74
1.log
Mg        5.933331    1.002748    0.938104
N        6.027005    2.968153    1.423556
C        5.180099    5.244226    1.788126
H        5.931262    5.423272    2.561262
H        4.249685    5.735771    2.073414
H        5.552380    5.713270    0.871286
N        3.938367    0.929866    1.260672
C        4.971225    3.761264    1.562780
C        3.638062    3.312384    1.512816
H        2.881439    4.078998    1.622900
C        3.161092    1.992078    1.439737
C        1.672656    1.787641    1.611886
H        1.260926    1.222141    0.770558
H        1.145867    2.738525    1.693337
H        1.475662    1.198041    2.513024
C        7.337382    3.494433    1.631496
C        7.961651    3.264101    2.874525
C        9.247080    3.769875    3.071528
H        9.745298    3.617520    4.023149
C        9.911554    4.454760    2.062254
H       10.912260    4.838483    2.234301
C        9.303575    4.624958    0.826269
H        9.843576    5.131530    0.031956
C        8.015021    4.147462    0.586152
C        7.249898    2.482232    3.972634
H        6.600786    1.744972    3.483417
C        8.209328    1.701543    4.875431
H        8.793481    2.366063    5.520792
H        8.904595    1.093596    4.289740
H        7.642724    1.034845    5.532386
C        6.329234    3.378040    4.813454
H        6.901757    4.186383    5.281287
H        5.852027    2.794401    5.608082
H        5.536683    3.823729    4.207532
C        7.395157    4.263537   -0.797896
H        6.317646    4.103199   -0.698689
C        7.594705    5.642127   -1.436838
H        7.256658    6.444105   -0.773009
H        7.029101    5.709948   -2.371262
H        8.645519    5.830513   -1.679824
C        7.938915    3.150875   -1.707612
H        9.018934    3.264152   -1.850514
H        7.459312    3.183060   -2.691628
H        7.770693    2.159276   -1.273081
C        3.380790   -0.380836    1.372898
C        3.389964   -1.012892    2.631072
C        2.931185   -2.327176    2.719453
H        2.938437   -2.833079    3.680793
C        2.474895   -3.003373    1.595500
H        2.124845   -4.027307    1.680781
C        2.474568   -2.367720    0.360954
H        2.125502   -2.905610   -0.515773
C        2.923076   -1.053490    0.225926
C        3.935106   -0.303373    3.862322
H        4.039789    0.758618    3.620724
C        2.994830   -0.401577    5.068866
H        2.902017   -1.430645    5.431226
H        1.991619   -0.042713    4.819722
H        3.377663    0.203755    5.896702
C        5.332911   -0.834506    4.211614
H        5.292043   -1.897189    4.473297
H        5.753286   -0.289399    5.063385
H        6.027592   -0.738142    3.368571
C        2.958099   -0.387123   -1.140070
H        3.115100    0.684134   -0.980831
C        1.642590   -0.545629   -1.911081
H        1.456073   -1.588794   -2.186599
H        1.675300    0.035435   -2.838007
H        0.789123   -0.198598   -1.320255
C        4.145389   -0.912905   -1.960754
H        5.093876   -0.777392   -1.429459
H        4.211714   -0.396025   -2.923985
H        4.033136   -1.984679   -2.157506
H        7.112800   -0.145412    0.447202
74
2.log
Zn        5.883372    1.048903    1.011224
N        6.015087    2.970617    1.434656
C        5.185782    5.246498    1.815577
H        5.931215    5.416874    2.596154
H        4.256549    5.743881    2.094589
H        5.569829    5.715119    0.903550
N        3.937952    0.944523    1.278898
C        4.964467    3.766741    1.585871
C        3.631359    3.322144    1.544308
H        2.875623    4.087733    1.665390
C        3.158029    2.003142    1.462803
C        1.670789    1.788923    1.627900
H        1.266213    1.222163    0.784107
H        1.140223    2.738019    1.706459
H        1.471978    1.198934    2.528207
C        7.332633    3.484298    1.623664
C        7.971264    3.254867    2.858902
C        9.259484    3.760637    3.036142
H        9.771091    3.609014    3.980753
C        9.909923    4.443545    2.016208
H       10.912775    4.827997    2.173974
C        9.285678    4.611209    0.787966
H        9.814889    5.116007   -0.014582
C        7.993843    4.133309    0.566534
C        7.276394    2.467090    3.963417
H        6.639546    1.718705    3.476920
C        8.251302    1.700179    4.861353
H        8.827704    2.371472    5.507037
H        8.953310    1.104235    4.271457
H        7.696188    1.022406    5.516965
C        6.349870    3.350929    4.810494
H        6.913617    4.168223    5.273689
H        5.887709    2.760823    5.609247
H        5.544937    3.784368    4.212012
C        7.353631    4.240325   -0.808929
H        6.274906    4.103733   -0.691326
C        7.571925    5.602580   -1.475483
H        7.264324    6.423593   -0.820010
H        6.990013    5.666484   -2.400119
H        8.621653    5.763129   -1.742205
C        7.857429    3.098853   -1.705453
H        8.938765    3.180120   -1.860507
H        7.368195    3.128730   -2.684780
H        7.660452    2.122805   -1.250270
C        3.391446   -0.371452    1.376180
C        3.382931   -1.007926    2.631209
C        2.926207   -2.323904    2.703749
H        2.919823   -2.835768    3.661891
C        2.489455   -2.994211    1.568518
H        2.140496   -4.019480    1.642324
C        2.505054   -2.351024    0.337855
H        2.169681   -2.884059   -0.547071
C        2.952102   -1.034924    0.217821
C        3.906160   -0.304160    3.875182
H        4.009443    0.759834    3.642676
C        2.948225   -0.416094    5.066544
H        2.857301   -1.447990    5.421356
H        1.945899   -0.062635    4.805820
H        3.315106    0.186331    5.903682
C        5.302454   -0.828529    4.239973
H        5.263724   -1.892572    4.497329
H        5.706703   -0.284359    5.100512
H        6.002537   -0.718314    3.404654
C        3.008081   -0.356939   -1.141517
H        3.144600    0.715084   -0.970688
C        1.715285   -0.531518   -1.946268
H        1.555011   -1.574612   -2.238273
H        1.760259    0.060506   -2.865742
H        0.840971   -0.206904   -1.373335
C        4.225503   -0.854685   -1.934378
H        5.153902   -0.692662   -1.377469
H        4.302892   -0.334220   -2.894834
H        4.142138   -1.928561   -2.134687
H        6.951621    0.006322    0.650400
10
3a.log
C       -2.724443    0.393765   -1.756470
C       -3.968566    0.476932   -2.186631
C       -5.038740    1.296625   -2.765243
C       -5.256158   -0.185095   -2.422784
H       -2.324849   -0.537543   -1.365827
H       -4.977650    1.569504   -3.815761
H       -5.526311    2.038026   -2.137227
H       -5.338295   -0.888329   -3.247723
H       -5.886977   -0.419955   -1.569155
H       -2.061897    1.254038   -1.779846
13
3b.log
C       -2.921105    0.394177   -1.879645
C       -4.184434    0.489308   -2.269846
C       -5.009484    1.595000   -2.904738
C       -6.012704    0.503469   -3.370425
C       -5.318574   -0.509894   -2.418367
H       -2.513678   -0.541605   -1.507796
H       -4.522835    2.197351   -3.676834
H       -5.444440    2.270225   -2.159537
H       -5.873962    0.240196   -4.421609
H       -7.071889    0.700255   -3.191813
H       -5.064670   -1.493125   -2.824041
H       -5.873467   -0.651718   -1.484349
H       -2.251200    1.248249   -1.921515
16
3c.log
C       -5.084546   -0.160710   -0.050762
C       -3.575444   -0.000886   -0.144441
C       -3.248939    1.483619   -0.180114
C       -4.562503    2.177755    0.213642
C       -5.641073    1.240676   -0.348719
H       -5.466862   -0.934841   -0.722031
H       -5.354153   -0.457357    0.971198
H       -2.405921    1.743461    0.466268
H       -2.971296    1.768409   -1.203316
H       -4.648017    2.223359    1.305969
H       -4.638400    3.199852   -0.166656
H       -6.629565    1.411011    0.085912
H       -5.725974    1.386259   -1.432314
C       -2.690300   -0.992471   -0.187474
H       -1.622269   -0.799079   -0.234922
H       -3.001991   -2.033192   -0.176725
19
3d.log
C       -4.142119   -1.314162   -0.178892
C       -2.637334   -1.309963   -0.296781
C       -2.013629    0.059714   -0.181358
C       -2.470187    0.764319    1.106583
C       -3.997954    0.800592    1.206950
C       -4.594215   -0.606669    1.109043
H       -0.921982   -0.009331   -0.218830
H       -4.567728   -0.776714   -1.039156
H       -4.528782   -2.337436   -0.214689
H       -2.063861    0.222925    1.970544
H       -2.060410    1.779449    1.142962
H       -4.304272    1.276867    2.144531
H       -4.398644    1.419878    0.392289
H       -4.266859   -1.199000    1.973116
H       -5.687963   -0.561989    1.147067
H       -2.329500    0.667929   -1.041796
C       -1.919547   -2.422188   -0.445767
H       -0.835279   -2.394004   -0.512999
H       -2.391697   -3.398783   -0.511241
84
4a.log
Mg        0.347522   -0.001801   -0.218917
N        0.376553    1.966432    0.251850
C       -0.473349    4.147600    0.964497
H        0.255505    4.249172    1.774684
H       -1.408153    4.618938    1.268415
H       -0.065324    4.690692    0.106204
N       -1.634143   -0.152331    0.183556
C       -0.672722    2.687875    0.622654
C       -1.980246    2.177208    0.723179
H       -2.741902    2.891143    1.010440
C       -2.425986    0.858586    0.522490
C       -3.903055    0.594580    0.714583
H       -4.442448    1.506417    0.971309
H       -4.062371   -0.144999    1.505545
H       -4.333177    0.173304   -0.199516
C        1.671513    2.563978    0.190330
C        2.538327    2.437071    1.290317
C        3.833267    2.945977    1.180295
H        4.517895    2.850998    2.018465
C        4.263929    3.561176    0.013189
H        5.274694    3.950793   -0.056436
C        3.400807    3.666982   -1.070918
H        3.750922    4.136417   -1.985181
C        2.099256    3.171263   -1.006024
C        2.104188    1.709533    2.553691
H        1.022804    1.552202    2.492065
C        2.770866    0.327212    2.626473
H        3.858280    0.425003    2.714660
H        2.572084   -0.261832    1.723909
H        2.407931   -0.236518    3.492269
C        2.373077    2.521037    3.825909
H        3.444941    2.666677    3.995771
H        1.970446    2.000200    4.700436
H        1.905681    3.509028    3.771902
C        1.183513    3.219189   -2.219861
H        0.152933    3.124946   -1.864874
C        1.275839    4.534881   -2.999350
H        1.125148    5.397771   -2.343409
H        0.511310    4.562664   -3.781915
H        2.246832    4.652056   -3.491625
C        1.463455    2.019440   -3.138776
H        2.480138    2.074426   -3.542370
H        0.761421    1.997888   -3.979037
H        1.385072    1.067183   -2.601769
C       -2.170184   -1.469885    0.058692
C       -2.202428   -2.308874    1.190144
C       -2.609919   -3.631452    1.024014
H       -2.635290   -4.296862    1.881244
C       -2.978149   -4.118032   -0.224789
H       -3.283480   -5.153571   -0.336293
C       -2.955846   -3.275816   -1.327007
H       -3.246242   -3.661166   -2.300349
C       -2.558789   -1.942786   -1.206697
C       -1.763887   -1.787525    2.551418
H       -1.922970   -0.704777    2.560357
C       -2.573772   -2.371970    3.713279
H       -2.362195   -3.435409    3.866073
H       -3.649392   -2.262926    3.544621
H       -2.319220   -1.855709    4.643969
C       -0.263188   -2.025012    2.768435
H       -0.033283   -3.095490    2.756236
H        0.061815   -1.610770    3.728643
H        0.341118   -1.564393    1.980971
C       -2.519686   -1.041545   -2.431070
H       -2.360588   -0.016444   -2.082449
C       -3.840010   -1.057734   -3.210533
H       -4.035210   -2.038280   -3.656982
H       -3.808747   -0.327044   -4.024914
H       -4.687123   -0.811458   -2.562987
C       -1.338347   -1.409860   -3.339941
H       -0.387762   -1.362515   -2.798846
H       -1.279230   -0.731133   -4.197301
H       -1.444726   -2.431217   -3.721665
H        2.183451   -2.588235    0.891031
C        1.856126   -1.312733   -0.882512
C        1.853054   -2.643251   -0.147260
C        2.181566   -3.945993   -0.832949
C        0.763578   -3.651427   -0.399988
H        1.716780   -1.514001   -1.957354
H        2.731373   -4.709735   -0.289697
H        2.405028   -3.903462   -1.895585
H        0.350986   -4.212527    0.433187
H        0.032312   -3.415391   -1.169705
H        2.855735   -0.857489   -0.812783
87
4b.log
Mg        0.292155   -0.021593   -0.274071
N        0.354024    1.941341    0.216516
C       -0.460443    4.132937    0.940058
H        0.273755    4.216967    1.747202
H       -1.386872    4.615164    1.252428
H       -0.048938    4.677578    0.084345
N       -1.683365   -0.151479    0.161666
C       -0.682742    2.679221    0.586818
C       -1.999388    2.188967    0.678502
H       -2.751942    2.915109    0.959101
C       -2.460708    0.873892    0.494876
C       -3.938233    0.628277    0.707793
H       -4.469085    1.553994    0.930439
H       -4.095744   -0.075166    1.531565
H       -4.378918    0.170972   -0.183565
C        1.663914    2.507452    0.184030
C        2.518316    2.317907    1.284418
C        3.825435    2.801358    1.204053
H        4.499378    2.660212    2.044640
C        4.280995    3.448593    0.064499
H        5.300850    3.817356    0.017790
C        3.430759    3.612119   -1.022852
H        3.800488    4.104281   -1.917202
C        2.117764    3.145184   -0.986846
C        2.061117    1.561570    2.522809
H        0.989672    1.363286    2.416741
C        2.777389    0.206356    2.620378
H        3.857134    0.342636    2.743649
H        2.625144   -0.391454    1.715131
H        2.408904   -0.367353    3.477125
C        2.245598    2.380010    3.806166
H        3.303081    2.580628    4.007733
H        1.842979    1.835880    4.666521
H        1.729737    3.342815    3.739772
C        1.217089    3.252719   -2.207956
H        0.180506    3.172707   -1.867344
C        1.349795    4.588414   -2.946411
H        1.214017    5.434912   -2.266202
H        0.594147    4.658769   -3.734895
H        2.328262    4.695937   -3.425888
C        1.478758    2.073804   -3.158515
H        2.501762    2.114461   -3.547533
H        0.787590    2.095041   -4.007764
H        1.369005    1.109399   -2.649783
C       -2.235182   -1.466330    0.089481
C       -2.271796   -2.260376    1.253249
C       -2.713345   -3.578109    1.144801
H       -2.745746   -4.208548    2.027727
C       -3.097972   -4.106699   -0.082120
H       -3.426558   -5.138879   -0.150076
C       -3.058425   -3.312168   -1.218537
H       -3.358220   -3.732082   -2.174431
C       -2.638115   -1.982546   -1.153952
C       -1.777085   -1.705281    2.581019
H       -1.904228   -0.618595    2.558719
C       -2.558868   -2.227777    3.790222
H       -2.372338   -3.291544    3.970647
H       -3.636412   -2.091901    3.657194
H       -2.255284   -1.689509    4.693295
C       -0.276019   -1.982969    2.748550
H       -0.080102   -3.060340    2.768925
H        0.101845   -1.544194    3.677893
H        0.311715   -1.570738    1.921304
C       -2.595630   -1.127130   -2.410755
H       -2.449238   -0.088749   -2.097554
C       -3.908751   -1.182031   -3.200522
H       -4.088860   -2.176895   -3.620824
H       -3.878244   -0.474883   -4.035408
H       -4.764149   -0.926820   -2.567509
C       -1.403747   -1.516213   -3.297023
H       -0.455072   -1.432491   -2.756351
H       -1.351319   -0.874419   -4.182838
H       -1.493497   -2.554782   -3.634150
H        2.073656   -2.598577    0.759577
C        1.858731   -1.264171   -0.934609
C        1.905135   -2.658776   -0.326713
C        2.848806   -3.758455   -0.893758
C        1.736992   -4.796606   -0.624905
C        0.724361   -3.630118   -0.582619
H        1.821068   -1.370013   -2.032087
H        3.822154   -3.903518   -0.414972
H        3.003568   -3.607853   -1.968305
H        1.851596   -5.262124    0.359406
H        1.579176   -5.584458   -1.366566
H       -0.088714   -3.671024    0.148044
H        0.288366   -3.448937   -1.571968
H        2.808779   -0.741315   -0.735145
90
4c.log
Mg        6.014093   14.904442    4.377551
N        7.178024   16.433985    3.724137
N        7.241073   13.520853    3.552835
C        8.351281   16.297126    3.115088
C        8.916526   15.061037    2.757210
H        9.875486   15.110669    2.256862
C        8.382653   13.769273    2.927508
C        9.138703   17.540674    2.765715
H        8.573455   18.170607    2.071480
H       10.098228   17.291942    2.312014
H        9.314707   18.142193    3.663008
C        9.171564   12.613917    2.352857
H        9.458755   11.914170    3.144150
H       10.071526   12.957971    1.842845
H        8.555221   12.050785    1.645372
C        6.649699   17.737247    3.968806
C        6.826212   18.330324    5.230753
C        6.177026   19.537067    5.496629
H        6.287641   19.999516    6.473258
C        5.385170   20.151050    4.537137
H        4.882770   21.086413    4.762190
C        5.233561   19.563021    3.286811
H        4.608450   20.048849    2.544391
C        5.854337   18.352680    2.981275
C        7.665888   17.656788    6.304622
H        8.231334   16.851754    5.825242
C        6.767361   17.019600    7.374679
H        6.177055   17.784674    7.890791
H        7.367176   16.490181    8.122514
H        6.058828   16.308708    6.936136
C        8.684320   18.611846    6.937979
H        9.313937   19.082618    6.176735
H        9.334199   18.067545    7.630376
H        8.194741   19.409040    7.506851
C        5.616339   17.667496    1.643613
H        6.471791   17.015479    1.442219
C        6.750429   12.184102    3.650785
C        5.798987   11.734756    2.718219
C        5.261547   10.456383    2.878181
H        4.522847   10.095235    2.167798
C        5.646438    9.644562    3.935480
H        5.217560    8.653562    4.046239
C        6.574034   10.109390    4.860335
H        6.856900    9.474541    5.694448
C        7.136814   11.379055    4.739896
C        5.317882   12.625789    1.582728
H        5.929239   13.533910    1.588217
C        5.497865   11.966590    0.210088
H        6.539307   11.674361    0.044154
H        5.206763   12.658753   -0.586521
H        4.878922   11.068752    0.110177
C        3.858380   13.046929    1.809711
H        3.193285   12.176814    1.795657
H        3.527379   13.738145    1.027629
H        3.731747   13.539366    2.779857
C        8.088836   11.914392    5.798669
H        8.666831   12.727146    5.348894
C        7.291031   12.512653    6.968065
H        6.581814   13.275852    6.628262
H        7.960109   12.969003    7.705280
H        6.705759   11.735234    7.470651
C        9.090561   10.869351    6.300122
H        8.601077   10.074187    6.871953
H        9.824182   11.339121    6.962541
H        9.629156   10.403014    5.469393
C        4.213883   14.584237    5.422374
H        3.911340   13.540657    5.234157
H        4.384165   14.629666    6.512061
C        1.922146   17.668032    5.299519
H        1.760102   18.051710    4.285855
H        1.832255   18.523642    5.975175
C        0.893733   16.545274    5.622430
H        0.273740   16.791153    6.489724
H        0.209625   16.403221    4.779244
C        1.733552   15.273932    5.855563
H        1.223710   14.357392    5.541551
H        1.972676   15.162131    6.921764
C        4.370706   16.772572    1.720458
H        4.458292   16.015901    2.507511
H        4.204889   16.248798    0.773324
H        3.479251   17.366050    1.950268
C        5.504962   18.644922    0.469400
H        4.589221   19.243130    0.519289
H        5.478779   18.093461   -0.475384
H        6.355905   19.332160    0.440904
C        3.045787   15.516428    5.090432
H        2.807829   15.437446    4.015004
C        3.302805   16.998839    5.391572
H        4.036772   17.456807    4.722749
H        3.702506   17.082267    6.411876
93
4d.log
Mg        5.740881   14.557472    4.397323
N        6.694248   16.265726    3.852792
N        7.149462   13.404763    3.509219
C        7.878327   16.325948    3.252906
C        8.607202   15.201167    2.830081
H        9.553460   15.409259    2.346618
C        8.250432   13.841509    2.915116
C        8.490353   17.683712    2.988502
H        7.847777   18.271644    2.325339
H        9.477299   17.596112    2.533865
H        8.577483   18.247885    3.922382
C        9.190342   12.839630    2.282337
H        9.568764   12.140017    3.034415
H       10.036111   13.332092    1.802152
H        8.657769   12.240652    1.537313
C        5.986247   17.465490    4.163017
C        6.066821   18.001603    5.459752
C        5.239155   19.076008    5.789467
H        5.275297   19.489892    6.793107
C        4.361146   19.615072    4.860190
H        3.718474   20.445417    5.135195
C        4.304063   19.086834    3.575753
H        3.609896   19.511890    2.857811
C        5.108180   18.010358    3.204529
C        6.987148   17.391993    6.504845
H        7.664733   16.705489    5.987786
C        6.179120   16.570655    7.520565
H        5.487915   17.213710    8.076269
H        6.842077   16.080222    8.241144
H        5.574984   15.800636    7.028597
C        7.853276   18.442662    7.209053
H        8.418409   19.039759    6.486788
H        8.565834   17.956743    7.882967
H        7.249318   19.129559    7.811027
C        4.983354   17.381133    1.824807
H        5.925308   16.871390    1.600590
C        6.843115   12.010807    3.522766
C        5.961162   11.494254    2.557316
C        5.601934   10.147561    2.636197
H        4.919151    9.733400    1.899274
C        6.092721    9.332935    3.646433
H        5.802111    8.288162    3.693965
C        6.947555    9.862550    4.605973
H        7.312620    9.223114    5.403880
C        7.332956   11.201568    4.566203
C        5.363263   12.378654    1.473318
H        5.839584   13.361920    1.543522
C        5.641657   11.840077    0.064915
H        6.714895   11.710455   -0.105022
H        5.257837   12.532627   -0.691052
H        5.158083   10.871230   -0.098384
C        3.857680   12.573788    1.706197
H        3.322661   11.621206    1.628965
H        3.435694   13.259422    0.964012
H        3.658198   12.981438    2.703006
C        8.199557   11.797517    5.665086
H        8.660242   12.708116    5.270775
C        7.323492   12.208463    6.859075
H        6.516320   12.885387    6.557026
H        7.920886   12.707859    7.629235
H        6.850108   11.329014    7.308515
C        9.334847   10.872201    6.114250
H        8.958657    9.983725    6.631888
H        9.994447   11.397563    6.811826
H        9.935229   10.536257    5.263154
C        3.995947   13.918572    5.389572
H        3.862595   12.851362    5.143560
H        4.147263   13.928180    6.483135
C        3.878226   16.315205    1.825160
H        4.063135   15.533468    2.569854
H        3.800771   15.829622    0.846837
H        2.908312   16.761224    2.069793
C        4.744594   18.403829    0.709499
H        3.753141   18.863113    0.779748
H        4.804680   17.913813   -0.267100
H        5.489960   19.204359    0.737120
C        0.167469   14.801585    5.455314
C        1.460632   14.039598    5.763390
C        2.690249   14.669391    5.088588
C        2.783399   16.150260    5.479059
C        1.501109   16.926850    5.176415
C        0.285100   16.278523    5.843203
H        1.629569   14.029557    6.850675
H        1.368867   12.991841    5.452743
H       -0.043468   14.730315    4.378697
H       -0.681772   14.339264    5.971802
H        3.002842   16.213978    6.555936
H        3.626585   16.624839    4.966900
H        1.608952   17.969739    5.495671
H        1.345781   16.947837    4.087689
H        0.393199   16.354565    6.934285
H       -0.631515   16.818296    5.578539
H        2.499363   14.636235    4.001139
84
5a.log
Zn        0.309053    0.009222   -0.195395
N        0.382391    1.935632    0.256184
C       -0.446337    4.123789    0.961447
H        0.289039    4.224640    1.765548
H       -1.376585    4.601123    1.270208
H       -0.042673    4.660341    0.097079
N       -1.620264   -0.163823    0.184002
C       -0.659285    2.664899    0.626879
C       -1.968043    2.161777    0.729255
H       -2.727615    2.876946    1.018394
C       -2.412413    0.845561    0.525097
C       -3.888366    0.576476    0.715540
H       -4.429059    1.489609    0.965019
H       -4.047742   -0.156923    1.512050
H       -4.316195    0.148469   -0.196099
C        1.683663    2.515663    0.184049
C        2.549093    2.397550    1.285706
C        3.849271    2.889827    1.164533
H        4.534177    2.800668    2.003180
C        4.284999    3.480709   -0.013492
H        5.300516    3.856229   -0.091601
C        3.419616    3.582937   -1.095764
H        3.771690    4.035417   -2.017990
C        2.111713    3.104984   -1.020131
C        2.108095    1.702996    2.564948
H        1.027873    1.541779    2.501977
C        2.772779    0.323364    2.678826
H        3.860539    0.420803    2.764728
H        2.565049   -0.287250    1.794467
H        2.407620   -0.213378    3.560719
C        2.371660    2.550049    3.815141
H        3.442909    2.701070    3.984663
H        1.965995    2.053385    4.702293
H        1.904446    3.536285    3.732887
C        1.192227    3.160596   -2.230605
H        0.165072    3.034808   -1.876118
C        1.256304    4.498716   -2.974369
H        1.084446    5.340521   -2.296379
H        0.493434    4.530145   -3.758529
H        2.225989    4.651314   -3.459523
C        1.493336    1.988753   -3.177203
H        2.513097    2.063638   -3.570244
H        0.799316    1.983453   -4.024415
H        1.410256    1.028103   -2.659006
C       -2.149496   -1.483277    0.054736
C       -2.190791   -2.319429    1.187322
C       -2.595295   -3.642660    1.017725
H       -2.625792   -4.307878    1.874981
C       -2.956662   -4.129255   -0.233105
H       -3.261635   -5.164796   -0.346265
C       -2.931459   -3.285954   -1.334440
H       -3.219720   -3.669775   -2.309184
C       -2.533586   -1.953280   -1.212410
C       -1.771152   -1.798156    2.554793
H       -1.916788   -0.713570    2.557447
C       -2.612997   -2.368514    3.701003
H       -2.416494   -3.433533    3.862863
H       -3.683787   -2.248746    3.509492
H       -2.372211   -1.851134    4.634774
C       -0.277605   -2.049523    2.800816
H       -0.056943   -3.122205    2.784865
H        0.028550   -1.647648    3.772558
H        0.337998   -1.579691    2.029117
C       -2.496317   -1.052787   -2.437158
H       -2.287982   -0.034855   -2.094835
C       -3.841160   -1.023419   -3.173911
H       -4.087573   -1.999942   -3.603847
H       -3.808648   -0.300827   -3.995538
H       -4.657806   -0.740033   -2.502708
C       -1.358574   -1.462134   -3.382345
H       -0.394417   -1.440359   -2.866790
H       -1.303792   -0.784724   -4.240961
H       -1.510958   -2.478715   -3.761460
H        2.129835   -2.487232    0.909901
C        1.739211   -1.180172   -0.823225
C        1.802525   -2.526920   -0.128424
C        2.212624   -3.774549   -0.869485
C        0.780593   -3.587375   -0.428019
H        1.592590   -1.346733   -1.899913
H        2.813814   -4.518997   -0.355584
H        2.432035   -3.675910   -1.929226
H        0.403419   -4.200619    0.384405
H        0.035665   -3.362543   -1.186899
H        2.706231   -0.666444   -0.737253
87
5b.log
Zn        0.254160   -0.025913   -0.252234
N        0.364545    1.901950    0.217404
C       -0.425781    4.100733    0.936646
H        0.315997    4.182059    1.736808
H       -1.346850    4.588765    1.256058
H       -0.019633    4.640586    0.075462
N       -1.666462   -0.169867    0.157104
C       -0.662779    2.648778    0.587959
C       -1.981789    2.167744    0.679492
H       -2.731624    2.895765    0.961890
C       -2.442747    0.856267    0.491287
C       -3.920176    0.607632    0.698549
H       -4.451025    1.535024    0.914311
H       -4.081568   -0.090916    1.525525
H       -4.357056    0.146693   -0.192478
C        1.680886    2.448943    0.174780
C        2.534215    2.263570    1.276428
C        3.847466    2.727411    1.184993
H        4.521745    2.588792    2.025786
C        4.308719    3.352161    0.034923
H        5.334019    3.704366   -0.020523
C        3.455682    3.517811   -1.049510
H        3.827622    3.995463   -1.950947
C        2.135332    3.072043   -1.002722
C        2.068007    1.539627    2.530472
H        0.997558    1.339890    2.423393
C        2.777844    0.185429    2.668088
H        3.857753    0.318990    2.793994
H        2.621505   -0.432421    1.778542
H        2.400884   -0.363457    3.537344
C        2.250022    2.391664    3.792409
H        3.307412    2.594894    3.992290
H        1.842730    1.871578    4.665403
H        1.737436    3.354114    3.699622
C        1.229801    3.196323   -2.218583
H        0.195357    3.094460   -1.877970
C        1.345849    4.553409   -2.920491
H        1.198653    5.379977   -2.218293
H        0.590343    4.635229   -3.708099
H        2.323738    4.686532   -3.394769
C        1.500563    2.044096   -3.197595
H        2.527191    2.094216   -3.576428
H        0.817369    2.089792   -4.052343
H        1.376761    1.072460   -2.709395
C       -2.215202   -1.485750    0.083497
C       -2.264476   -2.273181    1.250643
C       -2.707196   -3.590707    1.141693
H       -2.748460   -4.218231    2.026328
C       -3.083476   -4.122035   -0.086634
H       -3.413449   -5.153878   -0.154106
C       -3.038333   -3.329356   -1.224158
H       -3.336214   -3.749377   -2.180765
C       -2.615800   -2.000407   -1.160486
C       -1.790659   -1.714058    2.584721
H       -1.911533   -0.626844    2.555328
C       -2.600628   -2.226708    3.779627
H       -2.421082   -3.289917    3.970412
H       -3.674940   -2.088785    3.623491
H       -2.314148   -1.684032    4.685664
C       -0.294213   -1.994589    2.782672
H       -0.100346   -3.072614    2.799086
H        0.061007   -1.565181    3.725409
H        0.304057   -1.568063    1.971823
C       -2.579404   -1.146011   -2.418012
H       -2.391783   -0.113068   -2.110327
C       -3.916977   -1.164102   -3.168164
H       -4.139674   -2.155678   -3.575895
H       -3.889991   -0.462586   -4.007994
H       -4.745714   -0.879799   -2.512308
C       -1.425583   -1.568153   -3.337565
H       -0.463895   -1.491551   -2.822346
H       -1.388223   -0.933614   -4.229283
H       -1.546641   -2.606947   -3.664481
H        2.018733   -2.486639    0.787575
C        1.742360   -1.137869   -0.883997
C        1.845842   -2.537138   -0.296503
C        2.844427   -3.562585   -0.900681
C        1.793213   -4.668104   -0.655864
C        0.717528   -3.561736   -0.570050
H        1.674549   -1.223976   -1.978787
H        3.826845   -3.665958   -0.430426
H        2.984619   -3.375406   -1.971505
H        1.942791   -5.157091    0.311996
H        1.673640   -5.439126   -1.421611
H       -0.079769   -3.665024    0.170239
H        0.256555   -3.377631   -1.546741
H        2.668145   -0.576921   -0.689808
90
5c.log
Zn        6.028963   14.947147    4.348040
N        7.159550   16.439086    3.733111
N        7.199883   13.544532    3.561121
C        8.332938   16.295191    3.125047
C        8.889667   15.059714    2.763497
H        9.848350   15.102056    2.262275
C        8.342283   13.774792    2.935456
C        9.125908   17.537026    2.783902
H        8.568761   18.171298    2.087327
H       10.086363   17.282697    2.335232
H        9.300767   18.135099    3.683456
C        9.116473   12.606683    2.367873
H        9.404008   11.913880    3.165034
H       10.015748   12.939536    1.849110
H        8.491798   12.041045    1.670118
C        6.635416   17.744011    3.977556
C        6.815178   18.336385    5.238512
C        6.174748   19.548755    5.499949
H        6.286824   20.011796    6.476240
C        5.391347   20.167718    4.536696
H        4.895608   21.107468    4.758576
C        5.243360   19.581631    3.285010
H        4.629092   20.074017    2.537902
C        5.856065   18.366203    2.982323
C        7.654064   17.665090    6.314172
H        8.193109   16.836660    5.845291
C        6.759368   17.069925    7.410210
H        6.184595   17.855494    7.913183
H        7.361379   16.552514    8.164601
H        6.045621   16.355281    6.990351
C        8.701850   18.613049    6.909902
H        9.331648   19.051588    6.129616
H        9.349117   18.071923    7.607304
H        8.236964   19.434860    7.464469
C        5.631788   17.692339    1.636150
H        6.484649   17.034539    1.442496
C        6.689307   12.218097    3.675917
C        5.735639   11.769310    2.745737
C        5.178995   10.501817    2.924274
H        4.437711   10.140525    2.216588
C        5.548268    9.700826    3.995549
H        5.103200    8.718718    4.121041
C        6.484139   10.163800    4.912588
H        6.758318    9.536764    5.755603
C        7.068082   11.422261    4.773519
C        5.278399   12.644364    1.588380
H        5.887936   13.552950    1.593410
C        5.487046   11.961940    0.230924
H        6.531724   11.667902    0.089990
H        5.211299   12.639991   -0.583160
H        4.871315   11.061425    0.134405
C        3.815582   13.070436    1.775934
H        3.148045   12.202070    1.760437
H        3.504583   13.750576    0.976115
H        3.674585   13.580591    2.733517
C        8.039941   11.948143    5.818962
H        8.607428   12.766930    5.367213
C        7.267368   12.535017    7.009810
H        6.574876   13.317991    6.685591
H        7.954153   12.965977    7.746042
H        6.676585   11.757423    7.506084
C        9.051886   10.896125    6.284712
H        8.573746   10.092540    6.854448
H        9.798693   11.356536    6.939020
H        9.573822   10.441276    5.436979
C        4.366195   14.594007    5.329279
H        4.110993   13.542487    5.132440
H        4.570281   14.645101    6.409806
C        1.919085   17.551978    5.316369
H        1.720257   17.944621    4.312948
H        1.788259   18.386854    6.010742
C        0.964105   16.363967    5.628305
H        0.356995   16.546125    6.519865
H        0.265224   16.209536    4.799827
C        1.878503   15.134580    5.799572
H        1.416699   14.203504    5.455630
H        2.138382   14.995372    6.857638
C        4.379909   16.804706    1.684715
H        4.467056   16.031182    2.453774
H        4.218321   16.305271    0.723612
H        3.490852   17.400118    1.919720
C        5.549512   18.681570    0.469306
H        4.636685   19.285160    0.507435
H        5.536964   18.138408   -0.480573
H        6.405068   19.363823    0.462197
C        3.160521   15.484165    5.026406
H        2.918889   15.423231    3.952928
C        3.338746   16.966423    5.374889
H        4.036843   17.485346    4.714123
H        3.743176   17.041428    6.393679
93
5d.log
Zn        5.743374   14.605449    4.367890
N        6.671634   16.269333    3.858432
N        7.100023   13.421809    3.519981
C        7.857260   16.319607    3.259469
C        8.576736   15.193184    2.834970
H        9.524001   15.392545    2.350160
C        8.204938   13.838820    2.924487
C        8.477277   17.674630    3.001541
H        7.842210   18.269191    2.337357
H        9.464875   17.579035    2.549887
H        8.566746   18.235340    3.937031
C        9.131799   12.820144    2.300525
H        9.508349   12.128173    3.060466
H        9.979232   13.300455    1.810872
H        8.591497   12.216050    1.565598
C        5.971879   17.474088    4.168114
C        6.059644   18.011142    5.463219
C        5.241936   19.094026    5.789938
H        5.281754   19.509292    6.792938
C        4.369547   19.639504    4.858998
H        3.733959   20.475942    5.132200
C        4.312703   19.113356    3.573695
H        3.627209   19.547132    2.852656
C        5.107796   18.029418    3.203861
C        6.978754   17.401137    6.508893
H        7.635009   16.690041    5.998436
C        6.167772   16.614863    7.548601
H        5.488309   17.278439    8.094850
H        6.830534   16.132927    8.275013
H        5.559449   15.841411    7.070729
C        7.873046   18.449303    7.181431
H        8.442143   19.020823    6.441634
H        8.583327   17.963509    7.857914
H        7.288900   19.160351    7.775005
C        4.990025   17.412495    1.817655
H        5.928499   16.893958    1.598804
C        6.771469   12.034621    3.552097
C        5.889204   11.517645    2.587546
C        5.507844   10.178539    2.686289
H        4.824016    9.763450    1.950775
C        5.978411    9.372635    3.713229
H        5.669384    8.333965    3.776583
C        6.840164    9.902422    4.666103
H        7.193362    9.269541    5.474636
C        7.249546   11.233881    4.606522
C        5.321847   12.389564    1.477544
H        5.794827   13.373630    1.549073
C        5.640108   11.829894    0.085572
H        6.717729   11.699366   -0.053627
H        5.276255   12.509876   -0.691461
H        5.162948   10.857353   -0.075257
C        3.811235   12.590071    1.662747
H        3.274894   11.638411    1.581776
H        3.414227   13.267692    0.899716
H        3.588847   13.014293    2.646410
C        8.136196   11.824222    5.692421
H        8.589879   12.736787    5.295057
C        7.285131   12.232192    6.904333
H        6.494649   12.931888    6.615738
H        7.903399   12.708955    7.672381
H        6.802420   11.354910    7.348553
C        9.278517   10.893004    6.111318
H        8.910456   10.001342    6.629415
H        9.953112   11.411660    6.799595
H        9.861243   10.561552    5.246143
C        4.136185   13.956693    5.292177
H        4.043819   12.892775    5.027636
H        4.321279   13.966886    6.377436
C        3.875645   16.356888    1.795278
H        4.063850   15.560456    2.521799
H        3.794531   15.895391    0.805483
H        2.909584   16.807259    2.048112
C        4.777073   18.449538    0.710285
H        3.788770   18.916963    0.771295
H        4.846052   17.968711   -0.270303
H        5.528968   19.243272    0.756057
C        0.288692   14.659348    5.427606
C        1.621606   13.951812    5.692372
C        2.804489   14.670350    5.024517
C        2.834547   16.137137    5.468809
C        1.511098   16.856630    5.206676
C        0.338080   16.126202    5.865217
H        1.804637   13.910552    6.776605
H        1.576078   12.912970    5.343448
H        0.066668   14.614005    4.351985
H       -0.527984   14.136597    5.938480
H        3.062224   16.173238    6.545067
H        3.646419   16.666880    4.964119
H        1.571598   17.892165    5.559985
H        1.341599   16.906244    4.121195
H        0.456717   16.170525    6.956930
H       -0.608028   16.626963    5.629939
H        2.604649   14.664064    3.940474
84
6a.log
N       -2.678086   18.613037    3.734096
N       -1.960732   18.378729    6.545712
C       -1.933159   18.685891    7.940238
C       -1.878008   17.562280    3.629368
C       -0.421738   16.543731    7.043919
H        0.302415   17.183925    7.557693
H        0.113967   15.741904    6.535617
H       -1.060122   16.107682    7.818891
C       -2.902894   18.121633    8.790257
C       -1.656575   16.946871    2.266484
H       -2.609789   16.620317    1.838435
H       -0.980490   16.093084    2.315701
H       -1.240958   17.689317    1.577681
C       -1.212640   16.977521    4.722847
H       -0.588618   16.123313    4.491955
C       -2.927440   18.518739   10.127232
H       -3.673306   18.100269   10.796554
C       -4.618893   18.741492    2.252714
C       -1.250202   17.358790    6.076054
C       -3.320019   19.167080    2.587012
C       -4.706260   20.475142    0.561411
H       -5.251610   20.993166   -0.221117
C       -5.296451   19.413951    1.235490
H       -6.305381   19.110495    0.972168
C       -1.005265   19.628378    8.421083
C       -2.700257   20.226303    1.898358
C       -1.302071   20.690995    2.279289
H       -0.832112   19.889128    2.856532
C       -3.935542   17.143050    8.251709
H       -3.565416   16.763096    7.294792
C       -4.390025   21.267465    5.705585
H       -5.194977   21.019313    6.416035
H       -3.837346   22.086321    6.193396
C        0.007926   20.272135    7.486792
H        0.056295   19.662774    6.579364
C       -1.066958   19.996514    9.765353
H       -0.364475   20.728694   10.152690
C       -3.415447   20.869919    0.888439
H       -2.960764   21.699196    0.354676
C       -5.288318   17.608228    3.016385
H       -4.504438   17.054285    3.541516
C       -6.249945   18.158396    4.080089
H       -5.745115   18.837189    4.776703
H       -6.693655   17.344043    4.662316
H       -7.061456   18.726397    3.612512
C       -4.150373   15.933789    9.168215
H       -3.203688   15.433833    9.394813
H       -4.813159   15.208397    8.686192
H       -4.615437   16.217937   10.117833
C       -5.262822   17.866127    7.977108
H       -5.691089   18.253383    8.907892
H       -5.991438   17.187803    7.520996
H       -5.127967   18.722128    7.306435
C       -2.018448   19.448457   10.615569
H       -2.054272   19.748870   11.658024
C       -0.411329   20.953534    1.059827
H       -0.390174   20.088519    0.389996
H        0.613930   21.163762    1.380011
H       -0.754496   21.817481    0.481354
C        1.420820   20.318708    8.078697
H        1.479231   20.987108    8.943933
H        2.130635   20.689398    7.332618
H        1.749914   19.325617    8.399646
C       -5.940741   22.992152    4.535128
H       -6.370699   23.342514    3.594501
C       -5.022134   21.801320    4.412742
H       -4.242687   22.067388    3.683298
H       -5.587641   21.007235    3.902805
C       -1.364412   21.929544    3.185242
H       -1.828667   22.771219    2.660042
H       -0.360330   22.233571    3.498996
H       -1.960277   21.748169    4.086925
C       -6.261318   23.631753    5.656937
H       -5.861343   23.323992    6.618953
H       -6.934140   24.484084    5.650067
C       -0.462047   21.675430    7.074850
H       -1.464522   21.653912    6.632973
H        0.222760   22.119003    6.344544
H       -0.509828   22.338054    7.945713
C       -6.005946   16.615258    2.095271
H       -6.876001   17.066366    1.607169
H       -6.365625   15.757681    2.672401
H       -5.336949   16.244824    1.312563
Mg       -3.131240   19.603595    5.437358
87
6b.log
Mg       -2.993080   19.262786    5.495223
N       -2.753317   18.298503    3.730449
N       -1.888957   17.886059    6.483400
C       -1.729519   18.149491    7.877477
C       -2.090862   17.165483    3.548280
C       -0.498487   15.900901    6.817772
H        0.309639   16.460801    7.298904
H       -0.067704   15.078028    6.247134
H       -1.115969   15.488260    7.621955
C       -2.652908   17.610919    8.794510
C       -2.033416   16.569650    2.159969
H       -3.045221   16.375581    1.789877
H       -1.466716   15.638458    2.145309
H       -1.573615   17.275723    1.461140
C       -1.423003   16.475455    4.577619
H       -0.914334   15.566757    4.281119
C       -2.539377   17.966981   10.137941
H       -3.244700   17.566833   10.859991
C       -4.732571   18.728865    2.355978
C       -1.318257   16.817718    5.937347
C       -3.374220   18.967121    2.632847
C       -4.668935   20.512408    0.716184
H       -5.177617   21.124072   -0.022232
C       -5.361981   19.517427    1.392290
H       -6.415441   19.362677    1.179423
C       -0.718239   19.031694    8.298863
C       -2.652790   19.958172    1.940728
C       -1.188699   20.221475    2.262191
H       -0.794073   19.334321    2.766392
C       -3.782974   16.710399    8.318212
H       -3.492227   16.296147    7.348293
C       -4.157705   20.962137    5.924399
H       -5.052286   20.603755    6.460027
H       -3.681209   21.660804    6.628525
C        0.243268   19.656641    7.299578
H        0.135406   19.116353    6.353990
C       -0.643147   19.361522    9.652842
H        0.127147   20.047290    9.994231
C       -3.323030   20.723543    0.987108
H       -2.788494   21.503241    0.452828
C       -5.520091   17.685170    3.132988
H       -4.799884   17.025452    3.626896
C       -6.362792   18.353880    4.229255
H       -5.742208   18.933906    4.920265
H       -6.910446   17.604235    4.810428
H       -7.084939   19.055111    3.798486
C       -4.049768   15.528313    9.255827
H       -3.134060   14.962874    9.454127
H       -4.780440   14.849072    8.805952
H       -4.459185   15.853128   10.217987
C       -5.061923   17.532842    8.098467
H       -5.409319   17.964568    9.043257
H       -5.863560   16.908240    7.690728
H       -4.895612   18.365883    7.406682
C       -1.542890   18.834413   10.568902
H       -1.472175   19.102956   11.618253
C       -0.333851   20.447751    1.010335
H       -0.460719   19.633287    0.290765
H        0.724934   20.502738    1.282061
H       -0.588071   21.385055    0.504747
C        1.708727   19.530554    7.730875
H        1.916368   20.106776    8.638503
H        2.369376   19.909032    6.944513
H        1.975360   18.487807    7.928377
C       -5.755468   22.730315    4.861557
H       -5.859283   23.357357    3.966795
C       -4.592019   21.735525    4.665733
H       -3.733375   22.295267    4.272634
H       -4.887579   21.052955    3.858221
C       -1.047044   21.399786    3.236419
H       -1.431824   22.321699    2.787378
H        0.002215   21.560224    3.505832
H       -1.611880   21.236868    4.161341
C       -7.062122   22.040961    5.127887
H       -7.134228   21.485764    6.062968
C       -0.131818   21.123859    7.041056
H       -1.173858   21.223623    6.715840
H        0.510623   21.561193    6.269615
H       -0.021431   21.718560    7.954325
C       -6.393661   16.808688    2.228427
H       -7.208272   17.379915    1.771484
H       -6.849446   16.002145    2.811252
H       -5.806073   16.358576    1.422286
C       -8.104227   22.034570    4.299043
H       -9.018811   21.498010    4.534239
H       -8.079520   22.574025    3.354622
H       -5.513212   23.396206    5.701483
90
6c.log
Mg       -3.013778   19.347600    5.402265
N       -2.784549   18.412260    3.621652
N       -1.886102   17.963303    6.355907
C       -1.711969   18.203740    7.752447
C       -2.115581   17.288310    3.411826
C       -0.484989   15.978513    6.644030
H        0.329764   16.531553    7.122004
H       -0.061993   15.163021    6.057200
H       -1.092454   15.555925    7.450657
C       -2.633661   17.661519    8.668608
C       -2.071922   16.715573    2.013341
H       -3.086877   16.516289    1.654735
H       -1.495525   15.791004    1.975333
H       -1.630020   17.437875    1.319550
C       -1.430618   16.586913    4.422033
H       -0.918962   15.686696    4.105433
C       -2.505972   17.995983   10.016501
H       -3.210779   17.593087   10.737665
C       -4.796472   18.836385    2.296768
C       -1.315807   16.906898    5.786355
C       -3.435746   19.090130    2.548120
C       -4.791786   20.645311    0.684088
H       -5.325201   21.260737   -0.033726
C       -5.456383   19.629293    1.358030
H       -6.512067   19.464489    1.165998
C       -0.686445   19.067047    8.179355
C       -2.741954   20.100235    1.855660
C       -1.271851   20.370671    2.142832
H       -0.857417   19.477427    2.619735
C       -3.776815   16.779411    8.189534
H       -3.508573   16.395213    7.200975
C       -4.148714   21.058419    5.863550
H       -5.013047   20.734562    6.467386
H       -3.608799   21.763069    6.515739
C        0.273601   19.695636    7.180962
H        0.164951   19.158648    6.233734
C       -0.597019   19.375071    9.537420
H        0.184066   20.046100    9.883356
C       -3.443521   20.871729    0.929606
H       -2.931293   21.666431    0.395562
C       -5.547776   17.763520    3.070744
H       -4.805069   17.093071    3.514295
C       -6.353648   18.388212    4.219452
H       -5.714104   18.954581    4.905321
H       -6.869700   17.614017    4.797356
H       -7.097118   19.094014    3.835219
C       -4.024631   15.568920    9.095745
H       -3.106771   14.993545    9.250825
H       -4.770665   14.907436    8.644512
H       -4.405703   15.864602   10.078722
C       -5.057692   17.611559    8.024832
H       -5.384720   18.010782    8.990998
H       -5.869317   17.003360    7.612055
H       -4.902519   18.467981    7.359432
C       -1.496265   18.844982   10.452605
H       -1.414261   19.096918   11.505263
C       -0.453923   20.625453    0.871844
H       -0.596096   19.823665    0.140963
H        0.611741   20.682509    1.114749
H       -0.728072   21.570282    0.391228
C        1.740061   19.571104    7.609012
H        1.950310   20.149255    8.514803
H        2.398236   19.948719    6.820188
H        2.008037   18.528880    7.807591
C       -5.644094   22.956410    4.909951
H       -5.740950   23.608212    4.031126
C       -4.651476   21.816470    4.620942
H       -3.794184   22.244551    4.085586
H       -5.114788   21.123046    3.907909
C       -1.108854   21.531652    3.134206
H       -1.514483   22.458855    2.715347
H       -0.052641   21.695560    3.372565
H       -1.641335   21.345866    4.073732
C       -7.037242   22.486126    5.334563
H       -6.943208   21.737963    6.133833
C       -0.104183   21.162955    6.927229
H       -1.147091   21.262203    6.605000
H        0.535508   21.603524    6.155336
H        0.007336   21.754971    7.842118
C       -6.451511   16.910128    2.173882
H       -7.290571   17.488400    1.773506
H       -6.874343   16.079126    2.747099
H       -5.895511   16.494602    1.327775
C       -7.916021   21.914061    4.252885
H       -8.875299   21.530807    4.603456
H       -5.229457   23.581083    5.711104
C       -7.655765   21.851264    2.948508
H       -7.585332   23.320987    5.793678
H       -8.379319   21.433972    2.254055
H       -6.718710   22.198347    2.523805
93
6d.log
Mg       -3.128438   19.289700    5.234071
N       -2.825929   18.333310    3.476743
N       -1.998792   17.944298    6.240704
C       -1.875509   18.208236    7.638525
C       -2.126907   17.220862    3.303446
C       -0.564389   15.995839    6.601643
H        0.226395   16.572056    7.092391
H       -0.110070   15.178467    6.041440
H       -1.186928   15.576220    7.398258
C       -2.823134   17.669891    8.529994
C       -2.039982   16.622158    1.917895
H       -3.041575   16.378826    1.548872
H       -1.431082   15.717938    1.908273
H       -1.613568   17.344910    1.215068
C       -1.452585   16.552582    4.342213
H       -0.911451   15.660018    4.054289
C       -2.748811   18.029268    9.875545
H       -3.474558   17.630017   10.577710
C       -4.823948   18.663866    2.105811
C       -1.387386   16.893757    5.705031
C       -3.477868   18.967771    2.377806
C       -4.843730   20.427457    0.443444
H       -5.381227   21.006009   -0.301022
C       -5.487554   19.405368    1.127935
H       -6.528473   19.187999    0.905619
C       -0.874661   19.089422    8.087213
C       -2.801977   19.980139    1.670467
C       -1.343131   20.294991    1.971065
H       -0.909036   19.416306    2.457565
C       -3.935531   16.762357    8.026347
H       -3.626059   16.364751    7.055216
C       -4.278258   20.997846    5.661413
H       -5.152913   20.693551    6.259935
H       -3.728656   21.690408    6.320156
C        0.115809   19.709435    7.113364
H        0.056252   19.147060    6.176643
C       -0.838714   19.421902    9.441893
H       -0.078064   20.107310    9.804581
C       -3.509327   20.704995    0.711763
H       -3.012262   21.501903    0.167077
C       -5.558672   17.587999    2.891001
H       -4.808671   16.992017    3.419502
C       -6.472791   18.220377    3.950844
H       -5.918019   18.895610    4.612275
H       -6.946556   17.450072    4.568362
H       -7.265919   18.810734    3.478475
C       -4.197054   15.564068    8.944965
H       -3.276598   15.006297    9.142824
H       -4.916296   14.882958    8.479646
H       -4.617534   15.870841    9.908251
C       -5.222746   17.570408    7.801631
H       -5.589339   17.982388    8.747998
H       -6.010165   16.941048    7.373780
H       -5.058860   18.417229    7.125988
C       -1.765698   18.897964   10.332762
H       -1.725402   19.169486   11.382960
C       -0.519851   20.564700    0.706590
H       -0.636098   19.757557   -0.022986
H        0.541727   20.647622    0.959494
H       -0.811311   21.501566    0.220627
C        1.565112   19.622486    7.604508
H        1.728873   20.230106    8.500544
H        2.248901   19.988732    6.832312
H        1.841604   18.591223    7.844409
C       -5.560122   23.053102    4.711820
H       -5.842261   23.520398    3.759327
C       -4.762072   21.771141    4.421857
H       -3.906639   22.057447    3.796636
H       -5.361493   21.114559    3.775969
C       -1.219144   21.465811    2.956417
H       -1.650408   22.378333    2.531198
H       -0.168967   21.661762    3.197043
H       -1.747621   21.269463    3.895924
C       -6.818237   22.851826    5.561801
H       -6.534461   22.488831    6.556070
C       -0.275237   21.162743    6.805313
H       -1.305106   21.235282    6.437742
H        0.388814   21.594481    6.049167
H       -0.212228   21.779945    7.708080
C       -6.346433   16.631316    1.988947
H       -7.179082   17.136336    1.488562
H       -6.769814   15.814751    2.582182
H       -5.705558   16.195957    1.216072
C       -7.832077   21.867411    4.953498
H       -7.362547   20.885538    4.830403
H       -4.904751   23.765139    5.231204
C       -8.376264   22.337671    3.634960
H       -7.307910   23.822462    5.715429
H       -9.023157   23.215506    3.673734
C       -8.096879   21.794625    2.452921
H       -8.661507   21.734340    5.659920
H       -7.432259   20.938355    2.368873
H       -8.504336   22.194357    1.528999
84
7a.log
N       -2.701069   18.608350    3.729904
N       -2.014881   18.402775    6.532031
C       -1.991582   18.753141    7.915996
C       -1.906487   17.553268    3.639102
C       -0.457419   16.599680    7.071604
H        0.251973   17.260659    7.578834
H        0.095130   15.800078    6.577913
H       -1.092407   16.163643    7.849081
C       -2.934760   18.179869    8.788939
C       -1.682378   16.927957    2.281554
H       -2.636091   16.609409    1.848913
H       -1.017207   16.066410    2.343782
H       -1.251202   17.659240    1.590616
C       -1.250252   16.977177    4.740325
H       -0.625390   16.119950    4.524090
C       -2.962928   18.616418   10.113352
H       -3.690008   18.193355   10.800355
C       -4.619149   18.773555    2.225849
C       -1.292559   17.383024    6.084463
C       -3.317949   19.174567    2.576407
C       -4.652977   20.516267    0.541731
H       -5.179214   21.049361   -0.243843
C       -5.271536   19.463877    1.203713
H       -6.283543   19.181200    0.928528
C       -1.089716   19.736500    8.360487
C       -2.663913   20.217219    1.894565
C       -1.253145   20.639687    2.280246
H       -0.803052   19.818444    2.845673
C       -3.934003   17.144674    8.294833
H       -3.574883   16.766228    7.333474
C       -4.348567   21.075340    5.719018
H       -5.185278   20.737638    6.346861
H       -3.822093   21.823162    6.327588
C       -0.088734   20.378665    7.411981
H       -0.101302   19.809284    6.478083
C       -1.154520   20.141797    9.694111
H       -0.472042   20.907145   10.053067
C       -3.355762   20.879975    0.881037
H       -2.877061   21.698903    0.352389
C       -5.321008   17.646757    2.969179
H       -4.564094   17.108521    3.547176
C       -6.347034   18.201224    3.968058
H       -5.876855   18.870630    4.695207
H       -6.830145   17.387333    4.518779
H       -7.125738   18.771567    3.449891
C       -4.060651   15.943689    9.238846
H       -3.084353   15.494749    9.446546
H       -4.700652   15.177419    8.790311
H       -4.510722   16.223386   10.197031
C       -5.301959   17.796104    8.045281
H       -5.715456   18.197307    8.976979
H       -6.012735   17.067395    7.641532
H       -5.222069   18.625028    7.335485
C       -2.082594   19.590457   10.567067
H       -2.121774   19.920739   11.600378
C       -0.359200   20.894309    1.061307
H       -0.368614   20.041550    0.375553
H        0.673432   21.065305    1.381139
H       -0.675684   21.779559    0.499966
C        1.343884   20.332475    7.956796
H        1.453792   20.941576    8.860126
H        2.045683   20.720710    7.211843
H        1.642661   19.309616    8.206237
C       -5.843520   22.898857    4.671410
H       -6.229677   23.353461    3.757611
C       -4.903596   21.740918    4.455025
H       -4.083791   22.094616    3.814979
H       -5.424058   21.003719    3.828302
C       -1.275663   21.864393    3.205765
H       -1.739520   22.721357    2.705149
H       -0.259173   22.148248    3.497949
H       -1.845718   21.667366    4.119404
C       -6.231575   23.398283    5.842011
H       -5.880118   22.987501    6.784247
H       -6.916378   24.238954    5.897298
C       -0.505856   21.817733    7.077240
H       -1.514384   21.848382    6.653858
H        0.183014   22.262996    6.351746
H       -0.504617   22.443550    7.976337
C       -5.972221   16.636184    2.017719
H       -6.808760   17.077242    1.465812
H       -6.366548   15.785457    2.582319
H       -5.251987   16.257128    1.286048
Zn       -3.156309   19.550449    5.410071
87
7b.log
Zn       -3.084182   19.161186    5.476538
N       -2.806353   18.271120    3.728801
N       -1.956827   17.891122    6.472090
C       -1.782532   18.200519    7.854524
C       -2.130750   17.145925    3.553032
C       -0.507720   15.956078    6.830645
H        0.280603   16.547960    7.305400
H       -0.049448   15.143314    6.266885
H       -1.110561   15.529722    7.638594
C       -2.658230   17.641925    8.804748
C       -2.055029   16.553836    2.164333
H       -3.061708   16.376991    1.773182
H       -1.502940   15.613724    2.161201
H       -1.567640   17.252071    1.476506
C       -1.462803   16.467454    4.587383
H       -0.940935   15.563439    4.300178
C       -2.524925   18.030222   10.137367
H       -3.195017   17.616456   10.884993
C       -4.748035   18.756596    2.321628
C       -1.358312   16.832826    5.939520
C       -3.391054   18.959564    2.624805
C       -4.606411   20.542778    0.689363
H       -5.084025   21.170279   -0.056570
C       -5.338061   19.565372    1.348993
H       -6.391160   19.436969    1.115743
C       -0.799271   19.132939    8.229335
C       -2.626804   19.927939    1.945819
C       -1.159430   20.144642    2.288823
H       -0.787977   19.230971    2.762263
C       -3.761890   16.684562    8.380974
H       -3.497841   16.284648    7.397728
C       -4.178301   20.722003    5.931925
H       -5.101188   20.333060    6.384858
H       -3.701743   21.311841    6.726679
C        0.117968   19.776835    7.200654
H       -0.053948   19.279697    6.241286
C       -0.701947   19.490679    9.574945
H        0.048803   20.213813    9.881750
C       -3.258820   20.713250    0.982915
H       -2.692968   21.476589    0.457672
C       -5.579710   17.721186    3.061870
H       -4.894229   17.102567    3.649013
C       -6.545422   18.399163    4.044065
H       -6.004815   19.007481    4.774198
H       -7.132403   17.651110    4.587602
H       -7.238356   19.066583    3.521165
C       -3.920709   15.492161    9.330269
H       -2.968731   14.974406    9.483769
H       -4.636946   14.775314    8.916865
H       -4.298028   15.797781   10.311675
C       -5.088658   17.441713    8.221055
H       -5.405479   17.870854    9.177858
H       -5.879519   16.772034    7.867069
H       -4.991261   18.264317    7.505793
C       -1.554200   18.945789   10.525072
H       -1.466601   19.237345   11.567026
C       -0.288330   20.399082    1.053827
H       -0.434431   19.623035    0.296293
H        0.769102   20.407739    1.335905
H       -0.507216   21.366666    0.590348
C        1.599989   19.595556    7.550372
H        1.862644   20.115305    8.477794
H        2.231362   20.002629    6.754117
H        1.852035   18.538287    7.677967
C       -5.616211   22.681024    5.033844
H       -5.675294   23.385852    4.195470
C       -4.523792   21.632987    4.743706
H       -3.620201   22.161113    4.416014
H       -4.852777   21.043667    3.879917
C       -0.997830   21.277690    3.311537
H       -1.374678   22.222703    2.905554
H        0.055721   21.413511    3.578209
H       -1.553816   21.069512    4.231185
C       -6.968165   22.062605    5.249100
H       -7.090432   21.462307    6.150433
C       -0.230763   21.261013    7.019509
H       -1.280170   21.387283    6.734966
H        0.391608   21.713196    6.240320
H       -0.068754   21.817624    7.948992
C       -6.330726   16.789442    2.102903
H       -7.093822   17.327238    1.530639
H       -6.838614   15.998180    2.663394
H       -5.648429   16.318328    1.388394
C       -7.995606   22.170622    4.409936
H       -8.945584   21.681325    4.603295
H       -7.921726   22.758632    3.497692
H       -5.329714   23.258715    5.923714
90
7c.log
Zn       -3.075082   19.270908    5.387900
N       -2.824300   18.399840    3.626449
N       -1.940761   17.979677    6.350161
C       -1.763381   18.259616    7.738413
C       -2.147166   17.280778    3.422614
C       -0.492381   16.036896    6.664266
H        0.303839   16.617486    7.139931
H       -0.043868   15.229865    6.084621
H       -1.090121   15.602495    7.471684
C       -2.650736   17.698569    8.675930
C       -2.098474   16.705763    2.025602
H       -3.112328   16.509248    1.662909
H       -1.525673   15.778606    1.995438
H       -1.648701   17.422604    1.331430
C       -1.459055   16.591018    4.436147
H       -0.936663   15.694250    4.127906
C       -2.518687   18.065238   10.014962
H       -3.198644   17.649923   10.752894
C       -4.819118   18.855662    2.289636
C       -1.346441   16.931051    5.794105
C       -3.457540   19.087607    2.549745
C       -4.773758   20.666716    0.680065
H       -5.292052   21.293686   -0.038891
C       -5.459962   19.662517    1.349025
H       -6.518002   19.516239    1.152914
C       -0.765319   19.168318    8.132590
C       -2.738268   20.080820    1.858536
C       -1.262713   20.318801    2.148601
H       -0.860076   19.405402    2.596558
C       -3.762302   16.758281    8.234822
H       -3.507865   16.384949    7.238693
C       -4.142009   20.841163    5.875933
H       -5.030414   20.474094    6.410163
H       -3.602864   21.450971    6.614366
C        0.168894   19.807936    7.116684
H        0.008701   19.309302    6.156182
C       -0.670074   19.505150    9.483526
H        0.090555   20.211296    9.805083
C       -3.421220   20.865103    0.929728
H       -2.891197   21.648087    0.395983
C       -5.597117   17.787682    3.042758
H       -4.873646   17.159371    3.570919
C       -6.515007   18.421210    4.097912
H       -5.941996   19.012245    4.818565
H       -7.062440   17.648032    4.647583
H       -7.239289   19.097315    3.632322
C       -3.915207   15.540629    9.152776
H       -2.964045   15.014145    9.279162
H       -4.640708   14.838939    8.729543
H       -4.277249   15.821293   10.147328
C       -5.088484   17.522364    8.107828
H       -5.395823   17.926422    9.078571
H       -5.884058   16.864047    7.743208
H       -4.995779   18.363298    7.413733
C       -1.537042   18.960819   10.420924
H       -1.451184   19.236470   11.467354
C       -0.444783   20.599794    0.883279
H       -0.608454   19.829375    0.123591
H        0.622687   20.622717    1.123700
H       -0.697103   21.568441    0.439367
C        1.645519   19.624607    7.487206
H        1.898851   20.151530    8.413149
H        2.288160   20.023077    6.695662
H        1.892582   18.567679    7.626965
C       -5.547626   22.849853    5.077155
H       -5.584430   23.604463    4.280858
C       -4.572557   21.724773    4.694176
H       -3.684668   22.177147    4.237206
H       -5.026408   21.113826    3.905936
C       -1.076045   21.442612    3.177260
H       -1.483123   22.386384    2.798344
H       -0.014383   21.591794    3.401105
H       -1.589450   21.215300    4.116854
C       -6.971946   22.373716    5.374338
H       -6.940765   21.531591    6.079844
C       -0.173453   21.292501    6.926712
H       -1.218754   21.421250    6.628965
H        0.459989   21.741008    6.154243
H       -0.021902   21.850631    7.857117
C       -6.391031   16.875986    2.099449
H       -7.195383   17.419203    1.592607
H       -6.852749   16.058805    2.662676
H       -5.746207   16.439665    1.330108
C       -7.805778   21.963522    4.188540
H       -8.792897   21.574983    4.442006
H       -5.158570   23.362902    5.965761
C       -7.474650   22.042522    2.901599
H       -7.520776   23.164273    5.904847
H       -8.169189   21.732416    2.126394
H       -6.505880   22.402022    2.568369
93
7d.log
Zn       -3.183416   19.226260    5.203955
N       -2.867785   18.321912    3.471529
N       -2.062606   17.967081    6.226747
C       -1.936812   18.275219    7.614694
C       -2.162365   17.212914    3.308867
C       -0.600752   16.050369    6.625812
H        0.174786   16.648071    7.114277
H       -0.126779   15.235893    6.077692
H       -1.220378   15.627286    7.422680
C       -2.856169   17.729413    8.529891
C       -2.060654   16.613534    1.924960
H       -3.058037   16.375317    1.541996
H       -1.456983   15.705698    1.926866
H       -1.618413   17.331643    1.227334
C       -1.494096   16.554442    4.355191
H       -0.945928   15.662351    4.079940
C       -2.776916   18.125945    9.864637
H       -3.482580   17.723078   10.585156
C       -4.838817   18.674860    2.071029
C       -1.434832   16.918153    5.710841
C       -3.496206   18.967439    2.366694
C       -4.818758   20.458393    0.429910
H       -5.340401   21.051515   -0.314484
C       -5.481939   19.434849    1.093402
H       -6.521755   19.229502    0.854389
C       -0.956963   19.195866    8.026661
C       -2.795512   19.972459    1.673683
C       -1.332367   20.257847    1.985060
H       -0.913368   19.362632    2.454364
C       -3.943813   16.770903    8.068738
H       -3.652815   16.383243    7.088166
C       -4.255236   20.805050    5.649922
H       -5.139526   20.462097    6.206193
H       -3.700009   21.428666    6.365557
C        0.015455   19.814704    7.033937
H       -0.104290   19.292628    6.080106
C       -0.914853   19.562532    9.372439
H       -0.169387   20.278583    9.707282
C       -3.483083   20.714716    0.714002
H       -2.969219   21.508334    0.180323
C       -5.591776   17.587296    2.821805
H       -4.856364   16.991930    3.370644
C       -6.546158   18.198633    3.857101
H       -6.007933   18.844813    4.557972
H       -7.049527   17.415204    4.433229
H       -7.315754   18.806655    3.368145
C       -4.114029   15.567482    9.002382
H       -3.162434   15.052464    9.166916
H       -4.819742   14.851704    8.569355
H       -4.508932   15.861679    9.980349
C       -5.272870   17.518275    7.885446
H       -5.616294   17.935473    8.838348
H       -6.049345   16.845222    7.506705
H       -5.166133   18.348396    7.180486
C       -1.815463   19.035299   10.287734
H       -1.770978   19.334488   11.330267
C       -0.503035   20.538775    0.726952
H       -0.636341   19.752561   -0.022419
H        0.559819   20.592241    0.982378
H       -0.772860   21.493678    0.263975
C        1.476380   19.646131    7.468402
H        1.690279   20.196785    8.390467
H        2.149479   20.027438    6.693917
H        1.720858   18.594024    7.644486
C       -5.453651   22.944194    4.835955
H       -5.715212   23.484643    3.917682
C       -4.698709   21.662133    4.454860
H       -3.829343   21.955943    3.856170
H       -5.315303   21.064209    3.771735
C       -1.187118   21.402910    2.996787
H       -1.617587   22.328813    2.600194
H       -0.131661   21.585623    3.224879
H       -1.699020   21.176069    3.937283
C       -6.723101   22.726455    5.665766
H       -6.460052   22.291813    6.637041
C       -0.322279   21.292960    6.793599
H       -1.354854   21.411079    6.451037
H        0.340744   21.724109    6.036187
H       -0.209510   21.874522    7.715120
C       -6.338831   16.635865    1.879951
H       -7.156020   17.141648    1.355262
H       -6.777735   15.809262    2.447518
H       -5.667503   16.214322    1.125356
C       -7.763582   21.818107    4.988337
H       -7.330259   20.827887    4.812191
H       -4.777693   23.597254    5.403999
C       -8.270535   22.385096    3.693099
H       -7.181471   23.700683    5.879781
H       -8.878917   23.287151    3.774742
C       -8.000595   21.895912    2.485632
H       -8.606726   21.675196    5.676138
H       -7.374502   21.015926    2.359697
H       -8.379393   22.363744    1.581754
84
ts4a.log
Mg        5.858888    0.762801    1.609651
N        5.930566    2.780197    1.659706
C        5.141416    4.981475    2.384407
H        5.579058    5.491978    1.523112
H        5.859818    5.081118    3.205128
H        4.216165    5.485980    2.663557
N        3.833323    0.744082    1.492326
C        4.910916    3.515902    2.087592
C        3.610064    3.018160    2.277038
H        2.885523    3.728703    2.655188
C        3.090276    1.759143    1.906320
C        1.587972    1.594422    2.001251
H        1.089462    2.560662    2.083909
H        1.333086    0.998716    2.883711
H        1.195273    1.061951    1.131752
C        7.121480    3.407165    1.192369
C        8.234877    3.544013    2.039922
C        9.409535    4.087543    1.517011
H       10.279240    4.194155    2.159626
C        9.485894    4.492787    0.191674
H       10.405723    4.918870   -0.196660
C        8.381044    4.343898   -0.637350
H        8.446747    4.657685   -1.675772
C        7.190724    3.793551   -0.162627
C        8.186981    3.082041    3.487009
H        7.149027    2.821128    3.716462
C        9.033416    1.815519    3.676445
H       10.088465    2.014911    3.457792
H        8.693604    1.014501    3.012989
H        8.961177    1.452221    4.706898
C        8.614116    4.183510    4.464876
H        9.669975    4.446176    4.340001
H        8.478646    3.848266    5.497991
H        8.026323    5.095453    4.320966
C        6.002153    3.627945   -1.100567
H        5.221700    3.086457   -0.558216
C        5.418416    4.985321   -1.516272
H        5.105070    5.571144   -0.647729
H        4.543288    4.844309   -2.159257
H        6.153511    5.577358   -2.072542
C        6.358968    2.796512   -2.338484
H        7.137853    3.276638   -2.940049
H        5.477016    2.679179   -2.977109
H        6.713145    1.799874   -2.060487
C        3.230895   -0.458219    1.021023
C        2.818020   -1.454315    1.925416
C        2.286986   -2.639050    1.412052
H        1.966585   -3.419396    2.096535
C        2.167799   -2.840531    0.045235
H        1.746615   -3.765785   -0.335507
C        2.606652   -1.860790   -0.836955
H        2.528761   -2.038628   -1.904194
C        3.156143   -0.665296   -0.373763
C        2.980519   -1.293080    3.429607
H        3.237592   -0.249596    3.633017
C        1.690771   -1.613239    4.196558
H        1.440212   -2.677647    4.138160
H        0.837156   -1.051243    3.804923
H        1.808938   -1.364082    5.255707
C        4.147235   -2.151688    3.939500
H        3.974400   -3.211889    3.722968
H        4.262069   -2.040327    5.022987
H        5.086545   -1.845825    3.467671
C        3.665884    0.392043   -1.346326
H        4.539691    0.864304   -0.882863
C        2.637930    1.507928   -1.580947
H        1.705859    1.097368   -1.984531
H        3.028120    2.237303   -2.299533
H        2.407323    2.045467   -0.658195
C        4.125481   -0.195567   -2.684097
H        4.811644   -1.036286   -2.541800
H        4.643308    0.568946   -3.269216
H        3.280844   -0.546180   -3.286920
H        6.707550   -0.438389    2.636079
C        7.173806   -0.177127   -0.016612
C        7.460531   -0.956587    1.081493
C        8.662126   -1.528689    1.732127
C        7.456811   -2.404457    1.390250
H        6.433649   -0.515846   -0.738703
H        8.844912   -1.334255    2.781676
H        9.547944   -1.601385    1.107739
H        6.864347   -2.770128    2.219640
H        7.525060   -3.072808    0.536884
H        7.840501    0.634826   -0.301216
87
ts4b.log
N       -1.708743   -1.086297   -0.793867
N        1.240079   -1.338782   -0.742330
C        0.983470   -2.037806   -1.844415
C        2.512005   -1.470401   -0.110624
C       -2.971149   -0.984006   -0.140990
C        3.586112   -0.631214   -0.460354
C       -1.548925   -1.844443   -1.865433
C       -3.373546   -1.996648    0.753092
C        0.056213    2.121107    0.014370
C       -3.752560    0.175922   -0.317259
C        2.649814   -2.426334    0.920850
C       -3.342365    1.254061   -1.307861
H       -2.264759    1.159034   -1.470873
C        3.438116    0.491589   -1.475131
H        2.415685    0.456393   -1.865155
C       -0.292887   -2.173463   -2.418136
H       -0.334219   -2.750060   -3.335036
C       -2.739492   -2.470561   -2.563884
H       -2.694241   -3.559243   -2.467312
H       -2.698975   -2.238671   -3.632044
H       -3.691694   -2.125446   -2.160989
C        3.898913   -2.578799    1.522162
H        4.031054   -3.317741    2.305406
C       -0.236891   -0.000085    2.277143
H        0.463765   -0.814647    2.497094
H       -1.224903   -0.427763    2.023003
C       -2.550626   -3.258992    0.968785
H       -1.636476   -3.176482    0.373363
C        4.814829   -0.815867    0.177549
H        5.654370   -0.180185   -0.090865
C       -4.944986    0.291629    0.397769
H       -5.564037    1.173477    0.264267
C        1.461719   -3.265870    1.377701
H        0.561475   -2.662405    1.216478
C        2.115485   -2.756341   -2.549457
H        2.768187   -2.026203   -3.036326
H        1.738136   -3.442488   -3.308102
H        2.733260   -3.313636   -1.841447
C        4.981269   -1.792027    1.147237
H        5.945863   -1.928794    1.626073
C       -4.574157   -1.834773    1.446344
H       -4.900086   -2.610686    2.133826
C       -5.358314   -0.703179    1.274305
H       -6.289397   -0.595402    1.821807
C        4.405510    0.349482   -2.658399
H        5.446258    0.445508   -2.330893
H        4.218608    1.132492   -3.400126
H        4.306722   -0.619542   -3.154754
C       -2.128689   -3.423981    2.433895
H       -1.517460   -2.582162    2.772627
H       -1.544331   -4.342347    2.553593
H       -2.997699   -3.498489    3.095993
C        3.639019    1.855660   -0.797825
H        2.992267    1.966483    0.076568
H        3.417261    2.671121   -1.494098
H        4.673997    1.975987   -0.459911
C       -3.605902    2.673507   -0.794100
H       -4.676065    2.903466   -0.756619
H       -3.140756    3.405736   -1.461552
H       -3.195272    2.819108    0.209544
C        1.286858   -4.544168    0.545246
H        1.071601   -4.319924   -0.502177
H        0.450197   -5.135504    0.934080
H        2.189768   -5.163271    0.588696
C       -3.310318   -4.504378    0.489378
H       -4.197038   -4.685931    1.106586
H       -2.671320   -5.391237    0.553276
H       -3.645118   -4.396321   -0.545622
C        1.526701   -3.610494    2.869575
H        2.314977   -4.339615    3.085258
H        0.582026   -4.053859    3.193590
H        1.710976   -2.721048    3.479742
C       -4.028683    1.035592   -2.664167
H       -3.774236    0.060139   -3.086782
H       -3.721976    1.805486   -3.379760
H       -5.118148    1.083288   -2.557567
H        0.918321    2.394235   -0.589868
H       -0.873506    2.624197   -0.242599
C        0.270460    1.824870    1.389269
H        1.311467    1.746399    1.711364
Mg       -0.140167   -0.051852    0.006670
C       -0.653462    2.234725    2.518485
C       -0.415345    1.016874    3.403854
H        0.521289    1.134910    3.959959
H       -1.205844    0.791107    4.125937
H       -0.425429    3.227522    2.925549
H       -1.688592    2.245114    2.155375
90
ts4c.log
Mg        6.135212    1.060851    1.328688
N        6.233059    3.056866    1.639083
C        5.417438    5.369500    1.577586
H        6.188115    5.640659    2.302490
H        4.496767    5.903128    1.816907
H        5.765181    5.710265    0.596143
N        4.120621    1.037418    1.508896
C        5.193549    3.872088    1.542558
C        3.863280    3.433306    1.389164
H        3.120858    4.216207    1.291875
C        3.358910    2.118235    1.429852
C        1.854002    1.962874    1.360192
H        1.561553    1.683469    0.342029
H        1.346284    2.893247    1.617573
H        1.504624    1.168122    2.023054
C        7.538814    3.532138    1.947508
C        7.992461    3.408766    3.279895
C        9.304953    3.778011    3.570508
H        9.672559    3.696396    4.588293
C       10.159708    4.236071    2.574290
H       11.180758    4.512128    2.818610
C        9.706858    4.328989    1.266399
H       10.384519    4.672685    0.489863
C        8.396459    3.983629    0.928174
C        7.059840    2.889123    4.365867
H        6.391671    2.163601    3.890447
C        7.785023    2.161352    5.501280
H        8.353125    2.852779    6.133291
H        8.475520    1.402306    5.122383
H        7.054143    1.662445    6.145310
C        6.171881    4.005116    4.934968
H        6.784768    4.807452    5.360383
H        5.527674    3.611014    5.728188
H        5.524946    4.436814    4.168111
C        7.940779    4.064120   -0.520805
H        6.856472    3.922727   -0.539523
C        8.241477    5.431116   -1.148219
H        7.841578    6.247421   -0.538611
H        7.795869    5.496678   -2.145807
H        9.318131    5.596991   -1.259803
C        8.554305    2.926542   -1.349069
H        9.649103    2.965765   -1.321022
H        8.238543    2.997286   -2.395450
H        8.232131    1.952621   -0.965750
C        3.568697   -0.260188    1.702895
C        3.585018   -0.800274    3.008355
C        3.136834   -2.107801    3.190515
H        3.135096   -2.541251    4.185342
C        2.704564   -2.875519    2.115052
H        2.365716   -3.894263    2.275776
C        2.718167   -2.339583    0.835656
H        2.394774   -2.950373   -0.002595
C        3.145474   -1.030109    0.604420
C        4.078270    0.035699    4.181982
H        4.864712    0.692609    3.796092
C        2.972814    0.944317    4.738929
H        2.115385    0.349527    5.072718
H        2.624030    1.660749    3.991981
H        3.346038    1.515044    5.595975
C        4.695886   -0.795000    5.310424
H        3.938523   -1.363088    5.861724
H        5.188059   -0.132227    6.029003
H        5.442683   -1.500332    4.934591
C        3.182898   -0.483534   -0.814610
H        3.370505    0.592252   -0.755008
C        1.850929   -0.681562   -1.549012
H        1.648274   -1.740328   -1.741554
H        1.872937   -0.172073   -2.517507
H        1.011998   -0.283129   -0.969890
C        4.347851   -1.097386   -1.603727
H        5.306028   -0.845307   -1.137185
H        4.362848   -0.715096   -2.630013
H        4.260379   -2.188811   -1.648755
H        7.024548    0.226897   -0.017446
C        7.444118   -2.000309    0.563316
C        7.821423   -0.692745    1.229831
C        9.187421   -0.324229    0.686611
C        9.243705   -0.905305   -0.738149
C        8.118492   -1.975594   -0.819947
H        7.875027   -2.791794    1.192091
H        6.364154   -2.168064    0.530847
H        9.393401    0.748319    0.739432
H        9.915000   -0.824942    1.340261
H        9.070576   -0.119854   -1.477537
H       10.228408   -1.332082   -0.947831
H        7.394483   -1.701808   -1.590989
H        8.510899   -2.961815   -1.082835
C        7.382242   -0.329872    2.512114
H        8.033674    0.288403    3.126310
H        6.693812   -0.994369    3.030223
93
ts4d.log
Mg        5.930437    0.979328    1.296479
N        5.991081    2.965044    1.662329
C        5.255449    5.081980    2.638833
H        6.105084    5.145719    3.326260
H        4.380373    5.523585    3.116118
H        5.516521    5.678940    1.760652
N        3.907839    0.932844    1.490449
C        5.010173    3.641883    2.247362
C        3.737503    3.108997    2.512584
H        3.047254    3.766975    3.026642
C        3.201288    1.870937    2.095590
C        1.734347    1.639653    2.391819
H        1.188271    2.583606    2.429759
H        1.633479    1.152028    3.367528
H        1.272341    0.985974    1.649394
C        7.163172    3.623120    1.191533
C        8.330957    3.630742    1.976582
C        9.504441    4.144753    1.421871
H       10.416303    4.147646    2.012928
C        9.526299    4.653447    0.130299
H       10.448121    5.048931   -0.284789
C        8.360911    4.659584   -0.626053
H        8.379995    5.066451   -1.633775
C        7.167249    4.147316   -0.118263
C        8.331228    3.092806    3.399306
H        7.292288    2.884042    3.672654
C        9.104797    1.771099    3.498710
H       10.143269    1.897907    3.172718
H        8.641783    0.994605    2.881519
H        9.115775    1.408786    4.532111
C        8.873754    4.123589    4.398136
H        9.938740    4.320817    4.235960
H        8.759779    3.755916    5.422791
H        8.343680    5.077586    4.315478
C        5.906680    4.174166   -0.972977
H        5.096704    3.724107   -0.391644
C        5.491940    5.612721   -1.313196
H        5.359645    6.218521   -0.412075
H        4.546601    5.617031   -1.865492
H        6.245488    6.105945   -1.936788
C        6.061599    3.345494   -2.254451
H        6.866240    3.733628   -2.888263
H        5.134724    3.376970   -2.837602
H        6.284333    2.300186   -2.026503
C        3.325513   -0.265395    0.991708
C        3.113297   -1.366498    1.841654
C        2.680369   -2.568216    1.276772
H        2.520628   -3.430023    1.918901
C        2.461433   -2.684297   -0.087428
H        2.127568   -3.627486   -0.508519
C        2.675947   -1.588844   -0.916546
H        2.507198   -1.692934   -1.983049
C        3.114445   -0.369375   -0.402096
C        3.365510   -1.292267    3.339971
H        3.606032   -0.255627    3.591533
C        2.120097   -1.692002    4.143288
H        1.883656   -2.753411    4.013250
H        1.241419   -1.117609    3.834257
H        2.285327   -1.521102    5.211817
C        4.576874   -2.143861    3.743679
H        4.427961   -3.195097    3.472439
H        4.734697   -2.094297    4.826366
H        5.483692   -1.781814    3.249613
C        3.352597    0.829738   -1.311511
H        4.214643    1.375907   -0.911416
C        2.163697    1.801435   -1.287356
H        1.249409    1.301364   -1.625172
H        2.354172    2.650455   -1.952765
H        1.986716    2.198375   -0.285348
C        3.684526    0.443869   -2.755692
H        4.483773   -0.302041   -2.806106
H        4.012809    1.327695   -3.309735
H        2.811161    0.039607   -3.279021
H        6.849840   -0.380787    2.065469
C        6.599789   -2.183470    0.465707
C        7.309058   -0.841890    0.433502
C        8.782301   -0.939726    0.776709
C        9.456418   -1.864126   -0.252964
C        8.772539   -3.235160   -0.295853
C        7.269223   -3.108136   -0.565586
H        9.244383    0.052608    0.766390
H        6.688023   -2.626768    1.462622
H        5.533089   -2.066789    0.248319
H        9.405051   -1.396937   -1.243578
H       10.516869   -1.974591   -0.002330
H        9.242068   -3.867230   -1.057392
H        8.920883   -3.739242    0.669091
H        7.108539   -2.703250   -1.571931
H        6.790383   -4.092534   -0.533424
H        8.904696   -1.354850    1.782819
C        6.897069    0.107051   -0.515939
H        7.623167    0.829191   -0.885968
H        6.063020   -0.138176   -1.169962
84
ts5a.log
Zn        5.719909    0.730969    1.510310
N        5.968471    2.700385    1.477527
C        5.306672    4.988886    2.071788
H        6.160448    5.310408    1.473432
H        5.536391    5.195171    3.122752
H        4.431591    5.582356    1.799862
N        3.766723    0.763003    1.600279
C        5.021618    3.511370    1.903577
C        3.715767    3.089639    2.244170
H        3.062552    3.867349    2.621265
C        3.117286    1.840111    2.026720
C        1.629947    1.726836    2.277266
H        1.219313    2.660316    2.662871
H        1.432011    0.925563    2.996379
H        1.099939    1.462359    1.358613
C        7.268618    3.139752    1.109289
C        8.243410    3.371754    2.096550
C        9.543366    3.672354    1.684183
H       10.311058    3.849258    2.432762
C        9.872144    3.747620    0.339038
H       10.888233    3.983486    0.038269
C        8.896078    3.520013   -0.624501
H        9.164665    3.580349   -1.673915
C        7.586230    3.206694   -0.264255
C        7.922882    3.308725    3.583159
H        6.847047    3.149734    3.692681
C        8.615429    2.121547    4.264558
H        9.701470    2.158696    4.123597
H        8.238437    1.178111    3.859518
H        8.415158    2.128104    5.341147
C        8.277112    4.626373    4.287169
H        9.359446    4.792879    4.303538
H        7.931069    4.609083    5.325636
H        7.818554    5.483729    3.785480
C        6.510996    2.963900   -1.315170
H        5.840966    2.193421   -0.919234
C        5.658931    4.220068   -1.547737
H        5.157518    4.542055   -0.631982
H        4.886388    4.021558   -2.298703
H        6.279674    5.048340   -1.906858
C        7.066027    2.449372   -2.646177
H        7.621757    3.225397   -3.183859
H        6.243960    2.132916   -3.294433
H        7.733413    1.593529   -2.504226
C        3.060680   -0.357168    1.078722
C        2.856709   -1.495133    1.877306
C        2.233597   -2.606597    1.307894
H        2.073428   -3.495611    1.911893
C        1.819079   -2.596171   -0.017107
H        1.333198   -3.468299   -0.443573
C        2.034773   -1.466732   -0.796804
H        1.716068   -1.465835   -1.835991
C        2.661231   -0.335945   -0.273177
C        3.338572   -1.537690    3.317517
H        3.669032   -0.529306    3.583384
C        2.226258   -1.936731    4.294271
H        1.888120   -2.964576    4.124426
H        1.355909   -1.280258    4.196698
H        2.586347   -1.875228    5.326194
C        4.552670   -2.467537    3.447407
H        4.282407   -3.500798    3.201823
H        4.945112   -2.451771    4.469705
H        5.353806   -2.155917    2.771062
C        2.906521    0.875514   -1.163278
H        3.424101    1.632547   -0.567739
C        1.591944    1.492270   -1.660466
H        1.038143    0.790363   -2.293468
H        1.792793    2.390388   -2.253695
H        0.939633    1.776913   -0.829982
C        3.818275    0.531491   -2.347988
H        4.781437    0.145665   -2.004913
H        4.004430    1.426677   -2.951595
H        3.362733   -0.221079   -3.000682
H        6.721729   -0.011293    2.604997
C        6.596880   -0.494123   -0.031576
C        7.333474   -0.696697    1.137288
C        8.777848   -0.600064    1.452883
C        7.979932   -1.850781    1.813050
H        5.857052   -1.229623   -0.336948
H        9.107629    0.033868    2.266147
H        9.447586   -0.634102    0.599082
H        7.790017   -2.029813    2.864637
H        8.107088   -2.741342    1.204468
H        6.992218    0.180260   -0.784778
87
ts5b.log
Zn        5.663557    0.954997    0.763718
N        5.917035    2.855924    1.190358
C        5.199230    5.009850    2.121566
H        6.138705    5.405416    1.733621
H        5.262600    5.003875    3.214763
H        4.382899    5.679375    1.841726
N        3.733329    0.839131    1.116587
C        4.921903    3.603923    1.631844
C        3.586677    3.166540    1.741599
H        2.886836    3.910876    2.104690
C        3.050453    1.874480    1.570259
C        1.611348    1.692649    2.005225
H        1.015975    2.566089    1.730201
H        1.574954    1.596954    3.095476
H        1.159366    0.798133    1.574822
C        7.276116    3.273401    1.203702
C        8.038618    3.143684    2.380033
C        9.397497    3.460290    2.326904
H       10.000564    3.366881    3.226200
C        9.991498    3.886677    1.147608
H       11.049290    4.130009    1.126663
C        9.228904    3.994081   -0.009293
H        9.703635    4.318913   -0.929669
C        7.869501    3.682497   -0.008383
C        7.430568    2.657535    3.687474
H        6.363148    2.487216    3.521151
C        8.037073    1.316451    4.122224
H        9.114297    1.405750    4.301477
H        7.872037    0.555762    3.354027
H        7.569723    0.968705    5.049737
C        7.574611    3.706988    4.798355
H        8.625534    3.858712    5.067497
H        7.045256    3.384594    5.700793
H        7.170430    4.675593    4.489864
C        7.032951    3.801599   -1.273560
H        6.219805    3.073508   -1.188746
C        6.391959    5.192754   -1.384472
H        5.730482    5.398307   -0.539490
H        5.798283    5.269931   -2.301346
H        7.162511    5.971376   -1.410314
C        7.815442    3.475992   -2.549974
H        8.542691    4.257973   -2.794630
H        7.128389    3.398241   -3.398109
H        8.357389    2.529331   -2.462138
C        3.211109   -0.482176    1.064944
C        3.237363   -1.293750    2.214982
C        2.819927   -2.621136    2.098599
H        2.832767   -3.261175    2.976833
C        2.394400   -3.137863    0.883127
H        2.072183   -4.172182    0.813046
C        2.388709   -2.328260   -0.246529
H        2.063365   -2.742677   -1.195426
C        2.802680   -0.998127   -0.182258
C        3.718158   -0.772216    3.561202
H        3.977618    0.283504    3.441828
C        2.618009   -0.871362    4.627052
H        2.373539   -1.915740    4.849296
H        1.697066   -0.379881    4.299901
H        2.945716   -0.402466    5.560490
C        4.989744   -1.498092    4.020954
H        4.809667   -2.570316    4.156556
H        5.336877   -1.092036    4.977107
H        5.789948   -1.367751    3.287080
C        2.793731   -0.109323   -1.416909
H        3.582247    0.637487   -1.278492
C        1.463685    0.647958   -1.543763
H        0.626061   -0.054212   -1.621336
H        1.464554    1.278114   -2.439283
H        1.286084    1.293785   -0.680555
C        3.095853   -0.869241   -2.712455
H        3.992871   -1.489074   -2.618599
H        3.254896   -0.160797   -3.531122
H        2.266185   -1.521424   -3.006676
H        6.576766   -0.075449    1.692821
C        6.529137    0.075308   -0.949613
C        7.113416   -0.607900    0.138233
C        8.562588   -0.604073    0.626585
C        8.266501   -1.923575    1.386590
C        6.954430   -2.065949    0.571316
H        5.767553   -0.442019   -1.525866
H        8.916654    0.262110    1.187970
H        9.220756   -0.764382   -0.235284
H        8.077022   -1.755080    2.449049
H        8.999218   -2.725443    1.278831
H        6.038087   -2.354394    1.089004
H        7.084137   -2.706701   -0.308629
H        7.135528    0.806188   -1.476746
90
ts5c.log
Zn        6.071030    1.034760    1.512264
N        6.258357    2.991088    1.726540
C        5.463332    5.306244    1.593304
H        6.373344    5.584970    2.127186
H        4.614611    5.839499    2.025306
H        5.574508    5.637052    0.554848
N        4.103832    0.982665    1.572072
C        5.228981    3.810349    1.617088
C        3.891160    3.386051    1.485126
H        3.159959    4.180505    1.394949
C        3.368276    2.079825    1.492850
C        1.864613    1.950122    1.366973
H        1.603087    1.760473    0.320021
H        1.363399    2.866538    1.681532
H        1.480940    1.111883    1.951689
C        7.595849    3.436363    1.904295
C        8.158314    3.357013    3.196694
C        9.508886    3.666635    3.350322
H        9.962939    3.613109    4.334473
C       10.290729    4.034235    2.260872
H       11.342515    4.264562    2.399500
C        9.722760    4.104799    0.997253
H       10.339561    4.388476    0.148745
C        8.372494    3.810851    0.793046
C        7.294293    2.968352    4.388360
H        6.544525    2.259127    4.023112
C        8.073387    2.275609    5.510411
H        8.727947    2.973158    6.044708
H        8.691674    1.456372    5.131227
H        7.375381    1.861561    6.244477
C        6.538144    4.184046    4.944624
H        7.240089    4.960511    5.268541
H        5.929358    3.893138    5.807160
H        5.869944    4.618792    4.197762
C        7.789203    3.881508   -0.610103
H        6.712356    3.707647   -0.537078
C        8.000433    5.264721   -1.240357
H        7.627307    6.061659   -0.589849
H        7.477453    5.330176   -2.199839
H        9.061028    5.461499   -1.429865
C        8.357371    2.773709   -1.506816
H        9.449282    2.839089   -1.575317
H        7.949714    2.853286   -2.520150
H        8.089779    1.790312   -1.109831
C        3.532352   -0.313760    1.691464
C        3.468046   -0.899574    2.974237
C        2.997162   -2.207843    3.079600
H        2.934310   -2.677860    4.055836
C        2.616768   -2.928171    1.953024
H        2.259284   -3.948174    2.055120
C        2.699736   -2.341625    0.698420
H        2.409658   -2.913146   -0.178938
C        3.152783   -1.029887    0.542689
C        3.885245   -0.109316    4.207487
H        4.674009    0.581261    3.893076
C        2.725234    0.739321    4.748884
H        1.870988    0.105201    5.011166
H        2.390272    1.478536    4.017643
H        3.036623    1.280526    5.648585
C        4.463728   -0.983350    5.324662
H        3.692696   -1.592094    5.809835
H        4.907291   -0.348596    6.098048
H        5.241668   -1.655900    4.951804
C        3.254136   -0.419570   -0.846926
H        3.462280    0.647466   -0.730762
C        1.945286   -0.556439   -1.634800
H        1.727631   -1.601513   -1.879227
H        2.011547   -0.006716   -2.579060
H        1.095011   -0.164688   -1.067796
C        4.434304   -1.018930   -1.622480
H        5.374212   -0.803947   -1.106432
H        4.494964   -0.588733   -2.627831
H        4.331222   -2.105277   -1.722494
H        6.911483    0.401041    0.194152
C        7.471041   -1.801975    0.631116
C        7.708743   -0.515751    1.397587
C        9.091655   -0.021736    0.994650
C        9.418082   -0.701372   -0.357385
C        8.215860   -1.618786   -0.694845
H        7.944710   -2.593041    1.230014
H        6.412910   -2.056189    0.531567
H        9.156428    1.068147    0.968852
H        9.778680   -0.360137    1.780185
H        9.589018    0.032664   -1.148366
H       10.336820   -1.288324   -0.267865
H        7.562342   -1.130838   -1.423377
H        8.529207   -2.573482   -1.125331
C        7.179597   -0.283092    2.696687
H        7.803397    0.256895    3.402737
H        6.519728   -1.041443    3.110334
93
ts5d.log
Zn        5.800544    0.958259    1.159863
N        6.052824    2.871790    1.545427
C        5.454925    4.997999    2.600578
H        5.950145    4.960087    3.577204
H        4.551710    5.601520    2.701451
H        6.140847    5.490308    1.908539
N        3.852740    0.917358    1.467137
C        5.123963    3.589538    2.154238
C        3.829201    3.120867    2.448226
H        3.188945    3.818920    2.974291
C        3.224758    1.899834    2.087952
C        1.772197    1.724899    2.478034
H        1.258725    2.687026    2.516674
H        1.719183    1.273389    3.474876
H        1.243905    1.062460    1.790021
C        7.300595    3.410636    1.129069
C        8.390528    3.447238    2.015648
C        9.629657    3.866896    1.526305
H       10.485011    3.894052    2.195914
C        9.787788    4.244855    0.200944
H       10.758395    4.569421   -0.161246
C        8.699969    4.203672   -0.664319
H        8.834992    4.496024   -1.700746
C        7.445785    3.781836   -0.225768
C        8.252444    3.023711    3.469732
H        7.190915    2.854664    3.670084
C        8.972101    1.694054    3.729812
H       10.038428    1.767421    3.488226
H        8.533180    0.897163    3.123632
H        8.881819    1.408025    4.783066
C        8.742977    4.114992    4.430257
H        9.824518    4.266817    4.348286
H        8.528653    3.834307    5.466414
H        8.257844    5.074580    4.226294
C        6.252791    3.733536   -1.170842
H        5.613085    2.912432   -0.833313
C        5.420108    5.021472   -1.091061
H        5.012246    5.177083   -0.089727
H        4.577187    4.973592   -1.788657
H        6.029805    5.893675   -1.352050
C        6.635065    3.443643   -2.625342
H        7.143061    4.294167   -3.093365
H        5.732247    3.244936   -3.211344
H        7.289606    2.571056   -2.707280
C        3.204330   -0.262439    1.011675
C        3.024476   -1.353552    1.879445
C        2.512086   -2.541695    1.353410
H        2.373964   -3.397588    2.008572
C        2.182898   -2.649608    0.010268
H        1.787033   -3.581724   -0.380925
C        2.362505   -1.560130   -0.835266
H        2.104161   -1.655662   -1.884926
C        2.877873   -0.355577   -0.359255
C        3.387608   -1.273367    3.354057
H        3.675570   -0.241588    3.572903
C        2.193441   -1.628796    4.249961
H        1.913801   -2.682639    4.146144
H        1.313857   -1.027294    4.000839
H        2.441756   -1.456635    5.302164
C        4.601933   -2.152790    3.678412
H        4.412160   -3.201363    3.423101
H        4.837612   -2.101832    4.746664
H        5.478663   -1.812727    3.120987
C        3.070051    0.842279   -1.279299
H        3.943047    1.389954   -0.911028
C        1.870257    1.798460   -1.209688
H        0.949111    1.285562   -1.507918
H        2.020971    2.648538   -1.883519
H        1.728638    2.195357   -0.201946
C        3.352588    0.459767   -2.735102
H        4.154820   -0.279893   -2.813779
H        3.655842    1.348099   -3.297857
H        2.465056    0.050919   -3.230705
H        6.740487   -0.184541    1.959072
C        6.718176   -2.071685    0.522071
C        7.179800   -0.630792    0.391305
C        8.670485   -0.462055    0.625113
C        9.415235   -1.292309   -0.434040
C        8.976772   -2.760862   -0.390764
C        7.457585   -2.905599   -0.537860
H        8.950922    0.594920    0.569124
H        6.962647   -2.454020    1.519036
H        5.632783   -2.142334    0.395886
H        9.212226   -0.876023   -1.427711
H       10.494110   -1.211260   -0.265145
H        9.488058   -3.330578   -1.174072
H        9.285174   -3.196929    0.569494
H        7.150722   -2.574692   -1.537014
H        7.163367   -3.955964   -0.442103
H        8.936110   -0.824816    1.624253
C        6.571849    0.168742   -0.620417
H        7.188588    0.912172   -1.118580
H        5.772894   -0.276777   -1.206463
84
ts6a.log
N       -1.775215   -1.181987   -0.857856
N        1.179893   -1.342169   -0.788721
C        0.954225   -2.053841   -1.886096
C        2.446281   -1.403972   -0.136838
C       -3.056138   -1.105550   -0.241424
C        3.504575   -0.556477   -0.514626
C       -1.582470   -1.918613   -1.940228
C       -3.492663   -2.154033    0.592715
C       -0.035416    2.011903    0.279698
C       -3.822919    0.068736   -0.387955
C        2.585550   -2.285509    0.959765
C       -3.352030    1.198889   -1.290500
H       -2.261123    1.137581   -1.353889
C        3.359462    0.480064   -1.617613
H        2.350848    0.386923   -2.032731
C       -0.394446    1.440304    2.788716
H        0.137844    1.615897    3.722519
H       -1.348638    1.967671    2.770832
C       -0.313693   -2.224227   -2.472973
H       -0.328002   -2.802270   -3.389733
C       -2.755724   -2.563178   -2.650230
H       -2.814477   -3.620085   -2.371176
H       -2.610017   -2.518350   -3.732105
H       -3.706432   -2.094062   -2.394986
C        3.817947   -2.350152    1.608771
H        3.950184   -3.030142    2.443586
C       -0.458915   -0.016682    2.312434
H        0.096769   -0.726032    2.923234
H       -1.502482   -0.314741    2.139386
C       -2.659345   -3.408071    0.816808
H       -1.765120   -3.342478    0.190072
C        4.717424   -0.652912    0.171873
H        5.544127   -0.009357   -0.116851
C       -5.043884    0.154651    0.281572
H       -5.653159    1.046105    0.170004
C        1.416236   -3.146084    1.423765
H        0.501501   -2.567762    1.251526
C        2.107137   -2.749728   -2.579780
H        2.658052   -2.025303   -3.187124
H        1.750522   -3.543544   -3.237032
H        2.811027   -3.171672   -1.859258
C        4.884019   -1.550176    1.214625
H        5.835931   -1.617370    1.732097
C       -4.718718   -2.019379    1.246051
H       -5.068306   -2.820301    1.892059
C       -5.495252   -0.880010    1.091154
H       -6.447434   -0.794105    1.605274
C        4.369383    0.267618   -2.754535
H        5.394088    0.437552   -2.406887
H        4.177613    0.969089   -3.572734
H        4.325523   -0.747872   -3.156602
C       -2.187812   -3.504426    2.273575
H       -1.588841   -2.634424    2.558107
H       -1.577177   -4.402543    2.416200
H       -3.037467   -3.565805    2.962003
C        3.507359    1.899933   -1.050371
H        2.833845    2.067825   -0.206172
H        3.286772    2.648597   -1.818261
H        4.529097    2.075484   -0.696540
C       -3.693348    2.588344   -0.743094
H       -4.766417    2.800964   -0.799577
H       -3.179798    3.356423   -1.329585
H       -3.383124    2.692642    0.301110
C        1.285638   -4.438527    0.604904
H        1.093147   -4.232392   -0.450546
H        0.452215   -5.042289    0.981173
H        2.200080   -5.037434    0.678976
C       -3.419869   -4.679407    0.415506
H       -4.273896   -4.858268    1.077630
H       -2.762968   -5.552958    0.479372
H       -3.803772   -4.612475   -0.606264
C        1.472110   -3.471504    2.919578
H        2.269206   -4.185918    3.152292
H        0.530271   -3.925621    3.238371
H        1.636860   -2.572238    3.520914
C       -3.899066    1.027404   -2.714827
H       -3.563550    0.086758   -3.159470
H       -3.558958    1.844869   -3.359020
H       -4.994781    1.029168   -2.710612
H        0.744904    2.318610   -0.411110
H       -0.946723    2.606116    0.246038
Mg       -0.257521   -0.184072    0.064711
C        0.392264    1.550988    1.556754
H        1.447409    1.299924    1.679813
87
ts6b.log
N       -1.708743   -1.086297   -0.793867
N        1.240079   -1.338782   -0.742330
C        0.983470   -2.037806   -1.844415
C        2.512005   -1.470401   -0.110624
C       -2.971149   -0.984006   -0.140990
C        3.586112   -0.631214   -0.460354
C       -1.548925   -1.844443   -1.865433
C       -3.373546   -1.996648    0.753092
C        0.056213    2.121107    0.014370
C       -3.752560    0.175922   -0.317259
C        2.649814   -2.426334    0.920850
C       -3.342365    1.254061   -1.307861
H       -2.264759    1.159034   -1.470873
C        3.438116    0.491589   -1.475131
H        2.415685    0.456393   -1.865155
C       -0.292887   -2.173463   -2.418136
H       -0.334219   -2.750060   -3.335036
C       -2.739492   -2.470561   -2.563884
H       -2.694241   -3.559243   -2.467312
H       -2.698975   -2.238671   -3.632044
H       -3.691694   -2.125446   -2.160989
C        3.898913   -2.578799    1.522162
H        4.031054   -3.317741    2.305406
C       -0.236891   -0.000085    2.277143
H        0.463765   -0.814647    2.497094
H       -1.224903   -0.427763    2.023003
C       -2.550626   -3.258992    0.968785
H       -1.636476   -3.176482    0.373363
C        4.814829   -0.815867    0.177549
H        5.654370   -0.180185   -0.090865
C       -4.944986    0.291629    0.397769
H       -5.564037    1.173477    0.264267
C        1.461719   -3.265870    1.377701
H        0.561475   -2.662405    1.216478
C        2.115485   -2.756341   -2.549457
H        2.768187   -2.026203   -3.036326
H        1.738136   -3.442488   -3.308102
H        2.733260   -3.313636   -1.841447
C        4.981269   -1.792027    1.147237
H        5.945863   -1.928794    1.626073
C       -4.574157   -1.834773    1.446344
H       -4.900086   -2.610686    2.133826
C       -5.358314   -0.703179    1.274305
H       -6.289397   -0.595402    1.821807
C        4.405510    0.349482   -2.658399
H        5.446258    0.445508   -2.330893
H        4.218608    1.132492   -3.400126
H        4.306722   -0.619542   -3.154754
C       -2.128689   -3.423981    2.433895
H       -1.517460   -2.582162    2.772627
H       -1.544331   -4.342347    2.553593
H       -2.997699   -3.498489    3.095993
C        3.639019    1.855660   -0.797825
H        2.992267    1.966483    0.076568
H        3.417261    2.671121   -1.494098
H        4.673997    1.975987   -0.459911
C       -3.605902    2.673507   -0.794100
H       -4.676065    2.903466   -0.756619
H       -3.140756    3.405736   -1.461552
H       -3.195272    2.819108    0.209544
C        1.286858   -4.544168    0.545246
H        1.071601   -4.319924   -0.502177
H        0.450197   -5.135504    0.934080
H        2.189768   -5.163271    0.588696
C       -3.310318   -4.504378    0.489378
H       -4.197038   -4.685931    1.106586
H       -2.671320   -5.391237    0.553276
H       -3.645118   -4.396321   -0.545622
C        1.526701   -3.610494    2.869575
H        2.314977   -4.339615    3.085258
H        0.582026   -4.053859    3.193590
H        1.710976   -2.721048    3.479742
C       -4.028683    1.035592   -2.664167
H       -3.774236    0.060139   -3.086782
H       -3.721976    1.805486   -3.379760
H       -5.118148    1.083288   -2.557567
H        0.918321    2.394235   -0.589868
H       -0.873506    2.624197   -0.242599
C        0.270460    1.824870    1.389269
H        1.311467    1.746399    1.711364
Mg       -0.140167   -0.051852    0.006670
C       -0.653462    2.234725    2.518485
C       -0.415345    1.016874    3.403854
H        0.521289    1.134910    3.959959
H       -1.205844    0.791107    4.125937
H       -0.425429    3.227522    2.925549
H       -1.688592    2.245114    2.155375
90
ts6c.log
N       -1.660528   -1.003478   -0.752093
N        1.275929   -1.344778   -0.772864
C        0.975976   -2.054271   -1.852513
C        2.546422   -1.472109   -0.139158
C       -2.894238   -0.805948   -0.068637
C        3.578117   -0.555133   -0.415681
C       -1.551426   -1.796215   -1.805790
C       -3.342396   -1.764042    0.863616
C        0.184718    2.114660    0.099743
C       -3.587806    0.412348   -0.240098
C        2.720683   -2.479450    0.834430
C       -3.170557    1.401835   -1.318519
H       -2.097319    1.272763   -1.486322
C        3.398189    0.568819   -1.422791
H        2.335610    0.612217   -1.682150
C       -0.322603   -2.174498   -2.382205
H       -0.401289   -2.773652   -3.283315
C       -2.779446   -2.404636   -2.453649
H       -3.708267   -2.031478   -2.021189
H       -2.754533   -3.492340   -2.340840
H       -2.774471   -2.190399   -3.526251
C        3.960578   -2.590777    1.463283
H        4.117433   -3.373103    2.199751
C        0.008508   -0.201491    2.303599
H        0.993132   -0.208417    2.782714
H       -0.116750   -1.223216    1.893481
C       -2.654237   -3.110734    1.039931
H       -1.757486   -3.118837    0.413011
C        4.800191   -0.703704    0.243041
H        5.610405   -0.013996    0.023364
C       -4.709084    0.659604    0.551901
H       -5.251433    1.592291    0.433841
C        1.598566   -3.447327    1.183852
H        0.663660   -3.008978    0.818902
C        2.055587   -2.801784   -2.612749
H        2.275588   -2.258909   -3.538053
H        1.709884   -3.798672   -2.895569
H        2.980131   -2.893750   -2.042560
C        4.999972   -1.718430    1.167552
H        5.959283   -1.824018    1.664567
C       -4.475672   -1.473441    1.625850
H       -4.832696   -2.203851    2.346747
C       -5.150572   -0.269912    1.485202
H       -6.023990   -0.058746    2.094131
C        4.184094    0.292619   -2.712088
H        5.259890    0.250363   -2.508560
H        4.010731    1.084213   -3.448419
H        3.893278   -0.661078   -3.159595
C       -2.205992   -3.360111    2.485260
H       -1.491319   -2.606369    2.823384
H       -1.727665   -4.342006    2.563542
H       -3.055370   -3.352580    3.176329
C        3.792819    1.930604   -0.835851
H        3.300679    2.108750    0.124858
H        3.511299    2.737152   -1.520653
H        4.873558    2.001029   -0.673147
C       -3.411817    2.867017   -0.940828
H       -4.478994    3.113254   -0.926205
H       -2.940561    3.522894   -1.679445
H       -2.996360    3.110923    0.040892
C        1.780088   -4.792075    0.466206
H        1.819812   -4.664687   -0.618536
H        0.949404   -5.466877    0.698831
H        2.710766   -5.276729    0.781778
C       -3.570175   -4.252056    0.570916
H       -4.446746   -4.340087    1.222138
H       -3.037146   -5.208081    0.597218
H       -3.931344   -4.087289   -0.447280
C        1.455381   -3.657739    2.695416
H        2.326774   -4.165246    3.121942
H        0.582696   -4.282468    2.906153
H        1.325056   -2.704767    3.216265
C       -3.877688    1.081316   -2.644477
H       -3.637969    0.074843   -2.993878
H       -3.574914    1.790156   -3.422206
H       -4.964810    1.148228   -2.525643
H        1.135274    2.385827   -0.351726
H       -0.690985    2.591465   -0.335161
C        0.160382    1.876664    1.500215
H        1.115852    1.913255    2.020437
Mg       -0.049997   -0.046225    0.064738
C       -1.015063    2.318678    2.335416
H       -0.902526    3.397615    2.501466
H       -1.939010    2.174036    1.760631
C       -1.102638    1.555189    3.647747
C       -1.113763    0.070240    3.291405
H       -1.989248    1.847062    4.219635
H       -0.224554    1.786579    4.265801
H       -2.079332   -0.172387    2.827209
H       -1.041168   -0.544155    4.199600
93
ts6d.log
N       -1.708982   -0.985750   -0.809480
N        1.227587   -1.316804   -0.708946
C        0.972767   -2.028866   -1.797863
C        2.476824   -1.431705   -0.031205
C       -2.967218   -0.799326   -0.168957
C        3.505815   -0.501594   -0.274334
C       -1.554353   -1.775644   -1.859885
C       -3.431273   -1.757100    0.756775
C        0.091733    2.125672    0.141252
C       -3.671739    0.407287   -0.372155
C        2.630713   -2.435327    0.949100
C       -3.227597    1.398533   -1.437949
H       -2.149066    1.272810   -1.572356
C        3.346531    0.614605   -1.293880
H        2.286051    0.669256   -1.559223
C       -0.302051   -2.149551   -2.383823
H       -0.340272   -2.750434   -3.286584
C       -2.753007   -2.384202   -2.560471
H       -3.699666   -2.025795   -2.154937
H       -2.722360   -3.473370   -2.465628
H       -2.712526   -2.151181   -3.628486
C        3.849459   -2.528761    1.621093
H        3.990501   -3.308078    2.364065
C       -0.123978   -0.221446    2.309441
H        0.927521   -0.244770    2.627703
H       -0.297935   -1.217384    1.846973
C       -2.750637   -3.107610    0.935581
H       -1.832764   -3.106284    0.340004
C        4.706110   -0.633139    0.426407
H        5.514625    0.066255    0.233428
C       -4.819774    0.646155    0.383719
H       -5.370926    1.570155    0.240620
C        1.513075   -3.420148    1.263611
H        0.587918   -3.011855    0.843776
C        2.076916   -2.792299   -2.505983
H        2.276491   -2.314148   -3.470511
H        1.760754   -3.817403   -2.713973
H        3.004145   -2.816437   -1.933607
C        4.886700   -1.643300    1.360102
H        5.829333   -1.735016    1.890624
C       -4.584906   -1.471079    1.489209
H       -4.953594   -2.199935    2.205811
C       -5.271468   -0.277768    1.317461
H       -6.163108   -0.071687    1.901240
C        4.133319    0.312094   -2.576857
H        5.206381    0.245725   -2.365341
H        3.983005    1.103309   -3.318687
H        3.822425   -0.636523   -3.021248
C       -2.352949   -3.390535    2.388588
H       -1.647075   -2.648271    2.765687
H       -1.880872   -4.376013    2.460733
H       -3.224161   -3.394462    3.051972
C        3.757071    1.979002   -0.724424
H        3.276158    2.171322    0.239262
H        3.474788    2.779829   -1.415489
H        4.839820    2.044508   -0.573503
C       -3.486534    2.861533   -1.064175
H       -4.554309    3.104458   -1.089771
H       -2.989331    3.522420   -1.781044
H       -3.110561    3.097435   -0.065640
C        1.762440   -4.775782    0.588178
H        1.864942   -4.669968   -0.494766
H        0.932946   -5.462830    0.786574
H        2.682010   -5.234573    0.968350
C       -3.653936   -4.235751    0.412054
H       -4.552090   -4.332729    1.031885
H       -3.125248   -5.194242    0.436843
H       -3.980351   -4.049248   -0.613974
C        1.299525   -3.599946    2.771139
H        2.160918   -4.075480    3.251512
H        0.432215   -4.240977    2.953817
H        1.122118   -2.638359    3.261249
C       -3.892010    1.077534   -2.785511
H       -3.638051    0.072778   -3.129375
H       -3.568565    1.789410   -3.552067
H       -4.982479    1.140240   -2.699758
H        1.097654    2.374170   -0.185459
H       -0.715032    2.575243   -0.434038
C       -0.129150    1.921300    1.524593
H        0.729478    2.012961    2.184845
Mg       -0.142047   -0.035718    0.092676
C       -1.462089    2.310043    2.129802
H       -1.706802    3.309250    1.747486
H       -2.244563    1.644778    1.747380
C       -1.045512   -0.158984    3.523325
H       -2.094821   -0.242871    3.203893
H       -0.868087   -1.019965    4.185523
C       -1.494910    2.348024    3.660732
C       -0.856695    1.124517    4.331803
H        0.220130    1.289317    4.469446
H       -1.274577    1.009389    5.337953
H       -0.996786    3.259251    4.013518
H       -2.543327    2.431455    3.969612
84
ts7a.log
N       -1.768392   -1.140548   -0.865714
N        1.185566   -1.352473   -0.754583
C        0.966087   -2.053287   -1.852440
C        2.431484   -1.384844   -0.069490
C       -3.041715   -1.076468   -0.236698
C        3.462499   -0.494038   -0.420881
C       -1.564108   -1.868099   -1.952590
C       -3.456770   -2.132405    0.598504
C        0.044150    1.861678    0.110035
C       -3.826046    0.085357   -0.378592
C        2.575184   -2.263394    1.026936
C       -3.378587    1.223300   -1.281755
H       -2.300411    1.118901   -1.429305
C        3.300645    0.521832   -1.540484
H        2.258152    0.485740   -1.871209
C       -0.383317    1.354624    2.637922
H        0.143142    1.529116    3.575075
H       -1.311785    1.923431    2.585862
C       -0.294954   -2.181533   -2.470347
H       -0.300208   -2.754718   -3.391284
C       -2.738029   -2.474832   -2.694176
H       -2.775745   -3.552778   -2.510195
H       -2.605574   -2.332263   -3.769753
H       -3.692080   -2.043111   -2.391074
C        3.794773   -2.284154    1.702755
H        3.932982   -2.960717    2.539441
C       -0.511191   -0.104348    2.193270
H        0.062170   -0.817236    2.780327
H       -1.556070   -0.387482    2.036958
C       -2.610130   -3.380715    0.802414
H       -1.698278   -3.275014    0.207489
C        4.665289   -0.552851    0.287013
H        5.476857    0.115767    0.013169
C       -5.044555    0.152486    0.297098
H       -5.668465    1.034313    0.186053
C        1.425258   -3.163802    1.459829
H        0.498613   -2.616335    1.256642
C        2.095474   -2.801196   -2.534610
H        2.316678   -2.317527   -3.491371
H        1.792316   -3.828118   -2.752693
H        3.006485   -2.820761   -1.936772
C        4.840489   -1.447100    1.331498
H        5.783747   -1.483781    1.867621
C       -4.681661   -2.017018    1.258235
H       -5.017241   -2.825515    1.902323
C       -5.475887   -0.889074    1.108819
H       -6.427169   -0.818674    1.627065
C        4.196063    0.187666   -2.741993
H        5.254631    0.240764   -2.464218
H        4.027551    0.898742   -3.557278
H        4.003596   -0.818705   -3.120936
C       -2.182649   -3.536811    2.267099
H       -1.605941   -2.672925    2.608846
H       -1.561951   -4.431535    2.385317
H       -3.050181   -3.645102    2.926829
C        3.588976    1.948328   -1.050935
H        3.013984    2.189940   -0.152767
H        3.331983    2.676884   -1.826693
H        4.649432    2.082330   -0.811958
C       -3.622970    2.602988   -0.661159
H       -4.689306    2.848403   -0.609370
H       -3.140299    3.377023   -1.266209
H       -3.215817    2.659549    0.353093
C        1.369507   -4.462913    0.643836
H        1.223270   -4.264831   -0.420100
H        0.536044   -5.088151    0.983090
H        2.295902   -5.035708    0.762238
C       -3.341539   -4.642548    0.323566
H       -4.219055   -4.850838    0.945414
H       -2.679803   -5.513055    0.379667
H       -3.686580   -4.539408   -0.708713
C        1.451300   -3.483309    2.957903
H        2.270049   -4.163573    3.216451
H        0.520324   -3.975151    3.251550
H        1.561938   -2.577260    3.561802
C       -4.045250    1.120493   -2.660839
H       -3.799091    0.174558   -3.151306
H       -3.711564    1.935107   -3.312028
H       -5.135783    1.180587   -2.571135
H        0.861652    2.151203   -0.541388
H       -0.832139    2.504391    0.064454
Zn       -0.257803   -0.202275   -0.002514
C        0.425026    1.386360    1.415266
H        1.467058    1.096982    1.558417
87
ts7b.log
N       -1.667907   -1.023006   -0.767034
N        1.270667   -1.347740   -0.730660
C        0.991234   -2.042012   -1.828040
C        2.541763   -1.491817   -0.102480
C       -2.907784   -0.881533   -0.080121
C        3.614298   -0.653530   -0.455207
C       -1.533683   -1.783818   -1.837136
C       -3.265759   -1.843051    0.889178
C        0.041693    1.992811   -0.094903
C       -3.710276    0.256038   -0.298181
C        2.684762   -2.461175    0.914410
C       -3.368870    1.275218   -1.373707
H       -2.319579    1.127580   -1.643865
C        3.449920    0.489551   -1.443733
H        2.425089    0.456547   -1.825602
C       -0.289391   -2.147190   -2.395990
H       -0.349390   -2.720691   -3.313550
C       -2.747537   -2.338369   -2.555186
H       -2.644627   -3.416287   -2.701937
H       -2.808641   -1.881215   -3.548146
H       -3.677107   -2.137817   -2.022250
C        3.941194   -2.630264    1.495814
H        4.077805   -3.379908    2.268234
C       -0.126453   -0.197249    2.200528
H        0.797746   -0.706446    2.482284
H       -0.883572   -0.940749    1.925398
C       -2.437669   -3.101757    1.112455
H       -1.468973   -2.953559    0.625638
C        4.850593   -0.854777    0.162305
H        5.690034   -0.219670   -0.107853
C       -4.871870    0.407622    0.460450
H       -5.505381    1.274181    0.296034
C        1.493957   -3.289780    1.382112
H        0.603528   -2.673221    1.230671
C        2.108563   -2.782521   -2.532712
H        2.794493   -2.064294   -2.991132
H        1.718162   -3.436866   -3.312518
H        2.696492   -3.378177   -1.830645
C        5.023745   -1.846336    1.115469
H        5.994134   -1.996406    1.578462
C       -4.438447   -1.647474    1.619736
H       -4.733500   -2.384238    2.361088
C       -5.237639   -0.531635    1.414658
H       -6.145655   -0.396359    1.993957
C        4.407853    0.383656   -2.637658
H        5.452025    0.469767   -2.318268
H        4.213728    1.187998   -3.354335
H        4.302476   -0.570117   -3.162044
C       -2.172171   -3.394456    2.593826
H       -1.662516   -2.562669    3.088467
H       -1.539862   -4.283476    2.684953
H       -3.097763   -3.600306    3.141137
C        3.641420    1.835782   -0.729483
H        2.996700    1.910426    0.150632
H        3.406772    2.668565   -1.400765
H        4.676681    1.957466   -0.392495
C       -3.535626    2.723664   -0.896514
H       -4.590255    2.986726   -0.761838
H       -3.122065    3.413753   -1.638820
H       -3.024100    2.900217    0.053673
C        1.295666   -4.568214    0.555752
H        1.064445   -4.344886   -0.488411
H        0.460109   -5.151007    0.959767
H        2.193114   -5.196147    0.585790
C       -3.108129   -4.316841    0.453889
H       -4.071705   -4.530241    0.929981
H       -2.476002   -5.205425    0.553568
H       -3.293358   -4.148134   -0.609026
C        1.566923   -3.630414    2.874504
H        2.347986   -4.367967    3.088399
H        0.618643   -4.061097    3.206094
H        1.763710   -2.740607    3.479783
C       -4.215260    1.039385   -2.633769
H       -4.075931    0.030560   -3.028822
H       -3.944561    1.753252   -3.418673
H       -5.280625    1.166931   -2.411446
H        0.935314    2.383547   -0.571588
H       -0.893706    2.417963   -0.445990
C        0.115975    1.682035    1.308962
H        1.105004    1.760012    1.762460
Zn       -0.059367   -0.053019   -0.060788
C       -1.008099    1.930278    2.294795
C       -0.689670    0.776925    3.241069
H        0.085262    1.071196    3.956920
H       -1.543065    0.396180    3.809830
H       -1.010092    2.950862    2.698462
H       -1.970719    1.755626    1.799751
90
ts7c.log
N       -1.676662   -0.974554   -0.728569
N        1.268255   -1.321395   -0.740878
C        0.968116   -2.020244   -1.823964
C        2.529411   -1.449892   -0.091057
C       -2.908359   -0.785685   -0.040433
C        3.565115   -0.536311   -0.362133
C       -1.557854   -1.748416   -1.793152
C       -3.329869   -1.740957    0.907165
C        0.171416    1.983765   -0.063914
C       -3.634713    0.408376   -0.234492
C        2.696125   -2.460802    0.879208
C       -3.247412    1.394710   -1.326283
H       -2.191559    1.230473   -1.556906
C        3.404891    0.570358   -1.390925
H        2.352009    0.596381   -1.685683
C       -0.326615   -2.120662   -2.367501
H       -0.401952   -2.707034   -3.277062
C       -2.784642   -2.321670   -2.473901
H       -3.712384   -2.021661   -1.986200
H       -2.729596   -3.413401   -2.488279
H       -2.808433   -1.985198   -3.514907
C        3.926319   -2.564311    1.528538
H        4.076685   -3.347928    2.264998
C        0.002092   -0.305936    2.205749
H        1.012010   -0.327240    2.624993
H       -0.190945   -1.317685    1.821764
C       -2.606455   -3.067408    1.096593
H       -1.668140   -3.022197    0.535332
C        4.776693   -0.677225    0.316957
H        5.588949    0.012283    0.104032
C       -4.766396    0.635075    0.548904
H       -5.336456    1.548672    0.410625
C        1.583847   -3.450056    1.197212
H        0.650733   -3.027615    0.811813
C        2.048606   -2.771855   -2.577330
H        2.273821   -2.228331   -3.501049
H        1.700452   -3.767415   -2.861701
H        2.970480   -2.866190   -2.003346
C        4.964748   -1.685228    1.251160
H        5.915822   -1.784125    1.765141
C       -4.475420   -1.472212    1.658770
H       -4.816797   -2.201755    2.387687
C       -5.185036   -0.291445    1.495087
H       -6.068478   -0.097425    2.095307
C        4.238858    0.284022   -2.647629
H        5.308055    0.261392   -2.409003
H        4.078374    1.060166   -3.403113
H        3.976923   -0.681456   -3.088147
C       -2.255584   -3.356538    2.560940
H       -1.601300   -2.589781    2.980910
H       -1.741516   -4.320161    2.635706
H       -3.151556   -3.417081    3.187324
C        3.765554    1.944352   -0.810662
H        3.234594    2.133102    0.127070
H        3.505098    2.738170   -1.518426
H        4.838537    2.025964   -0.606448
C       -3.417258    2.861781   -0.915392
H       -4.472674    3.140051   -0.824151
H       -2.976711    3.514549   -1.675650
H       -2.929918    3.078414    0.039030
C        1.810640   -4.787349    0.478130
H        1.877994   -4.653738   -0.604395
H        0.987018   -5.479091    0.684574
H        2.741459   -5.255862    0.816855
C       -3.444491   -4.222629    0.526377
H       -4.369038   -4.348362    1.100809
H       -2.886993   -5.163702    0.576067
H       -3.724271   -4.044214   -0.514302
C        1.408800   -3.674630    2.703318
H        2.279691   -4.168875    3.146159
H        0.544117   -4.318202    2.888648
H        1.248034   -2.729179    3.228744
C       -4.050109    1.118024   -2.607029
H       -3.889784    0.100433   -2.969754
H       -3.756786    1.811618   -3.401979
H       -5.123003    1.244023   -2.423300
H        1.106291    2.271682   -0.533160
H       -0.706571    2.501399   -0.440159
C        0.201472    1.733698    1.355149
H        1.185350    1.744858    1.821315
Zn       -0.069502   -0.041311   -0.002288
C       -0.904544    2.259760    2.233603
H       -0.723824    3.335219    2.357128
H       -1.861369    2.147938    1.708851
C       -0.960965    1.534622    3.567239
C       -1.055973    0.048482    3.235442
H       -1.805439    1.876090    4.173734
H       -0.044045    1.737113    4.136843
H       -2.051793   -0.157994    2.822310
H       -0.961826   -0.558419    4.146582
93
ts7d.log
N       -1.730242   -0.958277   -0.777971
N        1.215806   -1.301455   -0.663591
C        0.960853   -1.992939   -1.762666
C        2.456169   -1.425886    0.026977
C       -2.988841   -0.779034   -0.137470
C        3.491654   -0.501033   -0.205194
C       -1.564035   -1.716009   -1.847996
C       -3.414856   -1.724397    0.819723
C        0.061100    1.992136   -0.033965
C       -3.738912    0.390107   -0.381608
C        2.602017   -2.441919    0.994592
C       -3.340188    1.371096   -1.474141
H       -2.283665    1.198847   -1.698252
C        3.354459    0.609427   -1.233370
H        2.307717    0.639261   -1.548393
C       -0.308275   -2.085845   -2.366041
H       -0.340999   -2.663513   -3.283775
C       -2.759124   -2.262385   -2.603123
H       -3.705510   -2.015016   -2.121551
H       -2.681858   -3.348330   -2.698931
H       -2.761883   -1.847527   -3.615952
C        3.811717   -2.538261    1.682657
H        3.945225   -3.325838    2.418332
C       -0.100667   -0.314928    2.226054
H        0.959779   -0.336203    2.502431
H       -0.322287   -1.310315    1.807904
C       -2.678089   -3.040800    1.028282
H       -1.701465   -2.956839    0.541830
C        4.682207   -0.635439    0.511093
H        5.494405    0.062661    0.328429
C       -4.899667    0.604867    0.362793
H       -5.488945    1.499323    0.184457
C        1.491819   -3.444944    1.272783
H        0.572145   -3.045572    0.835074
C        2.066749   -2.752868   -2.470081
H        2.293049   -2.246269   -3.414122
H        1.739172   -3.765806   -2.715842
H        2.982176   -2.807694   -1.881216
C        4.849874   -1.647726    1.444761
H        5.784860   -1.740954    1.988439
C       -4.583490   -1.464295    1.536892
H       -4.928213   -2.184466    2.273203
C       -5.318166   -0.306150    1.323227
H       -6.221892   -0.119829    1.895058
C        4.210574    0.323145   -2.475125
H        5.274529    0.289730   -2.215202
H        4.071574    1.105034   -3.228966
H        3.948709   -0.637189   -2.926756
C       -2.433495   -3.378711    2.502386
H       -1.846925   -2.606950    3.003171
H       -1.887792   -4.324499    2.578699
H       -3.371734   -3.502837    3.053024
C        3.707636    1.981475   -0.643996
H        3.166303    2.166368    0.288665
H        3.454468    2.777288   -1.352156
H        4.778144    2.064075   -0.427600
C       -3.503616    2.838632   -1.061175
H       -4.558622    3.122822   -0.984078
H       -3.047908    3.491620   -1.812318
H       -3.030670    3.043613   -0.098453
C        1.778545   -4.789216    0.589256
H        1.905861   -4.669864   -0.489664
H        0.955075   -5.490858    0.759605
H        2.695479   -5.238425    0.986866
C       -3.443727   -4.191735    0.356115
H       -4.412409   -4.344216    0.845116
H       -2.876963   -5.125700    0.429945
H       -3.634806   -3.990269   -0.699877
C        1.245331   -3.645790    2.772472
H        2.102003   -4.115188    3.267145
H        0.383622   -4.301494    2.927264
H        1.043009   -2.693382    3.270218
C       -4.141552    1.105068   -2.757958
H       -3.999731    0.084628   -3.119300
H       -3.834001    1.793141   -3.552341
H       -5.212629    1.250658   -2.578203
H        1.047719    2.273832   -0.385944
H       -0.766711    2.466504   -0.553716
C       -0.100146    1.790145    1.379576
H        0.796024    1.884254    1.988106
Zn       -0.159771   -0.033633    0.034205
C       -1.383534    2.255935    2.035195
H       -1.600311    3.249795    1.623796
H       -2.211182    1.613809    1.714745
C       -0.979410   -0.160691    3.463113
H       -2.041452   -0.211384    3.183133
H       -0.809693   -1.014009    4.136963
C       -1.334756    2.355390    3.562101
C       -0.710035    1.128563    4.237316
H        0.376789    1.257281    4.325520
H       -1.088422    1.047755    5.262012
H       -0.783202    3.257452    3.853064
H       -2.361082    2.492671    3.921356
