3.061244
H       -2.488133    2.358750   -1.875855
N       -4.085851   -1.242108   -0.127662
C       -5.315630   -1.091322    0.339740
C       -6.350353   -2.161262    0.063543
H       -6.036080   -3.119058    0.491329
H       -6.463109   -2.319244   -1.014208
H       -7.320572   -1.890390    0.484375
C       -3.779720   -2.341732   -0.996006
C       -3.837681   -2.143544   -2.390861
C       -3.507435   -3.207649   -3.231019
H       -3.544960   -3.068757   -4.309336
C       -3.119461   -4.438074   -2.718654
H       -2.865131   -5.253544   -3.390937
C       -3.042824   -4.611174   -1.343740
H       -2.722393   -5.571037   -0.942649
C       -3.360320   -3.575092   -0.463162
C       -4.246319   -0.813679   -3.012545
H       -4.425588   -0.097435   -2.201993
C       -3.129998   -0.243420   -3.897215
H       -2.203881   -0.108262   -3.326588
H       -3.426158    0.729942   -4.307418
H       -2.909813   -0.908919   -4.740873
C       -5.554392   -0.944028   -3.803692
H       -5.441121   -1.640031   -4.643561
H       -5.854723    0.027863   -4.212700
H       -6.371445   -1.312840   -3.172652
C       -3.194035   -3.798951    1.032308
H       -3.581815   -2.916500    1.553563
C       -3.971659   -5.021255    1.535422
H       -5.036243   -4.960669    1.281719
H       -3.887318   -5.103651    2.625234
H       -3.581788   -5.950737    1.103859
C       -1.705922   -3.928301    1.382203
H       -1.256130   -4.793813    0.878653
H       -1.570696   -4.061967    2.462264
H       -1.147246   -3.036295    1.075008
Pd       -0.135534    0.174406    0.134329
H       -1.426923   -0.135088   -0.956646
Zn        2.594611   -0.019994    0.041561
N        3.714552    1.593983    0.089580
N        3.421490   -0.943017    1.612218
C        4.516504    1.855055    1.117586
C        3.747632    2.459454   -1.055515
C        4.303551   -0.337894    2.386939
C        3.050988   -2.311060    1.807648
C        4.739638    0.991316    2.201552
C        5.306254    3.147228    1.119880
C        4.714965    2.222414   -2.053172
C        2.795575    3.483033   -1.200314
C        4.923106   -1.054333    3.570578
C        2.091901   -2.667394    2.776354
C        3.590574   -3.278914    0.931502
H        5.431309    1.355578    2.954014
H        6.066459    3.129210    0.330364
H        5.806001    3.297733    2.078914
H        4.658514    4.004804    0.914975
C        4.714048    3.031715   -3.188425
C        5.719218    1.081721   -1.939936
C        2.840930    4.274780   -2.349934
C        1.704849    3.734548   -0.169456
H        4.786851   -2.136456    3.524445
H        4.465763   -0.689755    4.497672
H        5.992563   -0.831785    3.624370
C        1.689984   -4.003975    2.851579
C        1.487845   -1.663676    3.751183
C        3.161292   -4.600040    1.051183
C        4.642577   -2.903684   -0.104754
H        5.448141    2.856452   -3.971972
C        3.788242    4.056539   -3.339248
H        5.724702    0.731510   -0.901773
C        5.289543   -0.100165   -2.819922
C        7.149990    1.515026   -2.278613
H        2.111701    5.073060   -2.474269
H        1.830327    3.005953    0.639493
C        1.801237    5.134855    0.448740
C        0.315890    3.516879   -0.782257
H        0.950664   -4.295318    3.595254
C        2.213559   -4.965735    2.000105
H        1.893780   -0.672623    3.517308
C       -0.037057   -1.581325    3.613388
C        1.855512   -2.004319    5.202892
H        3.568224   -5.357755    0.386687
H        4.504988   -1.844471   -0.352360
C        6.053535   -3.046597    0.481648
C        4.515433   -3.688434   -1.413107
H        3.803519    4.680076   -4.229760
H        4.285211   -0.453064   -2.556006
H        5.988789   -0.939518   -2.710628
H        5.269017    0.190187   -3.877558
H        7.254065    1.789402   -3.334835
H        7.849645    0.693820   -2.084291
H        7.461795    2.377151   -1.677567
H        2.766537    5.297869    0.942501
H        1.008262    5.272335    1.194288
H        1.680886    5.914926   -0.313064
H        0.107055    4.263759   -1.560053
H       -0.463347    3.602815   -0.015696
H        0.236535    2.523853   -1.241957
H        1.887225   -5.999964    2.076425
H       -0.335174   -1.338937    2.587218
H       -0.436729   -0.803406    4.275523
H       -0.512503   -2.529319    3.892583
H        1.397991   -2.953112    5.508725
H        1.489963   -1.225610    5.882932
H        2.936956   -2.100951    5.342038
H        6.182512   -2.422698    1.373537
H        6.809471   -2.745990   -0.254009
H        6.249842   -4.087704    0.766854
H        4.774838   -4.746334   -1.285784
H        5.201434   -3.275431   -2.161639
H        3.497855   -3.628912   -1.816288
H        0.700423    0.792761    1.502086
C        1.472190   -0.936228   -1.323068
C        1.276453   -0.409948   -2.601557
C        0.935190   -2.228992   -1.133428
C        0.643274   -1.063884   -3.647410
C        0.275364   -2.935359   -2.138974
C        0.152258   -2.332216   -3.379564
H       -0.152334    1.037038    1.571852
F        1.742646    0.830906   -2.870010
H        0.530643   -0.604930   -4.623794
H       -0.151526   -3.918619   -1.968103
H        1.041166   -2.710106   -0.162590
F       -0.460984   -2.996957   -4.378301
161
Int-4-diFB-H26.log
Zn       -2.739587   -0.020980    0.151217
N       -3.816148    1.124246    1.347584
C       -5.095474    0.874622    1.611851
C       -5.814929   -0.229449    1.123482
H       -6.841531   -0.301176    1.464469
C       -5.894508    1.863608    2.438151
H       -5.306693    2.296121    3.250556
H       -6.785080    1.386262    2.853489
H       -6.223165    2.693387    1.800124
C       -3.239367    2.364833    1.772796
C       -2.397664    2.392437    2.904791
C       -1.822014    3.612942    3.265154
H       -1.174081    3.665417    4.135280
C       -2.056439    4.768919    2.529853
H       -1.598798    5.708098    2.831625
C       -2.870700    4.718593    1.407145
H       -3.035915    5.623454    0.826968
C       -3.471597    3.524052    1.006476
C       -2.128562    1.132787    3.724223
H       -2.053229    0.297391    3.015142
C       -0.813875    1.189468    4.509039
H        0.037557    1.455429    3.872034
H       -0.607660    0.210013    4.956235
H       -0.863865    1.912550    5.332207
C       -3.279813    0.812755    4.688809
H       -3.467666    1.658622    5.362197
H       -3.025854   -0.058525    5.304259
H       -4.207885    0.581253    4.158809
C       -4.311849    3.488349   -0.265385
H       -4.925327    2.581526   -0.248000
C       -5.269633    4.679219   -0.381311
H       -5.890916    4.786470    0.515625
H       -5.933765    4.545385   -1.242712
H       -4.732097    5.622868   -0.529941
C       -3.410909    3.398213   -1.504925
H       -2.778369    4.290176   -1.592719
H       -4.016622    3.318333   -2.416516
H       -2.743854    2.527929   -1.459774
N       -4.217135   -1.254533   -0.366825
C       -5.429581   -1.181882    0.160684
C       -6.496368   -2.154381   -0.295557
H       -6.195845   -3.185092   -0.077994
H       -6.638628   -2.089209   -1.379508
H       -7.449331   -1.955326    0.198436
C       -3.954392   -2.177280   -1.431113
C       -4.019362   -1.721640   -2.762468
C       -3.726292   -2.620271   -3.790242
H       -3.786744   -2.284387   -4.823995
C       -3.359499   -3.931370   -3.518697
H       -3.138671   -4.618595   -4.332145
C       -3.275229   -4.359063   -2.199707
H       -2.976540   -5.383898   -1.988408
C       -3.568390   -3.499928   -1.139784
C       -4.397419   -0.288946   -3.116582
H       -4.552506    0.263002   -2.182155
C       -3.270686    0.411797   -3.886589
H       -2.334522    0.400093   -3.316465
H       -3.537237    1.455960   -4.090800
H       -3.083337   -0.078021   -4.850420
C       -5.713026   -0.233272   -3.903520
H       -5.624367   -0.757889   -4.862608
H       -5.990077    0.806111   -4.115587
H       -6.535239   -0.695947   -3.345247
C       -3.418372   -3.993995    0.291411
H       -3.872034   -3.250513    0.955646
C       -4.130313   -5.329371    0.536086
H       -5.187968   -5.285075    0.250445
H       -4.075737   -5.597586    1.597332
H       -3.667117   -6.145393   -0.030901
C       -1.933397   -4.093850    0.660774
H       -1.421671   -4.835661    0.034382
H       -1.812759   -4.397328    1.707813
H       -1.420319   -3.135676    0.520749
Pd       -0.204194    0.156619    0.071488
H       -1.504959   -0.250386   -0.961929
Zn        2.570975   -0.022002   -0.054086
N        3.535606    1.709454    0.011469
N        3.514539   -0.886303    1.467881
C        4.275888    2.040799    1.061737
C        3.532818    2.586018   -1.126302
C        4.270294   -0.177236    2.296141
C        3.439006   -2.307373    1.643942
C        4.535348    1.198374    2.157570
C        4.957796    3.392691    1.089483
C        4.487458    2.374121   -2.139601
C        2.570304    3.604672   -1.241251
C        4.937568   -0.860074    3.473071
C        2.584679   -2.865756    2.611328
C        4.200782   -3.129131    0.786822
H        5.144918    1.633027    2.941031
H        5.710322    3.452291    0.294997
H        5.450489    3.561776    2.048892
H        4.243659    4.200643    0.907973
C        4.462369    3.199005   -3.264087
C        5.518601    1.255670   -2.055959
C        2.589127    4.409793   -2.381411
C        1.493248    3.832435   -0.190179
H        5.470081   -1.760993    3.153423
H        4.192266   -1.174703    4.210061
H        5.643532   -0.186624    3.962806
C        2.555727   -4.255057    2.749031
C        1.640719   -2.021094    3.458339
C        4.142861   -4.510636    0.967852
C        5.061539   -2.530650   -0.321225
H        5.189535    3.042095   -4.058532
C        3.523652    4.214413   -3.388617
H        5.461877    0.811884   -1.055560
C        5.201380    0.150291   -3.071453
C        6.951254    1.768805   -2.242757
H        1.849512    5.201476   -2.485162
H        1.666183    3.128972    0.632266
C        1.528194    5.250958    0.393046
C        0.103600    3.539772   -0.767488
H        1.900681   -4.703254    3.493368
C        3.336412   -5.074778    1.948435
H        1.902184   -0.965208    3.320969
C        0.199612   -2.207378    2.967068
C        1.730862   -2.340770    4.956049
H        4.728282   -5.162332    0.325219
H        4.551978   -1.627105   -0.680362
C        6.440042   -2.094710    0.192256
C        5.211534   -3.456243   -1.531675
H        3.518623    4.849865   -4.270801
H        4.198038   -0.263345   -2.912613
H        5.928158   -0.668310   -2.991098
H        5.241264    0.537028   -4.097161
H        7.108897    2.172831   -3.249813
H        7.669111    0.952474   -2.098252
H        7.190178    2.561386   -1.524212
H        2.497738    5.488422    0.845877
H        0.756816    5.355574    1.165968
H        1.329513    6.004459   -0.378873
H       -0.142897    4.247356   -1.570743
H       -0.662942    3.628000    0.011864
H        0.050023    2.527261   -1.186397
H        3.304551   -6.154202    2.074348
H        0.103187   -1.927362    1.912009
H       -0.495350   -1.589426    3.550011
H       -0.110106   -3.255259    3.067042
H        1.363960   -3.350972    5.172849
H        1.113650   -1.639008    5.529956
H        2.757413   -2.275707    5.334098
H        6.360344   -1.331070    0.973327
H        7.037944   -1.672684   -0.625878
H        6.986891   -2.952103    0.604617
H        5.838692   -4.327444   -1.307237
H        5.691759   -2.916250   -2.355482
H        4.237537   -3.815113   -1.882529
H        0.684769    0.808256    1.403648
C        1.444905   -0.858613   -1.475786
C        1.132445   -0.222940   -2.681014
C        0.935582   -2.159054   -1.406445
C        0.406434   -0.782371   -3.722440
C        0.191795   -2.787023   -2.396232
C       -0.072701   -2.078949   -3.562967
H       -0.164865    0.996579    1.530474
F        1.175735   -2.881381   -0.287128
F        1.573807    1.042346   -2.865539
H        0.215290   -0.201930   -4.619521
H       -0.669890   -2.538063   -4.345918
H       -0.184837   -3.792349   -2.236797
161
Int-4-diFB-H35.log
Zn       -2.653763    0.015328    0.205021
N       -3.785259    1.268820    1.226738
C       -5.047113    0.979781    1.540875
C       -5.695002   -0.229283    1.239502
H       -6.711710   -0.313703    1.606318
C       -5.907609    2.032620    2.212371
H       -5.351082    2.619002    2.946606
H       -6.769315    1.570921    2.699867
H       -6.283331    2.734265    1.457270
C       -3.297285    2.597704    1.451400
C       -2.474991    2.864834    2.566480
C       -2.006238    4.169427    2.740892
H       -1.378809    4.404875    3.595615
C       -2.323629    5.179973    1.841461
H       -1.949164    6.188353    2.000554
C       -3.111142    4.893563    0.735547
H       -3.339077    5.683396    0.023593
C       -3.605998    3.606921    0.517510
C       -2.115012    1.773506    3.571076
H       -1.987502    0.841637    3.004709
C       -0.801796    2.049396    4.311209
H        0.020793    2.272956    3.621794
H       -0.516689    1.173556    4.905256
H       -0.898798    2.889194    5.009797
C       -3.234849    1.535444    4.594311
H       -3.476839    2.463360    5.127839
H       -2.917824    0.792368    5.335971
H       -4.147712    1.160411    4.123046
C       -4.410369    3.314004   -0.743268
H       -4.939664    2.365489   -0.603388
C       -5.467525    4.383083   -1.040886
H       -6.118694    4.559083   -0.176628
H       -6.094913    4.067431   -1.882085
H       -5.012997    5.341596   -1.317021
C       -3.468994    3.136601   -1.942641
H       -2.904963    4.058354   -2.132969
H       -4.037262    2.891205   -2.848328
H       -2.739805    2.334940   -1.769805
N       -4.053402   -1.358775   -0.119062
C       -5.260338   -1.288192    0.416218
C       -6.267125   -2.379352    0.122556
H       -5.884133   -3.352360    0.448276
H       -6.446165   -2.455821   -0.955283
H       -7.216814   -2.187668    0.625819
C       -3.742681   -2.390861   -1.064582
C       -3.888082   -2.121964   -2.439931
C       -3.550662   -3.121660   -3.354364
H       -3.668809   -2.930244   -4.419403
C       -3.060234   -4.349304   -2.931431
H       -2.798988   -5.116025   -3.656755
C       -2.889598   -4.586438   -1.574305
H       -2.474491   -5.537347   -1.247984
C       -3.221488   -3.621760   -0.622534
C       -4.377788   -0.778401   -2.964999
H       -4.564136   -0.122507   -2.106241
C       -3.309564   -0.108307   -3.839672
H       -2.372581    0.030562   -3.287556
H       -3.653762    0.874517   -4.183823
H       -3.083799   -0.710704   -4.727683
C       -5.700589   -0.916829   -3.729226
H       -5.582330   -1.550290   -4.616576
H       -6.054729    0.064883   -4.065290
H       -6.482102   -1.362895   -3.102964
C       -2.963101   -3.909918    0.849217
H       -3.391047   -3.089640    1.436536
C       -3.624949   -5.211757    1.316642
H       -4.702713   -5.215501    1.115496
H       -3.480853   -5.345488    2.395063
H       -3.191244   -6.085264    0.815877
C       -1.453480   -3.941428    1.123142
H       -0.965334   -4.737148    0.547341
H       -1.254321   -4.118763    2.187348
H       -0.982304   -2.992918    0.838804
Pd       -0.127772    0.172355    0.112475
H       -1.423947   -0.316638   -0.892798
Zn        2.612741    0.082940    0.021851
N        3.583458    1.790553   -0.084373
N        3.527455   -0.628282    1.632794
C        4.386404    2.200636    0.888796
C        3.504630    2.522542   -1.314801
C        4.344720    0.121222    2.354405
C        3.323182   -2.015841    1.923164
C        4.675999    1.458372    2.047547
C        5.098700    3.527754    0.741211
C        4.415715    2.211377   -2.345963
C        2.484336    3.472386   -1.515082
C        4.986065   -0.440747    3.606478
C        2.399543   -2.424063    2.904259
C        3.997088   -2.966785    1.122804
H        5.338098    1.942910    2.756758
H        5.847270    3.465096   -0.057363
H        5.604265    3.807516    1.667588
H        4.401269    4.321932    0.459884
C        4.285487    2.863635   -3.572080
C        5.512830    1.168847   -2.168180
C        2.401842    4.106067   -2.757399
C        1.464897    3.819670   -0.438697
H        5.157391   -1.517267    3.532171
H        4.325265   -0.267933    4.463849
H        5.935449    0.059669    3.811077
C        2.187171   -3.793497    3.088331
C        1.607273   -1.442946    3.758994
C        3.753877   -4.320726    1.349750
C        4.979477   -2.534600    0.039890
H        4.975276    2.625933   -4.379422
C        3.288590    3.807547   -3.782197
H        5.530874    0.867539   -1.114771
C        5.216453   -0.084932   -3.001792
C        6.900327    1.727103   -2.507353
H        1.621050    4.845178   -2.925389
H        1.665448    3.187293    0.433577
C        1.575023    5.283421    0.008108
C        0.036597    3.523682   -0.911373
H        1.476968   -4.124157    3.843674
C        2.857119   -4.737883    2.326336
H        1.905207   -0.425046    3.479974
C        0.102618   -1.576961    3.493507
C        1.888768   -1.633474    5.256197
H        4.263962   -5.066136    0.746047
H        4.654303   -1.555757   -0.333926
C        6.390218   -2.348934    0.614303
C        5.007475   -3.480285   -1.163836
H        3.201811    4.306886   -4.743840
H        4.247454   -0.525054   -2.736307
H        5.993605   -0.843719   -2.844119
H        5.191111    0.152518   -4.072459
H        6.981853    1.988769   -3.568927
H        7.673321    0.980372   -2.291491
H        7.126001    2.627800   -1.924768
H        2.569193    5.519617    0.404459
H        0.837212    5.492924    0.792261
H        1.378786    5.967444   -0.826709
H       -0.245760    4.172189   -1.751355
H       -0.680773    3.694280   -0.099813
H       -0.070145    2.481360   -1.238306
H        2.676875   -5.797965    2.485102
H       -0.133658   -1.403842    2.437039
H       -0.460454   -0.849347    4.090514
H       -0.257368   -2.577369    3.762868
H        1.512970   -2.602231    5.606881
H        1.386747   -0.853430    5.841256
H        2.959498   -1.596026    5.482969
H        6.407034   -1.595240    1.409347
H        7.084979   -2.024915   -0.170389
H        6.763925   -3.292124    1.032005
H        5.454654   -4.450172   -0.915514
H        5.612179   -3.042112   -1.965815
H        3.999538   -3.655821   -1.557010
H        0.725495    0.943686    1.400788
C        1.555677   -0.910261   -1.329471
C        1.181598   -0.327939   -2.557468
C        1.226022   -2.265732   -1.122814
C        0.515076   -1.086217   -3.509897
C        0.573514   -2.982408   -2.114649
C        0.191594   -2.420147   -3.322416
H       -0.132409    1.123768    1.499774
H        1.403873    0.713215   -2.786003
H       -0.340848   -2.991875   -4.074533
H        1.481684   -2.780646   -0.198553
F        0.304333   -4.289194   -1.908031
F        0.156756   -0.506522   -4.676310
161
Int-4-diFB-H46.log
Zn       -2.653856    0.024512    0.163512
N       -3.836947    1.237181    1.173948
C       -5.105609    0.928816    1.429621
C       -5.717049   -0.292530    1.098468
H       -6.749808   -0.392078    1.412794
C       -6.013657    1.968260    2.057196
H       -5.503551    2.560151    2.820188
H       -6.894450    1.495715    2.497901
H       -6.356504    2.666657    1.283554
C       -3.364639    2.561950    1.448891
C       -2.612253    2.806037    2.617310
C       -2.155567    4.105920    2.846905
H       -1.583200    4.323394    3.744105
C       -2.413449    5.133484    1.947486
H       -2.049416    6.138061    2.148914
C       -3.125436    4.868142    0.786576
H       -3.304083    5.670633    0.074428
C       -3.607601    3.586915    0.513775
C       -2.310311    1.691498    3.614971
H       -2.167238    0.770231    3.034807
C       -1.028638    1.936150    4.418303
H       -0.172234    2.153908    3.769333
H       -0.785955    1.048036    5.013127
H       -1.143370    2.768322    5.123206
C       -3.478158    1.446609    4.581344
H       -3.732956    2.366738    5.122340
H       -3.204324    0.684649    5.320857
H       -4.373539    1.093504    4.061904
C       -4.325446    3.319377   -0.803190
H       -4.837402    2.353984   -0.726808
C       -5.389514    4.373833   -1.127544
H       -6.100391    4.497621   -0.302191
H       -5.951889    4.079525   -2.020917
H       -4.943046    5.353787   -1.332525
C       -3.307326    3.207494   -1.947012
H       -2.759574    4.150279   -2.071594
H       -3.811277    2.978300   -2.894197
H       -2.568504    2.419989   -1.753123
N       -3.989077   -1.408769   -0.166198
C       -5.223094   -1.350351    0.309035
C       -6.201101   -2.454004   -0.031328
H       -5.813356   -3.425763    0.289420
H       -6.345920   -2.514922   -1.115318
H       -7.169294   -2.285338    0.444051
C       -3.621530   -2.436162   -1.097752
C       -3.738217   -2.174226   -2.478977
C       -3.331838   -3.156760   -3.382739
H       -3.411607   -2.965802   -4.450851
C       -2.818879   -4.370577   -2.945034
H       -2.512286   -5.125666   -3.664824
C       -2.691840   -4.606936   -1.583206
H       -2.277760   -5.553503   -1.241037
C       -3.078365   -3.651918   -0.640014
C       -4.286472   -0.859137   -3.020456
H       -4.547462   -0.219467   -2.169191
C       -3.232850   -0.117261   -3.853658
H       -2.332364    0.087172   -3.262947
H       -3.633040    0.838964   -4.213187
H       -2.930858   -0.705426   -4.728713
C       -5.566195   -1.076754   -3.838620
H       -5.369985   -1.689499   -4.726568
H       -5.971268   -0.116610   -4.179195
H       -6.341352   -1.581601   -3.250514
C       -2.873492   -3.952663    0.838060
H       -3.247159   -3.097370    1.412795
C       -3.649208   -5.198220    1.286961
H       -4.721901   -5.113218    1.079297
H       -3.525429   -5.355996    2.364682
H       -3.284362   -6.097733    0.776733
C       -1.381171   -4.116116    1.153954
H       -0.953662   -4.970239    0.614594
H       -1.230367   -4.292483    2.225921
H       -0.806374   -3.229277    0.867433
Pd       -0.140623    0.332404    0.076976
H       -1.421201   -0.132369   -0.962452
Zn        2.564456    0.055227    0.056634
N        3.627962    1.731456    0.011839
N        3.445604   -0.753095    1.629440
C        4.448520    2.065075    0.996875
C        3.595260    2.508879   -1.190656
C        4.301504   -0.066315    2.374302
C        3.206091   -2.139447    1.909354
C        4.697469    1.263468    2.125428
C        5.229914    3.357720    0.901559
C        4.483266    2.172649   -2.234390
C        2.634756    3.525655   -1.358750
C        4.929399   -0.722992    3.586679
C        2.299860   -2.526003    2.913429
C        3.848242   -3.102502    1.101938
H        5.381857    1.685523    2.852391
H        5.971965    3.289674    0.097467
H        5.752051    3.570959    1.836405
H        4.575123    4.199133    0.657913
C        4.386781    2.863438   -3.442423
C        5.522011    1.066630   -2.088466
C        2.584633    4.195201   -2.584033
C        1.643722    3.907280   -0.266628
H        5.274354   -1.735160    3.357435
H        4.193615   -0.808986    4.392865
H        5.771999   -0.134189    3.954626
C        2.090810   -3.890433    3.129497
C        1.500107   -1.522270    3.734575
C        3.615800   -4.451534    1.364159
C        4.770694   -2.687621   -0.038943
H        5.059199    2.607605   -4.258975
C        3.446110    3.869554   -3.622601
H        5.506311    0.718360   -1.049718
C        5.181628   -0.133977   -2.981511
C        6.940765    1.570604   -2.380983
H        1.850214    4.985401   -2.727339
H        1.811993    3.242841    0.588503
C        1.846068    5.351295    0.211557
C        0.195533    3.710831   -0.732623
H        1.392569   -4.206125    3.902403
C        2.749239   -4.849196    2.375033
H        1.853153   -0.514322    3.485979
C        0.013817   -1.598102    3.363383
C        1.665836   -1.727720    5.246439
H        4.107153   -5.208673    0.759095
H        4.415497   -1.720112   -0.415575
C        6.211917   -2.477099    0.443072
C        4.735198   -3.656467   -1.224028
H        3.385974    4.399281   -4.570042
H        4.185250   -0.532149   -2.755920
H        5.914727   -0.938194   -2.837756
H        5.196149    0.147077   -4.041890
H        7.050730    1.879832   -3.427219
H        7.672473    0.776380   -2.192319
H        7.201974    2.429146   -1.751564
H        2.857676    5.520427    0.597516
H        1.133885    5.585967    1.011809
H        1.678427    6.065036   -0.604395
H       -0.051734    4.391582   -1.558172
H       -0.505311    3.909794    0.087276
H        0.019644    2.683573   -1.077241
H        2.577285   -5.906202    2.562347
H       -0.137326   -1.431889    2.290380
H       -0.560627   -0.840157    3.909547
H       -0.400698   -2.581614    3.616047
H        1.228523   -2.680582    5.567600
H        1.152733   -0.929296    5.795959
H        2.717214   -1.730365    5.554143
H        6.273444   -1.693149    1.205870
H        6.857222   -2.180535   -0.393504
H        6.615258   -3.403311    0.871396
H        5.213090   -4.614648   -0.986974
H        5.278666   -3.225137   -2.072651
H        3.705965   -3.855310   -1.542893
H        0.681213    1.022057    1.424184
C        1.493829   -0.612037   -1.483395
C        1.256699    0.178988   -2.629700
C        1.029496   -1.924486   -1.580199
C        0.617480   -0.307434   -3.767666
C        0.376423   -2.467810   -2.677617
C        0.186295   -1.625175   -3.759219
H       -0.187327    1.155415    1.542204
H        0.443860    0.314731   -4.640097
H        0.007309   -3.487944   -2.678042
F       -0.442109   -2.111763   -4.848075
H        1.588894    1.215986   -2.637378
F        1.223038   -2.759376   -0.532267
161
Int-4.log
Zn       -2.766404    0.006320    0.274495
N       -3.991473    1.251817    1.172350
C       -5.267883    0.947271    1.404931
C       -5.876439   -0.273768    1.074331
H       -6.918861   -0.364707    1.358273
C       -6.183916    1.994925    2.007099
H       -5.676570    2.608322    2.754829
H       -7.057953    1.523541    2.462421
H       -6.538407    2.671997    1.220134
C       -3.532765    2.592418    1.382058
C       -2.746254    2.893003    2.514357
C       -2.272982    4.199499    2.656705
H       -1.669664    4.461704    3.520922
C       -2.555140    5.178625    1.711389
H       -2.177045    6.189307    1.845328
C       -3.316368    4.860636    0.595354
H       -3.520294    5.628174   -0.147547
C       -3.813982    3.570187    0.406807
C       -2.431317    1.831850    3.565963
H       -2.257139    0.887428    3.032480
C       -1.169656    2.138782    4.379086
H       -0.304170    2.344673    3.738482
H       -0.922446    1.281656    5.016111
H       -1.314678    2.999102    5.043602
C       -3.608994    1.604273    4.524792
H       -3.892775    2.542106    5.018791
H       -3.329948    0.883713    5.302726
H       -4.487180    1.207056    4.008333
C       -4.594097    3.237335   -0.860703
H       -5.144258    2.305773   -0.693876
C       -5.625027    4.311142   -1.225619
H       -6.289656    4.535893   -0.383186
H       -6.241222    3.970791   -2.065451
H       -5.147272    5.248510   -1.533174
C       -3.637834    2.987879   -2.035019
H       -3.068973    3.894765   -2.274151
H       -4.196962    2.689619   -2.930840
H       -2.912027    2.196846   -1.807314
N       -4.105816   -1.413431   -0.096812
C       -5.357913   -1.347161    0.320279
C       -6.317752   -2.461668   -0.035256
H       -5.971747   -3.415763    0.377589
H       -6.369297   -2.588186   -1.122022
H       -7.320472   -2.257080    0.345020
C       -3.667161   -2.487124   -0.937881
C       -3.590803   -2.280674   -2.328617
C       -3.082135   -3.308494   -3.126244
H       -3.017622   -3.167529   -4.203488
C       -2.646423   -4.503031   -2.570105
H       -2.242162   -5.286186   -3.205937
C       -2.712523   -4.684670   -1.194174
H       -2.349055   -5.614421   -0.763452
C       -3.218762   -3.690002   -0.357674
C       -4.037074   -0.982206   -2.988733
H       -4.348875   -0.287580   -2.199326
C       -2.890820   -0.320279   -3.765096
H       -2.033572   -0.117197   -3.112058
H       -3.220371    0.631856   -4.198565
H       -2.541430   -0.956109   -4.587324
C       -5.249856   -1.209686   -3.900530
H       -5.002333   -1.888903   -4.725132
H       -5.586663   -0.261905   -4.336936
H       -6.090281   -1.647294   -3.349073
C       -3.209600   -3.888135    1.151176
H       -3.896799   -3.159658    1.595220
C       -3.682481   -5.281325    1.578412
H       -4.662613   -5.524038    1.150948
H       -3.764525   -5.332044    2.670112
H       -2.979446   -6.063188    1.269183
C       -1.810708   -3.591213    1.705548
H       -1.067618   -4.284444    1.291988
H       -1.795877   -3.684112    2.798692
H       -1.489203   -2.575388    1.445300
Pd       -0.219981    0.277158    0.255733
H       -1.469561   -0.378874   -0.708233
Zn        2.455401    0.273690    0.177016
N        3.343757    1.999201   -0.204755
N        3.513839   -0.213328    1.780807
C        4.100482    2.586532    0.713876
C        3.259545    2.593937   -1.509617
C        4.250972    0.698480    2.403754
C        3.538106   -1.565028    2.260583
C        4.434708    2.020621    1.957404
C        4.714022    3.937293    0.412338
C        4.193877    2.202790   -2.488154
C        2.237547    3.512065   -1.810132
C        4.984945    0.323463    3.675127
C        2.740055   -1.951192    3.351700
C        4.340158   -2.503267    1.578165
H        5.040356    2.646293    2.602259
H        5.445348    3.846696   -0.398809
H        5.218859    4.341787    1.291663
H        3.956682    4.650440    0.075509
C        4.083811    2.743212   -3.769451
C        5.299828    1.195924   -2.196485
C        2.172874    4.031760   -3.104114
C        1.186663    3.927833   -0.790259
H        5.580989   -0.582831    3.530206
H        4.275863    0.112131    4.481675
H        5.643593    1.132494    3.996399
C        2.811808   -3.274768    3.790772
C        1.747464   -1.003755    4.013446
C        4.384007   -3.811667    2.058882
C        5.129197   -2.111115    0.332929
H        4.793408    2.444447   -4.538621
C        3.083181    3.653703   -4.081093
H        5.289330    0.975635   -1.123010
C        5.049762   -0.121301   -2.941997
C        6.689899    1.749673   -2.532273
H        1.386421    4.741588   -3.353103
H        1.421077    3.435712    0.160626
C        1.173291    5.441788   -0.542426
C       -0.205616    3.458539   -1.226775
H        2.201593   -3.590776    4.634290
C        3.636785   -4.197059    3.164881
H        1.941352    0.011467    3.647335
C        0.321810   -1.382871    3.592955
C        1.860924   -0.982943    5.542696
H        5.001484   -4.549799    1.554656
H        4.554592   -1.333554   -0.187528
C        6.492903   -1.500770    0.681732
C        5.299301   -3.267775   -0.656283
H        3.011421    4.065532   -5.084575
H        4.087019   -0.565121   -2.659528
H        5.840460   -0.848321   -2.717097
H        5.036051    0.036517   -4.027195
H        6.801875    1.936271   -3.606857
H        7.466067    1.033087   -2.238081
H        6.883638    2.692787   -2.008464
H        2.143743    5.812900   -0.193425
H        0.421595    5.689384    0.217072
H        0.916742    5.992435   -1.455579
H       -0.512839    3.957154   -2.155735
H       -0.950729    3.687955   -0.455099
H       -0.223594    2.376552   -1.407655
H        3.683367   -5.221982    3.524164
H        0.211538   -1.351771    2.503166
H       -0.412911   -0.694307    4.029448
H        0.077240   -2.399566    3.925437
H        1.568533   -1.944595    5.980468
H        1.194866   -0.218071    5.959663
H        2.880561   -0.763789    5.879608
H        6.389269   -0.590619    1.282231
H        7.039622   -1.235766   -0.232449
H        7.103132   -2.217111    1.246051
H        5.986379   -4.033842   -0.277768
H        5.718424   -2.895111   -1.597612
H        4.340207   -3.750160   -0.877762
H        0.551026    1.233721    1.466521
C        1.416286   -0.968495   -1.054942
C        1.159333   -0.643741   -2.386566
C        1.190114   -2.306350   -0.730537
C        0.725455   -1.560914   -3.335678
C        0.764850   -3.264129   -1.643668
C        0.535452   -2.884452   -2.959737
H       -0.318384    1.379148    1.526039
F        1.379557   -2.735548    0.525531
F        0.594275   -4.536152   -1.280490
F        0.156166   -3.782933   -3.861322
F        0.495992   -1.194956   -4.598087
F        1.323570    0.616352   -2.813437
12
m-difluorobenzene.log
C       -3.771096   -0.434149   -1.376690
C       -4.936145   -0.791600   -0.717736
C       -2.608444   -0.077430   -0.711788
H       -5.832955   -1.066733   -1.259355
C       -4.899199   -0.780257    0.667134
C       -2.621035   -0.081295    0.680381
C       -3.767355   -0.433001    1.387863
F       -6.015767   -1.122831    1.335810
F       -3.775760   -0.435590   -2.722505
H       -1.724255    0.193832   -1.278619
H       -1.721765    0.194603    1.223484
H       -3.794563   -0.441360    2.472237
179
P2PdHZn.log
Zn        2.104541    0.541124   -0.035809
N        3.354276    1.811973    0.968539
C        4.661808    1.906051    0.799963
C        5.362442    1.268469   -0.240000
H        6.414270    1.519268   -0.327191
C        5.485939    2.731726    1.769198
H        5.047202    3.714866    1.956516
H        6.510014    2.859779    1.411153
H        5.521716    2.209532    2.733691
C        2.666128    2.754761    1.786723
C        2.425150    4.048010    1.259643
C        1.613568    4.909944    1.995997
H        1.406714    5.908439    1.622553
C        1.058172    4.523170    3.213812
H        0.424861    5.213969    3.765184
C        1.338189    3.268404    3.729759
H        0.927294    2.979938    4.695777
C        2.148298    2.367693    3.031760
C        3.080333    4.503155   -0.050786
H        4.159188    4.324417    0.051991
C        2.625466    3.706819   -1.292457
H        3.190568    2.777188   -1.404486
H        2.786500    4.300952   -2.200656
H        1.564419    3.444909   -1.240050
C        2.934021    6.007433   -0.305673
H        1.894998    6.290047   -0.511621
H        3.529588    6.288184   -1.181147
H        3.287813    6.601540    0.544245
C        2.473131    1.014078    3.644776
H        3.116339    0.476099    2.938577
C        3.254698    1.174508    4.954911
H        4.169343    1.760241    4.805751
H        3.537658    0.194423    5.357114
H        2.653383    1.686796    5.716009
C        1.212152    0.170671    3.857124
H        0.527190    0.648930    4.569737
H        1.472826   -0.818649    4.257140
H        0.679183    0.032630    2.908148
N        3.650852   -0.158077   -1.169035
C        4.871125    0.356814   -1.191344
C        5.829320   -0.000652   -2.313327
H        5.645992   -0.992586   -2.730378
H        6.868518    0.063317   -1.980010
H        5.694286    0.727247   -3.123665
C        3.348007   -1.329808   -1.922810
C        3.854574   -2.575410   -1.470557
C        3.418725   -3.728981   -2.123287
H        3.776130   -4.701224   -1.797917
C        2.547907   -3.666764   -3.208565
H        2.230216   -4.581785   -3.703516
C        2.115019   -2.434951   -3.672103
H        1.469908   -2.386655   -4.547838
C        2.495154   -1.250183   -3.036554
C        4.929138   -2.647772   -0.375904
H        5.739731   -1.977200   -0.691023
C        4.484830   -2.165471    1.012813
H        4.150282   -1.125823    1.004507
H        5.326668   -2.239525    1.711999
H        3.675156   -2.785499    1.400489
C        5.562775   -4.036152   -0.243055
H        4.846540   -4.774056    0.140017
H        6.395491   -3.992165    0.467224
H        5.953921   -4.404365   -1.197737
C        2.048007    0.087568   -3.611047
H        2.367394    0.873727   -2.917770
C        2.744332    0.347196   -4.954173
H        3.834821    0.301143   -4.851554
H        2.478128    1.337318   -5.343148
H        2.449154   -0.399181   -5.702214
C        0.525717    0.197824   -3.755200
H        0.120797   -0.570173   -4.427866
H        0.257746    1.178224   -4.171527
H        0.037381    0.098554   -2.778362
Pd       -0.382257    0.078020    0.104903
H        0.592998    1.305207   -0.452677
P       -1.141647   -2.050190    0.956851
P       -2.408123    1.292676   -0.794322
C       -1.843758    2.921537   -1.584382
C       -2.717551    3.698354   -2.594673
C       -1.415499    3.871822   -0.443340
H       -0.925325    2.615973   -2.111562
C       -2.025004    4.973962   -3.090388
H       -3.671948    3.982583   -2.139669
H       -2.956771    3.086038   -3.462031
C       -0.767693    5.164893   -0.947200
H       -2.304728    4.156359    0.134308
H       -0.735644    3.356332    0.247754
C       -1.665125    5.903764   -1.935669
H       -2.678641    5.482500   -3.810408
H       -1.107453    4.702988   -3.634674
H       -0.524271    5.801242   -0.086261
H        0.181594    4.933413   -1.445695
H       -1.166886    6.808420   -2.306115
H       -2.586035    6.231667   -1.430053
C       -3.164182    0.155115   -2.128233
C       -4.450241   -0.556338   -1.661414
C       -3.364477    0.690540   -3.553594
H       -2.390293   -0.621262   -2.208989
C       -4.902346   -1.647825   -2.638122
H       -5.261627    0.178443   -1.558332
H       -4.307550   -1.006678   -0.669954
C       -3.768508   -0.427610   -4.519846
H       -4.150854    1.457776   -3.560246
H       -2.441697    1.160753   -3.913518
C       -5.054219   -1.115470   -4.062695
H       -5.847645   -2.081172   -2.287236
H       -4.165877   -2.463326   -2.637041
H       -3.892610   -0.015665   -5.529083
H       -2.955386   -1.166771   -4.578854
H       -5.321642   -1.930004   -4.746888
H       -5.881350   -0.390691   -4.094981
C       -3.876789    1.730533    0.298197
C       -3.478293    2.142332    1.728751
C       -4.925044    2.707092   -0.261269
H       -4.380821    0.761369    0.416763
C       -4.717216    2.242880    2.627981
H       -2.962829    3.110188    1.727043
H       -2.761702    1.418949    2.138996
C       -6.159349    2.784613    0.642047
H       -4.488432    3.711968   -0.324408
H       -5.217118    2.426554   -1.281551
C       -5.765198    3.200602    2.059615
H       -4.421098    2.551391    3.638815
H       -5.176656    1.247356    2.724106
H       -6.886589    3.490502    0.221730
H       -6.653526    1.801545    0.673915
H       -6.646987    3.229819    2.711417
H       -5.354872    4.221038    2.035478
C       -1.737412   -3.072228   -0.502259
C       -0.747659   -2.946525   -1.679215
C       -2.102613   -4.554240   -0.299014
H       -2.659507   -2.546454   -0.799064
C       -1.287665   -3.586815   -2.960631
H        0.205798   -3.425031   -1.416911
H       -0.506223   -1.891529   -1.851638
C       -2.679155   -5.166985   -1.580442
H       -1.200996   -5.119088   -0.028408
H       -2.813399   -4.682726    0.522559
C       -1.695139   -5.044585   -2.744316
H       -0.528592   -3.516160   -3.749550
H       -2.160285   -3.018227   -3.315271
H       -2.934012   -6.219641   -1.403956
H       -3.619197   -4.655770   -1.838638
H       -2.129723   -5.462790   -3.660862
H       -0.797388   -5.639769   -2.518689
C       -2.670670   -1.724753    2.006642
C       -3.797135   -2.770966    2.063743
C       -2.245526   -1.242628    3.410115
H       -3.102829   -0.847107    1.503942
C       -4.971152   -2.272036    2.912744
H       -3.440458   -3.719693    2.482423
H       -4.150927   -2.989977    1.047714
C       -3.433231   -0.832084    4.285890
H       -1.689146   -2.029892    3.933447
H       -1.553703   -0.396944    3.305857
C       -4.516232   -1.910664    4.327043
H       -5.758050   -3.035941    2.943738
H       -5.413356   -1.382750    2.436187
H       -3.077018   -0.607606    5.299280
H       -3.870042    0.095513    3.897106
H       -5.367887   -1.570656    4.929119
H       -4.121102   -2.812078    4.819686
C       -0.097172   -3.192192    2.028825
C       -0.791912   -4.327712    2.809093
C        1.102193   -3.758529    1.249605
H        0.317555   -2.494116    2.773916
C        0.189125   -5.056716    3.733220
H       -1.222071   -5.057019    2.113146
H       -1.620805   -3.945505    3.409425
C        2.070602   -4.507704    2.171780
H        0.750482   -4.459259    0.480105
H        1.618797   -2.949705    0.717228
C        1.371502   -5.621410    2.949463
H       -0.335591   -5.856736    4.270510
H        0.560817   -4.355041    4.495414
H        2.901323   -4.917942    1.582570
H        2.511947   -3.799781    2.889293
H        2.079682   -6.119583    3.623016
H        1.008835   -6.386883    2.247193
52
PCy3.log
P       -1.806312    0.751414    1.179366
C       -2.720340    2.039473    0.174465
C       -4.124867    1.766118   -0.389896
C       -2.684443    3.375954    0.941273
H       -2.054330    2.169110   -0.694979
C       -4.626276    2.944584   -1.234051
H       -4.836467    1.575615    0.423248
H       -4.112923    0.864128   -1.011069
C       -3.194919    4.539244    0.086796
H       -3.309485    3.301744    1.843385
H       -1.661615    3.580187    1.284126
C       -4.598865    4.257318   -0.450327
H       -5.640416    2.735713   -1.596961
H       -3.988135    3.045378   -2.124703
H       -3.187601    5.465509    0.674652
H       -2.508335    4.695481   -0.758135
H       -4.940703    5.086310   -1.082141
H       -5.302738    4.191376    0.392854
C       -2.653293    0.661923    2.846445
C       -4.186203    0.696876    2.968219
C       -2.064573   -0.525343    3.633337
H       -2.279711    1.572413    3.344176
C       -4.630136    0.683559    4.436431
H       -4.633700   -0.159176    2.447952
H       -4.582894    1.596550    2.485761
C       -2.523565   -0.527004    5.094007
H       -2.377179   -1.470561    3.165550
H       -0.968180   -0.497567    3.582506
C       -4.049501   -0.510498    5.194919
H       -5.725874    0.677371    4.492361
H       -4.295782    1.613071    4.921049
H       -2.113821   -1.402428    5.612980
H       -2.117298    0.360260    5.601379
H       -4.363544   -0.484681    6.245625
H       -4.450788   -1.441788    4.767810
C       -2.089224   -0.896761    0.338083
C       -3.454249   -1.602817    0.400128
C       -1.584000   -0.800655   -1.114806
H       -1.375260   -1.550599    0.866386
C       -3.409080   -2.967061   -0.299464
H       -4.230289   -0.983085   -0.066396
H       -3.756981   -1.748861    1.442477
C       -1.552325   -2.169335   -1.800342
H       -2.241509   -0.133473   -1.691510
H       -0.584235   -0.347202   -1.131367
C       -2.921199   -2.849094   -1.743864
H       -4.401562   -3.433649   -0.266823
H       -2.730431   -3.632406    0.254978
H       -1.221380   -2.058289   -2.840411
H       -0.809985   -2.807347   -1.298739
H       -2.876527   -3.839246   -2.213844
H       -3.644174   -2.256138   -2.323894
105
PdbisPCy3.log
Pd        0.427712    1.148502    1.457291
P        2.687821    1.647174    1.676755
P       -1.840362    0.707536    1.202032
C       -2.680247    2.036688    0.193213
C       -4.079619    1.798101   -0.398920
C       -2.621482    3.368463    0.965272
H       -1.988549    2.142911   -0.657642
C       -4.528405    2.990693   -1.252856
H       -4.814545    1.628395    0.398198
H       -4.079402    0.896763   -1.021206
C       -3.081629    4.544327    0.100135
H       -3.266165    3.311476    1.855241
H       -1.597866    3.535901    1.325324
C       -4.480696    4.302503   -0.468556
H       -5.539850    2.810252   -1.637840
H       -3.868048    3.072498   -2.129180
H       -3.061532    5.470086    0.688539
H       -2.371659    4.680989   -0.728905
H       -4.784900    5.140106   -1.108296
H       -5.205120    4.257093    0.358533
C       -2.697988    0.628926    2.860184
C       -4.231159    0.713799    2.949876
C       -2.160733   -0.579893    3.649900
H       -2.300161    1.525992    3.360864
C       -4.699509    0.713437    4.410576
H       -4.698006   -0.126889    2.421138
H       -4.589785    1.627146    2.463226
C       -2.645517   -0.567591    5.101731
H       -2.495598   -1.513760    3.173911
H       -1.063302   -0.582060    3.613679
C       -4.171571   -0.499446    5.177690
H       -5.795641    0.743533    4.447605
H       -4.342687    1.631308    4.901355
H       -2.274677   -1.457201    5.625863
H       -2.217209    0.304732    5.617111
H       -4.502376   -0.462626    6.222955
H       -4.597235   -1.416655    4.743555
C       -2.130320   -0.924402    0.340156
C       -3.516101   -1.590542    0.382249
C       -1.598745   -0.836350   -1.103083
H       -1.440634   -1.590460    0.882817
C       -3.494520   -2.955181   -0.317672
H       -4.268561   -0.951401   -0.096900
H       -3.838968   -1.729831    1.419514
C       -1.593730   -2.205326   -1.788019
H       -2.227906   -0.150248   -1.689887
H       -0.587173   -0.409648   -1.094021
C       -2.980302   -2.850004   -1.753879
H       -4.499321   -3.395490   -0.300982
H       -2.842384   -3.637594    0.247789
H       -1.243757   -2.102861   -2.822751
H       -0.875740   -2.862005   -1.274936
H       -2.953972   -3.841389   -2.222754
H       -3.678717   -2.239021   -2.345347
C        3.036692    3.388730    1.094216
C        4.340650    4.087564    1.513058
C        2.809661    3.497317   -0.423466
H        2.214210    3.944623    1.572577
C        4.362028    5.542985    1.029912
H        5.211821    3.561074    1.101254
H        4.448372    4.070303    2.604406
C        2.844947    4.953813   -0.894021
H        3.589949    2.934069   -0.957228
H        1.848348    3.034581   -0.683436
C        4.148026    5.640907   -0.481460
H        5.311028    6.014593    1.314079
H        3.565862    6.102769    1.542893
H        2.717006    4.997805   -1.982746
H        1.994419    5.494721   -0.453599
H        4.144201    6.691213   -0.798044
H        4.991128    5.158343   -0.998383
C        3.730627    0.501671    0.631536
C        5.212779    0.810814    0.362009
C        3.555992   -0.951422    1.111459
H        3.209546    0.569297   -0.337448
C        5.807933   -0.191887   -0.634477
H        5.788257    0.770294    1.294892
H        5.328081    1.824371   -0.037285
C        4.164836   -1.946784    0.120114
H        4.045611   -1.079204    2.088689
H        2.489253   -1.163918    1.259900
C        5.636788   -1.633938   -0.154558
H        6.869161    0.033522   -0.798360
H        5.306752   -0.073347   -1.606857
H        4.055893   -2.969046    0.503329
H        3.601937   -1.901583   -0.823922
H        6.045525   -2.333185   -0.894448
H        6.215954   -1.777916    0.769895
C        3.306138    1.635613    3.441971
C        2.502393    0.644040    4.304777
C        4.810521    1.443868    3.697726
H        3.033619    2.646627    3.791793
C        2.839788    0.792745    5.790980
H        2.722781   -0.384202    3.980465
H        1.429657    0.796466    4.134778
C        5.144999    1.612907    5.184058
H        5.102800    0.430832    3.386954
H        5.408206    2.140265    3.100256
C        4.340044    0.642790    6.050329
H        2.276010    0.056119    6.376930
H        2.511635    1.785327    6.134603
H        6.220576    1.465112    5.342783
H        4.920281    2.646166    5.488971
H        4.563724    0.802860    7.112325
H        4.646492   -0.387295    5.814749
149
PdH2Zn2-noP.log
Zn       -2.085942    0.119470   -0.234451
N       -2.820288    1.028762    1.356657
C       -3.694070    0.415850    2.153409
C       -4.177774   -0.888091    1.962155
H       -4.854885   -1.248032    2.728840
C       -4.246901    1.161620    3.350444
H       -3.444388    1.441376    4.039840
H       -4.974504    0.552428    3.889851
H       -4.731256    2.091924    3.035416
C       -2.548192    2.423845    1.558412
C       -1.552854    2.843124    2.464476
C       -1.331341    4.211975    2.629012
H       -0.568036    4.545514    3.329589
C       -2.064306    5.155015    1.922219
H       -1.882258    6.216304    2.071650
C       -3.023971    4.729175    1.014812
H       -3.589799    5.467483    0.450245
C       -3.274991    3.371673    0.806961
C       -0.698507    1.865615    3.260011
H       -1.080883    0.856911    3.074831
C        0.758703    1.908388    2.783269
H        0.844077    1.584592    1.739441
H        1.394333    1.256135    3.393608
H        1.168771    2.923890    2.849794
C       -0.758636    2.126155    4.771430
H       -0.284292    3.079625    5.032774
H       -0.223534    1.335383    5.311481
H       -1.787371    2.156573    5.147224
C       -4.322200    2.974091   -0.226247
H       -4.337486    1.880411   -0.297406
C       -5.727875    3.419541    0.196024
H       -6.007214    2.996955    1.168235
H       -6.470904    3.092412   -0.541215
H       -5.792040    4.511665    0.274526
C       -3.965221    3.525803   -1.612589
H       -3.931719    4.621782   -1.610830
H       -4.712004    3.217865   -2.353188
H       -2.985618    3.160206   -1.942420
N       -3.258502   -1.485011   -0.193105
C       -4.051750   -1.730430    0.835837
C       -4.971396   -2.934509    0.815351
H       -4.536673   -3.778337    0.275898
H       -5.908429   -2.670825    0.309370
H       -5.218182   -3.244077    1.834064
C       -3.363536   -2.276903   -1.385158
C       -4.406219   -2.009721   -2.294273
C       -4.474144   -2.757998   -3.470422
H       -5.269961   -2.560154   -4.185244
C       -3.539493   -3.745072   -3.747521
H       -3.609024   -4.321999   -4.666381
C       -2.507446   -3.984866   -2.849940
H       -1.771682   -4.750666   -3.079873
C       -2.389823   -3.256802   -1.664687
C       -5.419403   -0.895561   -2.063149
H       -5.345692   -0.566943   -1.020852
C       -5.084528    0.313839   -2.945719
H       -4.068023    0.678584   -2.753402
H       -5.787488    1.135825   -2.759095
H       -5.146252    0.049208   -4.008449
C       -6.865148   -1.349724   -2.295677
H       -7.050752   -1.591248   -3.348655
H       -7.562124   -0.551164   -2.016282
H       -7.109342   -2.239123   -1.703258
C       -1.252400   -3.549422   -0.695954
H       -1.034270   -2.619721   -0.158870
C       -1.661218   -4.606369    0.338929
H       -2.493092   -4.264426    0.964784
H       -0.815740   -4.837002    0.998035
H       -1.969809   -5.534772   -0.159012
C        0.044085   -3.970886   -1.392943
H       -0.034172   -4.971271   -1.837718
H        0.857926   -4.003211   -0.659225
H        0.322323   -3.258872   -2.178223
Pd       -0.009807    0.009322   -1.589038
H       -1.462937    0.895066   -1.605095
Zn        2.058998   -0.117924   -0.220786
N        3.254876    1.468568   -0.200710
N        2.797440   -1.020089    1.374066
C        4.052387    1.719179    0.822860
C        3.366899    2.239995   -1.404491
C        3.655285   -0.394656    2.179073
C        2.534071   -2.415490    1.576389
C        4.156013    0.899506    1.968122
C        4.998650    2.901523    0.777224
C        4.384334    1.926339   -2.326449
C        2.420745    3.247575   -1.680227
C        4.157867   -1.104863    3.420028
C        1.564876   -2.848923    2.501189
C        3.251146   -3.349720    0.794334
H        4.825262    1.268901    2.737242
H        5.929127    2.603715    0.278179
H        5.252618    3.227604    1.789021
H        4.584557    3.743213    0.218614
C        4.465001    2.666212   -3.507304
C        5.354703    0.772801   -2.104459
C        2.549799    3.965238   -2.870407
C        1.296347    3.570929   -0.705669
H        3.345426   -1.223149    4.144995
H        4.961989   -0.539024    3.894461
H        4.523501   -2.108541    3.183218
C        1.371855   -4.222358    2.671678
C        0.702950   -1.884582    3.304576
C        3.031868   -4.710214    1.011801
C        4.253034   -2.901950   -0.264809
H        5.243489    2.434773   -4.231359
C        3.564241    3.686257   -3.777296
H        5.251643    0.424837   -1.070441
C        4.995794   -0.404101   -3.021840
C        6.818336    1.183136   -2.305097
H        1.836818    4.753213   -3.097619
H        1.064882    2.649549   -0.160069
C        1.727816    4.627660    0.319976
C        0.003284    4.007869   -1.399100
H        0.629496   -4.569459    3.387864
C        2.106287   -5.150745    1.949570
H        1.084868   -0.872505    3.137540
C       -0.749733   -1.920625    2.812350
C        0.748620   -2.167626    4.812365
H        3.585306   -5.442083    0.429792
H        3.932963   -1.918408   -0.629250
C        5.660410   -2.725756    0.320424
C        4.288306   -3.832752   -1.480924
H        3.643985    4.256626   -4.699413
H        3.964661   -0.740326   -2.856649
H        5.669700   -1.252030   -2.844254
H        5.085466   -0.117342   -4.076741
H        7.024541    1.450119   -3.348174
H        7.484130    0.352966   -2.041434
H        7.085481    2.045324   -1.683317
H        2.557013    4.276638    0.944334
H        0.889097    4.875285    0.981699
H        2.048409    5.548254   -0.184834
H        0.095718    5.001433   -1.856108
H       -0.806546    4.062362   -0.662123
H       -0.290525    3.292157   -2.175508
H        1.948522   -6.215161    2.104333
H       -0.825234   -1.584519    1.771424
H       -1.390809   -1.275029    3.424409
H       -1.159393   -2.937153    2.863708
H        0.256388   -3.116331    5.057237
H        0.222549   -1.376491    5.360511
H        1.774624   -2.221945    5.193069
H        5.679762   -1.965253    1.108662
H        6.363546   -2.412739   -0.461833
H        6.024178   -3.669703    0.745555
H        4.740617   -4.803157   -1.244131
H        4.890804   -3.382268   -2.277368
H        3.281453   -4.010172   -1.875953
H        1.435234   -0.886527   -1.593775
139
TS-1b.log
Zn       -1.357107   -0.724107   -0.028858
N       -1.467429   -2.137340   -1.414298
C       -2.654868   -2.572369   -1.825587
C       -3.888504   -2.196501   -1.262260
H       -4.763014   -2.621718   -1.740600
C       -2.729594   -3.578590   -2.956197
H       -2.406648   -3.124759   -3.898209
H       -3.749769   -3.945483   -3.082931
H       -2.068734   -4.430454   -2.767772
C       -0.282194   -2.732609   -1.961398
C        0.212001   -2.335547   -3.219715
C        1.345360   -2.977399   -3.724443
H        1.732357   -2.684567   -4.698275
C        1.990993   -3.971956   -3.006513
H        2.866787   -4.466953   -3.419673
C        1.521680   -4.322403   -1.746552
H        2.047346   -5.088144   -1.183825
C        0.391490   -3.713623   -1.198097
C       -0.409662   -1.202095   -4.023989
H       -1.369744   -0.943560   -3.568570
C        0.483907    0.043434   -3.946101
H        0.678156    0.327349   -2.904933
H        0.008760    0.894342   -4.450482
H        1.451597   -0.141706   -4.431523
C       -0.664261   -1.574738   -5.490161
H        0.273494   -1.726570   -6.037552
H       -1.208369   -0.767472   -5.993242
H       -1.254525   -2.492992   -5.587767
C       -0.100856   -4.115090    0.190321
H       -0.431413   -3.197790    0.697240
C       -1.304148   -5.067570    0.133614
H       -2.174153   -4.610056   -0.346153
H       -1.603009   -5.361030    1.148323
H       -1.044442   -5.980224   -0.417519
C        0.995312   -4.737882    1.059681
H        1.268254   -5.741797    0.712591
H        0.641016   -4.839580    2.091727
H        1.903019   -4.123812    1.072388
N       -3.212503   -0.855412    0.631544
C       -4.140810   -1.489253   -0.072470
C       -5.563447   -1.530487    0.442811
H       -5.904344   -0.537811    0.749485
H       -5.623755   -2.174069    1.328300
H       -6.242457   -1.923962   -0.316218
C       -3.530543   -0.390793    1.950857
C       -3.384067   -1.279456    3.035942
C       -3.686192   -0.824486    4.319509
H       -3.576243   -1.500297    5.165365
C       -4.122342    0.475750    4.537554
H       -4.361550    0.811912    5.543289
C       -4.237798    1.346225    3.463491
H       -4.565104    2.369222    3.637977
C       -3.936516    0.939198    2.161900
C       -2.861723   -2.698778    2.855009
H       -2.800312   -2.909220    1.781536
C       -1.444405   -2.816238    3.431678
H       -0.762331   -2.098893    2.957415
H       -1.044468   -3.826734    3.278482
H       -1.440376   -2.613705    4.509855
C       -3.788476   -3.751956    3.472873
H       -3.847673   -3.651161    4.563009
H       -3.416343   -4.760161    3.254553
H       -4.806717   -3.673913    3.074959
C       -4.029635    1.951153    1.030363
H       -3.717747    1.451949    0.105382
C       -5.459957    2.465245    0.824592
H       -6.160273    1.649682    0.612376
H       -5.495500    3.165275   -0.018525
H       -5.823036    2.994411    1.714035
C       -3.071902    3.121868    1.283268
H       -3.350327    3.672862    2.189590
H       -3.101801    3.829099    0.446253
H       -2.040920    2.770377    1.403464
Pd        0.582686    1.042021   -0.121080
P        2.868535    0.596115    0.507745
C        3.560222    2.096357    1.377019
C        2.474792    2.824238    2.195030
C        4.828892    1.939414    2.233581
H        3.806178    2.757239    0.527631
C        2.973162    4.184817    2.689879
H        2.187197    2.204808    3.057235
H        1.572857    2.956664    1.586730
C        5.337247    3.304438    2.711718
H        4.596630    1.324813    3.114604
H        5.621402    1.417880    1.687457
C        4.263430    4.054840    3.501534
H        2.192428    4.669835    3.288291
H        3.151068    4.835244    1.820864
H        6.238618    3.171257    3.322843
H        5.634095    3.904249    1.838243
H        4.630573    5.044891    3.798271
H        4.052422    3.504932    4.430877
C        3.946926    0.376714   -0.999294
C        5.460616    0.623783   -0.885616
C        3.646936   -0.968536   -1.684474
H        3.552403    1.161190   -1.664583
C        6.137279    0.514519   -2.257224
H        5.921365   -0.099027   -0.199367
H        5.651540    1.620956   -0.471579
C        4.341232   -1.066210   -3.045202
H        3.992910   -1.798533   -1.050912
H        2.563607   -1.101158   -1.806134
C        5.847443   -0.830166   -2.924784
H        7.218454    0.665355   -2.149041
H        5.769396    1.324741   -2.904140
H        4.139169   -2.047728   -3.490140
H        3.908480   -0.315651   -3.724287
H        6.322136   -0.874753   -3.912629
H        6.293224   -1.636753   -2.323414
C        3.086842   -0.912081    1.585611
C        4.498627   -1.472411    1.831843
C        2.343494   -0.728014    2.922484
H        2.527979   -1.674047    1.015898
C        4.442646   -2.776107    2.637987
H        5.105815   -0.740264    2.378679
H        5.009802   -1.660830    0.881914
C        2.290199   -2.034391    3.718922
H        2.859819    0.030965    3.527746
H        1.328348   -0.353323    2.742534
C        3.692043   -2.597409    3.958609
H        5.461400   -3.138664    2.823240
H        3.939850   -3.549218    2.037914
H        1.774921   -1.866194    4.673022
H        1.690978   -2.771178    3.163892
H        3.635262   -3.551976    4.495934
H        4.254400   -1.905178    4.602945
C       -0.533321    2.548520   -1.159459
C       -1.646267    2.196581   -1.920424
C       -0.393501    3.923002   -0.952354
C       -2.557759    3.110793   -2.430374
C       -1.272415    4.876135   -1.450895
C       -2.364863    4.467409   -2.203020
H        0.834614    2.136049   -1.242740
H       -0.135169   -0.203521    0.933108
F       -1.928447    0.895441   -2.146368
F       -3.623364    2.702861   -3.121965
F       -3.222862    5.360893   -2.689947
F       -1.073201    6.174511   -1.224265
F        0.659521    4.384191   -0.256639
161
TS-1c.log
Zn       -2.731633   -0.239961    0.553349
N       -4.369936    0.843572    0.722396
C       -5.568683    0.285361    0.813882
C       -5.804215   -1.101421    0.736325
H       -6.835228   -1.407336    0.871878
C       -6.782340    1.171595    0.989041
H       -6.639399    1.877160    1.813106
H       -7.679267    0.578383    1.177377
H       -6.944215    1.769587    0.084605
C       -4.229423    2.270136    0.746093
C       -3.932308    2.921010    1.958746
C       -3.753713    4.305877    1.943504
H       -3.532340    4.824059    2.874639
C       -3.850931    5.032201    0.764535
H       -3.708485    6.109964    0.772460
C       -4.121930    4.372303   -0.427162
H       -4.180893    4.942460   -1.352014
C       -4.313163    2.990664   -0.461762
C       -3.795777    2.167723    3.274802
H       -3.944075    1.101638    3.070197
C       -2.391764    2.335702    3.870923
H       -1.617694    2.030777    3.157875
H       -2.284767    1.723424    4.774923
H       -2.201766    3.379415    4.150614
C       -4.864924    2.598162    4.287536
H       -4.761562    3.659037    4.545615
H       -4.771251    2.018730    5.213344
H       -5.877794    2.448302    3.896419
C       -4.559020    2.299979   -1.796816
H       -4.836309    1.258816   -1.596577
C       -5.709316    2.938414   -2.583951
H       -6.633275    2.971459   -1.994731
H       -5.908250    2.365155   -3.496637
H       -5.471350    3.964786   -2.886901
C       -3.272635    2.281306   -2.633392
H       -2.951138    3.301601   -2.878335
H       -3.426841    1.740573   -3.575108
H       -2.446564    1.798820   -2.097382
N       -3.603593   -1.960711    0.212642
C       -4.905968   -2.132943    0.410332
C       -5.492446   -3.518736    0.251278
H       -4.900722   -4.256377    0.802625
H       -5.479284   -3.822185   -0.801826
H       -6.524509   -3.550015    0.606210
C       -2.797487   -3.035676   -0.288622
C       -2.778100   -3.287766   -1.676778
C       -1.911607   -4.269023   -2.160547
H       -1.874972   -4.471456   -3.228868
C       -1.092395   -4.993765   -1.302845
H       -0.420579   -5.751246   -1.698801
C       -1.131441   -4.738642    0.060416
H       -0.479611   -5.298946    0.727320
C       -1.970064   -3.757155    0.591788
C       -3.648517   -2.505460   -2.654675
H       -4.417582   -1.974523   -2.083605
C       -2.826415   -1.443164   -3.395881
H       -2.390701   -0.715311   -2.701040
H       -3.454819   -0.891399   -4.105890
H       -2.004194   -1.904521   -3.958104
C       -4.371565   -3.417776   -3.652873
H       -3.671597   -3.898092   -4.346185
H       -5.077436   -2.834286   -4.254786
H       -4.931594   -4.210659   -3.143379
C       -1.957392   -3.499725    2.092414
H       -2.672244   -2.695581    2.301897
C       -2.420914   -4.736674    2.872868
H       -3.421063   -5.059625    2.560410
H       -2.453671   -4.521745    3.947341
H       -1.736326   -5.579972    2.721978
C       -0.576577   -3.036924    2.577715
H        0.187177   -3.808585    2.421946
H       -0.605143   -2.807417    3.650370
H       -0.244040   -2.137067    2.045781
Pd       -0.206521    0.069455    0.228774
H       -0.801237   -0.872466   -0.911678
Zn        2.201877    0.928694    0.791789
N        3.287423    2.239627   -0.187849
N        3.625217    0.310606    2.012278
C        4.369490    2.760247    0.377043
C        2.884351    2.638025   -1.504115
C        4.657679    1.099508    2.275065
C        3.471480   -0.946884    2.680406
C        4.951853    2.281649    1.565673
C        5.064460    3.923155   -0.296879
C        3.545286    2.081865   -2.619803
C        1.785979    3.502790   -1.668179
C        5.592700    0.744409    3.411801
C        2.810812   -1.020611    3.920121
C        3.921394   -2.112988    2.021408
H        5.810696    2.838821    1.922312
H        5.624161    3.576643   -1.173192
H        5.766273    4.404752    0.387324
H        4.340362    4.663114   -0.650704
C        3.074445    2.396477   -3.894919
C        4.729252    1.131893   -2.471789
C        1.362725    3.798945   -2.965340
C        1.059252    4.129816   -0.486031
H        5.878724   -0.310507    3.378952
H        5.089093    0.911069    4.370804
H        6.494506    1.359480    3.384972
C        2.650786   -2.275428    4.513426
C        2.236380    0.206751    4.614861
C        3.747245   -3.340251    2.660695
C        4.563141   -2.038564    0.638146
H        3.561135    1.965205   -4.767269
C        1.991079    3.248139   -4.072604
H        5.062855    1.150943   -1.428912
C        4.315369   -0.311337   -2.780944
C        5.921617    1.543888   -3.343745
H        0.514772    4.465714   -3.108413
H        1.488277    3.715617    0.433201
C        1.274542    5.648623   -0.447557
C       -0.437230    3.795083   -0.493035
H        2.142825   -2.350446    5.472983
C        3.123640   -3.425678    3.900576
H        2.544217    1.093312    4.048768
C        0.701556    0.167714    4.613086
C        2.758560    0.360108    6.049496
H        4.090436   -4.250479    2.177571
H        4.015853   -1.270076    0.074180
C        6.034182   -1.599463    0.689917
C        4.457743   -3.346495   -0.151150
H        1.637018    3.477775   -5.074168
H        3.482180   -0.627798   -2.142079
H        5.153689   -1.000363   -2.615344
H        3.997102   -0.412688   -3.826368
H        5.693601    1.448223   -4.411618
H        6.784275    0.901108   -3.133720
H        6.218333    2.583163   -3.160760
H        2.339085    5.904701   -0.390463
H        0.773280    6.085177    0.424326
H        0.864506    6.127345   -1.345204
H       -0.945723    4.243918   -1.355531
H       -0.926120    4.174570    0.412885
H       -0.600605    2.711213   -0.534289
H        2.996000   -4.392998    4.380298
H        0.303876    0.085096    3.595616
H        0.293390    1.079524    5.067032
H        0.332723   -0.690018    5.190299
H        2.408445   -0.457756    6.690391
H        2.398560    1.298204    6.487448
H        3.853706    0.362818    6.089617
H        6.154793   -0.581755    1.071501
H        6.469507   -1.626492   -0.316813
H        6.615910   -2.279410    1.325215
H        5.132945   -4.113550    0.248519
H        4.749673   -3.173403   -1.193752
H        3.440278   -3.747647   -0.147258
H        0.662188    1.026656    1.371894
C        0.518021   -0.911510   -1.514639
C        0.484138   -0.319030   -2.776647
C        1.119819   -2.168507   -1.459467
C        1.008563   -0.920028   -3.912929
C        1.635211   -2.812598   -2.576617
C        1.579786   -2.181980   -3.813164
H       -1.431757    0.499132    1.334781
F        1.202324   -2.806591   -0.284279
F        2.180309   -4.027676   -2.480429
F        2.086562   -2.776341   -4.893042
F        0.961816   -0.308574   -5.097842
F       -0.123815    0.864544   -2.930018
139
TS-1-diFB-H24.log
Pd       -0.570547    0.368268   -0.014823
P       -2.686344   -0.771549    0.165925
C       -2.886384   -2.078393   -1.141663
H       -3.904117   -2.491491   -1.063816
C       -1.893281   -3.241947   -0.970730
H       -0.863804   -2.853148   -0.985099
H       -2.030237   -3.733905    0.000322
C       -2.061731   -4.281648   -2.082570
H       -1.330875   -5.086435   -1.940014
H       -3.060123   -4.738747   -2.005049
C       -1.900227   -3.652935   -3.466116
H       -2.049198   -4.406296   -4.249850
H       -0.869197   -3.282040   -3.569217
C       -2.876344   -2.490296   -3.650870
H       -3.906548   -2.878081   -3.648575
H       -2.722330   -2.010611   -4.625202
C       -2.721078   -1.450475   -2.537784
H       -3.443961   -0.638321   -2.689688
H       -1.725704   -0.989480   -2.604556
C       -4.116774    0.382693   -0.135441
H       -3.741426    0.976851   -0.984749
C       -5.474927   -0.201396   -0.555747
H       -5.907485   -0.784772    0.268231
H       -5.361758   -0.888377   -1.402992
C       -6.444118    0.922968   -0.942158
H       -6.057416    1.434594   -1.835932
H       -7.416645    0.497450   -1.219154
C       -6.612106    1.941709    0.187405
H       -7.103553    1.453268    1.042335
H       -7.273592    2.756138   -0.132117
C       -5.260280    2.499376    0.638946
H       -5.395169    3.184248    1.485506
H       -4.809262    3.086787   -0.174573
C       -4.299400    1.372602    1.027264
H       -3.329463    1.789494    1.327281
H       -4.707487    0.842279    1.900480
C       -2.939893   -1.701537    1.756820
H       -2.221381   -2.528726    1.645660
C       -2.471011   -0.915656    2.993249
H       -1.467846   -0.511413    2.812580
H       -3.132548   -0.056597    3.171780
C       -2.463097   -1.811017    4.236256
H       -2.154403   -1.228543    5.113511
H       -1.709785   -2.602450    4.101708
C       -3.831682   -2.452253    4.477498
H       -3.793643   -3.117980    5.348428
H       -4.562648   -1.664693    4.714198
C       -4.307179   -3.220885    3.242514
H       -5.306538   -3.639557    3.414222
H       -3.634018   -4.072652    3.063426
C       -4.321961   -2.324493    1.999184
H       -5.062560   -1.525753    2.147561
H       -4.648990   -2.902143    1.124625
Zn        1.822185   -0.118370    0.420694
N        3.121706   -1.572663    0.066876
N        3.154544    1.250155    0.914932
C        4.415283   -1.455567    0.327036
C        5.013224   -0.296956    0.859963
H        6.077318   -0.367896    1.054385
C        4.437988    0.965206    1.094757
C        5.333583   -2.620555    0.027621
H        5.000786   -3.523747    0.549429
H        6.361599   -2.400016    0.321466
H        5.315324   -2.850042   -1.043970
C        5.373208    2.062230    1.555891
H        6.357278    1.660627    1.805928
H        4.963759    2.577735    2.430802
H        5.495549    2.816636    0.770465
C        2.602329   -2.771765   -0.517829
C        2.142461   -3.814775    0.309955
C        1.590046   -4.947556   -0.290741
H        1.235793   -5.764062    0.335730
C        1.483350   -5.051614   -1.671384
H        1.060098   -5.946253   -2.122110
C        1.915256   -4.003248   -2.473752
H        1.814482   -4.080986   -3.554544
C        2.474991   -2.851275   -1.918833
C        2.208931   -3.734275    1.829325
H        2.736128   -2.811626    2.095455
C        0.800768   -3.653491    2.436723
H        0.254028   -2.787357    2.046228
H        0.856804   -3.562659    3.528852
H        0.219475   -4.554892    2.203322
C        2.988623   -4.907842    2.435696
H        2.483415   -5.863196    2.250202
H        3.077915   -4.786285    3.521387
H        3.999697   -4.981356    2.018982
C        2.888687   -1.703085   -2.829526
H        3.437345   -0.972005   -2.225101
C        1.649281   -0.997023   -3.397091
H        1.937096   -0.136087   -4.012732
H        0.989056   -0.632477   -2.599656
H        1.063789   -1.680553   -4.026073
C        3.823476   -2.157880   -3.956055
H        4.709936   -2.668351   -3.561577
H        4.160108   -1.294250   -4.540907
H        3.321451   -2.845936   -4.646442
C        2.686903    2.600476    1.016453
C        2.800391    3.456474   -0.098583
C        2.236848    4.730576   -0.018216
H        2.304051    5.398551   -0.874169
C        1.584302    5.160755    1.129931
H        1.152414    6.157557    1.171445
C        1.485430    4.308740    2.221037
H        0.974297    4.647221    3.120656
C        2.023063    3.020576    2.183912
C        3.489876    3.025386   -1.388476
H        4.019246    2.085541   -1.197717
C        2.467479    2.752931   -2.500615
H        1.865393    3.645913   -2.710742
H        1.777640    1.947237   -2.225709
H        2.977114    2.460633   -3.427362
C        4.530739    4.050563   -1.856224
H        4.060983    4.991512   -2.165420
H        5.083607    3.661937   -2.719078
H        5.253591    4.284703   -1.065822
C        1.855073    2.107645    3.389688
H        2.362753    1.162319    3.168338
C        0.372992    1.794552    3.635146
H       -0.181600    2.700500    3.911436
H        0.258064    1.069481    4.450876
H       -0.092655    1.375917    2.733792
C        2.506717    2.696388    4.646625
H        3.572826    2.896794    4.488699
H        2.412931    2.001218    5.489094
H        2.030602    3.639963    4.939096
H        0.314857    1.596727   -0.501059
C       -1.060467    2.203772   -0.906200
C       -1.276185    2.332103   -2.276131
C       -1.430477    3.321774   -0.139479
C       -1.869504    3.428851   -2.885313
C       -2.033150    4.450155   -0.692657
C       -2.245984    4.475682   -2.061143
H        0.285031   -0.890227    0.740789
F       -0.889852    1.321450   -3.096668
H       -2.320480    5.301659   -0.083410
H       -2.026119    3.464693   -3.958232
H       -1.227734    3.312700    0.929607
F       -2.826220    5.561784   -2.620199
139
TS-1-diFB-H26.log
Pd        0.568907   -0.474772   -0.100629
P        2.763276    0.500856    0.068379
C        3.021093    1.869622   -1.162929
H        4.072590    2.190993   -1.106206
C        2.142175    3.100425   -0.879494
H        1.081983    2.805338   -0.872935
H        2.359583    3.515296    0.112678
C        2.363079    4.189781   -1.933259
H        1.714201    5.045489   -1.712489
H        3.401055    4.551001   -1.870587
C        2.094718    3.667076   -3.344116
H        2.282778    4.452648   -4.086782
H        1.031270    3.396519   -3.425657
C        2.952814    2.436417   -3.640809
H        4.013286    2.730835   -3.661457
H        2.717790    2.035035   -4.634253
C        2.748809    1.345972   -2.585386
H        3.392875    0.487014   -2.815207
H        1.715021    0.974882   -2.636049
C        4.101852   -0.725603   -0.353556
H        3.658263   -1.242350   -1.220526
C        5.479622   -0.205013   -0.793670
H        5.978195    0.300503    0.044531
H        5.383020    0.535775   -1.596363
C        6.358845   -1.363356   -1.281739
H        5.907519   -1.793828   -2.188049
H        7.346684   -0.984147   -1.571855
C        6.499618   -2.458072   -0.221689
H        7.052922   -2.055425    0.640078
H        7.094276   -3.291876   -0.614815
C        5.130679   -2.953126    0.250660
H        5.248660   -3.695392    1.049887
H        4.611950   -3.459051   -0.577496
C        4.263059   -1.791756    0.743194
H        3.283551   -2.162101    1.069191
H        4.745162   -1.339510    1.622703
C        3.123890    1.302183    1.706671
H        2.452708    2.174999    1.677796
C        2.649971    0.458745    2.903211
H        1.619842    0.122255    2.733332
H        3.265318   -0.446195    2.998514
C        2.736708    1.264616    4.203138
H        2.422696    0.641169    5.049639
H        2.028869    2.106152    4.150912
C        4.148945    1.806766    4.436264
H        4.180243    2.410974    5.351266
H        4.838242    0.963350    4.591507
C        4.629397    2.631340    3.239809
H        5.657474    2.978105    3.402438
H        4.003473    3.531326    3.144411
C        4.548332    1.825569    1.938352
H        5.244025    0.976763    2.003035
H        4.879424    2.443797    1.093385
Zn       -1.776983    0.193651    0.426264
N       -2.948984    1.787528    0.254509
N       -3.223675   -1.088501    0.813827
C       -4.243121    1.761320    0.538471
C       -4.935344    0.612993    0.967196
H       -5.984714    0.757666    1.197462
C       -4.471922   -0.712476    1.057313
C       -5.054778    3.029785    0.387481
H       -4.635427    3.835530    0.999070
H       -6.095205    2.870526    0.677298
H       -5.027574    3.375501   -0.652171
C       -5.491985   -1.765608    1.432484
H       -6.436220   -1.308617    1.735548
H       -5.118133   -2.391285    2.249645
H       -5.684333   -2.432105    0.584017
C       -2.336355    2.988798   -0.225098
C       -1.771465    3.902144    0.686564
C       -1.131561    5.036301    0.183214
H       -0.694797    5.753581    0.875528
C       -1.042493    5.266538   -1.183336
H       -0.550827    6.161841   -1.556724
C       -1.581184    4.344023   -2.071197
H       -1.495332    4.519570   -3.141845
C       -2.229772    3.195315   -1.614911
C       -1.819614    3.678550    2.192205
H       -2.437083    2.793872    2.382133
C       -0.417734    3.390946    2.749092
H        0.025599    2.513544    2.264037
H       -0.463007    3.201340    3.828943
H        0.253184    4.244190    2.584572
C       -2.459657    4.860036    2.931882
H       -1.856714    5.770462    2.832313
H       -2.547472    4.637495    4.001552
H       -3.462140    5.082928    2.548763
C       -2.764857    2.184280   -2.620274
H       -3.358741    1.443952   -2.072645
C       -1.607887    1.437806   -3.298940
H       -1.986409    0.667098   -3.981331
H       -0.957970    0.944342   -2.564780
H       -0.985943    2.129154   -3.882737
C       -3.686053    2.828666   -3.662382
H       -4.515231    3.366650   -3.188022
H       -4.110270    2.061008   -4.319684
H       -3.144841    3.541125   -4.296185
C       -2.874691   -2.477830    0.773131
C       -3.070980   -3.201349   -0.421023
C       -2.600697   -4.513426   -0.486205
H       -2.730290   -5.082224   -1.404495
C       -1.961303   -5.104829    0.596242
H       -1.595740   -6.126038    0.523220
C       -1.790085   -4.383779    1.769261
H       -1.282957   -4.847122    2.613077
C       -2.235802   -3.065757    1.879570
C       -3.747800   -2.585935   -1.640688
H       -4.218187   -1.645244   -1.334320
C       -2.721927   -2.245266   -2.729629
H       -2.179828   -3.142276   -3.055158
H       -1.978652   -1.524256   -2.371569
H       -3.219233   -1.811124   -3.606324
C       -4.853719   -3.486660   -2.204417
H       -4.445945   -4.412490   -2.626666
H       -5.390654   -2.969490   -3.007925
H       -5.581021   -3.765831   -1.432891
C       -1.998183   -2.301207    3.173750
H       -2.453344   -1.310161    3.066061
C       -0.498498   -2.101991    3.429913
H        0.007082   -3.062788    3.585309
H       -0.338873   -1.484922    4.323555
H       -0.013470   -1.614625    2.575674
C       -2.671081   -2.987059    4.369038
H       -3.748146   -3.112463    4.206691
H       -2.531441   -2.393300    5.280040
H       -2.244120   -3.980526    4.551264
H       -0.384578   -1.655228   -0.604824
C        0.877158   -2.281831   -1.125586
C        0.952975   -2.364250   -2.515294
C        1.284140   -3.449818   -0.480896
C        1.416722   -3.462450   -3.224211
C        1.759548   -4.585066   -1.119958
C        1.825345   -4.585400   -2.510545
H       -0.175751    0.808039    0.718401
F        1.234165   -3.478915    0.873804
F        0.548925   -1.287405   -3.237960
H        2.066209   -5.442517   -0.528668
H        2.191986   -5.461424   -3.037863
H        1.449349   -3.425447   -4.308762
139
TS-1-diFB-H35.log
Pd       -0.551511    0.298350   -0.031060
P       -2.674540   -0.806522    0.223624
C       -2.846493   -2.218712   -0.975042
H       -3.868889   -2.618376   -0.891293
C       -1.867351   -3.370426   -0.686276
H       -0.834223   -2.992145   -0.715496
H       -2.026288   -3.775383    0.320870
C       -2.026198   -4.501222   -1.707498
H       -1.301648   -5.294172   -1.486264
H       -3.027788   -4.945817   -1.604394
C       -1.841679   -3.997348   -3.138907
H       -1.993231   -4.814560   -3.855239
H       -0.804437   -3.651398   -3.261768
C       -2.797661   -2.841874   -3.438244
H       -3.834379   -3.210391   -3.416911
H       -2.623890   -2.451219   -4.448525
C       -2.641529   -1.713877   -2.414933
H       -3.338923   -0.899672   -2.650395
H       -1.628238   -1.291134   -2.492913
C       -4.087092    0.320873   -0.221174
H       -3.685763    0.825037   -1.115290
C       -5.440385   -0.290212   -0.617850
H       -5.903632   -0.781401    0.248424
H       -5.313614   -1.061490   -1.387331
C       -6.382575    0.799244   -1.145488
H       -5.964312    1.210743   -2.076032
H       -7.353275    0.358458   -1.404508
C       -6.566077    1.931853   -0.132561
H       -7.088448    1.541138    0.753704
H       -7.206197    2.716454   -0.553972
C       -5.219013    2.516943    0.298168
H       -5.365405    3.289998    1.062457
H       -4.736142    3.008299   -0.559926
C       -4.287504    1.424786    0.830741
H       -3.321073    1.859858    1.115562
H       -4.729443    0.990840    1.740158
C       -2.976779   -1.597456    1.878644
H       -2.256519   -2.430744    1.862438
C       -2.546119   -0.704997    3.054760
H       -1.537507   -0.317068    2.871065
H       -3.212422    0.165089    3.135543
C       -2.578089   -1.488015    4.370909
H       -2.295019   -0.830893    5.202795
H       -1.822650   -2.287669    4.328968
C       -3.954888   -2.106348    4.625239
H       -3.944869   -2.694020    5.551327
H       -4.690466   -1.301223    4.770565
C       -4.395232   -2.979371    3.447853
H       -5.401218   -3.379713    3.624334
H       -3.720775   -3.844735    3.364835
C       -4.368103   -2.195138    2.131081
H       -5.108576   -1.384557    2.186402
H       -4.671489   -2.846120    1.300588
Zn        1.841559   -0.124343    0.440362
N        3.153357   -1.560425    0.069867
N        3.159106    1.272181    0.893009
C        4.447190   -1.425171    0.322963
C        5.032156   -0.258155    0.850848
H        6.097266   -0.316292    1.043957
C        4.445147    1.001666    1.073359
C        5.379807   -2.577496    0.018643
H        5.059962   -3.486887    0.537544
H        6.405352   -2.344441    0.311346
H        5.363139   -2.803392   -1.053787
C        5.371754    2.112311    1.518601
H        6.355626    1.720226    1.784136
H        4.953365    2.644011    2.379386
H        5.497306    2.850512    0.718640
C        2.647959   -2.765300   -0.514203
C        2.212056   -3.819275    0.312982
C        1.678850   -4.961146   -0.288091
H        1.342880   -5.785475    0.338304
C        1.566827   -5.064258   -1.668343
H        1.156688   -5.964816   -2.119465
C        1.972722   -4.004865   -2.469707
H        1.867109   -4.081609   -3.550186
C        2.510159   -2.842601   -1.914480
C        2.280130   -3.740711    1.832369
H        2.782125   -2.804453    2.099635
C        0.871209   -3.701371    2.442414
H        0.299026   -2.850040    2.055836
H        0.927207   -3.612060    3.534479
H        0.315670   -4.618464    2.207946
C        3.092735   -4.894323    2.433952
H        2.613991   -5.862562    2.244959
H        3.179010   -4.774344    3.520025
H        4.105392   -4.938391    2.017017
C        2.884459   -1.680544   -2.824818
H        3.416088   -0.935100   -2.222820
C        1.618764   -1.009609   -3.378880
H        1.877002   -0.143517   -4.000798
H        0.965867   -0.663355   -2.566177
H        1.042464   -1.711434   -3.996097
C        3.821180   -2.103917   -3.961740
H        4.725612   -2.588751   -3.576210
H        4.127258   -1.229255   -4.546967
H        3.333736   -2.805017   -4.649415
C        2.680302    2.621465    0.962103
C        2.791704    3.453785   -0.171137
C        2.215819    4.724130   -0.122093
H        2.280189    5.372491   -0.993359
C        1.553591    5.174851    1.012483
H        1.107062    6.165686    1.027930
C        1.459577    4.347186    2.122842
H        0.940290    4.701335    3.011497
C        2.009730    3.063711    2.117729
C        3.494900    3.005609   -1.447797
H        4.004088    2.056911   -1.246024
C        2.487950    2.750361   -2.577644
H        1.915694    3.657070   -2.809585
H        1.769353    1.969433   -2.305464
H        3.007528    2.433763   -3.490922
C        4.560225    4.012830   -1.900143
H        4.109919    4.962691   -2.211019
H        5.116828    3.617261   -2.757504
H        5.277566    4.232828   -1.100863
C        1.848085    2.179493    3.345380
H        2.359915    1.231297    3.146826
C        0.367821    1.866356    3.599552
H       -0.190428    2.775175    3.857576
H        0.256158    1.156733    4.429234
H       -0.096552    1.428777    2.706957
C        2.498491    2.802227    4.586480
H        3.563846    3.002234    4.422927
H        2.407507    2.128417    5.446445
H        2.019161    3.751299    4.854704
H        0.333070    1.451111   -0.683169
C       -1.053218    2.024557   -1.102837
C       -1.397335    1.966450   -2.464212
C       -1.299418    3.222451   -0.409931
C       -2.016079    3.053101   -3.061554
C       -1.917475    4.276740   -1.060550
C       -2.302400    4.232742   -2.392219
H        0.314387   -0.870434    0.863907
H       -1.199001    1.082822   -3.065380
H       -2.778753    5.073307   -2.883539
H       -0.993708    3.349500    0.625510
F       -2.361699    2.965974   -4.366115
F       -2.152141    5.416588   -0.372193
139
TS-1-diFB-H46.log
Pd       -0.570605    0.351694   -0.052574
P       -2.667384   -0.823503    0.112864
C       -2.806914   -2.173880   -1.158505
H       -3.826729   -2.585718   -1.113958
C       -1.825761   -3.333555   -0.914369
H       -0.794247   -2.949975   -0.900611
H       -2.003412   -3.794666    0.065092
C       -1.959384   -4.406347   -1.999641
H       -1.237103   -5.208751   -1.808273
H       -2.961511   -4.857990   -1.942050
C       -1.748041   -3.822855   -3.396493
H       -1.878014   -4.599684   -4.160407
H       -0.710837   -3.464414   -3.476954
C       -2.706113   -2.658523   -3.652210
H       -3.739716   -3.035692   -3.674843
H       -2.513478   -2.211542   -4.635532
C       -2.582585   -1.587895   -2.564601
H       -3.286918   -0.770207   -2.766036
H       -1.575193   -1.146213   -2.600012
C       -4.119419    0.281344   -0.266583
H       -3.732439    0.867077   -1.116647
C       -5.442100   -0.356757   -0.720814
H       -5.882682   -0.939185    0.099847
H       -5.277995   -1.055060   -1.550335
C       -6.435218    0.724734   -1.164571
H       -6.035511    1.229534   -2.056567
H       -7.382421    0.259248   -1.464337
C       -6.676357    1.762496   -0.066171
H       -7.179724    1.277290    0.783621
H       -7.353755    2.545876   -0.427409
C       -5.359610    2.375169    0.415903
H       -5.543820    3.075949    1.239582
H       -4.901298    2.956669   -0.398042
C       -4.377052    1.290347    0.865552
H       -3.436093    1.745171    1.198466
H       -4.804696    0.764666    1.732304
C       -2.937696   -1.707313    1.725593
H       -2.184539   -2.508834    1.666235
C       -2.539005   -0.860562    2.946716
H       -1.548110   -0.420156    2.782919
H       -3.239422   -0.024216    3.075305
C       -2.535083   -1.713628    4.219052
H       -2.275651   -1.090985    5.084384
H       -1.748902   -2.479657    4.134042
C       -3.885684   -2.398547    4.441525
H       -3.850147   -3.032820    5.335751
H       -4.652236   -1.631896    4.628899
C       -4.294193   -3.226177    3.220658
H       -5.282438   -3.676137    3.376993
H       -3.584968   -4.057631    3.092044
C       -4.302502   -2.374524    1.946143
H       -5.077041   -1.600238    2.041640
H       -4.578542   -2.994758    1.083020
Zn        1.826859   -0.099077    0.426838
N        3.142305   -1.549877    0.097237
N        3.153161    1.286829    0.884016
C        4.432513   -1.421532    0.374963
C        5.016961   -0.253069    0.898235
H        6.077771   -0.315886    1.112430
C        4.433460    1.013257    1.091991
C        5.361612   -2.586276    0.108026
H        5.034384   -3.478960    0.651143
H        6.386187   -2.349859    0.401447
H        5.350950   -2.843328   -0.957297
C        5.357058    2.126854    1.536113
H        6.336869    1.735958    1.818085
H        4.928647    2.668432    2.385758
H        5.493208    2.856364    0.729573
C        2.645076   -2.759281   -0.483750
C        2.202778   -3.809565    0.344984
C        1.682475   -4.957962   -0.254628
H        1.341688   -5.779190    0.373048
C        1.591734   -5.072780   -1.635654
H        1.195565   -5.980254   -2.085336
C        2.003040   -4.017348   -2.439291
H        1.914338   -4.103213   -3.520688
C        2.526242   -2.847960   -1.885063
C        2.250330   -3.718084    1.864414
H        2.770710   -2.791625    2.130441
C        0.833064   -3.636601    2.450430
H        0.290814   -2.773196    2.047892
H        0.872333   -3.540349    3.542716
H        0.257226   -4.540271    2.212056
C        3.024376   -4.884222    2.491797
H        2.521191   -5.842137    2.314294
H        3.103145   -4.748959    3.576604
H        4.039460   -4.962887    2.085859
C        2.910274   -1.692490   -2.799851
H        3.412343   -0.931044   -2.192536
C        1.652570   -1.048511   -3.401319
H        1.917630   -0.184800   -4.023820
H        0.968934   -0.705823   -2.612495
H        1.107230   -1.765120   -4.029472
C        3.887297   -2.117465   -3.901743
H        4.788893   -2.577926   -3.481428
H        4.194414   -1.247557   -4.493669
H        3.432983   -2.840274   -4.589742
C        2.679286    2.638870    0.923331
C        2.816435    3.447824   -0.223646
C        2.231770    4.714532   -0.215799
H        2.314624    5.347152   -1.096921
C        1.536357    5.180780    0.892992
H        1.082870    6.168601    0.877330
C        1.422310    4.377312    2.018197
H        0.871420    4.742121    2.882698
C        1.982398    3.099317    2.054546
C        3.546805    2.966860   -1.472668
H        4.108220    2.061841   -1.216749
C        2.552924    2.583907   -2.577253
H        1.930833    3.441341   -2.862714
H        1.878736    1.786258   -2.244535
H        3.084946    2.233257   -3.471125
C        4.556712    3.998323   -1.990142
H        4.059402    4.900004   -2.365833
H        5.138337    3.576731   -2.818031
H        5.256366    4.307827   -1.204854
C        1.803034    2.239911    3.297336
H        2.329228    1.293307    3.129799
C        0.322138    1.916596    3.534913
H       -0.250826    2.825185    3.756615
H        0.208806    1.228624    4.382695
H       -0.127674    1.456416    2.646976
C        2.426015    2.897424    4.534857
H        3.491934    3.106236    4.385356
H        2.327234    2.242140    5.408259
H        1.931238    3.846581    4.773259
H        0.282976    1.602143   -0.546031
C       -1.077724    2.112441   -1.074633
C       -1.176582    2.178654   -2.474334
C       -1.587580    3.217064   -0.394229
C       -1.785537    3.242102   -3.139751
C       -2.199885    4.304428   -1.000504
C       -2.287840    4.286837   -2.382382
H        0.295161   -0.867071    0.756952
H       -2.590091    5.131228   -0.416304
H       -1.862822    3.271047   -4.222268
F       -2.877685    5.331820   -3.005740
H       -0.762171    1.366104   -3.068738
F       -1.511934    3.243290    0.958709
139
TS-1.log
Pd        0.554987   -0.016725    0.048746
P        2.126289    1.805382    0.141337
C        1.871669    3.035373   -1.228312
H        2.689384    3.771107   -1.185637
C        0.545851    3.806022   -1.102369
H       -0.295717    3.097067   -1.086724
H        0.506427    4.362616   -0.157701
C        0.366850    4.786270   -2.265590
H       -0.590658    5.308770   -2.155756
H        1.156072    5.552206   -2.220178
C        0.432706    4.072205   -3.615240
H        0.329241    4.792762   -4.436118
H       -0.416869    3.376989   -3.690144
C        1.739494    3.290158   -3.754959
H        2.582969    3.996530   -3.785460
H        1.757284    2.737490   -4.702190
C        1.935957    2.317063   -2.589087
H        2.892040    1.790586   -2.707975
H        1.153310    1.544695   -2.619708
C        3.880118    1.226109   -0.112435
H        3.753503    0.501189   -0.933682
C        4.942674    2.239198   -0.568414
H        5.126240    2.976195    0.225087
H        4.600951    2.799706   -1.446744
C        6.255629    1.522467   -0.908724
H        6.089090    0.870030   -1.778805
H        7.013063    2.257209   -1.208407
C        6.766574    0.679211    0.261700
H        7.043124    1.345461    1.092515
H        7.678094    0.142391   -0.027491
C        5.698647   -0.304141    0.745879
H        6.059381   -0.862989    1.617808
H        5.496599   -1.045988   -0.042099
C        4.396937    0.423233    1.093171
H        3.639740   -0.292350    1.436331
H        4.589497    1.108971    1.931478
C        2.004861    2.824916    1.690099
H        1.032712    3.323501    1.550092
C        1.849871    1.969443    2.959706
H        1.070860    1.212898    2.803700
H        2.780829    1.424699    3.167484
C        1.501396    2.847447    4.165644
H        1.421925    2.227247    5.067143
H        0.510767    3.299947    4.004970
C        2.535761    3.956616    4.371710
H        2.247827    4.595424    5.215537
H        3.503200    3.503585    4.634941
C        2.705580    4.797364    3.104213
H        3.479512    5.560548    3.252411
H        1.767900    5.334197    2.895988
C        3.059095    3.921504    1.897005
H        4.040272    3.457187    2.071081
H        3.157368    4.544027    0.997808
Zn       -1.909046   -0.335964    0.411103
N       -3.618273    0.593611    0.032287
N       -2.708049   -2.070016    0.893399
C       -4.801096    0.047689    0.275093
C       -4.980709   -1.245798    0.801483
H       -6.008719   -1.539497    0.980173
C       -4.015101   -2.237002    1.052836
C       -6.053265    0.838023   -0.036419
H       -6.054285    1.792516    0.500452
H       -6.951334    0.279308    0.233814
H       -6.094936    1.076599   -1.105267
C       -4.525999   -3.585049    1.512369
H       -5.598472   -3.552284    1.714244
H       -4.001299   -3.907537    2.417920
H       -4.338292   -4.347322    0.747695
C       -3.526299    1.895796   -0.555344
C       -3.457611    3.035235    0.269803
C       -3.309550    4.285760   -0.333066
H       -3.260493    5.176146    0.290824
C       -3.225168    4.414781   -1.713125
H       -3.122680    5.398359   -2.165571
C       -3.268337    3.279699   -2.512813
H       -3.186063    3.383724   -3.592975
C       -3.414609    2.008358   -1.955493
C       -3.516618    2.940337    1.788602
H       -3.733140    1.899727    2.053627
C       -2.161393    3.303310    2.413187
H       -1.366218    2.648683    2.037386
H       -2.200855    3.204798    3.505287
H       -1.885662    4.339540    2.177914
C       -4.631971    3.811550    2.379724
H       -4.445842    4.877560    2.203204
H       -4.697344    3.663044    3.463685
H       -5.608450    3.569065    1.944861
C       -3.407926    0.783717   -2.860970
H       -3.691413   -0.085615   -2.257184
C       -1.995845    0.526780   -3.406236
H       -1.970513   -0.387659   -4.011271
H       -1.263696    0.414644   -2.595567
H       -1.664499    1.359650   -4.040153
C       -4.422443    0.895662   -4.004561
H       -5.434186    1.083989   -3.626777
H       -4.443427   -0.033728   -4.585007
H       -4.167129    1.708011   -4.695152
C       -1.807976   -3.177305    1.028678
C       -1.575774   -4.014505   -0.081983
C       -0.586288   -4.993561    0.020727
H       -0.385171   -5.641347   -0.830083
C        0.150621   -5.154426    1.188163
H        0.922373   -5.917999    1.247349
C       -0.108601   -4.338117    2.280522
H        0.471057   -4.466345    3.192214
C       -1.084042   -3.341145    2.223680
C       -2.352445   -3.865110   -1.385265
H       -3.200478   -3.195934   -1.203676
C       -1.489497   -3.215361   -2.474267
H       -0.598068   -3.820460   -2.684240
H       -1.150573   -2.216804   -2.175979
H       -2.055905   -3.114176   -3.408456
C       -2.922197   -5.202292   -1.874451
H       -2.128004   -5.896244   -2.173190
H       -3.563547   -5.043404   -2.748861
H       -3.519474   -5.695335   -1.098470
C       -1.322242   -2.454067    3.437421
H       -2.166325   -1.793480    3.209395
C       -0.102243   -1.569528    3.726000
H        0.772481   -2.176387    3.989103
H       -0.308808   -0.888898    4.561804
H        0.169108   -0.971438    2.847609
C       -1.705085   -3.276201    4.674130
H       -2.586455   -3.900240    4.484980
H       -1.931741   -2.614241    5.518019
H       -0.888136   -3.939094    4.982877
H        0.256834   -1.562160   -0.299334
C        1.638802   -1.688318   -0.655480
C        1.864854   -1.899650   -2.014611
C        2.397079   -2.484880    0.201744
C        2.787750   -2.815863   -2.502240
C        3.327592   -3.413401   -0.244350
C        3.525581   -3.582210   -1.609037
H       -0.733272    0.920080    0.616237
F        2.252550   -2.356371    1.530363
F        4.034629   -4.143442    0.621132
F        4.413680   -4.469514   -2.056413
F        2.974299   -2.967944   -3.815157
F        1.170320   -1.189341   -2.920922
117
TS-1-p-CFmeta1.log
Pd        0.013388   -0.614505    0.529215
P       -1.614660    0.942174   -0.082426
P        2.468982   -0.285067    0.117831
C        3.086661   -1.936214   -0.491475
C        4.442124   -2.031064   -1.213490
C        2.999094   -2.968287    0.650958
H        2.311653   -2.220239   -1.221608
C        4.693435   -3.458569   -1.715062
H        5.257581   -1.735675   -0.540501
H        4.475613   -1.343889   -2.065631
C        3.259284   -4.386456    0.136448
H        3.745362   -2.728535    1.423450
H        2.013864   -2.926108    1.130076
C        4.605442   -4.482696   -0.582846
H        5.673869   -3.509892   -2.204791
H        3.944212   -3.704569   -2.482136
H        3.219263   -5.094600    0.972798
H        2.451235   -4.667522   -0.554066
H        4.759217   -5.495456   -0.974827
H        5.416335   -4.296405    0.137426
C        3.428904    0.153457    1.653527
C        4.956833   -0.025848    1.677301
C        3.020827    1.560604    2.130004
H        3.014016   -0.554886    2.389131
C        5.533704    0.319407    3.055375
H        5.432023    0.609298    0.919454
H        5.218361   -1.059514    1.428573
C        3.624038    1.896027    3.496849
H        3.352469    2.314024    1.398464
H        1.926027    1.627120    2.181853
C        5.144113    1.731249    3.493768
H        6.624955    0.210488    3.035560
H        5.158308   -0.403789    3.794434
H        3.347971    2.918412    3.782758
H        3.188880    1.227655    4.253955
H        5.553112    1.948726    4.487748
H        5.588359    2.462594    2.801925
C        2.826490    0.981621   -1.203607
C        4.261910    1.497175   -1.404786
C        2.209635    0.506648   -2.534374
H        2.228241    1.844613   -0.872895
C        4.317425    2.569264   -2.500422
H        4.935679    0.672365   -1.668907
H        4.641315    1.925576   -0.470766
C        2.283282    1.589468   -3.614147
H        2.742184   -0.384419   -2.895246
H        1.167707    0.198627   -2.372348
C        3.720206    2.072403   -3.817373
H        5.355476    2.891594   -2.647493
H        3.759006    3.456120   -2.164133
H        1.870099    1.203558   -4.554163
H        1.652953    2.443183   -3.320135
H        3.753961    2.865395   -4.574125
H        4.329916    1.241654   -4.202651
C       -2.799136    0.162124   -1.287496
C       -4.199335    0.770089   -1.476224
C       -2.098181   -0.105362   -2.633036
H       -2.961197   -0.822064   -0.827096
C       -5.045596   -0.098600   -2.414430
H       -4.137579    1.786565   -1.886513
H       -4.706708    0.846851   -0.507245
C       -2.975520   -0.942857   -3.568293
H       -1.854884    0.845211   -3.130712
H       -1.146331   -0.623996   -2.454030
C       -4.354288   -0.310522   -3.761650
H       -6.030131    0.363772   -2.555559
H       -5.219970   -1.075468   -1.939484
H       -2.470041   -1.070078   -4.533539
H       -3.097565   -1.947097   -3.138084
H       -4.973193   -0.940306   -4.411812
H       -4.244088    0.658848   -4.271333
C       -0.895046    2.457024   -0.906659
C       -1.834650    3.385503   -1.697268
C       -0.047463    3.275376    0.085321
H       -0.195777    2.014713   -1.634876
C       -1.045899    4.497169   -2.399324
H       -2.572659    3.840160   -1.024906
H       -2.396519    2.818142   -2.445574
C        0.726069    4.396579   -0.615474
H       -0.703219    3.727428    0.841836
H        0.642978    2.615976    0.626076
C       -0.210093    5.308843   -1.409339
H       -1.737163    5.151854   -2.943858
H       -0.380680    4.047078   -3.152118
H        1.290745    4.975453    0.126110
H        1.465971    3.957883   -1.302089
H        0.364423    6.080485   -1.935781
H       -0.881283    5.833787   -0.713599
C       -2.646976    1.467776    1.379138
C       -1.815276    1.529244    2.676157
C       -3.499568    2.743887    1.255385
H       -3.338144    0.616648    1.493002
C       -2.720941    1.695000    3.899403
H       -1.114236    2.375814    2.624827
H       -1.212208    0.620457    2.777050
C       -4.418898    2.898408    2.472654
H       -2.839983    3.621342    1.201949
H       -4.096268    2.742657    0.337955
C       -3.619098    2.927474    3.776211
H       -2.108493    1.759283    4.807174
H       -3.342632    0.794366    4.001232
H       -5.017389    3.812177    2.370390
H       -5.127224    2.057253    2.496893
H       -4.296390    2.994187    4.636197
H       -2.995840    3.834288    3.794211
C       -1.339407   -2.212701    0.769291
C       -1.431748   -3.000225   -0.405045
C       -2.547035   -2.152961    1.502311
C       -2.590359   -3.596860   -0.858875
C       -3.728411   -2.728304    1.064091
C       -3.755075   -3.455110   -0.121204
F       -2.565536   -1.472284    2.664965
F       -4.842144   -2.577836    1.790616
F       -0.297278   -3.158412   -1.139150
F       -0.125868   -2.625911    1.659060
H       -2.583581   -4.171626   -1.778384
F       -4.908229   -4.016893   -0.534180
117
TS-1-p-CFmeta2.log
Pd        0.003500    0.501526   -0.675689
P       -1.655930   -0.970231    0.047974
P        2.436924    0.238660   -0.106142
C        3.023872    1.961296    0.303048
C        4.333646    2.161839    1.085210
C        3.009971    2.822625   -0.976148
H        2.207812    2.341548    0.938581
C        4.561261    3.646793    1.394753
H        5.186943    1.777021    0.511582
H        4.311352    1.602035    2.026290
C        3.244694    4.300044   -0.651005
H        3.800726    2.480173   -1.660649
H        2.055292    2.709453   -1.503220
C        4.546075    4.501177    0.126454
H        5.510913    3.770068    1.930156
H        3.768759    3.995649    2.073202
H        3.257716    4.883732   -1.579275
H        2.398496    4.672195   -0.055964
H        4.681024    5.559460    0.380804
H        5.397529    4.218340   -0.510852
C        3.483860   -0.403421   -1.507946
C        5.011235   -0.222740   -1.465268
C        3.099680   -1.864686   -1.808638
H        3.116367    0.194715   -2.357731
C        5.668073   -0.752918   -2.745294
H        5.437752   -0.745053   -0.599991
H        5.261709    0.836395   -1.346487
C        3.782375   -2.384035   -3.077072
H        3.383398   -2.508090   -0.961094
H        2.009813   -1.942423   -1.916722
C        5.300170   -2.213705   -3.006154
H        6.756582   -0.637314   -2.675600
H        5.340318   -0.140885   -3.598615
H        3.519821   -3.437432   -3.234232
H        3.396063   -1.829126   -3.944351
H        5.766997   -2.565134   -3.934142
H        5.699485   -2.839982   -2.194256
C        2.712829   -0.833268    1.394928
C        4.132257   -1.305998    1.752991
C        2.015322   -0.186528    2.608096
H        2.135611   -1.737885    1.148688
C        4.117241   -2.220100    2.984808
H        4.788692   -0.447935    1.944974
H        4.569550   -1.853746    0.911188
C        2.017778   -1.114129    3.825879
H        2.527157    0.747729    2.878196
H        0.986790    0.091788    2.341402
C        3.438059   -1.555310    4.182648
H        5.143602   -2.511716    3.239018
H        3.580545   -3.148501    2.736737
H        1.545885   -0.608628    4.677318
H        1.406247   -2.004093    3.609346
H        3.422552   -2.239433    5.039621
H        4.023079   -0.676047    4.490720
C       -2.895426   -0.055328    1.090895
C       -4.305486   -0.638871    1.281177
C       -2.262360    0.372321    2.428704
H       -3.031223    0.866104    0.508828
C       -5.193730    0.338121    2.060870
H       -4.268782   -1.596946    1.816409
H       -4.762981   -0.836301    0.304247
C       -3.179943    1.317843    3.210142
H       -2.052036   -0.512111    3.048541
H       -1.298688    0.864621    2.239190
C       -4.571326    0.714401    3.405818
H       -6.187184   -0.103589    2.206582
H       -5.336699    1.249691    1.461664
H       -2.723829    1.555366    4.178955
H       -3.270142    2.268109    2.665598
H       -5.218690    1.419999    3.939784
H       -4.495178   -0.185267    4.035555
C       -0.980261   -2.371453    1.082679
C       -1.957104   -3.207166    1.929480
C       -0.081619   -3.294268    0.238833
H       -0.320281   -1.840230    1.787694
C       -1.201789   -4.220980    2.797377
H       -2.658565   -3.744937    1.279661
H       -2.557939   -2.559277    2.575167
C        0.659393   -4.316392    1.106105
H       -0.697351   -3.839290   -0.489754
H        0.632818   -2.697387   -0.341582
C       -0.313375   -5.136520    1.954399
H       -1.918003   -4.813039    3.380022
H       -0.577683   -3.678813    3.524190
H        1.263589   -4.973865    0.468451
H        1.361303   -3.791689    1.772071
H        0.235525   -5.834900    2.597524
H       -0.946174   -5.746471    1.292811
C       -2.615172   -1.670960   -1.389464
C       -1.720132   -1.884694   -2.626701
C       -3.475745   -2.925961   -1.155453
H       -3.296364   -0.840554   -1.638037
C       -2.563384   -2.201967   -3.864514
H       -1.023237   -2.715147   -2.438737
H       -1.112360   -0.991438   -2.806846
C       -4.333216   -3.230898   -2.389269
H       -2.821065   -3.787649   -0.963857
H       -4.117367   -2.816781   -0.275535
C       -3.469311   -3.413987   -3.638231
H       -1.906365   -2.373187   -4.726059
H       -3.177053   -1.322614   -4.106224
H       -4.938042   -4.127923   -2.207279
H       -5.038258   -2.401889   -2.550475
H       -4.102519   -3.587676   -4.516751
H       -2.847688   -4.313561   -3.514835
C       -1.337184    2.054989   -1.162136
C       -1.478166    2.962992   -0.086281
C       -2.513258    1.916445   -1.939480
C       -2.672621    3.595032    0.226464
C       -3.716470    2.520427   -1.644775
C       -3.800563    3.370213   -0.549081
F       -2.449086    1.109902   -3.026329
F       -0.403359    3.211267    0.696109
F       -0.080785    2.372060   -2.029551
F       -4.961160    3.980561   -0.237948
F       -2.727912    4.412782    1.284726
H       -4.582136    2.344333   -2.273563
117
TS-1-p-CFortho1.log
Pd       -0.027961   -0.637177   -0.538457
P        1.508425    1.025090    0.106475
P       -2.474429   -0.383322   -0.084798
C       -3.062778   -2.062555    0.482483
C       -4.437707   -2.207585    1.158227
C       -2.905589   -3.076247   -0.669344
H       -2.308618   -2.331247    1.240607
C       -4.666501   -3.649681    1.627854
H       -5.238362   -1.922001    0.464100
H       -4.516636   -1.536283    2.019884
C       -3.145318   -4.509193   -0.186397
H       -3.632519   -2.845584   -1.462287
H       -1.908767   -2.998156   -1.120853
C       -4.512280   -4.652502    0.483769
H       -5.661066   -3.735142    2.082675
H       -3.938161   -3.888748    2.417162
H       -3.055902   -5.201909   -1.031478
H       -2.356615   -4.784865    0.529351
H       -4.652378   -5.675190    0.854090
H       -5.301767   -4.475680   -0.261948
C       -3.403652    0.043925   -1.642491
C       -4.924435   -0.179098   -1.711577
C       -3.023017    1.467238   -2.093295
H       -2.946763   -0.644148   -2.372576
C       -5.472349    0.165300   -3.101664
H       -5.439082    0.433186   -0.960635
H       -5.163046   -1.222748   -1.482481
C       -3.598302    1.800680   -3.472570
H       -3.395064    2.203101   -1.363140
H       -1.929630    1.563904   -2.115940
C       -5.112372    1.592746   -3.513629
H       -6.559989    0.024256   -3.113405
H       -5.055436   -0.538134   -3.837475
H       -3.343704    2.833675   -3.739415
H       -3.123160    1.153798   -4.224221
H       -5.499885    1.809597   -4.516246
H       -5.596745    2.302968   -2.826739
C       -2.906553    0.848105    1.246180
C       -4.362609    1.315502    1.414512
C       -2.311045    0.369322    2.585346
H       -2.327064    1.734294    0.946158
C       -4.482690    2.364842    2.526843
H       -5.018158    0.466227    1.644493
H       -4.727700    1.748909    0.477047
C       -2.450158    1.429037    3.681489
H       -2.824131   -0.544856    2.915901
H       -1.254654    0.100204    2.447929
C       -3.907049    1.862328    3.851261
H       -5.534266    2.651166    2.649884
H       -3.944157    3.275029    2.222395
H       -2.051903    1.038732    4.626009
H       -1.838782    2.306863    3.421099
H       -3.987443    2.639502    4.620680
H       -4.500502    1.005811    4.204202
C        2.746339    0.258961    1.266337
C        4.124227    0.915721    1.453726
C        2.082354   -0.083526    2.613452
H        2.939822   -0.702426    0.771875
C        5.021271    0.042679    2.339639
H        4.030448    1.911433    1.906934
H        4.609153    1.052147    0.479745
C        3.006533   -0.927270    3.496793
H        1.817861    0.837838    3.153078
H        1.144664   -0.626210    2.431509
C        4.365552   -0.252761    3.688987
H        5.989924    0.536912    2.482660
H        5.223939   -0.906032    1.820918
H        2.526406   -1.107231    4.466639
H        3.153081   -1.911761    3.030738
H        5.020235   -0.886713    4.298505
H        4.231343    0.689312    4.242406
C        0.731773    2.472595    0.998100
C        1.643459    3.406238    1.815261
C       -0.157828    3.297546    0.049351
H        0.060086    1.972997    1.715342
C        0.819890    4.454898    2.571865
H        2.352287    3.918042    1.152771
H        2.239313    2.833352    2.532090
C       -0.966568    4.358383    0.802656
H        0.471964    3.805564   -0.693301
H       -0.827946    2.636031   -0.513317
C       -0.058343    5.273377    1.625227
H        1.491107    5.113183    3.136686
H        0.181777    3.947447    3.311605
H       -1.560724    4.944541    0.090374
H       -1.681976    3.863964    1.477161
H       -0.657019    5.998923    2.188953
H        0.583903    5.853029    0.945849
C        2.488709    1.658528   -1.347706
C        1.630908    1.734015   -2.626926
C        3.285808    2.965885   -1.185217
H        3.215673    0.846192   -1.508452
C        2.504340    1.992315   -3.857546
H        0.892608    2.544033   -2.528564
H        1.069528    0.802243   -2.755887
C        4.173639    3.211556   -2.410860
H        2.589989    3.810340   -1.083567
H        3.899830    2.953311   -0.279356
C        3.348062    3.258564   -3.697686
H        1.872024    2.066226   -4.750896
H        3.163665    1.126149   -4.008148
H        4.732971    4.146313   -2.280570
H        4.917841    2.404873   -2.483063
H        4.004802    3.391990   -4.565802
H        2.684523    4.135977   -3.666079
C        1.410144   -2.084947   -0.883106
C        1.502727   -2.915403    0.259350
C        2.594244   -1.922597   -1.640518
C        2.717854   -3.454398    0.645263
C        3.795088   -2.465150   -1.233238
C        3.883171   -3.239483   -0.072694
F        2.570644   -1.184106   -2.768276
F        0.176611   -2.521794   -1.814026
F        5.057676   -3.768345    0.305074
F        2.778594   -4.218978    1.749363
F        4.900704   -2.237274   -1.948533
H        0.613460   -3.157784    0.832724
117
TS-1-p-CFortho2.log
Pd       -0.018802   -0.528841   -0.629749
P        1.550597    1.043092    0.083116
P       -2.472611   -0.322657   -0.142136
C       -2.990730   -2.023294    0.421339
C       -4.332278   -2.215594    1.149921
C       -2.855238   -3.014894   -0.751932
H       -2.194822   -2.284467    1.137615
C       -4.498462   -3.669116    1.610570
H       -5.168676   -1.947068    0.491598
H       -4.396856   -1.556256    2.022102
C       -3.030582   -4.459985   -0.278048
H       -3.620988   -2.794774   -1.511200
H       -1.879014   -2.903447   -1.238756
C       -4.362721   -4.653043    0.447730
H       -5.470224   -3.789944    2.105268
H       -3.730134   -3.894876    2.364793
H       -2.958555   -5.139559   -1.135619
H       -2.201688   -4.715771    0.397307
H       -4.455459   -5.683785    0.810763
H       -5.189245   -4.492146   -0.260842
C       -3.474127    0.112627   -1.651767
C       -4.989554   -0.152695   -1.667103
C       -3.152139    1.556586   -2.082346
H       -3.028579   -0.545344   -2.415766
C       -5.600704    0.206061   -3.026760
H       -5.491340    0.427508   -0.882750
H       -5.189006   -1.207679   -1.452819
C       -3.788094    1.903045   -3.431513
H       -3.519024    2.264079   -1.322522
H       -2.063435    1.688240   -2.140139
C       -5.296336    1.651739   -3.420104
H       -6.683768    0.034960   -3.000349
H       -5.193820   -0.469357   -3.793859
H       -3.573866    2.948646   -3.684730
H       -3.324294    1.286373   -4.215100
H       -5.727968    1.878986   -4.402249
H       -5.773448    2.332988   -2.699627
C       -2.880258    0.881106    1.222537
C       -4.338110    1.315585    1.451582
C       -2.229472    0.396549    2.533453
H       -2.329723    1.783842    0.914882
C       -4.435686    2.352538    2.577601
H       -4.964845    0.449527    1.699385
H       -4.750156    1.748944    0.533864
C       -2.345070    1.442447    3.645498
H       -2.716616   -0.528835    2.871152
H       -1.175628    0.142745    2.355829
C       -3.801678    1.848806    3.874624
H       -5.486773    2.618948    2.742715
H       -3.924750    3.274912    2.261757
H       -1.904657    1.049887    4.570197
H       -1.759785    2.334058    3.371495
H       -3.866261    2.617645    4.653921
H       -4.366416    0.978863    4.241353
C        2.750046    0.231289    1.248189
C        4.126088    0.871630    1.496126
C        2.048705   -0.153072    2.564092
H        2.951660   -0.711582    0.721234
C        4.994470   -0.042046    2.369616
H        4.025322    1.849183    1.985955
H        4.638051    1.042649    0.541703
C        2.942741   -1.038422    3.437573
H        1.781063    0.753288    3.128592
H        1.110808   -0.679977    2.341230
C        4.302610   -0.385580    3.689303
H        5.962275    0.439051    2.556571
H        5.204324   -0.970693    1.818407
H        2.436378   -1.250988    4.387039
H        3.090592   -2.006304    2.937633
H        4.936779   -1.049477    4.288557
H        4.162738    0.534750    4.276815
C        0.780459    2.496526    0.964871
C        1.685183    3.411466    1.809023
C       -0.080105    3.331024   -0.002344
H        0.086383    2.001734    1.663484
C        0.860295    4.474446    2.544026
H        2.423770    3.910639    1.169646
H        2.246722    2.823221    2.541675
C       -0.887801    4.403943    0.734615
H        0.569189    3.827984   -0.736345
H       -0.749875    2.674548   -0.572477
C        0.017503    5.305021    1.575782
H        1.528132    5.123026    3.123859
H        0.196814    3.978556    3.268918
H       -1.458707    4.999040    0.010933
H       -1.624036    3.919423    1.393971
H       -0.581235    6.041753    2.124688
H        0.684358    5.872504    0.909848
C        2.591198    1.655261   -1.337672
C        1.789158    1.715918   -2.652290
C        3.390480    2.958891   -1.160662
H        3.320448    0.837213   -1.452764
C        2.713837    1.949925   -3.850488
H        1.051272    2.530195   -2.597638
H        1.214586    0.790813   -2.787007
C        4.326780    3.184670   -2.353644
H        2.697632    3.809184   -1.092262
H        3.969894    2.949940   -0.232168
C        3.554678    3.215930   -3.673713
H        2.122047    2.009594   -4.772084
H        3.383334    1.083289   -3.961028
H        4.883611    4.119554   -2.215080
H        5.070876    2.375190   -2.384536
H        4.245982    3.335154   -4.516477
H        2.891567    4.093897   -3.682181
C        1.430167   -1.974127   -1.089780
C        1.604686   -2.854826    0.008877
C        2.580993   -1.740671   -1.885466
C        2.834578   -3.395050    0.330830
C        3.799937   -2.288222   -1.540347
C        3.965388   -3.111882   -0.432787
F        0.188604   -2.397226   -1.950727
F        5.160404   -3.631479   -0.108061
F        2.949173   -4.187462    1.401487
F        4.878961   -2.013758   -2.294441
F        0.541088   -3.160369    0.789860
H        2.513119   -1.134442   -2.781735
117
TS-1-p-CFpara.log
Pd        0.002914   -0.580942    0.596964
P       -1.684944    0.868394   -0.104535
P        2.439430   -0.177877    0.141035
C        3.109487   -1.852555   -0.334064
C        4.455054   -1.959776   -1.072793
C        3.082956   -2.782839    0.895568
H        2.334089   -2.228462   -1.021056
C        4.752328   -3.415494   -1.453703
H        5.269998   -1.576687   -0.444833
H        4.446967   -1.349068   -1.981874
C        3.387610   -4.230217    0.500661
H        3.833402   -2.448819    1.627861
H        2.105875   -2.735735    1.390590
C        4.723702   -4.339173   -0.235304
H        5.725417   -3.472991   -1.957137
H        4.000050   -3.755182   -2.180816
H        3.389598   -4.863345    1.396004
H        2.578942   -4.600022   -0.145754
H        4.909043   -5.375934   -0.541213
H        5.539396   -4.061112    0.449130
C        3.404151    0.427316    1.615898
C        4.938328    0.310649    1.622911
C        2.947672    1.853085    1.979165
H        3.031051   -0.231499    2.416984
C        5.525043    0.795686    2.953875
H        5.373495    0.896421    0.803832
H        5.237577   -0.729416    1.457553
C        3.561482    2.329098    3.298787
H        3.234250    2.552707    1.178396
H        1.852373    1.880862    2.049748
C        5.086672    2.224016    3.277708
H        6.619234    0.727673    2.920203
H        5.192418    0.125132    3.760013
H        3.249073    3.360856    3.501440
H        3.167483    1.712552    4.119720
H        5.503961    2.542388    4.240531
H        5.488681    2.909418    2.516494
C        2.724905    0.981613   -1.290890
C        4.135413    1.530359   -1.566420
C        2.102832    0.370335   -2.562284
H        2.100358    1.847572   -1.022790
C        4.128165    2.505293   -2.750778
H        4.835384    0.711234   -1.773984
H        4.515355    2.051509   -0.680982
C        2.111896    1.359228   -3.730762
H        2.664657   -0.526584   -2.858129
H        1.077879    0.035931   -2.352110
C        3.524584    1.876037   -4.006922
H        5.150048    2.851372   -2.948356
H        3.543076    3.396933   -2.478558
H        1.695337    0.879484   -4.624864
H        1.454716    2.210895   -3.494953
H        3.512677    2.602475   -4.828367
H        4.158241    1.038635   -4.334779
C       -2.848426   -0.034440   -1.239454
C       -4.273868    0.503925   -1.446622
C       -2.152168   -0.360520   -2.574654
H       -2.966466   -0.991455   -0.714296
C       -5.092889   -0.461600   -2.311531
H       -4.259516    1.492327   -1.924875
H       -4.771857    0.624282   -0.477162
C       -3.003515   -1.292364   -3.442674
H       -1.953840    0.565075   -3.135452
H       -1.178056   -0.828318   -2.376669
C       -4.410969   -0.732551   -3.652998
H       -6.099690   -0.054407   -2.465900
H       -5.211807   -1.410873   -1.768294
H       -2.505345   -1.452901   -4.406624
H       -3.072242   -2.276020   -2.958101
H       -5.010606   -1.429415   -4.250700
H       -4.350862    0.205308   -4.226227
C       -1.026508    2.347226   -1.037107
C       -2.006954    3.189158   -1.874038
C       -0.197695    3.258428   -0.113039
H       -0.321368    1.881226   -1.744477
C       -1.263551    4.276179   -2.659612
H       -2.750866    3.664095   -1.222536
H       -2.559362    2.554992   -2.574224
C        0.531084    4.353868   -0.897215
H       -0.861467    3.739035    0.618523
H        0.519350    2.660695    0.463092
C       -0.443475    5.179586   -1.737976
H       -1.982531    4.870001   -3.236999
H       -0.592772    3.798144   -3.389890
H        1.084334    4.999335   -0.203525
H        1.277517    3.894018   -1.562658
H        0.099125    5.931706   -2.323218
H       -1.123580    5.728705   -1.070137
C       -2.714679    1.454026    1.334689
C       -1.868163    1.643449    2.609623
C       -3.620473    2.682874    1.133813
H       -3.367769    0.585804    1.520508
C       -2.763471    1.859787    3.832614
H       -1.204431    2.512239    2.486096
H       -1.226623    0.769668    2.766219
C       -4.529439    2.886820    2.351544
H       -2.997914    3.579858    1.008344
H       -4.228306    2.592292    0.228201
C       -3.714369    3.042258    3.636556
H       -2.141825    2.014839    4.723026
H       -3.344538    0.943803    4.008667
H       -5.166883    3.765719    2.193937
H       -5.201397    2.021309    2.447065
H       -4.382447    3.142439    4.500491
H       -3.129948    3.973043    3.579926
C       -1.296546   -2.193741    0.968266
C       -1.389945   -3.042448   -0.168440
C       -2.494968   -2.108681    1.726034
C       -2.563432   -3.673247   -0.528823
C       -3.659692   -2.734332    1.335491
C       -3.737797   -3.534399    0.199290
F       -2.491198   -1.363590    2.852940
F       -4.760763   -2.554408    2.086526
F       -2.562560   -4.437447   -1.635778
F       -0.280728   -3.220406   -0.927673
F       -0.078926   -2.534651    1.835183
H       -4.652116   -4.037240   -0.085017
117
TS-1-p.log
Pd       -0.034657   -0.663906   -0.187283
P        1.404859    1.330507   -0.012836
P       -2.424789   -0.427441   -0.125882
C       -2.959380    0.366163    1.475937
C       -4.425649    0.786017    1.681482
C       -2.460763   -0.488240    2.658433
H       -2.362285    1.293247    1.483856
C       -4.607967    1.499586    3.026782
H       -5.086307   -0.088560    1.647450
H       -4.750595    1.452789    0.875872
C       -2.662426    0.228524    3.996104
H       -3.009374   -1.441660    2.681013
H       -1.401328   -0.743055    2.518943
C       -4.121985    0.639960    4.194461
H       -5.662758    1.768966    3.161544
H       -4.041336    2.442872    3.013460
H       -2.328606   -0.417598    4.817144
H       -2.026698    1.126529    4.023903
H       -4.241825    1.180465    5.141200
H       -4.747064   -0.262701    4.264665
C       -3.136753   -2.159222   -0.163344
C       -4.577429   -2.424804    0.307266
C       -2.873605   -2.791615   -1.544007
H       -2.476423   -2.681340    0.545948
C       -4.896476   -3.925231    0.277233
H       -5.302109   -1.888736   -0.317906
H       -4.713525   -2.058530    1.330168
C       -3.207856   -4.285384   -1.552942
H       -3.483626   -2.289835   -2.309050
H       -1.824139   -2.640419   -1.827724
C       -4.647478   -4.535358   -1.102153
H       -5.936491   -4.086076    0.586929
H       -4.264916   -4.440121    1.016467
H       -3.041470   -4.696054   -2.556189
H       -2.518224   -4.812825   -0.877528
H       -4.863197   -5.610566   -1.086958
H       -5.339220   -4.084511   -1.829589
C       -3.220466    0.526272   -1.520992
C       -4.709893    0.307204   -1.840271
C       -2.917672    2.028881   -1.378646
H       -2.650825    0.172493   -2.395719
C       -5.124683    1.093362   -3.089840
H       -5.333173    0.618292   -0.991447
H       -4.915356   -0.754137   -2.007378
C       -3.335835    2.806321   -2.629991
H       -3.459338    2.436678   -0.512833
H       -1.849938    2.173979   -1.178207
C       -4.813715    2.583656   -2.954235
H       -6.193538    0.941159   -3.283682
H       -4.586546    0.690113   -3.960566
H       -3.136020    3.875835   -2.491199
H       -2.720004    2.478875   -3.481183
H       -5.087476    3.116009   -3.873119
H       -5.428068    3.010139   -2.147202
C        1.907892    1.284121    1.787745
C        3.258872    1.864297    2.238221
C        0.756211    1.790178    2.675894
H        1.971590    0.202164    1.967302
C        3.504114    1.568093    3.723336
H        3.298375    2.949357    2.074281
H        4.072183    1.422932    1.650421
C        1.022441    1.495241    4.154461
H        0.625560    2.874796    2.547043
H       -0.184269    1.317725    2.363253
C        2.362651    2.080872    4.602563
H        4.457231    2.012246    4.035776
H        3.602507    0.481158    3.859155
H        0.205791    1.895812    4.768859
H        1.029743    0.405905    4.306226
H        2.553609    1.835196    5.654165
H        2.318320    3.178597    4.537293
C        0.821190    3.070090   -0.364230
C        1.626575    4.257873    0.192945
C        0.569289    3.270389   -1.870247
H       -0.164643    3.091779    0.130647
C        0.917153    5.587603   -0.090113
H        2.625396    4.280283   -0.260322
H        1.773388    4.153218    1.272307
C       -0.147325    4.595709   -2.143368
H        1.531395    3.278562   -2.400903
H       -0.004419    2.429544   -2.282429
C        0.644382    5.777913   -1.582620
H        1.520048    6.417759    0.297981
H       -0.037418    5.609343    0.456975
H       -0.312062    4.717302   -3.221222
H       -1.140740    4.572833   -1.671610
H        0.104185    6.716621   -1.755508
H        1.601345    5.860416   -2.118849
C        2.976443    1.027442   -0.971860
C        2.684993    0.479078   -2.382581
C        4.036011    2.138045   -1.084865
H        3.423114    0.195399   -0.399190
C        3.956659   -0.086308   -3.020557
H        2.297549    1.289865   -3.016343
H        1.904615   -0.286344   -2.346727
C        5.324411    1.587916   -1.709895
H        3.649435    2.942060   -1.727370
H        4.258416    2.591915   -0.114624
C        5.064858    0.967379   -3.084668
H        3.733506   -0.468981   -4.023648
H        4.302381   -0.947197   -2.427766
H        6.070493    2.388442   -1.788786
H        5.749743    0.826225   -1.039408
H        5.987513    0.529546   -3.484353
H        4.764043    1.761745   -3.783999
H       -0.065217   -2.245589   -0.097101
C        1.434897   -2.168404   -0.066187
C        2.046958   -2.485252    1.145724
C        2.035038   -2.747224   -1.183895
C        3.203320   -3.247200    1.251110
C        3.191849   -3.513977   -1.127548
C        3.788068   -3.762701    0.101830
F        1.481588   -2.575739   -2.399490
F        3.733643   -4.018808   -2.238209
F        4.897933   -4.497150    0.179133
F        3.757123   -3.491015    2.441424
F        1.510907   -2.038647    2.301403
161
TS-2-diFB-H24.log
Zn       -2.688364    0.051678    0.136936
N       -3.921929    1.314505    0.999947
C       -5.191917    1.001541    1.238791
C       -5.772732   -0.251379    0.972638
H       -6.813437   -0.348633    1.260036
C       -6.134227    2.064751    1.766976
H       -5.660227    2.707497    2.511752
H       -7.027210    1.608948    2.200433
H       -6.451823    2.712404    0.940058
C       -3.473195    2.658313    1.220710
C       -2.775619    2.971376    2.404636
C       -2.342713    4.287398    2.584911
H       -1.811767    4.556645    3.494139
C       -2.573528    5.261980    1.622307
H       -2.226887    6.279832    1.783378
C       -3.234976    4.927988    0.448236
H       -3.392270    5.690939   -0.310489
C       -3.691657    3.628890    0.223161
C       -2.514983    1.921719    3.479624
H       -2.459644    0.947341    2.979379
C       -1.187116    2.135544    4.213463
H       -0.351798    2.253200    3.513877
H       -0.975333    1.270634    4.852437
H       -1.217221    3.017483    4.864737
C       -3.664221    1.850353    4.495209
H       -3.827101    2.828043    4.966016
H       -3.428856    1.128650    5.286390
H       -4.603022    1.535098    4.029066
C       -4.357620    3.275940   -1.101318
H       -4.903906    2.335294   -0.970933
C       -5.372557    4.328194   -1.560607
H       -6.111149    4.543901   -0.779660
H       -5.907913    3.972268   -2.448102
H       -4.887156    5.272769   -1.831948
C       -3.295522    3.039076   -2.184652
H       -2.711999    3.951133   -2.362031
H       -3.765875    2.745022   -3.131422
H       -2.589570    2.250768   -1.895114
N       -3.979297   -1.422741   -0.143464
C       -5.231022   -1.355146    0.286903
C       -6.168036   -2.513012    0.017736
H       -5.791179   -3.428170    0.487354
H       -6.234539   -2.714176   -1.056641
H       -7.169176   -2.308184    0.401751
C       -3.562927   -2.520131   -0.967631
C       -3.589173   -2.368267   -2.368609
C       -3.147658   -3.428137   -3.162541
H       -3.159999   -3.326327   -4.245687
C       -2.684128   -4.608009   -2.597004
H       -2.344429   -5.421036   -3.233817
C       -2.644103   -4.734845   -1.214882
H       -2.266103   -5.654859   -0.773128
C       -3.073010   -3.701633   -0.379985
C       -4.085214   -1.095667   -3.044156
H       -4.349961   -0.373967   -2.262365
C       -2.992980   -0.458124   -3.912598
H       -2.098528   -0.231883   -3.320888
H       -3.355473    0.476500   -4.358202
H       -2.693450   -1.124720   -4.730773
C       -5.351450   -1.358787   -3.869696
H       -5.153083   -2.066271   -4.683770
H       -5.718799   -0.427887   -4.317376
H       -6.154630   -1.777553   -3.252188
C       -2.953410   -3.860005    1.128224
H       -3.492614   -3.031317    1.600394
C       -3.571621   -5.167049    1.637857
H       -4.615274   -5.273856    1.319593
H       -3.545716   -5.196569    2.733197
H       -3.022719   -6.043356    1.273568
C       -1.483349   -3.753720    1.553399
H       -0.880978   -4.549546    1.095973
H       -1.385827   -3.841004    2.642190
H       -1.050681   -2.792630    1.248724
Pd       -0.152622    0.167787    0.205466
H       -1.424310   -0.069882   -0.955081
Zn        2.490217    0.128063    0.153140
N        3.592239    1.761997    0.101452
N        3.523689   -0.815318    1.585307
C        4.463166    2.035755    1.067654
C        3.531913    2.628143   -1.040726
C        4.438451   -0.186773    2.300781
C        3.221767   -2.199640    1.778252
C        4.800596    1.164237    2.115245
C        5.210682    3.352811    1.031073
C        4.465155    2.441008   -2.081230
C        2.525943    3.604421   -1.140061
C        5.182932   -0.899319    3.412902
C        2.360675   -2.610978    2.815141
C        3.717480   -3.127504    0.834641
H        5.532511    1.543359    2.820943
H        5.942297    3.352467    0.214736
H        5.741806    3.524547    1.969601
H        4.529669    4.188573    0.845567
C        4.379982    3.257202   -3.208244
C        5.522802    1.344712   -2.024434
C        2.488416    4.406789   -2.282771
C        1.465343    3.793375   -0.065440
H        5.085176   -1.985064    3.354974
H        4.791198   -0.570176    4.382332
H        6.243823   -0.635102    3.382221
C        1.998283   -3.959503    2.879947
C        1.838498   -1.656451    3.882552
C        3.334097   -4.463068    0.949031
C        4.670743   -2.685897   -0.269393
H        5.087415    3.120459   -4.023447
C        3.404238    4.240889   -3.311188
H        5.583511    0.977371   -0.994185
C        5.113369    0.158468   -2.908168
C        6.918928    1.846910   -2.410060
H        1.718879    5.171509   -2.369611
H        1.630078    3.036878    0.709704
C        1.557063    5.170685    0.602772
C        0.060821    3.571014   -0.639585
H        1.331808   -4.292783    3.673337
C        2.473564   -4.880876    1.958295
H        2.203871   -0.650211    3.648884
C        0.307104   -1.590811    3.907744
C        2.357353   -2.049669    5.274088
H        3.705341   -5.190884    0.232493
H        4.427776   -1.646501   -0.520388
C        6.123001   -2.701036    0.227047
C        4.538014   -3.500121   -1.558768
H        3.355462    4.872079   -4.195133
H        4.138588   -0.245130   -2.609268
H        5.854442   -0.648966   -2.841090
H        5.037143    0.463785   -3.959080
H        6.969117    2.142268   -3.464606
H        7.661302    1.054999   -2.256882
H        7.216228    2.712841   -1.807103
H        2.530163    5.326325    1.083409
H        0.778127    5.271020    1.368838
H        1.412842    5.976263   -0.127956
H       -0.203065    4.358558   -1.358320
H       -0.689339    3.581925    0.159633
H       -0.004875    2.607378   -1.159326
H        2.180468   -5.925557    2.028369
H       -0.098085   -1.294558    2.935073
H       -0.024875   -0.856723    4.652501
H       -0.127260   -2.560040    4.182335
H        1.939411   -3.014295    5.587104
H        2.059566   -1.302329    6.019083
H        3.447863   -2.141368    5.296959
H        6.258827   -2.050016    1.097558
H        6.802497   -2.355441   -0.561726
H        6.422081   -3.716957    0.513911
H        4.901372   -4.527673   -1.435466
H        5.138654   -3.038049   -2.350712
H        3.498129   -3.540453   -1.902806
H        0.693704    0.609284    1.500711
C        1.407009   -0.840247   -1.261947
C        1.234677   -0.343777   -2.555382
C        1.021036   -2.188837   -1.094972
C        0.753423   -1.072330   -3.633160
C        0.518637   -2.972322   -2.131679
C        0.400730   -2.389092   -3.382993
H       -0.566166    0.849225    1.552732
F        1.550179    0.945360   -2.803671
H        0.642913   -0.630951   -4.617831
H        0.205236   -3.999728   -1.978244
H        1.114718   -2.648630   -0.112759
F       -0.074397   -3.123086   -4.407074
161
TS-2-diFB-H26.log
Zn       -2.774509   -0.095011    0.047843
N       -4.128733    0.998708    0.949776
C       -5.401583    0.620527    1.041115
C       -5.917312   -0.589057    0.546301
H       -6.977195   -0.743814    0.713574
C       -6.415137    1.565885    1.655447
H       -6.012055    2.097405    2.520258
H       -7.315128    1.023788    1.954184
H       -6.706124    2.325354    0.919138
C       -3.748078    2.312057    1.377685
C       -3.104028    2.476090    2.620306
C       -2.718872    3.765430    2.995550
H       -2.226605    3.920500    3.951854
C       -2.950415    4.857079    2.167981
H       -2.643625    5.852204    2.480805
C       -3.564399    4.672418    0.935984
H       -3.723861    5.529823    0.286699
C       -3.967413    3.404706    0.515203
C       -2.853793    1.291592    3.548033
H       -2.705107    0.406851    2.916793
C       -1.595885    1.452111    4.407382
H       -0.721757    1.716972    3.802181
H       -1.378536    0.508550    4.921373
H       -1.724384    2.218942    5.181054
C       -4.065467    1.011645    4.448415
H       -4.318776    1.897968    5.043661
H       -3.843653    0.190923    5.140797
H       -4.948266    0.725210    3.868350
C       -4.576151    3.214294   -0.869888
H       -5.136791    2.273585   -0.872510
C       -5.558979    4.325638   -1.252632
H       -6.326231    4.468645   -0.482687
H       -6.061612    4.074729   -2.193525
H       -5.052020    5.285798   -1.402933
C       -3.472925    3.082354   -1.929668
H       -2.881402    4.003963   -1.991676
H       -3.907370    2.887607   -2.918376
H       -2.778743    2.265615   -1.695422
N       -3.981223   -1.574419   -0.502290
C       -5.272974   -1.584651   -0.214319
C       -6.140162   -2.710797   -0.735869
H       -5.796063   -3.677539   -0.352411
H       -6.078781   -2.765467   -1.827940
H       -7.183828   -2.570502   -0.447948
C       -3.416764   -2.588729   -1.342140
C       -3.224754   -2.321350   -2.710432
C       -2.613561   -3.299205   -3.498991
H       -2.464004   -3.110203   -4.560371
C       -2.193666   -4.503366   -2.953807
H       -1.721408   -5.253906   -3.583556
C       -2.379010   -4.747854   -1.597798
H       -2.043255   -5.692089   -1.176582
C       -2.988549   -3.804532   -0.771298
C       -3.670357   -1.015986   -3.357353
H       -4.063102   -0.362871   -2.569056
C       -2.501704   -0.282211   -4.027391
H       -1.686220   -0.099572   -3.318950
H       -2.835923    0.684651   -4.423514
H       -2.092819   -0.861688   -4.864381
C       -4.806056   -1.252943   -4.361713
H       -4.475515   -1.896895   -5.185740
H       -5.142672   -0.302936   -4.793177
H       -5.669441   -1.734802   -3.888481
C       -3.142555   -4.065674    0.720872
H       -3.988840   -3.471288    1.082787
C       -3.443648   -5.529812    1.054330
H       -4.296315   -5.909435    0.479043
H       -3.679330   -5.629165    2.119844
H       -2.584184   -6.179677    0.852573
C       -1.898503   -3.584195    1.476001
H       -1.006593   -4.142423    1.166183
H       -2.029048   -3.711690    2.557871
H       -1.694000   -2.524464    1.280799
Pd       -0.229557    0.190844    0.213968
H       -1.446711   -0.153518   -0.958292
Zn        2.330641    0.239087    0.276167
N        3.346458    1.947597    0.200970
N        3.556969   -0.698374    1.534195
C        4.185856    2.261350    1.180782
C        3.242548    2.843201   -0.915844
C        4.399949   -0.009305    2.289789
C        3.527760   -2.127217    1.628288
C        4.596726    1.382129    2.198342
C        4.816988    3.638454    1.203289
C        4.173567    2.721832   -1.967191
C        2.211137    3.796973   -0.972709
C        5.238298   -0.728673    3.327299
C        2.811975   -2.758589    2.661427
C        4.174288   -2.879094    0.624345
H        5.277484    1.803276    2.929082
H        5.538163    3.741416    0.385124
H        5.338700    3.810482    2.146946
H        4.065228    4.419880    1.061329
C        4.060942    3.579588   -3.061123
C        5.279004    1.672136   -1.959983
C        2.143477    4.638379   -2.084954
C        1.153817    3.919662    0.114788
H        5.704737   -1.624269    2.906724
H        4.612847   -1.056235    4.164221
H        6.018534   -0.072496    3.718023
C        2.787006   -4.154178    2.694676
C        2.020739   -1.975845    3.701639
C        4.126464   -4.270735    0.705638
C        4.911123   -2.194229   -0.523013
H        4.771396    3.494913   -3.881486
C        3.058117    4.537995   -3.123513
H        5.251667    1.149609   -0.997399
C        5.048375    0.626990   -3.059184
C        6.672689    2.296548   -2.104375
H        1.352578    5.384130   -2.139147
H        1.361423    3.161187    0.877456
C        1.175195    5.291199    0.801049
C       -0.240513    3.636579   -0.455406
H        2.235922   -4.658865    3.485662
C        3.444083   -4.908788    1.734321
H        2.282060   -0.916164    3.606689
C        0.517492   -2.099420    3.426179
C        2.333049   -2.414800    5.137971
H        4.622711   -4.870784   -0.052195
H        4.368169   -1.269271   -0.755210
C        6.337235   -1.790932   -0.124033
C        4.938206   -3.026758   -1.807995
H        2.987311    5.201493   -3.981948
H        4.083431    0.120851   -2.937682
H        5.839361   -0.133715   -3.037956
H        5.057230    1.091848   -4.052731
H        6.794423    2.787477   -3.077386
H        7.446154    1.523325   -2.023933
H        6.863324    3.046158   -1.328046
H        2.141210    5.498270    1.275992
H        0.399474    5.335719    1.575441
H        0.976952    6.097389    0.083922
H       -0.540414    4.419332   -1.165278
H       -0.988115    3.603518    0.345875
H       -0.262754    2.676673   -0.985360
H        3.417256   -5.994830    1.779410
H        0.274886   -1.768504    2.411210
H       -0.058108   -1.487048    4.132952
H        0.189073   -3.141330    3.529991
H        1.985255   -3.437010    5.328615
H        1.824199   -1.758236    5.853260
H        3.407048   -2.387769    5.354950
H        6.341761   -1.081284    0.709902
H        6.850937   -1.313869   -0.968666
H        6.919244   -2.672889    0.172085
H        5.585039   -3.907422   -1.712277
H        5.333769   -2.422663   -2.632234
H        3.933780   -3.363984   -2.088280
H        0.515500    0.713676    1.548828
C        1.289128   -0.742510   -1.259953
C        1.338593   -0.216297   -2.551397
C        1.142636   -2.132598   -1.243707
C        1.281160   -0.956977   -3.723887
C        1.066109   -2.943759   -2.366510
C        1.141132   -2.337012   -3.616381
H       -0.734900    0.835233    1.559249
F        1.031547   -2.750020   -0.047591
F        1.431114    1.124763   -2.688596
H        1.327125   -0.453058   -4.684030
H        1.078448   -2.944867   -4.515116
H        0.925273   -4.013387   -2.250381
161
TS-2-diFB-H35.log
Zn       -2.716934   -0.182101    0.082302
N       -4.216255    0.785193    0.883133
C       -5.435248    0.256984    0.955368
C       -5.767940   -1.048414    0.553102
H       -6.801491   -1.333582    0.713978
C       -6.587151    1.116761    1.434989
H       -6.302134    1.765675    2.265966
H       -7.434709    0.496956    1.735915
H       -6.918127    1.769479    0.617303
C       -4.001055    2.154266    1.247072
C       -3.479419    2.456170    2.521301
C       -3.254753    3.797049    2.840515
H       -2.865087    4.055935    3.821537
C       -3.513034    4.809931    1.925334
H       -3.329447    5.847252    2.194197
C       -3.993378    4.491346    0.662399
H       -4.173290    5.287375   -0.056636
C       -4.244302    3.167382    0.299380
C       -3.183696    1.361330    3.540214
H       -2.956250    0.446085    2.980406
C       -1.967591    1.673254    4.417919
H       -1.091913    1.939838    3.815187
H       -1.711959    0.792954    5.018627
H       -2.166499    2.494290    5.117286
C       -4.402769    1.066205    4.425488
H       -4.730023    1.973363    4.948935
H       -4.152716    0.311167    5.180152
H       -5.247670    0.684971    3.843346
C       -4.720102    2.845598   -1.111895
H       -5.104073    1.819600   -1.118155
C       -5.858586    3.759586   -1.578210
H       -6.690653    3.762974   -0.864375
H       -6.241376    3.420846   -2.547591
H       -5.523534    4.795597   -1.704810
C       -3.544559    2.897543   -2.098092
H       -3.113725    3.906008   -2.135876
H       -3.873924    2.629829   -3.109766
H       -2.742906    2.207305   -1.807579
N       -3.697654   -1.823743   -0.411534
C       -4.975911   -2.000464   -0.120921
C       -5.658013   -3.281617   -0.547731
H       -5.155878   -4.147598   -0.102429
H       -5.596992   -3.405785   -1.634177
H       -6.708074   -3.290730   -0.249010
C       -2.989260   -2.765240   -1.228587
C       -2.911738   -2.541471   -2.617453
C       -2.156629   -3.423353   -3.392750
H       -2.089917   -3.264041   -4.467356
C       -1.480078   -4.490399   -2.818364
H       -0.885995   -5.159432   -3.435074
C       -1.546910   -4.683431   -1.445089
H       -0.995720   -5.506689   -0.995537
C       -2.294201   -3.832703   -0.629904
C       -3.602057   -1.365578   -3.296756
H       -4.114905   -0.778323   -2.525935
C       -2.585062   -0.442891   -3.982661
H       -1.829537   -0.085034   -3.273518
H       -3.089581    0.428833   -4.417420
H       -2.059019   -0.961632   -4.793521
C       -4.665908   -1.837630   -4.296262
H       -4.215370   -2.421288   -5.108012
H       -5.178197   -0.979433   -4.746799
H       -5.421462   -2.467933   -3.812885
C       -2.291099   -4.046081    0.876159
H       -3.030546   -3.367587    1.316195
C       -2.683931   -5.475688    1.266390
H       -3.656697   -5.756956    0.845992
H       -2.745036   -5.569136    2.356871
H       -1.946564   -6.206478    0.914111
C       -0.920948   -3.679953    1.461300
H       -0.130776   -4.326604    1.058393
H       -0.920711   -3.790562    2.552580
H       -0.651614   -2.641956    1.224379
Pd       -0.214143    0.237871    0.327130
H       -1.393154   -0.025820   -0.911200
Zn        2.295777    0.401884    0.411382
N        3.333829    2.078077    0.228615
N        3.490552   -0.470802    1.740908
C        4.260761    2.418004    1.112552
C        3.124556    2.865209   -0.948024
C        4.398517    0.232153    2.400699
C        3.318969   -1.875287    1.966649
C        4.688742    1.592152    2.165597
C        4.964608    3.750230    0.970021
C        3.957793    2.651407   -2.066918
C        2.032251    3.751831   -1.017031
C        5.214554   -0.409231    3.506288
C        2.539616   -2.343388    3.042091
C        3.883352   -2.773603    1.031616
H        5.438260    2.022084    2.821699
H        5.681420    3.709785    0.141515
H        5.510673    4.002141    1.881667
H        4.256535    4.551582    0.741369
C        3.665171    3.325603   -3.252580
C        5.145462    1.694599   -2.029326
C        1.788626    4.412490   -2.223785
C        1.118243    4.014161    0.173208
H        5.244685   -1.497624    3.427826
H        4.774047   -0.149805    4.476038
H        6.237012   -0.022553    3.495497
C        2.332410   -3.720625    3.161267
C        1.941596   -1.418347    4.094954
C        3.647722   -4.138174    1.196670
C        4.749597   -2.267893   -0.117763
H        4.287272    3.158883   -4.129563
C        2.588222    4.198994   -3.338263
H        5.285231    1.358042   -0.996179
C        4.891250    0.444946   -2.883491
C        6.444572    2.382292   -2.469777
H        0.950656    5.103254   -2.292109
H        1.394613    3.314588    0.969965
C        1.304197    5.438240    0.714011
C       -0.355894    3.767260   -0.170540
H        1.732473   -4.097874    3.987321
C        2.875264   -4.613767    2.250723
H        2.206711   -0.387463    3.834091
C        0.411035   -1.501881    4.135512
C        2.508377   -1.724684    5.489556
H        4.068854   -4.845003    0.487472
H        4.312263   -1.324219   -0.468200
C        6.179810   -1.959219    0.348727
C        4.797727   -3.218577   -1.316848
H        2.374097    4.712364   -4.272088
H        4.005228   -0.102630   -2.543561
H        5.753615   -0.232640   -2.833977
H        4.732159    0.711869   -3.935784
H        6.409371    2.667797   -3.527770
H        7.296237    1.704516   -2.339667
H        6.640626    3.290956   -1.888930
H        2.337964    5.624830    1.026516
H        0.653414    5.605140    1.580543
H        1.046879    6.184204   -0.048169
H       -0.724228    4.492305   -0.908070
H       -0.983575    3.857290    0.724619
H       -0.506263    2.760671   -0.580376
H        2.701205   -5.681303    2.360719
H       -0.030603   -1.265856    3.162539
H        0.015551   -0.791201    4.871710
H        0.077205   -2.505092    4.429145
H        2.181774   -2.713016    5.835182
H        2.153254   -0.986022    6.217812
H        3.603027   -1.719196    5.500356
H        6.204469   -1.181770    1.118152
H        6.786845   -1.610728   -0.496086
H        6.653348   -2.860680    0.757322
H        5.390356   -4.115643   -1.098118
H        5.274406   -2.714986   -2.165804
H        3.799307   -3.538954   -1.631397
H        0.409790    0.685175    1.745418
C        1.281271   -0.400203   -1.268828
C        1.247224    0.372772   -2.447017
C        1.396080   -1.796986   -1.407680
C        1.298584   -0.246849   -3.684358
C        1.456396   -2.366615   -2.671402
C        1.405358   -1.621040   -3.837116
H       -0.808798    0.700376    1.725554
H        1.166137    1.456985   -2.417795
H        1.453497   -2.085841   -4.815825
H        1.426460   -2.456204   -0.542170
F        1.585697   -3.707108   -2.783247
F        1.248263    0.509145   -4.802123
161
TS-2-diFB-H46.log
Zn       -2.690542   -0.079008    0.130774
N       -4.064820    1.021842    0.994171
C       -5.309115    0.584825    1.163044
C       -5.754585   -0.708757    0.836749
H       -6.791314   -0.915661    1.076796
C       -6.368684    1.539437    1.675427
H       -5.992022    2.193586    2.464641
H       -7.238052    0.991551    2.045649
H       -6.700524    2.186677    0.853728
C       -3.740250    2.383710    1.301176
C       -3.143252    2.688877    2.541034
C       -2.834582    4.023615    2.812686
H       -2.387553    4.285982    3.767968
C       -3.081722    5.025610    1.882604
H       -2.833117    6.058243    2.114815
C       -3.631619    4.700705    0.650081
H       -3.800164    5.486330   -0.083048
C       -3.967941    3.383273    0.335582
C       -2.855315    1.606191    3.575182
H       -2.707448    0.665382    3.031245
C       -1.578780    1.873821    4.378696
H       -0.722986    2.071787    3.723236
H       -1.340683    0.998595    4.993648
H       -1.694338    2.724942    5.060627
C       -4.039194    1.402746    4.531229
H       -4.289796    2.340622    5.042817
H       -3.788637    0.656998    5.294867
H       -4.933131    1.051048    4.006554
C       -4.518981    3.051348   -1.045473
H       -4.954038    2.046490   -1.007803
C       -5.628433    4.010588   -1.490355
H       -6.429415    4.074170   -0.744534
H       -6.067257    3.668168   -2.434390
H       -5.247289    5.024690   -1.657602
C       -3.383292    3.019070   -2.078480
H       -2.905588    4.003674   -2.160003
H       -3.766185    2.742429   -3.068755
H       -2.605867    2.297141   -1.799835
N       -3.813272   -1.661382   -0.237085
C       -5.077319   -1.735861    0.151128
C       -5.874986   -2.979084   -0.176270
H       -5.388326   -3.867056    0.241421
H       -5.926679   -3.127677   -1.260263
H       -6.890409   -2.913674    0.219302
C       -3.245754   -2.683230   -1.068302
C       -3.300964   -2.532659   -2.468945
C       -2.687035   -3.498682   -3.267606
H       -2.719173   -3.395338   -4.350582
C       -2.027782   -4.584155   -2.705255
H       -1.557809   -5.328591   -3.343952
C       -1.968129   -4.710003   -1.323773
H       -1.439644   -5.553879   -0.885148
C       -2.570711   -3.771128   -0.484186
C       -3.995527   -1.351730   -3.135837
H       -4.442255   -0.730512   -2.351047
C       -2.992998   -0.478884   -3.902951
H       -2.199807   -0.110024   -3.242352
H       -3.499904    0.386560   -4.348155
H       -2.515174   -1.042230   -4.714275
C       -5.131343   -1.809998   -4.059692
H       -4.749077   -2.408909   -4.894780
H       -5.652786   -0.943900   -4.483658
H       -5.867559   -2.419439   -3.522760
C       -2.459895   -3.935410    1.024194
H       -3.098180   -3.177933    1.492985
C       -2.951934   -5.309838    1.494322
H       -3.975918   -5.512352    1.158498
H       -2.936412   -5.364181    2.588991
H       -2.312941   -6.116512    1.116069
C       -1.021286   -3.685531    1.493332
H       -0.324002   -4.408845    1.053003
H       -0.952701   -3.772303    2.584484
H       -0.671178   -2.686583    1.205824
Pd       -0.175410    0.291779    0.234028
H       -1.418809    0.011777   -0.941377
Zn        2.426751    0.255332    0.229967
N        3.501469    1.925821    0.112474
N        3.553910   -0.654269    1.592938
C        4.445343    2.212649    0.998338
C        3.327885    2.755110   -1.040000
C        4.509223   -0.003770    2.239494
C        3.326085   -2.049073    1.836276
C        4.856394    1.346520    2.023224
C        5.192741    3.524341    0.884546
C        4.136969    2.519758   -2.172791
C        2.299290    3.716864   -1.073940
C        5.324330   -0.703850    3.309606
C        2.582295   -2.473409    2.953276
C        3.806615   -2.977537    0.887617
H        5.634552    1.730258    2.674177
H        5.871441    3.498794    0.024103
H        5.784337    3.715753    1.782254
H        4.505611    4.359704    0.723093
C        3.892040    3.256250   -3.331792
C        5.244285    1.470793   -2.177284
C        2.100932    4.436831   -2.254977
C        1.395861    3.987555    0.122147
H        5.378103   -1.782930    3.152168
H        4.866331   -0.529830    4.289967
H        6.337663   -0.295999    3.340673
C        2.340239   -3.841084    3.107499
C        2.041416   -1.510165    4.002927
C        3.550585   -4.331725    1.093695
C        4.595882   -2.513188   -0.331270
H        4.500669    3.077902   -4.216195
C        2.882717    4.210002   -3.379595
H        5.352139    1.081305   -1.159128
C        4.887765    0.284522   -3.084038
C        6.596519    2.067336   -2.588638
H        1.313323    5.186759   -2.294111
H        1.641298    3.256476    0.900419
C        1.631951    5.389189    0.700195
C       -0.085253    3.807263   -0.233806
H        1.764495   -4.185488    3.964622
C        2.820650   -4.766502    2.193802
H        2.369221   -0.497986    3.740507
C        0.508236   -1.500791    4.028795
C        2.575630   -1.841986    5.404278
H        3.913965   -5.062206    0.376126
H        4.193618   -1.537466   -0.632243
C        6.078409   -2.302727    0.006260
C        4.458145   -3.439885   -1.541969
H        2.707973    4.776512   -4.290949
H        3.947088   -0.186943   -2.778066
H        5.680433   -0.474195   -3.049306
H        4.775481    0.605244   -4.127282
H        6.585271    2.409070   -3.630497
H        7.387397    1.313818   -2.497308
H        6.869862    2.924119   -1.962115
H        2.669999    5.530134    1.022015
H        0.983048    5.556365    1.568125
H        1.405188    6.164556   -0.042119
H       -0.420710    4.565553   -0.953714
H       -0.712471    3.898348    0.661077
H       -0.274295    2.818499   -0.670275
H        2.625361   -5.826770    2.334867
H        0.092229   -1.241391    3.050326
H        0.147653   -0.766951    4.760381
H        0.114412   -2.483070    4.318687
H        2.174464   -2.798299    5.760958
H        2.272456   -1.070234    6.121628
H        3.667760   -1.918902    5.423140
H        6.214935   -1.553379    0.793027
H        6.628485   -1.961491   -0.879837
H        6.532308   -3.241765    0.347034
H        4.979192   -4.392983   -1.389278
H        4.904237   -2.964167   -2.423191
H        3.407626   -3.654990   -1.765668
H        0.620873    0.707451    1.572080
C        1.367780   -0.363513   -1.414790
C        1.201802    0.476704   -2.538378
C        1.129972   -1.715532   -1.664723
C        0.836014    0.002383   -3.794713
C        0.762175   -2.253718   -2.889784
C        0.619411   -1.360053   -3.936485
H       -0.632467    0.769414    1.660578
H        0.707394    0.665278   -4.644486
H        0.561467   -3.312519   -3.010641
F        0.246413   -1.840357   -5.138975
H        1.357431    1.547692   -2.428579
F        1.250848   -2.596585   -0.647578
161
TS-2.log
Zn       -2.822818   -0.170993    0.153338
N       -4.321047    0.843839    0.880051
C       -5.545386    0.326778    0.972765
C       -5.895076   -0.981784    0.600894
H       -6.935815   -1.244508    0.753383
C       -6.685637    1.206125    1.445895
H       -6.381005    1.877638    2.251660
H       -7.526648    0.596804    1.784259
H       -7.035441    1.835487    0.618188
C       -4.106075    2.233279    1.156066
C       -3.524231    2.613328    2.382182
C       -3.287619    3.972068    2.603627
H       -2.847227    4.293370    3.543583
C       -3.600978    4.924982    1.642327
H       -3.408459    5.977317    1.836099
C       -4.151374    4.529094    0.430434
H       -4.376799    5.280165   -0.322737
C       -4.409482    3.184466    0.161623
C       -3.181844    1.581686    3.452141
H       -2.908732    0.652442    2.936587
C       -1.987118    1.985321    4.321481
H       -1.120688    2.270861    3.714280
H       -1.692932    1.141859    4.956794
H       -2.230419    2.821435    4.988282
C       -4.391355    1.269472    4.344742
H       -4.765959    2.183423    4.822550
H       -4.109189    0.564856    5.135932
H       -5.211817    0.818706    3.777842
C       -4.953268    2.767639   -1.200733
H       -5.403581    1.774350   -1.102794
C       -6.044779    3.707306   -1.723741
H       -6.844323    3.846379   -0.986678
H       -6.489284    3.295195   -2.636622
H       -5.646218    4.696671   -1.976193
C       -3.813807    2.644107   -2.222066
H       -3.323919    3.613064   -2.377640
H       -4.196823    2.295514   -3.189356
H       -3.042603    1.938600   -1.888112
N       -3.816160   -1.828980   -0.275353
C       -5.107275   -1.968552   -0.027105
C       -5.807918   -3.241589   -0.448674
H       -5.359491   -4.112519    0.041854
H       -5.698395   -3.396088   -1.527487
H       -6.871143   -3.208377   -0.203155
C       -3.080952   -2.837929   -0.978502
C       -2.852417   -2.686126   -2.359152
C       -2.046316   -3.627191   -3.005856
H       -1.862166   -3.529414   -4.074362
C       -1.471790   -4.681400   -2.310216
H       -0.837991   -5.397474   -2.827699
C       -1.702612   -4.813493   -0.945071
H       -1.239194   -5.636433   -0.407064
C       -2.506462   -3.904815   -0.257446
C       -3.459045   -1.546293   -3.168222
H       -4.008360   -0.893942   -2.478709
C       -2.384383   -0.694098   -3.856368
H       -1.677624   -0.277138   -3.129750
H       -2.847123    0.141897   -4.394952
H       -1.810869   -1.280044   -4.585062
C       -4.466502   -2.075059   -4.198150
H       -3.975528   -2.725072   -4.932295
H       -4.930861   -1.245137   -4.743502
H       -5.264108   -2.655882   -3.720561
C       -2.711368   -4.036576    1.246110
H       -3.638541   -3.515017    1.508127
C       -2.862704   -5.488675    1.709431
H       -3.638956   -6.015114    1.141756
H       -3.137080   -5.516409    2.770021
H       -1.927774   -6.050561    1.602502
C       -1.573600   -3.342426    2.004280
H       -0.610185   -3.824164    1.798379
H       -1.751519   -3.374121    3.086610
H       -1.476437   -2.290397    1.707228
Pd       -0.295395    0.333066    0.365979
H       -1.457895   -0.207171   -0.783123
Zn        2.218654    0.599745    0.457730
N        3.093397    2.319861    0.001598
N        3.525632    0.008007    1.825106
C        3.936519    2.875470    0.861872
C        2.878262    2.957551   -1.266287
C        4.313711    0.901613    2.411229
C        3.628488   -1.370603    2.205401
C        4.415607    2.252161    2.029273
C        4.498530    4.250597    0.568794
C        3.778439    2.695043   -2.318705
C        1.763116    3.792840   -1.459279
C        5.194953    0.472182    3.566471
C        2.949979   -1.849707    3.339928
C        4.372453   -2.240141    1.379636
H        5.074235    2.858205    2.640392
H        5.248187    4.187515   -0.228272
H        4.977605    4.669725    1.456053
H        3.721706    4.935878    0.220380
C        3.540723    3.283389   -3.560908
C        4.986264    1.779644   -2.151442
C        1.575017    4.368458   -2.717280
C        0.754704    4.078486   -0.354913
H        5.770686   -0.422457    3.311179
H        4.584451    0.219975    4.439561
H        5.885600    1.269957    3.846217
C        3.068538   -3.203429    3.661550
C        2.046536   -0.961580    4.185549
C        4.467346   -3.582169    1.747603
C        5.043904   -1.737596    0.104452
H        4.222094    3.084040   -4.385744
C        2.450383    4.118442   -3.764485
H        5.066779    1.502767   -1.094233
C        4.810902    0.484295   -2.954615
C        6.296793    2.472925   -2.545862
H        0.720304    5.022039   -2.880146
H        1.029441    3.477942    0.519107
C        0.766006    5.553089    0.068324
C       -0.658402    3.663090   -0.779396
H        2.548893   -3.591436    4.535261
C        3.828505   -4.063834    2.883769
H        2.196734    0.077847    3.872253
C        0.574819   -1.309704    3.927581
C        2.356818   -1.053263    5.684932
H        5.038185   -4.270509    1.130771
H        4.396772   -0.957985   -0.318847
C        6.405485   -1.086152    0.383397
C        5.195562   -2.824202   -0.964760
H        2.282581    4.571283   -4.738416
H        3.922539   -0.071070   -2.630898
H        5.684399   -0.168229   -2.828871
H        4.698882    0.694910   -4.025071
H        6.322039    2.706392   -3.616818
H        7.151431    1.821045   -2.329334
H        6.439831    3.411678   -1.998813
H        1.746100    5.864565    0.447186
H        0.027327    5.724257    0.860784
H        0.510685    6.207392   -0.774388
H       -1.029093    4.298939   -1.594252
H       -1.359047    3.752075    0.059951
H       -0.675699    2.624163   -1.129638
H        3.912179   -5.114071    3.151667
H        0.331033   -1.226543    2.863583
H       -0.087051   -0.632665    4.483318
H        0.357056   -2.337791    4.244335
H        2.124148   -2.048395    6.081951
H        1.750494   -0.329300    6.241510
H        3.411916   -0.851239    5.902133
H        6.313977   -0.206170    1.028190
H        6.872811   -0.761829   -0.555335
H        7.082242   -1.800652    0.868728
H        5.964141   -3.558152   -0.694063
H        5.501240   -2.371447   -1.914722
H        4.256974   -3.365302   -1.131444
H        0.356165    1.090480    1.634487
C        1.247777   -0.732342   -0.930291
C        1.220163   -0.420125   -2.288089
C        1.357383   -2.093136   -0.645512
C        1.300521   -1.370433   -3.298345
C        1.461477   -3.079730   -1.617553
C        1.425504   -2.710658   -2.955187
H       -0.895422    1.137244    1.584882
F        1.334525   -2.515314    0.626057
F        1.584890   -4.366856   -1.289397
F        1.498430   -3.638159   -3.904792
F        1.244542   -1.021754   -4.585151
F        1.065995    0.852135   -2.678583
