31
amineCuOAc.log
Cu        0.705689    2.101367    0.682265
C       -0.422579   -0.184442    2.527617
C       -0.652921   -1.155274    1.543019
C        0.118741   -2.311393    1.477107
C        1.136490   -2.527256    2.406239
C        1.369705   -1.576345    3.395154
C        0.597968   -0.415230    3.453112
H        1.740249   -3.427922    2.357961
H        2.157906   -1.730634    4.125506
C       -1.281840    1.084063    2.554057
H       -0.076517   -3.044119    0.700362
C       -2.762386    0.724862    2.755108
H       -2.896749    0.221653    3.716327
H       -3.378434    1.629914    2.750613
H       -3.126874    0.056558    1.969722
C       -0.854100    2.084049    3.629202
H       -0.988651    1.659046    4.626696
H        0.191288    2.385281    3.513029
H       -1.476133    2.982221    3.565681
H        0.808807    0.308052    4.230796
O        2.450046    2.495762    0.154335
C        3.311395    1.544129    0.026099
O        3.070279    0.349107    0.217444
C        4.695970    2.006846   -0.393722
H        4.635202    2.522317   -1.356528
H        5.082535    2.723444    0.336517
H        5.380948    1.162402   -0.474982
H       -1.443443   -1.020617    0.809268
N       -1.108492    1.770005    1.226077
H       -1.548280    1.211654    0.496957
H       -1.638604    2.639756    1.240934
15
Cu(OAc)2.log
C        2.596322   -1.566855   -1.604177
O        1.777463   -1.693756   -2.567155
O        2.190404   -0.920218   -0.589227
Cu        0.444667   -0.661441   -1.509133
C        3.959473   -2.175696   -1.654227
H        4.632002   -1.664817   -0.965521
H        4.349220   -2.143057   -2.672301
H        3.876914   -3.224512   -1.352740
C       -1.710239    0.235670   -1.409954
O       -0.889201    0.369300   -0.450141
O       -1.301602   -0.405309   -2.427772
C       -3.099977    0.777929   -1.333917
H       -3.751019   -0.006742   -0.936029
H       -3.455917    1.048731   -2.328287
H       -3.138139    1.634979   -0.661527
15
Cu(OAc)2-.log
C        2.947509   -1.763059   -1.135611
O        2.021100   -1.570143   -2.009189
O        2.834402   -1.552193    0.075654
Cu        0.334956   -0.919364   -1.549662
C        4.250151   -2.289759   -1.717152
H        4.640127   -1.576621   -2.449267
H        4.065947   -3.230414   -2.244016
H        4.991731   -2.448979   -0.933639
C       -2.018565    0.525986   -1.820025
O       -1.379535   -0.334729   -1.106367
O       -1.588069    1.050581   -2.851483
C       -3.400482    0.871618   -1.288027
H       -4.009328   -0.035068   -1.227229
H       -3.894887    1.600627   -1.930902
H       -3.314688    1.275723   -0.275194
3
H2O.log
O        0.003253    1.319690   -0.948040
H        0.961339    1.353387   -0.948040
H       -0.284802    2.234074   -0.948040
8
HOAc.log
O        1.561782   -1.136432   -2.011297
C        1.324924   -2.256462   -2.400146
O        0.150128   -2.858132   -2.166436
C        2.264745   -3.131200   -3.178049
H        2.456586   -4.051189   -2.619861
H        1.805852   -3.410295   -4.129914
H        3.199734   -2.602755   -3.355878
H       -0.407478   -2.250462   -1.664538
29
Int-10.log
C       -0.503580   -0.436506    2.406730
C       -0.420881   -1.702993    1.776659
C        0.520909   -2.659555    2.173110
C        1.404022   -2.409300    3.214473
C        1.331282   -1.186585    3.866288
C        0.396826   -0.237461    3.463823
H        2.126978   -3.162267    3.508318
H        2.000254   -0.959113    4.690083
C       -1.517317    0.696119    2.096815
H        0.548974   -3.614053    1.661335
C       -2.821602    0.397276    2.865997
H       -2.630830    0.324946    3.941629
H       -3.537365    1.208409    2.693874
H       -3.265366   -0.540484    2.524321
C       -0.986632    2.065427    2.558186
H       -0.911118    2.143529    3.643961
H       -0.010928    2.288749    2.116066
H       -1.696057    2.835838    2.240430
H        0.378361    0.699615    4.003245
S       -1.446126   -2.304067    0.411073
O       -2.817855   -1.803999    0.534529
O       -1.288845   -3.759065    0.358779
C       -0.696018   -1.639335   -1.062804
H        0.315556   -2.040854   -1.131051
H       -1.306391   -1.981245   -1.900999
H       -0.697637   -0.552764   -0.976183
N       -1.740146    0.815558    0.647101
H       -2.538466    0.260397    0.362444
H       -1.942972    1.777512    0.407325
23
Int-1.log
C       -0.201239    0.113289    0.477651
C        0.981675    0.591294    1.034082
C       -0.990348    2.384595    0.101206
C       -1.174952    1.001941    0.015698
H       -0.373041   -0.956078    0.397982
H        1.739729   -0.098625    1.391765
N       -1.398508    4.248717   -1.408844
C       -2.036485    3.396696   -0.385140
C        1.180312    1.969135    1.129182
H        2.095712    2.360078    1.563257
C        0.203768    2.848931    0.671725
H        0.383062    3.915321    0.770841
C       -2.539835    4.219762    0.820062
H       -1.721365    4.770765    1.293598
H       -3.290875    4.945276    0.488248
H       -2.996510    3.571479    1.575389
C       -3.239032    2.727971   -1.057493
H       -2.930123    2.124451   -1.915630
H       -3.791215    2.095864   -0.356185
H       -3.927689    3.499693   -1.417222
H       -2.083440    0.595091   -0.414184
H       -0.616152    4.761080   -1.016265
H       -2.063183    4.947632   -1.726364
34
Int-2.log
C       -0.168359    0.195716    0.398389
C        1.014598    0.680869    0.949700
C       -1.004457    2.459540    0.114360
C       -1.168568    1.078496   -0.015141
H       -0.318380   -0.873799    0.284589
H        1.793407   -0.004953    1.268739
N       -1.432905    4.502567   -1.082694
C       -1.490324    5.722433   -0.743631
C       -2.097296    3.465111   -0.278126
C        1.189515    2.058783    1.085833
H        2.107373    2.452592    1.512211
C        0.189485    2.933936    0.672281
H        0.342959    4.003035    0.778169
C       -2.787623    3.947892    1.011548
H       -2.084876    4.433610    1.695826
H       -3.606757    4.641480    0.793417
H       -3.210537    3.083330    1.530312
C       -3.156188    2.853678   -1.208079
H       -2.694880    2.426123   -2.102468
H       -3.733476    2.077152   -0.698651
H       -3.852151    3.638096   -1.519298
H       -2.078329    0.671084   -0.442700
C       -0.874092    6.836367   -1.487879
C       -1.111974    8.133134   -1.029336
C       -0.047263    6.726566   -2.630265
C       -0.568398    9.237552   -1.678986
H       -1.735395    8.272550   -0.150138
C        0.221656    8.999509   -2.794255
H       -0.750653   10.247120   -1.331283
H        0.674451    9.818858   -3.345574
H       -2.021635    6.057238    0.156098
O        0.253613    5.524201   -3.136044
N        0.477348    7.771958   -3.256525
H        0.828804    5.682692   -3.894280
49
Int-3.log
C       -2.802740    0.795945   -2.102643
C       -2.961933    1.944160   -2.875218
C       -1.850682    2.581730   -3.425345
C       -0.581288    2.058000   -3.191449
C       -0.427222    0.904171   -2.423774
C       -1.534038    0.258127   -1.867095
H       -3.957814    2.343125   -3.042649
H       -1.973086    3.479817   -4.022675
H        0.295855    2.546494   -3.604901
H       -3.683372    0.322935   -1.684108
Cu        0.198776    0.142419    1.190556
C       -1.374120   -1.074192   -1.122514
N       -0.061959   -1.073946   -0.408637
O        0.715936    2.417993    0.558823
C       -0.528087    2.463139    0.556736
O       -1.222720    1.427783    0.859611
C       -1.288460    3.708917    0.184358
H       -0.610214    4.550520    0.043274
H       -1.831917    3.517213   -0.745695
H       -2.023430    3.945127    0.957897
H        0.572118    0.517338   -2.253274
C       -2.441568   -1.305716   -0.040233
H       -3.424162   -1.463078   -0.490579
H       -2.187507   -2.209033    0.522030
H       -2.504457   -0.458409    0.643848
C       -1.509335   -2.193863   -2.172508
H       -1.392628   -3.185463   -1.722830
H       -2.514336   -2.133428   -2.596163
H       -0.805490   -2.082404   -3.002220
O       -0.042495    0.596428    3.228618
C        0.744043    0.575715    4.178334
O        1.965299    0.125618    4.086464
C        0.358068    1.066184    5.539447
H        0.397364    0.231947    6.245040
H        1.076863    1.817807    5.874338
H       -0.645431    1.487141    5.517835
C        0.879536   -1.848874   -0.812099
H        0.709002   -2.466547   -1.692697
C        2.198565   -2.031403   -0.238067
C        3.087845   -2.879929   -0.909845
C        2.636689   -1.444949    0.980927
C        4.349197   -3.120926   -0.390234
H        2.778145   -3.347430   -1.840889
C        4.671717   -2.502223    0.817749
H        5.059230   -3.768513   -0.889537
H        5.646099   -2.668051    1.271677
O        1.872751   -0.650117    1.669575
H        2.114475   -0.221399    3.152230
N        3.852914   -1.695896    1.488514
49
Int-4.log
C       -0.131111    1.610556   -1.215102
C       -0.310471    3.000451   -1.280336
C       -0.973057    3.599764   -2.352410
C       -1.470239    2.802961   -3.384245
C       -1.300456    1.420496   -3.340847
C       -0.633022    0.822993   -2.265226
H        0.070241    3.620971   -0.472377
H       -1.104065    4.677919   -2.384155
H       -1.991377    3.255892   -4.222625
H       -1.835898    1.496887    0.032302
Cu        0.766105    0.580849    0.163366
C       -0.457780   -0.697288   -2.211318
N        0.325778   -0.999194   -0.983904
O       -2.622326    1.327603    0.589443
C       -2.275871    0.548560    1.610172
O       -1.138545    0.155421    1.777968
C       -3.434243    0.212571    2.502819
H       -3.912694    1.130734    2.852058
H       -4.176778   -0.352942    1.933199
H       -3.090498   -0.377845    3.350449
H       -1.697422    0.816682   -4.153480
C       -1.835323   -1.376710   -2.118505
H       -2.444058   -1.112815   -2.986901
H       -1.743278   -2.466761   -2.094723
H       -2.360735   -1.048863   -1.216842
C        0.318664   -1.186842   -3.445151
H        0.440526   -2.274118   -3.433671
H       -0.217506   -0.924482   -4.360353
H        1.308419   -0.722467   -3.478436
O        1.289478    2.240930    1.364878
C        1.853885    2.302525    2.459214
O        2.393172    1.271344    3.047371
C        1.963228    3.587755    3.223044
H        1.394125    3.498486    4.152601
H        3.006392    3.772380    3.489572
H        1.572182    4.412983    2.630314
C        0.614899   -2.211241   -0.692387
H        0.275728   -3.016817   -1.351410
C        1.371117   -2.669574    0.458813
C        1.531767   -4.050750    0.621323
C        1.972155   -1.807582    1.427905
C        2.245413   -4.553004    1.697773
H        1.088325   -4.725897   -0.106278
C        2.789000   -3.627050    2.588223
H        2.381951   -5.616806    1.848627
H        3.358237   -3.970411    3.449603
O        1.889332   -0.517806    1.350986
H        2.270006    0.447977    2.461520
N        2.666631   -2.308427    2.467137
41
Int-5.log
C        1.937403    2.419008   -0.003546
Cu        0.699674    0.087881   -0.933769
C        2.172889    1.327158   -0.851355
C        3.399883    1.250123   -1.522586
H        3.592895    0.407722   -2.182606
C        4.376929    2.232905   -1.359794
H        5.323893    2.158666   -1.887966
C        4.131329    3.314937   -0.512467
H        4.883936    4.086384   -0.377055
C        2.916206    3.407052    0.162692
N       -0.200436    1.329359    0.344407
C        0.601760    2.520325    0.736963
C       -1.376601    1.165172    0.823859
H       -1.778238    1.908687    1.519502
H        2.741850    4.257070    0.818551
C       -2.281296    0.065964    0.545853
C       -1.982234   -1.023734   -0.327337
C       -3.531201    0.075024    1.177379
C       -4.437809   -0.947893    0.951962
H       -3.781850    0.894031    1.846676
C       -4.046834   -1.965257    0.080978
H       -5.410947   -0.965808    1.427043
H       -4.722994   -2.791327   -0.128871
O       -0.850814   -1.115136   -0.954234
C        0.836302    2.496232    2.256836
H        1.473317    3.333389    2.552650
H       -0.104612    2.583814    2.808729
H        1.330560    1.565211    2.548958
C       -0.142122    3.798000    0.313047
H        0.462392    4.678992    0.542301
H       -0.337709    3.782982   -0.763023
H       -1.093924    3.902310    0.842756
N       -2.870945   -2.011554   -0.538293
O        1.609986   -1.255035   -2.278577
C        1.226598   -2.313679   -2.783394
O        0.058256   -2.839658   -2.545348
C        2.086009   -3.095286   -3.730275
H        2.229239   -4.106582   -3.341532
H        1.576930   -3.179996   -4.693909
H        3.048522   -2.603420   -3.859460
H       -0.449890   -2.242343   -1.898221
48
Int-7.log
C        1.814616    2.534531   -0.044642
Cu        0.149464    0.797037   -1.398674
C        1.739573    1.847840   -1.257417
C        2.791029    1.842740   -2.164356
H        2.747420    1.257382   -3.076638
C        3.929335    2.598630   -1.885696
H        4.754072    2.600465   -2.591385
C        4.002530    3.344711   -0.710541
H        4.881822    3.944180   -0.498157
C        2.956929    3.304498    0.204634
N       -0.208582    1.366261    0.401952
C        0.703424    2.401519    0.971555
C       -1.251238    1.006199    1.059987
H       -1.420731    1.455822    2.041157
H        3.035050    3.867059    1.130758
C       -2.256659    0.055935    0.653723
C       -2.244991   -0.619786   -0.600496
C       -3.300235   -0.226116    1.547410
C       -4.271733   -1.149829    1.207570
H       -3.333599    0.282765    2.506914
C       -4.155299   -1.772492   -0.037489
H       -5.089746   -1.392208    1.874451
H       -4.889188   -2.514698   -0.343526
O       -1.330356   -0.413362   -1.499108
C        1.260143    1.918461    2.319533
H        1.972599    2.645951    2.714555
H        0.465513    1.806180    3.061804
H        1.770903    0.959475    2.199089
C       -0.054362    3.730379    1.117360
H        0.632654    4.511280    1.453256
H       -0.482064    4.031585    0.157213
H       -0.858120    3.650116    1.854955
N       -3.188130   -1.524114   -0.914855
O        1.519911   -1.246841   -1.335797
C        1.258443   -2.217289   -2.027374
O        0.028321   -2.499367   -2.426049
C        2.283858   -3.192094   -2.524386
H        1.947140   -4.217732   -2.360168
H        2.405630   -3.048177   -3.602206
H        3.236638   -3.018408   -2.026630
H       -0.586547   -1.799016   -2.089910
S        0.177704    1.027634   -3.653867
O        1.187514    0.155756   -4.295607
O        0.208872    2.455377   -4.034692
C       -1.424466    0.421054   -4.214357
H       -2.209006    0.968083   -3.693253
H       -1.435863    0.635043   -5.285450
H       -1.497793   -0.646669   -4.021582
48
Int-8.log
Cu        0.826759    1.737586    0.610317
C       -0.550198   -0.360408    2.556022
C       -0.662007   -1.454808    1.659435
C        0.054857   -2.637164    1.873254
C        0.893074   -2.786264    2.970554
C        1.002939   -1.738201    3.871420
C        0.291904   -0.561260    3.657024
H        1.439938   -3.711542    3.114046
H        1.641908   -1.823151    4.744286
C       -1.290306    0.994306    2.453474
N       -1.020537    1.539859    1.096563
C       -1.992670    1.978125    0.376033
H       -0.056669   -3.454996    1.171600
C       -2.768294    0.799704    2.839465
H       -2.795774    0.345451    3.833375
H       -3.285860    1.761556    2.907551
H       -3.298627    0.147691    2.147126
C       -0.718800    2.060266    3.410498
H       -0.927949    1.821053    4.455834
H        0.359093    2.196764    3.280897
H       -1.210620    3.009131    3.181667
H        0.409295    0.230031    4.384381
O        2.759402    1.857054    0.398282
H       -3.003795    1.892721    0.772766
C       -1.952893    2.584515   -0.945281
C       -3.185685    3.014362   -1.456288
C       -0.784801    2.782978   -1.761995
C       -3.265482    3.628872   -2.694785
H       -4.085079    2.863785   -0.863928
C       -2.071095    3.797547   -3.396893
H       -4.207507    3.970422   -3.106114
H       -2.079190    4.285359   -4.370038
O        0.371245    2.372391   -1.385234
N       -0.881166    3.396343   -2.963987
C        3.387995    2.271328   -0.585405
O        2.833868    2.676966   -1.687566
H        1.810981    2.616411   -1.669884
C        4.884751    2.335789   -0.576138
H        5.204179    3.364378   -0.761459
H        5.272595    1.989974    0.380277
H        5.278078    1.716453   -1.386270
S       -1.657507   -1.568538    0.140282
O       -2.853744   -0.733554    0.210763
O       -1.867041   -2.995410   -0.111747
C       -0.601843   -0.968498   -1.163868
H        0.307526   -1.570496   -1.167975
H       -1.162771   -1.109786   -2.089946
H       -0.372922    0.085049   -1.006841
40
Int-9.log
C       -0.513541   -0.364685    2.532886
C       -0.548368   -1.440494    1.611679
C        0.178008   -2.614857    1.836206
C        0.950401   -2.774562    2.979265
C        0.989074   -1.742749    3.905852
C        0.270196   -0.573583    3.675535
H        1.505441   -3.692841    3.136663
H        1.578584   -1.835938    4.812238
C       -1.305189    0.960728    2.430133
N       -1.136723    1.490594    1.071810
C       -2.116387    2.033992    0.479814
H        0.125911   -3.413066    1.105597
C       -2.750619    0.699196    2.902669
H       -2.717174    0.223621    3.886777
H       -3.306097    1.635855    3.013179
H       -3.282556    0.042261    2.212799
C       -0.706129    2.062927    3.331115
H       -0.852288    1.849234    4.392647
H        0.358821    2.211392    3.133768
H       -1.229906    2.996616    3.110745
H        0.329381    0.203958    4.425110
H       -3.119749    2.066815    0.918988
C       -2.056513    2.630366   -0.865743
C       -3.264101    2.939105   -1.494555
C       -0.884101    2.932259   -1.595264
C       -3.286983    3.489962   -2.772112
H       -4.194866    2.736848   -0.971465
C       -2.067414    3.730523   -3.389054
H       -4.218633    3.726658   -3.271332
H       -2.019178    4.159605   -4.385894
O        0.322084    2.695015   -1.061012
N       -0.892896    3.461735   -2.810827
S       -1.460521   -1.502497    0.045910
O       -2.749939   -0.824761    0.162455
O       -1.498657   -2.907015   -0.371777
C       -0.415978   -0.642566   -1.113674
H        0.486442   -1.240685   -1.245253
H       -0.976476   -0.575915   -2.048393
H       -0.185296    0.343723   -0.710765
H        0.973956    2.984850   -1.710481
41
Int-S1.log
C       -0.291415    0.148888    0.525647
C        0.990854    0.584000    0.857467
C       -0.983875    2.430378    0.082307
C       -1.268913    1.064745    0.141306
H       -0.531990   -0.909480    0.556293
H        1.754055   -0.131102    1.148152
N       -1.372081    4.506049   -1.121184
C       -1.557917    5.755348   -0.876948
C       -2.052388    3.462692   -0.298096
C        1.282426    1.945977    0.814849
H        2.274400    2.301620    1.076072
Cu       -0.192023    3.915968   -2.578921
C        0.299759    2.859188    0.437405
H        0.541885    3.916855    0.415172
C       -2.654711    4.005736    1.009546
H       -1.907240    4.525340    1.616712
H       -3.505593    4.670246    0.830472
H       -3.021708    3.155146    1.588687
C       -3.181791    2.885968   -1.165729
H       -2.786654    2.379958   -2.047943
H       -3.787190    2.179503   -0.592428
H       -3.836251    3.702572   -1.483324
H       -2.253128    0.698220   -0.128981
C       -0.954273    6.879942   -1.551268
C       -1.357107    8.164716   -1.158784
C        0.057415    6.763001   -2.556501
C       -0.789019    9.281905   -1.743131
H       -2.119803    8.271581   -0.391519
C        0.195201    9.062082   -2.711286
H       -1.081255   10.287077   -1.465362
H        0.676424    9.910419   -3.194214
H       -2.229778    6.033120   -0.065236
O        0.496891    5.627374   -2.978563
N        0.611337    7.865295   -3.106475
O        1.074957    2.898930   -3.816833
C        0.359652    1.867160   -3.659292
O       -0.670101    1.975730   -2.927070
C        0.725823    0.554255   -4.279803
H       -0.173165    0.001119   -4.555180
H        1.366962    0.704511   -5.148430
H        1.273632   -0.034054   -3.536949
48
Int-S2.log
C        1.882248    2.604065    0.052691
Cu        0.270686    0.814222   -1.403635
C        1.834730    1.945217   -1.185445
C        2.898810    2.133783   -2.078611
H        2.880991    1.629714   -3.043116
C        3.981933    2.953903   -1.761373
H        4.797398    3.083237   -2.468510
C        4.011188    3.611688   -0.530448
H        4.845396    4.258001   -0.272323
C        2.964050    3.436611    0.370936
N       -0.202834    1.433692    0.463923
C        0.741497    2.415844    1.057277
C       -1.260616    1.106088    1.104394
H       -1.463601    1.562037    2.079520
H        3.000692    3.957045    1.325588
C       -2.266630    0.147353    0.683255
C       -2.195946   -0.618061   -0.524145
C       -3.354906   -0.066351    1.536331
C       -4.326610   -1.001815    1.216448
H       -3.426563    0.506217    2.457962
C       -4.155054   -1.713480    0.029104
H       -5.179090   -1.186426    1.858754
H       -4.882005   -2.470148   -0.260056
O       -1.240551   -0.480612   -1.382100
C        1.286116    1.854738    2.382256
H        2.024278    2.537316    2.810344
H        0.487617    1.725918    3.119467
H        1.767115    0.886898    2.213050
C        0.018650    3.755514    1.281631
H        0.720998    4.503244    1.658929
H       -0.400816    4.119914    0.339249
H       -0.789880    3.659486    2.013100
N       -3.140243   -1.539098   -0.811890
O        1.622738   -1.505012   -1.425763
C        1.207816   -2.396216   -2.145303
O       -0.072987   -2.545428   -2.440104
C        2.088500   -3.421447   -2.803841
H        1.675706   -4.423549   -2.668910
H        2.120966   -3.215491   -3.878045
H        3.096950   -3.367682   -2.395789
H       -0.600987   -1.801492   -2.023815
S        0.125572    0.892363   -3.812588
O        1.265947    0.238902   -4.551752
O       -0.116897    2.315345   -4.252063
C       -1.337554    0.017887   -4.425700
H       -2.220858    0.411705   -3.920828
H       -1.383314    0.208050   -5.501509
H       -1.228250   -1.047942   -4.222984
7
MeSO2'.log
S       -2.548991    4.307542   -4.044352
O       -2.560726    5.757091   -3.779146
O       -3.749613    3.505971   -3.748663
C       -2.147600    4.072078   -5.800814
H       -2.973487    4.502179   -6.370321
H       -1.212000    4.594195   -5.994982
H       -2.055999    3.001010   -5.974422
7
MeSO2-.log
S       -2.444364    4.255675   -3.972156
O       -2.619308    5.770217   -3.848152
O       -3.785077    3.536662   -3.814513
C       -2.138999    4.068699   -5.762075
H       -2.988141    4.518338   -6.286686
H       -1.212148    4.584501   -6.024953
H       -2.060380    3.005976   -6.004164
14
TDG.log
C       -2.188190    5.566127   -1.623005
C       -1.412766    6.791613   -1.888495
C       -1.558820    7.865662   -1.007114
C       -0.522585    6.974433   -2.971969
C       -0.852148    9.044645   -1.208873
H       -2.233319    7.767027   -0.160560
C       -0.006583    9.104433   -2.310938
H       -0.949686    9.889698   -0.538831
H        0.570909   10.000889   -2.518651
H       -2.824608    5.640135   -0.718431
N        0.156073    8.096412   -3.172373
O       -2.181832    4.548124   -2.278918
O       -0.333491    5.991407   -3.853124
H        0.301989    6.313280   -4.504131
49
TS-3:4.log
C       -0.718174    1.288504   -0.165234
C       -0.732285    2.690464   -0.225951
C       -0.751396    3.363428   -1.444020
C       -0.752014    2.625323   -2.626760
C       -0.720206    1.230864   -2.592561
C       -0.695362    0.556274   -1.370985
H       -0.741841    3.254901    0.702373
H       -0.767580    4.448551   -1.475569
H       -0.767727    3.134777   -3.585710
H       -1.517376    0.879539    0.850112
Cu        0.459952    0.231692    1.178837
C       -0.656155   -0.971616   -1.283228
N        0.137836   -1.278402   -0.060381
O       -2.503228    0.671996    1.648920
C       -2.132263   -0.022687    2.660499
O       -0.960046   -0.399336    2.833865
C       -3.214092   -0.388708    3.649860
H       -3.777322    0.503116    3.935060
H       -3.912915   -1.081947    3.172078
H       -2.785010   -0.860219    4.534083
H       -0.705942    0.688233   -3.531588
C       -2.089773   -1.504527   -1.104573
H       -2.698435   -1.215489   -1.965747
H       -2.090268   -2.597022   -1.034391
H       -2.544534   -1.090873   -0.200994
C        0.003584   -1.608229   -2.513091
H        0.064875   -2.693925   -2.408397
H       -0.590460   -1.414620   -3.408689
H        1.011722   -1.212967   -2.665180
O        0.950886    1.913480    2.255406
C        1.657919    2.037691    3.261166
O        2.404823    1.084178    3.735270
C        1.703072    3.320347    4.032420
H        1.252685    3.155448    5.015385
H        2.740445    3.623678    4.188789
H        1.153979    4.097502    3.503730
C        0.442145   -2.486416    0.235820
H        0.090662   -3.299100   -0.405876
C        1.241861   -2.916382    1.366918
C        1.363066   -4.290692    1.601233
C        1.956486   -2.025101    2.224178
C        2.142259   -4.754823    2.649175
H        0.838398   -4.989003    0.954333
C        2.799891   -3.801147    3.425681
H        2.248100   -5.811987    2.859371
H        3.428605   -4.115404    4.255991
O        1.920270   -0.736994    2.063068
H        2.311367    0.255858    3.152113
N        2.722691   -2.487689    3.226530
48
TS-7:8.log
Cu        0.523960    0.989807    0.080855
C       -0.380842   -0.222433    2.353473
C        0.504455   -0.512239    1.299063
C        1.628575   -1.313758    1.455386
C        1.898010   -1.864793    2.706907
C        1.016848   -1.637077    3.760003
C       -0.100671   -0.821560    3.582575
H        2.778574   -2.483285    2.845103
H        1.202346   -2.084130    4.731145
S       -0.294073   -1.210813   -0.700199
C       -1.149441   -0.334127   -2.029208
H       -0.437013    0.293180   -2.562007
H       -1.546744   -1.127002   -2.667574
H       -1.958167    0.253912   -1.596446
O       -1.332133   -2.057887   -0.092135
O        0.860356   -1.884549   -1.315755
C       -1.542116    0.758668    2.188369
N       -1.263016    1.490117    0.931675
C       -2.119504    2.290164    0.422283
H        2.268361   -1.524004    0.604977
C       -2.873201   -0.008895    2.119217
H       -3.002897   -0.599011    3.030434
H       -3.720314    0.679369    2.046793
H       -2.879169   -0.686484    1.262659
C       -1.559726    1.777283    3.341188
H       -1.757063    1.289021    4.297970
H       -0.603139    2.303159    3.404097
H       -2.353463    2.511194    3.174895
H       -0.753438   -0.635051    4.429726
O        2.563657    1.503615    0.223633
H       -3.092647    2.430035    0.905740
C       -1.935985    3.077179   -0.789741
C       -2.998891    3.906329   -1.170115
C       -0.755957    3.086656   -1.605603
C       -2.900210    4.716128   -2.289748
H       -3.905080    3.912026   -0.569472
C       -1.703044    4.667358   -3.002595
H       -3.709204    5.365709   -2.600676
H       -1.567754    5.292257   -3.883055
O        0.275232    2.339759   -1.363340
N       -0.673028    3.888939   -2.685038
C        3.240935    2.202474   -0.532656
O        2.747700    2.842037   -1.558300
H        1.742647    2.712787   -1.605892
C        4.716286    2.384091   -0.339286
H        4.930527    3.442771   -0.170972
H        5.060817    1.795165    0.508911
H        5.242885    2.080077   -1.247340
41
TS-S1:5.log
C        1.904449    2.403878    0.011565
Cu        0.873478   -0.204495   -0.273897
H        2.780922    0.114121    0.519641
O        3.352958   -0.823985    1.083019
C        2.970613   -1.878678    0.473584
O        1.985343   -1.883254   -0.303970
C        2.442494    1.152894   -0.362256
C        3.435365    1.115082   -1.350403
H        3.854293    0.155762   -1.646891
C        3.920555    2.282639   -1.938667
H        4.694045    2.236243   -2.698929
C        3.403475    3.509586   -1.533982
H        3.772548    4.428856   -1.978772
C        2.394453    3.571575   -0.568583
N       -0.134079    1.292145    0.498898
C        0.739911    2.384903    1.008296
C       -1.414979    1.343241    0.556897
H       -1.891823    2.224477    0.989104
C        3.758493   -3.138007    0.694917
H        3.231944   -3.999015    0.285322
H        4.727993   -3.033788    0.198968
H        3.943672   -3.275544    1.762093
H        1.993561    4.542031   -0.297606
C       -2.329837    0.328179    0.088707
C       -1.917881   -0.903115   -0.523759
C       -3.701951    0.573304    0.240056
C       -4.630302   -0.356238   -0.192298
H       -4.026902    1.502955    0.700976
C       -4.132463   -1.524429   -0.777364
H       -5.696409   -0.196040   -0.088165
H       -4.824117   -2.285303   -1.134784
O       -0.687218   -1.225796   -0.706688
C        1.243172    1.960892    2.401330
H        1.962195    2.696064    2.773299
H        0.402412    1.904191    3.099378
H        1.733331    0.984868    2.370083
C        0.022444    3.729864    1.121201
H        0.728608    4.491510    1.458901
H       -0.404160    4.048018    0.165341
H       -0.771468    3.694235    1.871382
N       -2.844760   -1.797910   -0.941486
