168
2-Mn.log
Mn        3.236064   18.986447    4.254482
Al       -0.187948   18.755391    6.129572
Al        2.659698   14.957835    5.506820
O        3.600527   16.107119    4.486228
O        0.510268   17.221921    6.003945
N       -1.150554   18.954367    7.748339
O        1.143503   20.025386    5.967395
N        1.988540   13.237542    4.963410
N        3.918795   14.258986    6.779842
N       -1.531897   19.384930    4.951075
C        1.645798   16.593102    5.520668
C       -2.469450   19.169245    7.782820
C        4.994273   16.001730    8.168542
C        1.141811   13.182786    3.797078
C       -0.460731   18.783719    9.009518
C       -2.814086   19.495995    5.317954
C       -0.255496   13.097425    3.942212
C       -0.951722   13.198901    5.294313
H       -0.198142   13.076705    6.080182
C        5.058254   15.086923    7.107176
C       -1.192525   19.800269    3.605285
C        2.207593   12.106897    5.643660
C       -3.256181   19.355539    6.638663
H       -4.319426   19.474811    6.803605
C       -1.566392   14.596038    5.464742
H       -0.801782   15.380482    5.444070
H       -2.098270   14.663023    6.422879
H       -2.294732   14.792279    4.666712
C        3.886611   13.022141    7.266516
C        3.721614   16.243082    8.965102
H        2.973109   15.513424    8.637202
C       -1.066140   16.275477    9.011841
H       -1.582019   16.566500    8.090413
C       -0.849447   21.150155    3.390440
C        0.045498   15.293997    8.616353
H        0.704934   15.748179    7.871142
H       -0.387636   14.383991    8.183397
H        0.637001   14.999607    9.492333
C       -0.463566   17.525506    9.642815
C        3.023858   12.026777    6.778613
H        3.085883   11.058160    7.259236
C        1.743413   13.238652    2.522539
C       -1.033464   12.975843    2.788187
H       -2.114498   12.897996    2.880424
C        0.245559   21.254417    8.903362
H       -0.216883   21.165232    7.915512
C       -1.478131   17.389693    2.756616
H       -1.718163   17.223965    3.812911
C        6.220603   14.956956    6.322082
C        0.921175   13.117605    1.401260
H        1.362074   13.147204    0.409472
C       -0.453874   12.967180    1.528274
H       -1.075113   12.867699    0.641932
C        0.187188   19.892701    9.583310
C       -0.762814   22.170726    4.520143
H       -0.828094   21.633202    5.470546
C       -1.245166   18.878496    2.545475
C       -0.188395   16.616835    2.450736
H        0.106413   16.754623    1.402256
H       -0.337786   15.546447    2.618662
H        0.635228   16.941022    3.093931
C        6.136493   16.746708    8.469110
H        6.101881   17.464939    9.285001
C       -3.178589   19.227091    9.112198
H       -3.140295   18.255117    9.611410
H       -4.221907   19.514555    8.979998
H       -2.689711   19.942182    9.779662
C        1.570331   10.818051    5.180003
H        0.489990   10.835868    5.348243
H        1.990787    9.968288    5.719131
H        1.724304   10.673789    4.107043
C        3.927645   16.047014   10.471616
H        4.318336   15.050103   10.705844
H        2.975504   16.174269   10.999751
H        4.629550   16.782893   10.879843
C        2.687170   17.139824    4.824658
C       -0.612571   21.568487    2.079899
H       -0.355786   22.608295    1.891542
C        0.149009   17.420379   10.892648
H        0.153063   16.459182   11.401952
C        7.301792   16.605941    7.733000
H        8.179029   17.197901    7.980209
C       -1.931925   23.163257    4.466314
H       -1.936756   23.714228    3.518866
H       -1.850391   23.893659    5.278519
H       -2.899638   22.660436    4.566877
C       -2.022548   12.119945    5.498700
H       -2.879354   12.273089    4.833358
H       -2.400251   12.157009    6.526082
H       -1.639800   11.110255    5.314580
C       -1.015536   19.351984    1.251463
H       -1.058762   18.655473    0.417556
C       -2.083376   15.584887    9.929441
H       -2.550891   14.745186    9.403876
H       -2.880537   16.260442   10.257936
H       -1.603245   15.181102   10.827642
C       -0.712446   20.684855    1.013677
H       -0.535264   21.031754   -0.000795
C       -3.861455   19.805806    4.277688
H       -3.619945   20.719332    3.728802
H       -4.843879   19.913289    4.738348
H       -3.901539   18.998682    3.539849
C        7.333871   15.724433    6.660485
H        8.240684   15.636585    6.065760
C        3.166753   17.643011    8.668746
H        3.909012   18.415780    8.900761
H        2.274979   17.834869    9.272139
H        2.899235   17.729506    7.610481
C        0.575856   22.917974    4.514400
H        1.419584   22.222224    4.532813
H        0.647870   23.563275    5.397039
H        0.676001   23.559003    3.630937
C        6.297470   14.040402    5.106497
H        5.345208   13.506292    5.015948
C        4.852515   12.623369    8.354805
H        5.880020   12.637522    7.978693
H        4.626797   11.623027    8.726806
H        4.812507   13.336794    9.182916
C        3.250524   13.421843    2.368466
H        3.570607   14.140660    3.131252
C       -2.640747   16.843094    1.919930
H       -3.583666   17.364905    2.119036
H       -2.786866   15.779823    2.141221
H       -2.435927   16.926069    0.846729
C        0.762539   18.512405   11.492133
H        1.232702   18.406969   12.466301
C        1.694208   21.707178    8.686830
H        2.200997   21.896798    9.639911
H        1.716423   22.635954    8.106268
H        2.264504   20.952632    8.137797
C        0.791230   19.732064   10.832126
H        1.290850   20.580679   11.293494
C        2.071713   19.650444    5.217909
C       -0.546459   22.306717    9.689234
H       -1.599007   22.023378    9.800004
H       -0.510956   23.273407    9.175569
H       -0.130957   22.446567   10.693577
C        3.649852   14.040738    1.026818
H        3.516450   13.342737    0.191501
H        4.708362   14.318777    1.055514
H        3.071472   14.946035    0.814148
C        4.008937   12.105824    2.586430
H        3.860767   11.705106    3.594054
H        5.085642   12.260120    2.449159
H        3.682844   11.347652    1.863928
C        3.335555   18.085300    2.286429
H        3.028133   17.058207    2.140882
C        4.631010   18.492725    2.684663
H        5.478221   17.838655    2.849586
C        4.617391   19.913595    2.875412
C        3.301265   20.355555    2.599081
H        2.955718   21.380751    2.668168
C        2.503357   19.228568    2.236458
H        1.454414   19.249388    1.976653
C        6.482369   14.862033    3.823672
H        5.659411   15.577490    3.721013
H        6.498591   14.201161    2.947246
H        7.432801   15.409073    3.841522
C        7.399810   12.984062    5.249090
H        8.391295   13.446754    5.310210
H        7.399449   12.315324    4.380956
H        7.263795   12.369488    6.146032
C        5.795690   20.775178    3.224477
H        5.473064   21.699239    3.713338
H        6.358181   21.046826    2.323920
H        6.480224   20.256628    3.902445
C        4.450698   18.968575    5.556423
O        5.267914   19.023997    6.371284
170
3-Mn.log
Mn        3.191717   16.076688   15.212659
Al        7.410033   17.762882   14.947053
Al        7.406912   13.171481   14.854887
O        5.709749   17.332334   15.100975
O        8.244818   16.239775   14.847691
O        5.684645   13.712692   14.956683
N        7.670353   18.917388   13.467060
N        7.904901   11.958725   13.477106
N        7.837173   19.007252   16.311690
N        8.310872   12.260541   16.265286
C        7.255060   20.176476   13.612788
C        7.764710   12.411694   12.110829
C        5.092149   16.145618   15.088860
C        9.488643   18.166102   20.118020
H        9.912816   17.979462   21.101525
C        6.602338   12.098054   11.383044
C        9.536423   18.824434   11.873277
C        7.404992   17.766325   11.291629
C        8.202953   18.496699   12.188920
C        8.401389   18.679089   17.605276
C        7.330629   20.237052   16.127790
C        8.804231   13.176723   11.547917
C        8.654762   13.626344   10.234632
H        9.443746   14.224912    9.784342
C       10.036813   18.456223   10.624969
H       11.064377   18.704134   10.369057
C        7.447614   15.140218   14.843678
C        8.420982   10.746545   13.702820
C        7.952848   17.422806   10.052106
H        7.344683   16.863901    9.345471
C        7.518370   13.323015    9.498972
H        7.419460   13.679159    8.476348
C        9.777123   18.914861   17.825118
C        9.249631   17.771093    9.709896
H        9.651522   17.499171    8.737105
C        8.684408    9.829218   12.535673
H        7.751254    9.598645   12.012699
H        9.142755    8.897989   12.869853
H        9.343334   10.311454   11.807766
C        6.503884   12.568896   10.072897
H        5.611364   12.344051    9.494410
O        2.770890   14.981084   12.536038
C        7.144096   21.147829   17.315054
H        6.381441   20.728612   17.979472
H        6.826241   22.141243   16.997072
H        8.063503   21.234008   17.898983
C        5.986034   17.316123   11.605626
H        5.765076   17.539907   12.653959
C        5.459328   11.285008   11.975976
H        5.812719   10.831997   12.909108
C        7.586111   18.143872   18.617323
C        6.963835   20.741176   14.870187
H        6.537535   21.736527   14.859897
C        5.948270   16.261237   18.387879
H        6.626399   15.773259   17.678529
H        4.924523   15.996940   18.100941
H        6.155169   15.841671   19.379576
C        9.553973   13.958834   17.531001
C        8.520197   12.997854   17.491863
C        8.153939   17.897113   19.869666
H        7.530998   17.482295   20.658589
C        7.135686   21.072018   12.407593
H        8.130992   21.391454   12.080689
H        6.550838   21.961118   12.647012
H        6.676335   20.544394   11.568282
C       10.291835   18.659419   19.096743
H       11.343062   18.840858   19.296080
O        2.874366   13.442757   16.456852
C        6.127551   17.784906   18.391126
H        5.841125   18.146068   17.400487
C        8.765406   10.277457   14.976590
H        9.153741    9.268067   15.029350
C        5.849605   15.802411   11.408525
H        5.968017   15.526110   10.355702
H        4.862959   15.461118   11.726679
H        6.603963   15.255248   11.983592
C       10.698905   19.414977   16.714852
H       10.377092   18.917945   15.791071
C       11.514827   18.475295   13.345580
H       11.031598   17.623286   13.838331
H       12.215843   18.933693   14.050944
H       12.094887   18.085081   12.501547
C        7.680372   12.769399   18.594604
C        2.664227   18.174153   14.922085
C        3.111039   17.980195   16.254990
H        3.988616   18.445005   16.682114
C        7.914908   13.499248   19.762067
H        7.278091   13.337250   20.628072
C        8.784785   11.016549   16.168580
C        5.016795   10.146189   11.048933
H        4.540575   10.529658   10.140072
H        4.280996    9.515482   11.558041
H        5.855584    9.511135   10.740620
C        8.929214   14.440907   19.825460
H        9.089279   15.012892   20.736055
C       11.162187   20.739459   12.286131
H       11.834087   20.483944   11.459629
H       11.764389   21.231950   13.057667
H       10.435949   21.467802   11.909722
C        5.191403   18.431802   19.418766
H        5.364602   18.035615   20.425516
H        4.147798   18.222356   19.159428
H        5.314641   19.519578   19.466595
C        2.257562   17.054788   16.902037
H        2.350774   16.700569   17.921611
C        9.731186   14.674844   18.715499
H       10.497048   15.442156   18.774477
C       10.464582   14.210385   16.330807
C        6.496621   11.814597   18.532878
H        6.636705   11.144449   17.678136
C        4.278068   12.196303   12.328222
H        4.564688   12.931532   13.086294
H        3.446157   11.605631   12.728206
H        3.916725   12.731999   11.443130
C       10.313362   15.007727   12.439943
H       10.381279   15.501687   11.463062
H       11.254392   15.197566   12.972177
H        9.505621   15.482268   13.006454
C       10.093072   13.496972   12.296048
H       10.019627   13.075354   13.305084
C        3.109262   14.459347   15.953878
C        1.510534   17.351308   14.758092
H        0.931354   17.262736   13.845795
C        1.251996   16.665854   15.968552
H        0.450964   15.959930   16.145527
C       10.475934   19.496642   12.863734
H        9.893849   19.818520   13.734158
C       11.299771   12.833807   11.618501
H       11.173008   11.749055   11.532449
H       12.211659   13.021785   12.195984
H       11.455155   13.231985   10.609476
C        3.012969   15.380645   13.601388
C        4.952484   18.062575   10.753091
H        4.960873   19.141399   10.947782
H        3.947406   17.687281   10.974159
H        5.139155   17.910893    9.683480
C        5.208966   12.604066   18.274797
H        5.025863   13.321324   19.084630
H        4.345423   11.934383   18.211999
H        5.264204   13.154034   17.330484
C       12.166569   19.044299   16.951960
H       12.595583   19.612472   17.785037
H       12.760715   19.287877   16.066167
H       12.291327   17.978092   17.161717
C        6.367723   10.940079   19.784614
H        7.301360   10.416655   20.021638
H        5.583760   10.190724   19.636014
H        6.085779   11.529984   20.663412
C       10.602802   20.930981   16.486259
H        9.622730   21.242681   16.116979
H       11.344167   21.244427   15.741460
H       10.813060   21.475491   17.414547
C        3.238872   19.127354   13.917234
H        4.328905   19.168060   14.011129
H        2.844865   20.141195   14.060260
H        2.993969   18.816050   12.896617
C        6.082343   15.060552   14.952572
C        9.407191   10.355707   17.374051
H       10.140997   11.015468   17.844314
H        9.893530    9.421124   17.092057
H        8.643264   10.138993   18.127214
C       11.126127   15.588599   16.357069
H       10.384581   16.378467   16.509737
H       11.627691   15.773015   15.400414
H       11.887820   15.657986   17.143978
C       11.539541   13.124441   16.182079
H       12.156278   13.062137   17.086674
H       12.200882   13.363382   15.340695
H       11.112574   12.136073   15.989088
H        9.838843   14.194117   15.432094
170
3-Mn'.log
Mn        2.283265    2.232461   -1.201995
Al       -1.663095    1.346603    0.781969
Al        0.836571   -2.371318    0.385794
O        1.404505   -0.896371   -0.416635
O       -0.672287   -1.612970    0.973974
N       -2.620007    1.690677    2.394578
O       -0.202262    2.272679    0.222854
N        0.318732   -4.047087   -0.358232
N        2.238771   -3.031134    1.478939
N       -3.024999    1.992462   -0.402002
C       -0.595125   -0.291058    0.646053
C       -3.905803    2.058561    2.439657
C        3.329628   -1.343360    2.925997
C       -0.524684   -4.102198   -1.529660
C       -1.940743    1.518558    3.657799
C       -4.286013    2.221730   -0.028887
C       -1.915578   -4.271482   -1.395019
C       -2.633953   -4.225522   -0.050633
H       -1.879502   -4.223298    0.743474
C        3.386832   -2.217715    1.834399
C       -2.643984    2.397005   -1.738990
C        0.620024   -5.205909    0.240552
C       -4.712801    2.200407    1.305076
H       -5.754779    2.437292    1.480858
C       -3.426838   -2.916620    0.078616
H       -2.756916   -2.056921    0.000321
H       -3.924629   -2.869176    1.055316
H       -4.199732   -2.849106   -0.697350
C        2.276864   -4.303535    1.888394
C        2.028420   -0.999322    3.628770
H        1.210550   -1.514751    3.111580
C       -2.597743   -0.965049    3.590004
H       -2.490407   -0.829045    2.509472
C       -2.352972    3.757037   -1.971936
C       -1.865603   -2.267740    3.925696
H       -0.785951   -2.165929    3.783916
H       -2.215092   -3.061662    3.256695
H       -2.055637   -2.595153    4.954981
C       -1.976986    0.250922    4.274416
C        1.452205   -5.306834    1.361786
H        1.572905   -6.297369    1.782302
C        0.084702   -3.995543   -2.795253
C       -2.670193   -4.434686   -2.559863
H       -3.745549   -4.577501   -2.480229
C       -1.145354    3.953842    3.536105
H       -1.804911    3.949154    2.660026
C       -2.838952   -0.032148   -2.541977
H       -3.064156   -0.180496   -1.479799
C        4.571242   -2.381472    1.091169
C       -0.712727   -4.170561   -3.926819
H       -0.263501   -4.107171   -4.913497
C       -2.076247   -4.410088   -3.813488
H       -2.680465   -4.549094   -4.706036
C       -1.293069    2.615930    4.249065
C       -2.414166    4.821192   -0.880854
H       -2.820420    4.361701    0.027326
C       -2.566298    1.446369   -2.768174
C       -1.605659   -0.876752   -2.875758
H       -1.341445   -0.792708   -3.937144
H       -1.810296   -1.928785   -2.669615
H       -0.737525   -0.572658   -2.281758
C        4.513446   -0.731572    3.344874
H        4.490070   -0.062277    4.201655
C       -4.539298    2.405832    3.765725
H       -4.298319    1.684233    4.547722
H       -5.622675    2.483481    3.664232
H       -4.153455    3.376820    4.097129
C        0.062166   -6.499064   -0.302140
H       -1.014786   -6.557527   -0.124925
H        0.540816   -7.352296    0.179353
H        0.211186   -6.565954   -1.383065
C        2.016621   -1.462657    5.089191
H        2.142510   -2.548623    5.169800
H        1.068238   -1.193202    5.566376
H        2.824065   -0.988638    5.658976
C        0.514816    0.085028   -0.058098
C       -1.987452    4.137752   -3.262645
H       -1.749496    5.180507   -3.460659
C       -1.425862    0.137536    5.551652
H       -1.459317   -0.820098    6.064494
C        5.707637   -0.947266    2.677870
H        6.618950   -0.463652    3.018855
C       -3.343367    5.981346   -1.262697
H       -2.954703    6.536640   -2.123269
H       -3.425615    6.686729   -0.429151
H       -4.353411    5.641928   -1.517843
C       -3.566411   -5.423619    0.171119
H       -4.411924   -5.406496   -0.525375
H       -3.979817   -5.392801    1.184582
H       -3.058231   -6.385259    0.044899
C       -2.210700    1.881786   -4.047574
H       -2.150181    1.158103   -4.857323
C       -4.092453   -1.115863    3.906235
H       -4.476318   -2.045826    3.471409
H       -4.690546   -0.295776    3.498606
H       -4.260972   -1.158553    4.989216
C       -1.920228    3.213827   -4.297787
H       -1.634287    3.532604   -5.296513
C       -5.313585    2.600085   -1.065808
H       -5.138981    3.620066   -1.421110
H       -6.318911    2.546021   -0.645879
H       -5.246779    1.945608   -1.938262
C        5.724541   -1.742219    1.539406
H        6.650270   -1.855907    0.980951
C        1.758292    0.506542    3.517100
H        2.498922    1.086969    4.079292
H        0.770479    0.746483    3.918240
H        1.799387    0.833511    2.472984
C       -1.012864    5.343264   -0.541319
H       -0.360193    4.526455   -0.226705
H       -1.067778    6.083606    0.266078
H       -0.555304    5.833595   -1.409094
C        4.596831   -3.143654   -0.227096
H        3.695648   -3.765117   -0.290375
C        3.299743   -4.737245    2.908966
H        4.289516   -4.805714    2.446055
H        3.038532   -5.715496    3.315444
H        3.381338   -4.010086    3.720219
C        1.574281   -3.700388   -2.934119
H        1.868009   -3.073887   -2.083486
C       -4.051606   -0.522913   -3.342342
H       -4.964607    0.024442   -3.083456
H       -4.225729   -1.587160   -3.145955
H       -3.887698   -0.406799   -4.419711
C       -0.821380    1.223161    6.175783
H       -0.395934    1.109653    7.169541
C        0.293175    4.128492    3.028939
H        1.001619    4.127975    3.865905
H        0.403878    5.074004    2.487689
H        0.573651    3.327590    2.338301
C       -0.735432    2.441267    5.517963
H       -0.227270    3.274942    5.996176
C        0.778540    1.531171   -0.281244
C       -1.562722    5.137933    4.415176
H       -2.577520    5.017785    4.811172
H       -1.531437    6.064731    3.833360
H       -0.886200    5.266036    5.267183
C        1.906395   -2.892487   -4.191400
H        1.788024   -3.485045   -5.105712
H        2.949324   -2.561349   -4.153328
H        1.274957   -2.001282   -4.271635
C        2.412616   -4.983863   -2.878258
H        2.293091   -5.509685   -1.925085
H        3.477356   -4.751807   -2.996967
H        2.124434   -5.668257   -3.684951
C        2.500868    0.931060   -2.916026
H        2.562854   -0.145941   -2.834608
C        3.589405    1.855991   -2.867804
H        4.636804    1.599432   -2.755296
C        3.082182    3.172460   -2.982356
C        1.659239    3.065882   -3.091925
H        0.964481    3.891589   -3.189043
C        1.313843    1.690809   -3.056697
H        0.305623    1.301245   -3.111881
C        4.543750   -2.128670   -1.379235
H        3.661090   -1.484710   -1.290922
H        4.521040   -2.641514   -2.349216
H        5.427799   -1.480980   -1.359518
C        5.798517   -4.081877   -0.370065
H        6.742933   -3.529417   -0.418005
H        5.714381   -4.662046   -1.295694
H        5.864975   -4.787421    0.465658
C        3.885471    4.438690   -3.046763
H        3.365427    5.264141   -2.550927
H        4.070491    4.734163   -4.086339
H        4.854176    4.311212   -2.554592
C        2.238712    3.745765   -0.289265
O        2.236561    4.771525    0.259514
C        3.410654    1.451139   -0.076005
O        4.192845    0.952915    0.621569
172
4-Mn.log
Mn       12.546094   17.424637    4.213090
Al        8.581049   14.383414    5.141990
Al        8.694784   19.749061    4.729818
O       10.307137   19.047004    4.630120
O        7.696097   18.333143    4.749548
O        9.958479   15.500430    4.988836
C       10.711385   17.779655    4.600711
O        6.102402   16.111241    4.913993
N        8.459740   12.964450    3.881274
N        8.604794   13.310855    6.707757
O       12.578742   14.492988    4.278907
N        8.307981   20.869774    6.197630
N        8.324475   20.971362    3.352114
C        9.215720   11.287768    7.963178
H        9.813025   11.877089    8.663082
H        9.708345   10.332080    7.780383
H        8.253943   11.098091    8.449661
C        7.318903   15.949785    4.958471
O       13.380195   17.771915    6.996813
C        7.049640   22.396422    4.818010
H        6.355093   23.227253    4.848390
C        7.949704   13.266719    2.561084
C        5.577984   13.171716    3.545977
H        6.036299   13.585147    4.450329
C        8.139884   13.848994    7.968033
C        9.595761   16.806219    4.847723
C        8.251204   17.117312    4.854746
C        8.835304   11.720169    4.184870
C        9.198799   11.320329    5.481336
H        9.545841   10.299851    5.586553
C        6.376033   14.065818    9.594851
H        5.353964   13.869903    9.911084
C        8.298190   13.778476    0.236374
H        8.971162   13.945304   -0.601404
C       10.348943   13.439515    1.640277
H       10.600299   13.101231    2.651063
C        6.552195   13.384361    2.391666
C        7.508848   21.927611    6.063843
C        8.951639   20.807943    2.060750
C        9.009763   12.036353    6.670798
C        7.476071   21.989045    3.549838
C        6.810401   13.587108    8.359187
C        8.835666   13.478388    1.491200
C        8.867084   10.661894    3.111571
H        7.988486   10.725809    2.465281
H        8.918364    9.666414    3.554204
H        9.748265   10.804546    2.478518
C        8.784669   20.472386    7.505624
C       10.925878   14.848828    1.487513
H       10.663398   15.276893    0.511675
H       12.017020   14.818250    1.566458
H       10.557801   15.517117    2.271714
C       10.977241   21.657821    6.933563
H       10.691379   21.397646    5.909514
C       11.010748   12.487791    0.634584
H       10.569083   11.485741    0.652928
H       12.079101   12.394676    0.854849
H       10.919218   12.864772   -0.390196
C        7.975902   19.690505    8.349758
C        7.224150   14.784765   10.426178
H        6.872656   15.137205   11.392636
C       10.011948   21.673571    1.718122
C        7.034203   22.674829    7.283655
H        6.149460   22.173526    7.689256
H        6.755669   23.696762    7.021819
H        7.790589   22.691717    8.070181
C        9.236707   19.607002   -0.001585
H        8.938660   18.807049   -0.675258
C        6.930454   13.874245    0.044233
H        6.530666   14.106921   -0.939340
C        4.259903   13.926170    3.362512
H        4.441227   14.986573    3.168750
H        3.667486   13.856431    4.279135
H        3.654145   13.506205    2.551001
C        8.997338   14.616967    8.774536
C       12.453090   15.646896    4.298095
C        6.605822   19.163335    7.944117
H        6.378957   19.526370    6.936495
C       10.503474   22.775695    2.651295
H        9.747036   22.947258    3.424092
C        8.546053   19.770328    1.202957
C       10.092442   20.849050    7.873309
C       10.664295   21.469273    0.503401
H       11.493857   22.115063    0.227232
C        6.069621   13.683744    1.117619
H        5.000074   13.777801    0.960333
C       10.286606   20.441383   -0.351577
H       10.813494   20.292744   -1.290219
C        7.380230   18.841236    1.514538
H        7.029010   19.046817    2.528937
C        5.822645   12.825574    7.483730
H        6.347447   12.481435    6.585487
C        8.485191   19.346627    9.604786
H        7.878723   18.737183   10.271251
C       10.412747   14.995225    8.363296
H       10.587947   14.648636    7.340036
C        8.516350   15.063108   10.008947
H        9.173732   15.644120   10.651508
C        6.990369   22.781409    2.363638
H        6.137163   23.402207    2.640216
H        7.786021   23.433858    1.989233
H        6.707401   22.116644    1.543252
C        5.496705   19.634200    8.893956
H        5.644623   19.228285    9.901006
H        4.522494   19.283747    8.537853
H        5.453682   20.724354    8.986041
C        7.800875   17.366088    1.476717
H        8.034380   17.034595    0.457548
H        6.992285   16.729427    1.854312
H        8.684581   17.187403    2.098069
C       10.552170   20.478833    9.136233
H       11.555668   20.757948    9.443382
C        9.751773   19.744844   10.003000
H       10.128585   19.465270   10.983571
C       12.992573   17.595545    5.913781
C        5.312810   11.679390    3.786946
H        4.890752   11.211159    2.889813
H        4.594105   11.547981    4.604659
H        6.223297   11.135344    4.058606
C        4.683811   13.750080    7.033596
H        4.145738   14.155226    7.898405
H        3.960124   13.190094    6.429285
H        5.055469   14.589650    6.434975
C       10.743289   23.164376    7.106859
H        9.711030   23.449130    6.877627
H       11.400756   23.732912    6.439168
H       10.959691   23.473129    8.136297
C       12.465018   21.327059    7.072132
H       12.882650   21.708512    8.011137
H       13.022881   21.803273    6.257708
H       12.646201   20.248690    7.028808
C        5.261117   11.584703    8.189369
H        6.053738   10.907242    8.524529
H        4.608475   11.026864    7.508944
H        4.665620   11.858770    9.067269
C       10.579354   16.518716    8.363032
H        9.876783   16.998803    7.672382
H       11.591952   16.792046    8.061380
H       10.405236   16.944063    9.357646
C       10.723506   24.108732    1.927683
H       11.555791   24.052653    1.218166
H       10.966594   24.893224    2.651767
H        9.833866   24.423272    1.370865
C       11.782036   22.328436    3.369213
H       11.613831   21.398952    3.922995
H       12.120025   23.098517    4.073491
H       12.589944   22.142514    2.652006
C        6.617496   17.629867    7.881439
H        7.479146   17.267205    7.315553
H        5.716897   17.256322    7.384595
H        6.671011   17.191086    8.884842
C        6.209046   19.094347    0.556728
H        5.857077   20.130758    0.609804
H        5.367927   18.439690    0.807062
H        6.495821   18.893018   -0.482010
C       11.462769   14.344665    9.272727
H       11.347669   14.675762   10.311492
H       12.468903   14.622349    8.942507
H       11.396592   13.251209    9.262287
C       14.460554   18.237569    3.634545
H       15.340183   18.202831    4.266926
C       14.099844   17.252054    2.688327
C       12.875931   17.675616    2.085426
H       12.336014   17.150617    1.308081
C       12.511627   18.926997    2.648957
H       11.614772   19.483914    2.410375
C       14.897808   16.029977    2.338033
H       15.555495   15.744888    3.164386
H       15.521598   16.215923    1.456527
H       14.252514   15.174138    2.118554
C       13.481830   19.282673    3.609108
H       13.489045   20.171999    4.225538
93
Int-1.log
Mn        3.182919   18.890724    3.752798
O        0.645181   20.166230    4.498037
C        1.654452   19.675932    4.204176
C        3.460920   17.471460    2.168218
H        3.160551   16.440244    2.300964
C        4.720171   18.016206    2.534973
C        4.691108   19.420873    2.277641
C        3.408007   19.734629    1.770549
H        3.068928   20.723819    1.487879
C        2.643354   18.527742    1.704794
H        1.618943   18.440183    1.365091
C        5.834349   20.376931    2.457016
H        5.472206   21.392791    2.639433
H        6.463589   20.397858    1.560192
H        6.465404   20.086689    3.302205
C        4.066320   19.706515    5.051626
O        4.669698   20.224285    5.898323
C        2.780648   17.529798    4.934461
O        2.777658   16.199245    4.772920
H        5.562318   17.465433    2.936003
Al        2.209225   16.543785    6.473951
N        3.133128   15.703480    7.879150
N        0.464383   16.046943    6.960893
C        2.560790   14.812925    8.693731
C        1.192268   14.501965    8.658168
H        0.853471   13.751953    9.362210
C        0.198040   15.127333    7.889748
C        3.408853   14.091683    9.709751
H        4.038035   13.351072    9.205101
H        2.784268   13.575854   10.440006
H        4.078739   14.782200   10.227827
C       -1.237118   14.771358    8.174935
H       -1.776350   14.555210    7.248901
H       -1.743856   15.621079    8.645219
H       -1.300802   13.912095    8.843379
C        4.522242   16.066936    8.044564
C        5.530821   15.265357    7.484950
C        6.857048   15.668496    7.656865
H        7.655332   15.064733    7.231974
C        7.171477   16.829331    8.345636
H        8.209672   17.125814    8.468258
C        6.157154   17.628834    8.857641
H        6.414731   18.553178    9.364972
C        4.816765   17.275168    8.710066
C        5.234932   14.016934    6.664252
H        4.167186   13.788746    6.756843
C        5.520673   14.271770    5.177400
H        4.903871   15.088006    4.789013
H        5.304359   13.372444    4.590147
H        6.576094   14.526500    5.025679
C        6.020323   12.796199    7.160181
H        5.875866   12.617364    8.231388
H        7.095653   12.917801    6.990691
H        5.704868   11.898491    6.618639
C        3.712314   18.177644    9.251983
H        2.862261   18.110350    8.559322
C        3.214954   17.712402   10.626874
H        2.781635   16.707910   10.593229
H        2.441948   18.393319   11.000780
H        4.037536   17.705755   11.351439
C        4.109374   19.654780    9.300247
H        4.503707   19.994227    8.338068
H        4.857111   19.849487   10.077571
H        3.230630   20.262183    9.541294
C       -0.610493   16.781836    6.331196
C       -1.098359   17.937389    6.970294
C       -2.101479   18.666650    6.334500
H       -2.483446   19.570334    6.802698
C       -2.607488   18.268936    5.104442
H       -3.387881   18.851791    4.623030
C       -2.100530   17.137925    4.483098
H       -2.488487   16.840789    3.511563
C       -1.087614   16.378674    5.073120
C       -0.521603   18.444118    8.286398
H        0.110443   17.657292    8.715359
C        0.369613   19.669185    8.037005
H        1.174246   19.444537    7.327625
H        0.819701   20.015724    8.975171
H       -0.211736   20.493974    7.610913
C       -1.607372   18.761385    9.320383
H       -2.264573   17.902234    9.494272
H       -2.234690   19.600996    9.002903
H       -1.149879   19.038186   10.276022
C       -0.534574   15.171551    4.328611
H        0.286306   14.751391    4.919166
C       -1.597529   14.078741    4.160069
H       -1.991547   13.738783    5.124264
H       -1.173914   13.210280    3.644756
H       -2.443858   14.439628    3.564808
C        0.044016   15.582667    2.968504
H        0.793579   16.371103    3.083710
H       -0.742951   15.945743    2.297310
H        0.523677   14.723849    2.486728
95
Int-2.log
Mn        3.608522   18.842359    3.220622
O        1.452691   20.840422    3.287106
C        2.309332   20.064911    3.298799
C        3.721380   16.949509    2.222544
H        3.385553   16.049752    2.721224
C        5.024126   17.506205    2.305188
C        5.035801   18.733572    1.571970
C        3.734311   18.928825    1.058722
H        3.415156   19.780688    0.469935
C        2.914850   17.828281    1.460446
H        1.868006   17.692815    1.220355
C        6.225857   19.618896    1.342205
H        5.915755   20.650035    1.150549
H        6.802198   19.272178    0.477267
H        6.892589   19.624169    2.209368
C        4.725207   19.871824    4.158235
O        5.513340   20.513551    4.708389
C        2.988256   18.055495    4.765064
O        2.742283   16.771448    5.035764
H        5.874025   17.075860    2.821050
Al        2.140596   16.868543    6.767668
N        3.061766   15.817841    8.034677
N        0.413641   16.184504    7.097453
C        2.507807   14.812876    8.718348
C        1.155241   14.460969    8.608160
H        0.827841   13.616956    9.202367
C        0.160905   15.137844    7.886757
C        3.359334   14.029734    9.682074
H        4.225933   13.603187    9.169326
H        2.786775   13.227190   10.147726
H        3.749413   14.689476   10.463341
C       -1.262393   14.676359    8.056071
H       -1.737836   14.516438    7.084968
H       -1.845770   15.447837    8.569219
H       -1.308051   13.755514    8.638210
C        4.432784   16.203816    8.288510
C        5.470907   15.633343    7.529489
C        6.774153   16.073733    7.766424
H        7.591511   15.647337    7.189578
C        7.043804   17.050513    8.714029
H        8.064987   17.383409    8.878092
C        6.004261   17.609048    9.443985
H        6.219392   18.383117   10.176825
C        4.683899   17.203252    9.248121
C        5.229928   14.575989    6.459891
H        4.158146   14.350062    6.436878
C        5.620312   15.100264    5.072053
H        5.066414   16.010033    4.825993
H        5.398734   14.348869    4.305718
H        6.693493   15.319985    5.024079
C        5.977807   13.272821    6.770481
H        5.713932   12.867666    7.753387
H        7.062486   13.426249    6.758407
H        5.743259   12.512458    6.018342
C        3.578863   17.858071   10.068687
H        2.624092   17.393513    9.794801
C        3.784132   17.623837   11.570971
H        3.847203   16.557509   11.814356
H        2.952317   18.052079   12.139898
H        4.705923   18.099144   11.923705
C        3.470483   19.358353    9.764881
H        3.273412   19.554153    8.705780
H        4.395415   19.879929   10.035556
H        2.657242   19.803397   10.349332
C       -0.675828   16.917403    6.489796
C       -1.246442   17.990186    7.201428
C       -2.260608   18.722278    6.584195
H       -2.709690   19.559655    7.112952
C       -2.697322   18.408066    5.304864
H       -3.486732   18.992230    4.840024
C       -2.113742   17.354930    4.616048
H       -2.451520   17.120978    3.609213
C       -1.090425   16.594511    5.185129
C       -0.785797   18.391513    8.597659
H       -0.042067   17.661723    8.938959
C       -0.112114   19.770640    8.581924
H        0.744220   19.809090    7.900284
H        0.239201   20.031243    9.586917
H       -0.820878   20.545083    8.267456
C       -1.942132   18.367541    9.605345
H       -2.438837   17.391518    9.636678
H       -2.701528   19.117019    9.357586
H       -1.573446   18.592500   10.611517
C       -0.467763   15.465480    4.374301
H        0.338057   15.021306    4.968494
C       -1.488959   14.362311    4.067528
H       -1.925431   13.938439    4.978373
H       -1.013136   13.547182    3.512345
H       -2.311812   14.746490    3.454454
C        0.156275   15.995041    3.077170
H        0.891386   16.777835    3.282882
H       -0.610043   16.404937    2.408794
H        0.663619   15.183752    2.542867
C        2.600169   18.741563    6.117306
O        2.662515   19.924509    6.359447
168
Int-3.log
Mn        3.417177   15.708189   15.158136
Al        7.467183   17.865144   14.816916
Al        7.445667   13.267047   14.869562
O        5.744229   17.469040   14.932908
O        8.330897   16.349487   14.769989
O        5.732581   13.854626   14.982593
N        7.764861   19.010653   13.331502
N        7.942106   12.042519   13.504232
N        7.926681   19.107538   16.174657
N        8.198005   12.295884   16.317290
C        7.380718   20.279326   13.472875
C        7.832523   12.509332   12.139318
C        5.190321   16.251059   14.941709
C        9.676644   18.260160   19.938311
H       10.126643   18.069162   20.909351
C        6.679828   12.211443   11.389681
C        9.613179   18.832793   11.719838
C        7.432799   17.865219   11.164361
C        8.270491   18.564501   12.050748
C        8.520490   18.781683   17.454756
C        7.452768   20.349934   15.986780
C        8.881294   13.282076   11.605332
C        8.744347   13.767271   10.303359
H        9.537362   14.377392    9.876556
C       10.088924   18.423544   10.474353
H       11.124089   18.624867   10.207999
C        7.553636   15.231669   14.806881
C        8.420867   10.817630   13.738869
C        7.956715   17.480222    9.926970
H        7.317247   16.945712    9.229146
C        7.614459   13.486189    9.549304
H        7.525121   13.872222    8.536670
C        9.905919   18.998900   17.636189
C        9.267307   17.759718    9.574402
H        9.650828   17.455590    8.603671
C        8.711300    9.905689   12.574226
H        7.787781    9.671331   12.035448
H        9.168048    8.975472   12.913441
H        9.378839   10.393790   11.858617
C        6.595495   12.714533   10.090786
H        5.709530   12.504743    9.496862
O        2.705081   15.035016   12.395451
C        7.299311   21.271169   17.170667
H        6.555020   20.859613   17.859974
H        6.976153   22.262926   16.852711
H        8.235227   21.360249   17.727794
C        5.991840   17.499038   11.486011
H        5.778278   17.763466   12.526134
C        5.530300   11.384391   11.949757
H        5.875369   10.901257   12.870884
C        7.730299   18.260657   18.492504
C        7.098512   20.856414   14.727660
H        6.697008   21.861955   14.711598
C        6.099318   16.382091   18.370628
H        6.747292   15.884381   17.639819
H        5.069072   16.088777   18.151951
H        6.365078   15.995695   19.360347
C        9.392384   13.900584   17.732489
C        8.318651   12.999269   17.573609
C        8.333275   18.006806   19.727929
H        7.730305   17.598847   20.535383
C        7.293404   21.176322   12.265908
H        8.299636   21.470173   11.948477
H        6.729706   22.080440   12.499678
H        6.828485   20.660648   11.422515
C       10.454108   18.743035   18.893008
H       11.512979   18.910039   19.060674
C        6.261450   17.907427   18.323927
H        5.928133   18.250281   17.338097
C        8.689742   10.325367   15.023061
H        9.050562    9.306085   15.081919
C        5.776785   15.989624   11.331469
H        5.939000   15.667677   10.297391
H        4.754561   15.721102   11.601548
H        6.463741   15.419789   11.967699
C       10.807941   19.468342   16.497330
H       10.444501   18.976571   15.586594
C       11.614988   18.463505   13.161271
H       11.130833   17.640585   13.700045
H       12.353051   18.927367   13.823193
H       12.154191   18.031218   12.310767
C        7.362387   12.802029   18.584323
C        2.367581   17.534041   15.551853
C        3.003422   17.088017   16.745926
H        3.779713   17.633146   17.264213
C        7.545477   13.469125   19.797564
H        6.824209   13.324749   20.598348
C        8.637214   11.038422   16.229344
C        5.091119   10.275254   10.986072
H        4.622056   10.686893   10.085997
H        4.350328    9.631126   11.470695
H        5.931219    9.648341   10.664951
C        8.615181   14.330485   19.988434
H        8.735706   14.849732   20.936282
C       11.285686   20.715204   12.072223
H       11.938669   20.431151   11.239830
H       11.909849   21.210173   12.824574
H       10.567751   21.450335   11.693221
C        5.380203   18.578549   19.385801
H        5.626920   18.223798   20.392394
H        4.324628   18.346740   19.210897
H        5.490594   19.668570   19.383949
C        2.480389   15.817302   17.099521
H        2.794752   15.211025   17.942522
C        9.516431   14.558788   18.956444
H       10.319456   15.275041   19.104238
C       10.406059   14.144940   16.618078
C        6.121357   11.942308   18.380325
H        6.270239   11.331755   17.482988
C        4.350386   12.288910   12.321440
H        4.634938   13.003133   13.100584
H        3.513056   11.690980   12.699324
H        3.995395   12.852656   11.451701
C       10.446428   15.063362   12.511263
H       10.549346   15.553349   11.535196
H       11.386078   15.216817   13.057312
H        9.648643   15.568228   13.064853
C       10.171929   13.562459   12.365939
H       10.075593   13.145188   13.375090
C        1.443203   16.519381   15.187679
H        0.803835   16.549702   14.312302
C        1.499721   15.456597   16.138631
H        0.902585   14.554489   16.131461
C       10.585618   19.495929   12.683626
H       10.025912   19.843419   13.558797
C       11.359369   12.856806   11.696328
H       11.199503   11.776105   11.614542
H       12.275342   13.019131   12.274849
H       11.528162   13.245383   10.685705
C        3.076407   15.240244   13.481730
C        5.000734   18.275136   10.609423
H        5.100901   19.358963   10.737302
H        3.975084   17.997956   10.874207
H        5.147922   18.047613    9.547035
C        4.897528   12.834457   18.123052
H        4.729173   13.508505   18.972487
H        3.998797   12.220443   17.993875
H        5.030695   13.434380   17.215812
C       12.269795   19.053311   16.694753
H       12.736355   19.599997   17.521838
H       12.849359   19.289060   15.797833
H       12.367602   17.981303   16.891108
C        5.862828   10.988891   19.552741
H        6.743647   10.383643   19.795595
H        5.039153   10.310108   19.309413
H        5.576034   11.533064   20.459133
C       10.748932   20.985581   16.265708
H        9.766397   21.323932   15.927467
H       11.474036   21.275367   15.495679
H       11.004787   21.526531   17.184609
C        2.616765   18.833379   14.844838
H        3.687459   19.062398   14.842094
H        2.081805   19.663973   15.322304
H        2.284592   18.774901   13.803321
C        6.194607   15.183296   14.901224
C        9.117508   10.327846   17.470325
H        9.816021   10.950507   18.035173
H        9.602142    9.385445   17.212401
H        8.271459   10.115736   18.132072
C       11.007274   15.551358   16.651103
H       10.222800   16.312272   16.697974
H       11.588246   15.721229   15.737069
H       11.685514   15.688453   17.502654
C       11.517526   13.087181   16.621655
H       12.049480   13.086749   17.580436
H       12.246171   13.300192   15.831118
H       11.128251   12.079098   16.446806
H        9.875507   14.068672   15.663197
168
Int-4.log
Mn        3.623379   19.194477    4.482132
Al        0.190642   18.529300    6.084539
Al        2.347118   15.297364    5.597250
O        3.021717   16.311883    4.223012
O        1.572943   17.989404    7.036480
N       -1.065498   18.589472    7.554834
O        1.117680   20.163573    5.506633
N        1.505986   13.609750    5.221512
N        3.808986   14.545231    6.637963
N       -1.204504   18.857112    4.737633
C        1.771348   17.142542    5.909519
C       -2.392213   18.536421    7.457814
C        5.249444   16.161811    7.856318
C        0.591757   13.461915    4.110950
C       -0.498148   18.651294    8.886061
C       -2.514105   18.687277    4.965514
C       -0.797017   13.545924    4.316855
C       -1.416385   13.898922    5.662801
H       -0.625612   13.882063    6.421508
C        5.014377   15.342004    6.738604
C       -0.846449   19.516252    3.493686
C        1.733635   12.513891    5.970312
C       -3.067436   18.480077    6.231602
H       -4.143665   18.367429    6.276876
C       -1.985097   15.320383    5.619143
H       -1.187881   16.047325    5.431288
H       -2.476786   15.577405    6.563489
H       -2.729840   15.421232    4.819757
C        3.767234   13.340305    7.185125
C        4.372445   16.152021    9.101820
H        3.573822   15.418753    8.946701
C       -0.549509   16.085313    9.024504
H       -0.947900   16.220412    8.015267
C       -0.855646   20.930879    3.481605
C        0.787062   15.346474    8.886809
H        1.479839   15.968476    8.313450
H        0.653031   14.377656    8.385574
H        1.230811   15.148454    9.870615
C       -0.313039   17.466089    9.622256
C        2.718512   12.426204    6.951518
H        2.776667   11.490048    7.493345
C        1.122699   13.195442    2.829617
C       -1.646590   13.314856    3.231486
H       -2.722763   13.378773    3.374868
C       -0.212432   21.185858    8.608988
H       -0.601687   20.943256    7.614997
C       -0.601400   17.273732    2.251739
H       -0.886573   16.886764    3.236894
C        5.928400   15.277912    5.668030
C        0.231541   12.939115    1.787350
H        0.616099   12.717170    0.796864
C       -1.143086   12.990503    1.982103
H       -1.818792   12.791918    1.154106
C       -0.134123   19.898290    9.416756
C       -1.308683   21.759423    4.679778
H       -1.322582   21.107557    5.557410
C       -0.518673   18.789313    2.339502
C        0.745446   16.652424    1.874105
H        1.100155   17.040314    0.910743
H        0.632486   15.569022    1.774100
H        1.511908   16.842289    2.628584
C        6.386654   16.973042    7.843431
H        6.571194   17.633860    8.686358
C       -3.242830   18.559686    8.704130
H       -3.013078   17.714681    9.357468
H       -4.302879   18.537543    8.448794
H       -3.033644   19.464418    9.283362
C        0.917239   11.265909    5.729409
H       -0.139572   11.444626    5.941672
H        1.268606   10.450941    6.362890
H        0.983824   10.955349    4.682791
C        5.184848   15.707829   10.328611
H        5.717516   14.765626   10.160858
H        4.523767   15.580958   11.193106
H        5.931954   16.463166   10.596468
C        2.750957   17.457916    4.911186
C       -0.491576   21.589147    2.309512
H       -0.494836   22.676064    2.285965
C        0.168847   17.565774   10.926215
H        0.311991   16.659093   11.510706
C        7.275626   16.957663    6.780148
H        8.152759   17.599846    6.793054
C       -2.739055   22.278153    4.472590
H       -2.796346   22.918268    3.584502
H       -3.058990   22.870774    5.336824
H       -3.456294   21.461179    4.343600
C       -2.510589   12.914292    6.096128
H       -3.391448   12.983924    5.448611
H       -2.837683   13.144467    7.116027
H       -2.171127   11.873662    6.076874
C       -0.155789   19.498244    1.188174
H        0.100854   18.945682    0.287305
C       -1.553801   15.243001    9.819293
H       -1.710139   14.276914    9.324118
H       -2.529606   15.731705    9.911817
H       -1.190031   15.036437   10.832102
C       -0.131745   20.882447    1.167912
H        0.150956   21.412817    0.262239
C       -3.496164   18.715399    3.817035
H       -3.259346   19.482848    3.079056
H       -4.513381   18.867570    4.181145
H       -3.457078   17.747353    3.304985
C        7.054685   16.098520    5.711148
H        7.776567   16.056687    4.898146
C        3.711399   17.507520    9.374641
H        4.467791   18.285156    9.529259
H        3.100849   17.446263   10.284278
H        3.059827   17.818901    8.551404
C       -0.365475   22.925297    4.993939
H        0.663703   22.577694    5.113452
H       -0.675128   23.411167    5.927113
H       -0.387192   23.690564    4.209908
C        5.779571   14.274723    4.530939
H        4.784157   13.825410    4.600256
C        4.869731   12.861670    8.096811
H        5.825839   13.336054    7.871933
H        4.975457   11.777304    8.031235
H        4.608700   13.114068    9.130681
C        2.626478   13.206810    2.566593
H        3.052132   14.012442    3.175807
C       -1.668773   16.836337    1.236244
H       -2.638241   17.312109    1.414083
H       -1.801867   15.749657    1.279717
H       -1.362800   17.093608    0.215537
C        0.490094   18.796603   11.484764
H        0.864697   18.854158   12.503381
C        1.185132   21.788902    8.418977
H        1.602817   22.124248    9.375312
H        1.139510   22.654558    7.748737
H        1.873137   21.055315    7.987615
C        0.354207   19.947765   10.724760
H        0.636662   20.908441   11.149809
C        2.206039   19.882810    5.034356
C       -1.175031   22.201687    9.234117
H       -2.186147   21.791264    9.333880
H       -1.236106   23.102516    8.612873
H       -0.839209   22.508222   10.231223
C        2.975306   13.539265    1.112379
H        2.713439   12.722478    0.429704
H        4.053475   13.701373    1.022406
H        2.470652   14.449616    0.773964
C        3.300604   11.888240    2.970743
H        3.223816   11.690420    4.044121
H        4.367469   11.917266    2.719161
H        2.852920   11.045148    2.430730
C        4.140515   18.404272    2.541713
H        3.720955   17.466801    2.203376
C        5.321210   18.544254    3.317502
H        5.985298   17.749002    3.630056
C        5.483776   19.929988    3.630152
C        4.390246   20.623589    3.061216
H        4.211335   21.688658    3.145844
C        3.554140   19.680313    2.385736
H        2.627627   19.901377    1.869517
C        5.887664   14.917637    3.146782
H        5.090559   15.654034    3.009760
H        5.796345   14.149494    2.369585
H        6.855496   15.410330    2.998556
C        6.800616   13.139777    4.692429
H        7.825555   13.521141    4.618704
H        6.665382   12.384753    3.909343
H        6.700293   12.641470    5.663048
C        6.638761   20.533490    4.375026
H        6.342692   21.453960    4.886600
H        7.455581   20.776303    3.686118
H        7.026940   19.838412    5.126278
C        4.322690   19.326569    6.114580
O        4.817820   19.537147    7.138063
168
Int-5.log
Mn        1.697587    2.098079   -1.246071
Al       -1.560763    1.586857    0.502988
Al        0.863689   -2.082056    0.144745
O        1.597592   -0.780291   -0.792270
O       -0.532584   -1.140898    0.622045
N       -2.571965    1.687514    2.135959
O       -0.446946    3.139775    0.361475
N        0.271671   -3.799154   -0.472888
N        2.241065   -2.750744    1.290137
N       -2.986194    2.154497   -0.667928
C       -0.284377    0.183294    0.166180
C       -3.879994    1.968360    2.180794
C        3.439450   -1.054440    2.643208
C       -0.571680   -3.902134   -1.642193
C       -1.917482    1.467537    3.409504
C       -4.262552    2.245478   -0.285164
C       -1.968520   -4.003941   -1.504795
C       -2.684404   -3.835951   -0.171094
H       -1.931927   -3.844729    0.624586
C        3.409960   -1.935485    1.552613
C       -2.682556    2.559745   -2.025831
C        0.520173   -4.923074    0.210027
C       -4.682112    2.141317    1.046609
H       -5.739997    2.284250    1.227052
C       -3.373003   -2.464702   -0.127174
H       -2.621290   -1.673115   -0.202460
H       -3.914984   -2.338033    0.817662
H       -4.097886   -2.366773   -0.945281
C        2.239581   -3.991723    1.777488
C        2.233447   -0.816613    3.534873
H        1.458439   -1.540485    3.259590
C       -2.475830   -1.034379    3.202695
H       -2.393703   -0.820211    2.133752
C       -2.435813    3.925777   -2.279506
C       -1.648617   -2.301344    3.437561
H       -0.589969   -2.119081    3.233995
H       -1.989829   -3.089097    2.756423
H       -1.753168   -2.687151    4.458533
C       -1.923735    0.169020    3.960423
C        1.361435   -4.988580    1.328985
H        1.440912   -5.953745    1.813462
C        0.037854   -3.905807   -2.912840
C       -2.732157   -4.205560   -2.657344
H       -3.812599   -4.295386   -2.568942
C       -1.220873    3.942622    3.486555
H       -1.709181    3.935220    2.506815
C       -2.860745    0.124678   -2.829803
H       -3.082480   -0.028391   -1.768331
C        4.514325   -2.060858    0.688748
C       -0.768119   -4.115605   -4.032593
H       -0.317260   -4.135330   -5.020148
C       -2.140911   -4.284691   -3.909253
H       -2.751486   -4.451263   -4.792786
C       -1.347491    2.553202    4.096738
C       -2.432428    4.988705   -1.185173
H       -2.431782    4.480991   -0.217359
C       -2.678687    1.615008   -3.066664
C       -1.560905   -0.625522   -3.143206
H       -1.276541   -0.491828   -4.195014
H       -1.694817   -1.695358   -2.966739
H       -0.744038   -0.267176   -2.509307
C        4.608980   -0.329503    2.879025
H        4.642202    0.365086    3.714783
C       -4.564814    2.172724    3.512700
H       -4.276480    1.429610    4.256553
H       -5.648780    2.162021    3.390161
H       -4.274552    3.151386    3.910487
C       -0.105090   -6.224231   -0.233703
H       -1.185274   -6.210335   -0.066294
H        0.322148   -7.061461    0.319111
H        0.049316   -6.385235   -1.304127
C        2.544640   -1.018540    5.022009
H        2.952720   -2.015143    5.226326
H        1.629581   -0.895977    5.612266
H        3.270298   -0.281736    5.384029
C        0.864118    0.378547   -0.563062
C       -2.222947    4.324016   -3.600436
H       -2.041066    5.374303   -3.815280
C       -1.425036    0.005854    5.253829
H       -1.438108   -0.981019    5.708706
C        5.715573   -0.459565    2.055856
H        6.615030    0.117234    2.253574
C       -3.688145    5.869097   -1.252464
H       -3.767078    6.368206   -2.225231
H       -3.649953    6.644955   -0.480096
H       -4.604453    5.290838   -1.095750
C       -3.699477   -4.949512    0.114999
H       -4.550057   -4.904351   -0.574069
H       -4.098163   -4.838679    1.129306
H       -3.262911   -5.950597    0.032386
C       -2.468799    2.067096   -4.371740
H       -2.467661    1.347444   -5.187059
C       -3.948182   -1.304321    3.546330
H       -4.277057   -2.245958    3.091711
H       -4.613647   -0.516815    3.179934
H       -4.087961   -1.393595    4.630708
C       -2.251030    3.409170   -4.644196
H       -2.090614    3.741186   -5.666470
C       -5.339941    2.477794   -1.317253
H       -5.123503    3.343053   -1.946935
H       -6.310719    2.614004   -0.839378
H       -5.395057    1.610526   -1.983242
C        5.659062   -1.313572    0.963230
H        6.520034   -1.397541    0.303550
C        1.673418    0.587670    3.280584
H        2.440888    1.350155    3.458516
H        0.830966    0.786990    3.946769
H        1.327206    0.689577    2.246283
C       -1.172945    5.861849   -1.242068
H       -0.264447    5.253023   -1.253660
H       -1.132344    6.517265   -0.365437
H       -1.167223    6.503625   -2.130620
C        4.496159   -2.947603   -0.548968
H        3.548639   -3.497442   -0.567114
C        3.262254   -4.389812    2.811827
H        4.267164   -4.376398    2.378347
H        3.056722   -5.390529    3.194114
H        3.268839   -3.677489    3.641544
C        1.537453   -3.685204   -3.072733
H        1.849302   -2.982628   -2.291065
C       -4.023397   -0.462908   -3.638990
H       -4.973502    0.042506   -3.432739
H       -4.141970   -1.525760   -3.399653
H       -3.837602   -0.390567   -4.716542
C       -0.907469    1.078266    5.970575
H       -0.528831    0.928254    6.978426
C        0.256793    4.290879    3.261691
H        0.788625    4.373688    4.216836
H        0.347900    5.248747    2.738448
H        0.758526    3.528579    2.658783
C       -0.849986    2.333009    5.383772
H       -0.409829    3.162591    5.932242
C        0.523534    2.853114   -0.349981
C       -1.901867    5.020016    4.339221
H       -2.962739    4.804085    4.505333
H       -1.830099    5.994415    3.844751
H       -1.425813    5.113436    5.321606
C        1.901315   -3.028998   -4.407499
H        1.779347   -3.717477   -5.251699
H        2.949622   -2.715331   -4.393017
H        1.287201   -2.142030   -4.596403
C        2.324065   -4.988871   -2.884271
H        2.192330   -5.406423   -1.880602
H        3.396375   -4.815600   -3.032143
H        2.001222   -5.741502   -3.613527
C        1.867696    1.065568   -3.153969
H        1.540431    0.038830   -3.255297
C        3.152062    1.468511   -2.723683
H        3.983872    0.813324   -2.495306
C        3.162703    2.899558   -2.614569
C        1.871275    3.349039   -2.979528
H        1.546903    4.383408   -2.983006
C        1.062773    2.220247   -3.308922
H        0.025657    2.244788   -3.614315
C        4.552894   -2.083094   -1.814799
H        3.702366   -1.392333   -1.835833
H        4.530291   -2.711995   -2.713116
H        5.479295   -1.497112   -1.845855
C        5.621708   -3.988246   -0.534666
H        6.608672   -3.513367   -0.561919
H        5.545850   -4.643161   -1.410079
H        5.579734   -4.618062    0.360960
C        4.345550    3.755572   -2.266860
H        4.023605    4.718652   -1.859756
H        4.960422    3.951360   -3.152997
H        4.980997    3.271010   -1.519237
C        2.850569    2.059622    0.108555
O        3.634843    2.099440    0.958111
168
Int-6.log
Mn        2.249072    1.655742   -1.478184
Al       -1.694506    1.468495    0.608042
Al        0.769448   -2.258669    0.159850
O        1.303638   -0.765395   -0.652913
O       -0.737180   -1.551017    0.801918
N       -2.686494    1.845819    2.194933
O       -0.249623    2.395073   -0.010134
N        0.307671   -3.958880   -0.542742
N        2.259400   -2.826620    1.179264
N       -3.021818    2.120143   -0.611483
C       -0.676880   -0.207854    0.514780
C       -3.972011    2.220226    2.203210
C        3.262560   -0.954239    2.446302
C       -0.576338   -4.054489   -1.681274
C       -2.033488    1.680516    3.472773
C       -4.286111    2.377482   -0.276748
C       -1.961402   -4.221081   -1.495444
C       -2.634185   -4.159935   -0.128863
H       -1.853745   -4.100048    0.637241
C        3.355777   -1.911958    1.425888
C       -2.590406    2.497523   -1.940897
C        0.692697   -5.092906    0.057901
C       -4.746721    2.370837    1.047692
H       -5.789885    2.620607    1.196372
C       -3.477302   -2.881570   -0.013991
H       -2.848155   -1.997812   -0.145846
H       -3.940623   -2.820731    0.978630
H       -4.280576   -2.872754   -0.761156
C        2.402633   -4.087223    1.590717
C        1.983051   -0.722348    3.234388
H        1.156078   -1.206278    2.701067
C       -2.656923   -0.813128    3.402099
H       -2.558164   -0.677019    2.321165
C       -2.208195    3.835766   -2.166896
C       -1.910828   -2.108276    3.736091
H       -0.833687   -1.997797    3.581478
H       -2.259311   -2.907519    3.073299
H       -2.088779   -2.432724    4.768515
C       -2.047640    0.409725    4.083688
C        1.595654   -5.138515    1.127345
H        1.789359   -6.116012    1.551526
C       -0.013589   -3.963104   -2.969850
C       -2.757708   -4.394198   -2.630829
H       -3.829857   -4.532783   -2.510314
C       -1.319186    4.141259    3.385442
H       -2.027602    4.146886    2.548706
C       -2.843210    0.070676   -2.728764
H       -3.076872   -0.063017   -1.666339
C        4.498551   -2.002594    0.609935
C       -0.850570   -4.152630   -4.069737
H       -0.436450   -4.102313   -5.072542
C       -2.209843   -4.385490   -3.905208
H       -2.846294   -4.532548   -4.773751
C       -1.416606    2.788379    4.078912
C       -2.172347    4.889002   -1.063923
H       -2.464746    4.410211   -0.122846
C       -2.542616    1.541838   -2.966298
C       -1.612890   -0.787214   -3.043301
H       -1.377194   -0.760101   -4.114686
H       -1.807207   -1.828691   -2.775824
H       -0.731170   -0.442182   -2.492770
C        4.382894   -0.165563    2.712487
H        4.333902    0.579335    3.501557
C       -4.639433    2.567883    3.512672
H       -4.415545    1.847095    4.300606
H       -5.720278    2.641618    3.384432
H       -4.266260    3.540696    3.853639
C        0.147833   -6.413182   -0.428140
H       -0.919864   -6.489339   -0.205849
H        0.665316   -7.243005    0.054078
H        0.253310   -6.504605   -1.512456
C        2.052029   -1.345621    4.633362
H        2.181580   -2.433180    4.587766
H        1.130759   -1.137280    5.189550
H        2.891620   -0.929171    5.202251
C        0.403663    0.176025   -0.209310
C       -1.833825    4.202200   -3.458903
H       -1.537764    5.230495   -3.654869
C       -1.488195    0.297091    5.358072
H       -1.500673   -0.665109    5.862897
C        5.542667   -0.285594    1.963198
H        6.397834    0.348708    2.178386
C       -3.163964    6.028841   -1.333075
H       -2.916699    6.556362   -2.261150
H       -3.132166    6.760092   -0.518232
H       -4.195256    5.670094   -1.419400
C       -3.506100   -5.388982    0.159776
H       -4.364108   -5.438142   -0.519827
H       -3.900540   -5.336998    1.180002
H       -2.956107   -6.330535    0.060500
C       -2.164115    1.959888   -4.245055
H       -2.130065    1.232337   -5.053168
C       -4.148486   -0.973600    3.728156
H       -4.531028   -1.904073    3.293352
H       -4.752762   -0.154639    3.327046
H       -4.309323   -1.019677    4.812165
C       -1.820190    3.278837   -4.496927
H       -1.523795    3.585650   -5.496316
C       -5.280316    2.750771   -1.347893
H       -5.018068    3.708995   -1.804590
H       -6.286984    2.820484   -0.933934
H       -5.269551    2.009318   -2.151455
C        5.586088   -1.181167    0.904506
H        6.476694   -1.231693    0.282534
C        1.645535    0.770464    3.314470
H        2.345476    1.311867    3.961124
H        0.644984    0.901732    3.732108
H        1.674425    1.235256    2.324061
C       -0.755136    5.444410   -0.869353
H       -0.056740    4.634261   -0.640681
H       -0.745040    6.162847   -0.040703
H       -0.409729    5.973662   -1.765804
C        4.552866   -2.881151   -0.633519
H        3.682573   -3.548082   -0.633069
C        3.522707   -4.449523    2.532767
H        4.464731   -4.529662    1.980559
H        3.321923   -5.410679    3.009084
H        3.665050   -3.680810    3.295488
C        1.466610   -3.659043   -3.172120
H        1.807470   -3.076925   -2.308547
C       -4.052269   -0.420764   -3.533240
H       -4.966062    0.129666   -3.283941
H       -4.230023   -1.483400   -3.331102
H       -3.881334   -0.311790   -4.610332
C       -0.902342    1.388137    5.988815
H       -0.468649    1.274536    6.978918
C        0.086414    4.344095    2.800877
H        0.845179    4.287297    3.590157
H        0.163306    5.328903    2.326160
H        0.322900    3.592523    2.040373
C       -0.851212    2.615330    5.344105
H       -0.364622    3.456470    5.831206
C        0.687457    1.591134   -0.505419
C       -1.698120    5.303589    4.310061
H       -2.677827    5.152102    4.777084
H       -1.732133    6.238437    3.741415
H       -0.964272    5.439014    5.111915
C        1.727087   -2.788076   -4.404299
H        1.540257   -3.327292   -5.339707
H        2.774922   -2.471022   -4.418091
H        1.102565   -1.888304   -4.391400
C        2.305304   -4.942221   -3.219929
H        2.233345   -5.509550   -2.285702
H        3.362924   -4.704454   -3.382486
H        1.974982   -5.591172   -4.039568
C        2.828674    1.191842   -3.507996
H        3.014462    0.175881   -3.840728
C        3.791855    2.061715   -2.952850
H        4.847046    1.851257   -2.825138
C        3.125772    3.280112   -2.573088
C        1.760604    3.134176   -2.910566
H        0.987748    3.874151   -2.739364
C        1.564229    1.840834   -3.489678
H        0.625972    1.442627   -3.855006
C        4.454449   -1.991328   -1.881458
H        3.548722   -1.374366   -1.855590
H        4.449466   -2.602787   -2.792480
H        5.310983   -1.309838   -1.938975
C        5.802108   -3.766770   -0.692374
H        6.716356   -3.169275   -0.774371
H        5.759568   -4.422140   -1.569301
H        5.897905   -4.399855    0.196649
C        3.774259    4.511800   -2.011891
H        3.032877    5.137527   -1.504969
H        4.237562    5.110336   -2.805406
H        4.550869    4.260140   -1.282929
C        3.253332    2.028869   -0.063148
O        3.923597    2.419102    0.807256
93
TS-1.log
Mn        3.366321   18.384571    3.354296
O        1.143677   20.101649    4.234355
C        2.022554   19.431432    3.895048
C        3.328458   16.908161    1.801152
H        2.934585   15.914504    1.973750
C        4.671167   17.317639    2.021879
C        4.763485   18.712235    1.728955
C        3.474507   19.153611    1.345341
H        3.215097   20.168269    1.068635
C        2.582865   18.036453    1.388057
H        1.526878   18.052863    1.150060
C        6.013667   19.542234    1.760935
H        5.782893   20.594258    1.950999
H        6.539428   19.478932    0.801955
H        6.698554   19.199951    2.542176
C        4.507261   19.108187    4.522466
O        5.276447   19.564304    5.255070
C        2.887643   17.065535    4.577292
O        2.706245   15.865353    4.719864
H        5.489275   16.684535    2.342887
Al        2.248278   17.007040    6.656789
N        3.134172   15.852992    7.928946
N        0.483831   16.267800    6.969667
C        2.560382   14.827863    8.564762
C        1.205477   14.500252    8.440618
H        0.862866   13.650530    9.018098
C        0.218495   15.223227    7.754012
C        3.378973   14.007380    9.530099
H        4.318722   13.685647    9.075298
H        2.821352   13.132275    9.865912
H        3.642447   14.611981   10.404599
C       -1.213956   14.806893    7.978229
H       -1.726681   14.620628    7.032559
H       -1.760535   15.615116    8.475382
H       -1.266988   13.911747    8.598764
C        4.487387   16.221184    8.281456
C        5.571418   15.726446    7.535127
C        6.857842   16.141499    7.886660
H        7.708082   15.767850    7.320595
C        7.070396   17.024640    8.934173
H        8.079055   17.341120    9.185640
C        5.987990   17.506640    9.657364
H        6.158099   18.204797   10.473636
C        4.684934   17.114775    9.352548
C        5.398331   14.763782    6.368298
H        4.327742   14.597242    6.216736
C        5.956654   15.360877    5.070567
H        5.525007   16.344411    4.864082
H        5.723667   14.705304    4.223961
H        7.046299   15.471267    5.121347
C        6.055915   13.406774    6.651722
H        5.648064   12.929604    7.549111
H        7.137171   13.513025    6.795674
H        5.897234   12.725097    5.809454
C        3.527470   17.683408   10.164651
H        2.616699   17.137047    9.894755
C        3.732690   17.502783   11.673229
H        3.913317   16.454571   11.935029
H        2.846011   17.841213   12.219478
H        4.584649   18.086959   12.037280
C        3.299016   19.161212    9.821948
H        3.104328   19.298816    8.752183
H        4.179717   19.761162   10.077343
H        2.444235   19.559234   10.381395
C       -0.618604   16.985245    6.367708
C       -1.121986   18.129152    7.015939
C       -2.185792   18.812600    6.426088
H       -2.585028   19.698462    6.914731
C       -2.736808   18.387429    5.226547
H       -3.566228   18.931457    4.782869
C       -2.212086   17.273287    4.588407
H       -2.634139   16.953191    3.638464
C       -1.144895   16.557158    5.133451
C       -0.539397   18.666028    8.317238
H        0.278932   18.005752    8.628680
C        0.046208   20.068926    8.110573
H        0.787290   20.074399    7.304178
H        0.528885   20.423795    9.027888
H       -0.737503   20.787096    7.845328
C       -1.573797   18.666937    9.449146
H       -1.978131   17.664944    9.629336
H       -2.415845   19.328373    9.217371
H       -1.119846   19.021010   10.380978
C       -0.588130   15.369141    4.357895
H        0.261737   14.962113    4.914293
C       -1.626315   14.253352    4.178332
H       -1.995999   13.866384    5.133251
H       -1.186896   13.414502    3.628298
H       -2.492299   14.606946    3.607413
C       -0.065786   15.815989    2.985901
H        0.649824   16.637182    3.079968
H       -0.887433   16.151087    2.341742
H        0.434715   14.981646    2.481798
95
TS-2.log
Al        0.793737    0.665487    0.495430
O        0.072858   -0.623835   -0.486811
N        2.669215    0.484928    0.309726
N        0.699815    2.539337    0.294539
C       -1.018722   -0.376616    0.249958
C       -0.594292    3.155814    0.090149
C        3.516449    1.509633    0.382666
C        3.185178   -0.827266   -0.019807
C        3.400247   -1.143160   -1.375141
C       -1.125588    3.214568   -1.210463
C       -2.521838    4.301509    0.960269
H       -3.074822    4.719373    1.798162
C        3.103710   -0.166222   -2.506740
H        2.860829    0.808538   -2.068165
C       -1.295208    3.678579    1.194818
C       -3.057758    4.379702   -0.318144
H       -4.018633    4.861022   -0.477983
C        1.881450   -0.626756   -3.313240
H        2.084144   -1.581350   -3.812186
H        1.639976    0.109638   -4.089472
H        1.006486   -0.762891   -2.669819
C        3.411014   -1.768706    0.997022
C       -0.413121    2.631879   -2.424770
H        0.539349    2.200565   -2.093633
C       -0.786410    3.573766    2.628837
H        0.116756    2.952345    2.625615
C       -2.367508    3.828369   -1.387553
H       -2.796875    3.878379   -2.385377
C        3.886834   -3.030583    0.634486
H        4.067376   -3.772595    1.408823
C        3.094641    2.847559    0.439671
H        3.876911    3.595450    0.477133
C        3.871046   -2.418061   -1.685723
H        4.035782   -2.685107   -2.726871
C        4.119412   -3.356194   -0.692737
H        4.483510   -4.345467   -0.956178
C        1.787871    3.324284    0.290082
C        3.135634   -1.476542    2.464682
H        2.761249   -0.449821    2.542972
C       -0.086894    3.713427   -3.462476
H       -1.000637    4.160259   -3.869590
H        0.470465    3.279024   -4.299064
H        0.516612    4.523053   -3.037634
C        4.999549    1.251753    0.332573
H        5.292039    0.936727   -0.674345
H        5.276352    0.440299    1.010606
H        5.558266    2.151714    0.592265
C        4.313929    0.038163   -3.426484
H        5.202470    0.361463   -2.872789
H        4.090710    0.798875   -4.181839
H        4.573135   -0.884102   -3.957398
C       -1.237449    1.504071   -3.056542
H       -1.452734    0.716181   -2.330768
H       -0.693786    1.054155   -3.893890
H       -2.191326    1.881869   -3.442247
C        1.633167    4.803670    0.043288
H        1.396782    4.963644   -1.014648
H        2.559515    5.331683    0.272154
H        0.812971    5.237648    0.615582
C       -0.407437    4.941437    3.213717
H        0.403969    5.422807    2.659687
H       -0.079318    4.830724    4.252548
H       -1.267742    5.620094    3.206241
C       -1.820991    2.894125    3.536055
H       -1.387556    2.693387    4.521372
H       -2.166924    1.946307    3.116671
H       -2.697663    3.534096    3.684300
C        2.052091   -2.415470    3.013064
H        1.754713   -2.112267    4.022607
H        2.418896   -3.446481    3.067378
H        1.158357   -2.425225    2.379872
C        4.409410   -1.565465    3.313730
H        4.188838   -1.326752    4.359485
H        5.180024   -0.869798    2.963916
H        4.835084   -2.574561    3.285393
O       -0.603103   -0.122120    3.197528
C        0.047608    0.170151    2.286394
Mn       -2.676604   -1.140470    0.193375
O       -2.361678   -1.858979   -2.630480
C       -2.468833   -1.589778   -1.508739
C       -3.645577    0.666156    0.875546
H       -3.157019    1.631998    0.844169
C       -3.609877   -0.263091    1.946921
C       -4.352732   -1.418874    1.557873
C       -4.844390   -1.195388    0.250105
H       -5.441765   -1.890873   -0.326706
C       -4.393979    0.089353   -0.180687
H       -4.595006    0.548263   -1.140522
C       -4.627538   -2.618696    2.417210
H       -4.794924   -3.510637    1.806604
H       -5.520782   -2.456211    3.030719
H       -3.790621   -2.823003    3.091454
C       -1.891949   -2.625702    0.766077
O       -1.358694   -3.567956    1.181432
H       -3.112448   -0.135369    2.899784
168
TS-3.log
Mn        3.400321   18.870149    3.975050
Al       -0.314078   18.565508    6.147711
Al        2.550242   14.963896    5.590310
O        3.435816   16.286168    4.746205
O        0.069337   16.912392    5.891339
N       -1.231146   18.896065    7.765925
O        1.275133   19.356469    5.953978
N        1.997001   13.219776    5.012147
N        3.861991   14.343605    6.843573
N       -1.546524   19.404842    4.989229
C        1.328314   16.487507    5.539017
C       -2.524151   19.246373    7.797880
C        4.899237   16.117229    8.226502
C        1.153979   13.123128    3.843140
C       -0.556153   18.709127    9.031475
C       -2.805112   19.673784    5.343929
C       -0.232587   12.924073    3.982936
C       -0.945453   12.917649    5.330691
H       -0.188202   12.884799    6.122394
C        4.973056   15.221395    7.151660
C       -1.127943   19.790171    3.658011
C        2.303532   12.095366    5.670613
C       -3.278559   19.538931    6.656934
H       -4.322690   19.774856    6.818303
C       -1.746272   14.215285    5.511901
H       -1.101344   15.099948    5.494499
H       -2.280283   14.200308    6.471211
H       -2.497912   14.313663    4.717856
C        3.918451   13.096828    7.307522
C        3.624483   16.325684    9.025160
H        2.886812   15.587651    8.689825
C       -1.195603   16.212543    9.010935
H       -1.657246   16.509439    8.063795
C       -0.605581   21.084108    3.472266
C       -0.107499   15.184263    8.675131
H        0.607879   15.607075    7.963639
H       -0.554496   14.294429    8.216179
H        0.429652   14.866246    9.577189
C       -0.576068   17.447379    9.654597
C        3.122784   12.054904    6.805724
H        3.254789   11.084133    7.267465
C        1.750768   13.247133    2.570550
C       -0.997502   12.771725    2.823653
H       -2.069224   12.609198    2.912216
C        0.188956   21.167831    8.933526
H       -0.400447   21.127183    8.010863
C       -1.679586   17.436639    2.783703
H       -1.917573   17.283135    3.841976
C        6.120513   15.152157    6.338452
C        0.940669   13.089877    1.445246
H        1.378133   13.170429    0.455124
C       -0.419507   12.836553    1.565692
H       -1.030827   12.711195    0.675856
C        0.093674   19.810637    9.618939
C       -0.371514   22.050742    4.627788
H       -0.567564   21.516077    5.563008
C       -1.270754   18.890246    2.588239
C       -0.501061   16.513190    2.445917
H       -0.232046   16.595180    1.385110
H       -0.764932   15.469297    2.644393
H        0.381767   16.754290    3.046465
C        6.020653   16.895880    8.520502
H        5.976342   17.599441    9.348636
C       -3.222526   19.370245    9.128317
H       -3.154579   18.437921    9.694841
H       -4.272195   19.630394    8.990290
H       -2.742590   20.142418    9.737609
C        1.771866   10.770284    5.179253
H        0.698794   10.688996    5.370285
H        2.276285    9.945960    5.684684
H        1.913970   10.670774    4.099875
C        3.825106   16.122624   10.530782
H        4.215083   15.124285   10.759759
H        2.871567   16.246234   11.056769
H        4.526271   16.856222   10.944205
C        2.363585   17.180959    4.983621
C       -0.305454   21.488572    2.170760
H        0.088849   22.488078    2.001441
C        0.024627   17.327909   10.909800
H        0.013828   16.363814   11.413687
C        7.177179   16.804469    7.763535
H        8.038466   17.421573    8.004118
C       -1.334363   23.243598    4.566948
H       -1.195979   23.814326    3.641623
H       -1.154422   23.922213    5.407748
H       -2.382298   22.927332    4.611446
C       -1.870285   11.705479    5.508043
H       -2.734365   11.762767    4.837051
H       -2.257272   11.676048    6.532067
H       -1.365463   10.754219    5.309409
C       -0.968095   19.348644    1.304249
H       -1.081233   18.673167    0.459352
C       -2.281279   15.581038    9.891138
H       -2.742171   14.735064    9.369811
H       -3.075889   16.291787   10.142663
H       -1.866287   15.201586   10.831543
C       -0.504728   20.639338    1.090508
H       -0.272323   20.975157    0.083522
C       -3.781255   20.171934    4.308733
H       -3.420884   21.093059    3.842984
H       -4.759003   20.355320    4.755103
H       -3.886095   19.436985    3.505351
C        7.215374   15.946929    6.672541
H        8.109885   15.906094    6.054864
C        3.059412   17.720530    8.729650
H        3.764069   18.501731    9.038688
H        2.122970   17.877463    9.270435
H        2.870616   17.844814    7.658595
C        1.084448   22.529057    4.678862
H        1.779145   21.684753    4.727501
H        1.240109   23.156580    5.564105
H        1.336643   23.135326    3.800436
C        6.193241   14.289952    5.084511
H        5.251518   13.738403    4.989215
C        4.922094   12.742570    8.376604
H        5.940626   12.810737    7.982319
H        4.753796   11.729672    8.745101
H        4.861354   13.448647    9.209501
C        3.242521   13.533852    2.416400
H        3.515921   14.283996    3.169976
C       -2.915626   17.053031    1.962133
H       -3.783791   17.678972    2.197138
H       -3.187597   16.010962    2.162646
H       -2.724453   17.141277    0.886802
C        0.641505   18.410895   11.521414
H        1.102758   18.295002   12.498707
C        1.639728   21.476777    8.540567
H        2.283385   21.529664    9.426350
H        1.696339   22.442922    8.026204
H        2.038171   20.712305    7.867060
C        0.686435   19.635858   10.870363
H        1.194464   20.474779   11.340132
C        2.188879   19.039708    5.117115
C       -0.395967   22.290049    9.799474
H       -1.436033   22.089527   10.079774
H       -0.370478   23.239632    9.254821
H        0.177680   22.424742   10.723054
C        3.601136   14.148718    1.060872
H        3.535914   13.415079    0.248531
H        4.631730   14.517325    1.086773
H        2.948421   14.991757    0.812494
C        4.091403   12.276357    2.651201
H        3.981975   11.881851    3.665768
H        5.153503   12.500481    2.498401
H        3.809557   11.487371    1.943456
C        3.594027   17.982469    2.011578
H        3.424037   16.922239    1.872324
C        4.823298   18.572638    2.356387
H        5.770339   18.058501    2.471322
C        4.599530   19.978796    2.585463
C        3.225719   20.226359    2.353020
H        2.737362   21.189461    2.442525
C        2.594967   18.994857    2.008246
H        1.544715   18.855540    1.792907
C        6.333693   15.175889    3.838659
H        5.506646   15.892828    3.791376
H        6.332100   14.559488    2.930342
H        7.279142   15.731147    3.857526
C        7.319075   13.251922    5.157309
H        8.301157   13.732491    5.230043
H        7.321085   12.628351    4.256017
H        7.207036   12.589370    6.022961
C        5.650683   21.004813    2.893329
H        5.205750   21.881422    3.374106
H        6.153638   21.338547    1.977950
H        6.414461   20.606028    3.568218
C        4.704892   18.981152    5.186526
O        5.578582   19.139616    5.931973
172
TS-4.log
Mn       13.144644   17.839961    4.904418
Al        8.925392   15.102259    5.108388
Al        9.118779   19.957961    4.314252
O       10.795209   19.377136    4.361443
O        8.224024   18.451246    4.207505
O       10.447691   15.932935    5.411033
C       11.256480   18.169459    4.723228
O        6.242069   16.804633    5.077877
N        8.801683   13.924761    3.626631
N        8.845611   13.771923    6.482764
O       13.163270   15.034804    5.752900
N        8.738648   21.120515    5.769433
N        8.495826   21.080577    2.926039
C        9.592210   11.609396    7.401248
H        9.466086   10.574914    7.076194
H        8.947130   11.805249    8.258916
H       10.630517   11.736242    7.727758
C        7.148248   16.091492    5.201605
O       13.123801   18.894823    7.638720
C        7.609968   22.763172    4.407271
H        7.066515   23.699574    4.442901
C        8.257982   14.301308    2.342140
C        6.039744   13.151074    2.982731
H        6.600138   12.971299    3.906848
C        8.408688   14.165424    7.800620
C       10.165015   17.210317    4.949842
C        8.845987   17.346506    4.620793
C        9.309577   12.684056    3.748295
C        9.639926   12.088259    4.966542
H       10.080483   11.100019    4.914321
C        6.603005   14.467622    9.364755
H        5.550182   14.389756    9.621848
C        8.515266   15.299293    0.167111
H        9.116755   15.853296   -0.549962
C       10.443104   15.531067    1.762429
H       10.635648   15.368367    2.828029
C        6.946450   13.901129    2.012871
C        8.071547   22.268743    5.637597
C        8.685871   20.605257    1.573417
C        9.332167   12.559027    6.259793
C        7.840944   22.227963    3.136865
C        7.033533   14.065825    8.100701
C        9.045876   15.027980    1.430470
C        9.493662   11.837296    2.512578
H        8.524504   11.496085    2.137224
H       10.103450   10.961867    2.738899
H        9.960216   12.406129    1.706055
C        9.291175   20.768173    7.062292
C       10.560774   17.036049    1.497650
H       10.560106   17.263422    0.425190
H       11.496192   17.402555    1.924601
H        9.737434   17.590938    1.957988
C       11.200445   22.452329    6.666050
H       10.539608   22.774909    5.854001
C       11.522790   14.773963    0.978103
H       11.542371   13.707287    1.223178
H       12.511962   15.182498    1.211092
H       11.366285   14.870427   -0.102756
C        8.645697   19.785704    7.840677
C        7.498351   14.966428   10.302768
H        7.144243   15.273710   11.283507
C        9.803776   21.057277    0.847067
C        7.830815   23.149491    6.839343
H        7.737783   22.577110    7.762564
H        6.932205   23.751113    6.689474
H        8.677559   23.834455    6.958703
C        8.047375   19.163483   -0.237686
H        7.364652   18.436196   -0.671165
C        7.239891   14.883680   -0.184912
H        6.847916   15.099145   -1.175934
C        4.803101   13.987044    3.337340
H        5.074747   14.941850    3.796318
H        4.163302   13.439662    4.039110
H        4.205755   14.202585    2.444155
C        9.329325   14.679813    8.731829
C       13.015119   16.139970    5.428276
C        7.311407   19.170845    7.423755
H        7.328231   19.009121    6.340281
C       10.737066   22.136149    1.386126
H       10.243807   22.614799    2.238752
C        7.776606   19.674263    1.033936
C       10.481359   21.386846    7.485709
C       10.036029   20.503081   -0.412209
H       10.902760   20.823156   -0.985243
C        6.459725   14.204911    0.740686
H        5.451938   13.897923    0.469442
C        9.171806   19.557579   -0.949277
H        9.369084   19.138122   -1.932666
C        6.494935   19.257020    1.747773
H        6.549652   19.603608    2.782427
C        6.034713   13.488510    7.104740
H        6.469556   13.587930    6.104804
C        9.244948   19.418968    9.047308
H        8.787636   18.648352    9.660213
C       10.817921   14.823108    8.447868
H       11.020597   14.484285    7.427671
C        8.842652   15.072654    9.982468
H        9.540059   15.468170   10.717337
C        7.359192   23.031549    1.955653
H        6.904018   22.396130    1.194124
H        6.643007   23.790809    2.272192
H        8.210083   23.535669    1.483405
C        6.139511   20.115906    7.728804
H        6.124786   20.384381    8.792050
H        5.189675   19.625494    7.490415
H        6.185362   21.038453    7.143657
C        6.310984   17.737642    1.795103
H        6.112574   17.320798    0.801630
H        5.458105   17.488992    2.435920
H        7.194778   17.243027    2.205362
C       11.035614   20.981048    8.699816
H       11.971719   21.421207    9.032276
C       10.430972   20.002427    9.471407
H       10.889836   19.684677   10.403732
C       13.079136   18.460268    6.561180
C        5.602722   11.787179    2.431557
H        4.991475   11.900437    1.529339
H        4.999726   11.254656    3.174926
H        6.455586   11.150942    2.175628
C        4.700516   14.240040    7.094974
H        4.159573   14.131201    8.041121
H        4.053373   13.841408    6.306910
H        4.845357   15.307616    6.901478
C       11.538738   23.693002    7.501918
H       10.659690   24.094791    8.018135
H       11.949276   24.479858    6.860269
H       12.292896   23.468031    8.263354
C       12.460909   21.874330    6.014833
H       13.173984   21.536176    6.775155
H       12.953906   22.634074    5.395215
H       12.211229   21.012899    5.389306
C        5.810613   11.992383    7.360394
H        6.744719   11.425441    7.288489
H        5.108795   11.578027    6.627467
H        5.393761   11.827181    8.360708
C       11.253425   16.289815    8.516300
H       10.718929   16.897023    7.780182
H       12.322559   16.371442    8.300419
H       11.080919   16.717692    9.511838
C       11.009737   23.229671    0.346552
H       11.606279   22.851763   -0.490636
H       11.574125   24.049507    0.802809
H       10.081488   23.640149   -0.066415
C       12.046714   21.540578    1.909688
H       11.858999   20.820975    2.712836
H       12.697650   22.330756    2.302160
H       12.591000   21.026837    1.108273
C        7.044686   17.814270    8.078786
H        7.875491   17.114158    7.932488
H        6.142102   17.369225    7.649522
H        6.873425   17.905999    9.157319
C        5.270848   19.908622    1.087470
H        5.315294   21.002335    1.112051
H        4.355272   19.601833    1.604388
H        5.182630   19.601931    0.038705
C       11.656524   13.978483    9.416977
H       11.585117   14.360388   10.442198
H       12.710266   14.012521    9.122223
H       11.339724   12.930173    9.435984
C       15.093477   18.733842    4.653872
H       15.689188   19.101395    5.481855
C       15.141803   17.416042    4.143141
C       14.192066   17.349314    3.075975
H       13.982388   16.471605    2.475849
C       13.593733   18.626709    2.932309
H       12.831299   18.891381    2.213374
C       16.067632   16.321516    4.586715
H       16.394746   16.484451    5.618006
H       16.959651   16.285339    3.950709
H       15.581440   15.342691    4.542764
C       14.145522   19.492973    3.902798
H       13.905071   20.537679    4.043255
168
TS-5.log
Mn        3.610933   19.193349    4.520253
Al        0.161852   18.568420    6.113949
Al        2.378691   15.253201    5.561530
O        3.061201   16.291748    4.218232
O        1.496333   17.899495    7.020478
N       -1.085264   18.670491    7.582770
O        1.109447   20.160088    5.562700
N        1.537687   13.566094    5.180230
N        3.833066   14.491580    6.604571
N       -1.209375   18.839345    4.756318
C        1.779276   17.077226    5.899246
C       -2.409436   18.598825    7.482951
C        5.249658   16.111087    7.841462
C        0.617293   13.430047    4.074805
C       -0.509614   18.739541    8.910112
C       -2.521200   18.668999    4.985137
C       -0.769429   13.523763    4.288886
C       -1.374833   13.879473    5.640659
H       -0.579562   13.844295    6.393794
C        5.032284   15.293863    6.718569
C       -0.849012   19.495359    3.509979
C        1.760048   12.466467    5.924141
C       -3.078151   18.498305    6.253750
H       -4.153471   18.377152    6.298062
C       -1.916807   15.312074    5.610387
H       -1.104463   16.023459    5.426475
H       -2.401947   15.569477    6.558269
H       -2.661569   15.433377    4.813642
C        3.793172   13.283476    7.144129
C        4.353278   16.095257    9.073237
H        3.557734   15.361161    8.903623
C       -0.596806   16.170911    9.080991
H       -1.017398   16.296872    8.079563
C       -0.863953   20.909992    3.496003
C        0.714506   15.390526    8.923972
H        1.407125   15.972172    8.310218
H        0.533246   14.413900    8.454074
H        1.181045   15.204521    9.899612
C       -0.319647   17.556733    9.651061
C        2.745689   12.369991    6.903901
H        2.802886   11.430322    7.439674
C        1.140531   13.169479    2.789503
C       -1.626146   13.301425    3.207380
H       -2.701241   13.371553    3.356216
C       -0.235962   21.275539    8.619122
H       -0.624505   21.026987    7.626341
C       -0.594831   17.252549    2.268799
H       -0.887566   16.864804    3.251210
C        5.954648   15.243470    5.654802
C        0.242759   12.921543    1.750937
H        0.620816   12.703355    0.757029
C       -1.130618   12.978003    1.954222
H       -1.811920   12.785720    1.129293
C       -0.131922   19.988880    9.426218
C       -1.329531   21.739622    4.688633
H       -1.347307   21.091004    5.568666
C       -0.514261   18.767931    2.358116
C        0.754728   16.631081    1.901313
H        1.122926   17.029183    0.947128
H        0.638222   15.549656    1.785718
H        1.513062   16.807124    2.667534
C        6.382429   16.928516    7.844839
H        6.554613   17.586665    8.692505
C       -3.263343   18.645428    8.725465
H       -3.038651   17.808853    9.391154
H       -4.322864   18.623134    8.468199
H       -3.051074   19.557828    9.291236
C        0.937742   11.223249    5.677792
H       -0.118987   11.406416    5.887274
H        1.283259   10.404691    6.309908
H        1.005853   10.915427    4.630378
C        5.147146   15.651264   10.312105
H        5.687114   14.712209   10.150473
H        4.472942   15.518919   11.165598
H        5.886469   16.409317   10.593701
C        2.751088   17.428421    4.930286
C       -0.496452   21.568277    2.324893
H       -0.504012   22.655092    2.299843
C        0.191672   17.663865   10.943167
H        0.340918   16.760685   11.531392
C        7.281606   16.924177    6.789808
H        8.154684   17.571543    6.814686
C       -2.761208   22.249545    4.468845
H       -2.814916   22.887701    3.579184
H       -3.091925   22.841634    5.329377
H       -3.472323   21.427881    4.335216
C       -2.482313   12.910962    6.075672
H       -3.366863   12.998963    5.435403
H       -2.797697   13.139710    7.099581
H       -2.159360   11.865223    6.047339
C       -0.148399   19.477218    1.208025
H        0.114497   18.924475    0.309168
C       -1.600269   15.367186    9.917079
H       -1.801607   14.402057    9.436915
H       -2.557620   15.884865   10.038847
H       -1.208412   15.158682   10.918917
C       -0.128591   20.861409    1.186204
H        0.156995   21.391534    0.281303
C       -3.494166   18.661374    3.829660
H       -3.270369   19.431200    3.089638
H       -4.518026   18.789581    4.183965
H       -3.424139   17.692469    3.322787
C        7.074945   16.071414    5.712806
H        7.802732   16.041137    4.904471
C        3.685712   17.448884    9.338975
H        4.437546   18.228931    9.502064
H        3.064777   17.386072   10.241395
H        3.041464   17.758800    8.509799
C       -0.394519   22.910955    5.006532
H        0.634727   22.567819    5.138347
H       -0.715871   23.400022    5.934123
H       -0.411398   23.672225    4.218610
C        5.818050   14.252924    4.505121
H        4.831098   13.784936    4.573293
C        4.896725   12.802765    8.053395
H        5.856106   13.263905    7.814462
H        4.990047   11.716665    8.000223
H        4.648273   13.071256    9.086209
C        2.643292   13.184887    2.520872
H        3.068097   13.989576    3.132422
C       -1.654389   16.817523    1.243807
H       -2.623988   17.297046    1.411122
H       -1.791423   15.731428    1.287528
H       -1.337649   17.071808    0.225665
C        0.532907   18.896328   11.485984
H        0.930948   18.957876   12.495403
C        1.146100   21.910998    8.423202
H        1.566830   22.246048    9.378124
H        1.074222   22.782619    7.763259
H        1.846304   21.199356    7.975335
C        0.383461   20.043973   10.723661
H        0.675807   21.006126   11.138373
C        2.200402   19.873005    5.083442
C       -1.216190   22.269743    9.252292
H       -2.218413   21.838965    9.355648
H       -1.298529   23.171554    8.634985
H       -0.881330   22.578311   10.249101
C        2.986069   13.525973    1.067381
H        2.723290   12.712485    0.381041
H        4.063695   13.691032    0.974734
H        2.478162   14.437208    0.736179
C        3.323086   11.866850    2.916743
H        3.246879   11.662030    3.988812
H        4.389858   11.902172    2.665483
H        2.879072   11.025215    2.371394
C        4.120400   18.419045    2.569129
H        3.698646   17.484359    2.226591
C        5.303155   18.550182    3.343775
H        5.965160   17.750165    3.648817
C        5.469441   19.932850    3.667401
C        4.374542   20.632816    3.108797
H        4.197355   21.697319    3.203719
C        3.535769   19.696776    2.426146
H        2.608182   19.923645    1.914537
C        5.906615   14.919379    3.130491
H        5.099178   15.648064    3.013781
H        5.818465   14.162999    2.341233
H        6.867432   15.426339    2.983668
C        6.859479   13.133778    4.644018
H        7.877440   13.533213    4.569306
H        6.732039   12.388017    3.850798
H        6.773818   12.619766    5.607873
C        6.628042   20.528317    4.413116
H        6.335011   21.443876    4.935196
H        7.441722   20.777511    3.722769
H        7.019451   19.825453    5.155384
C        4.322462   19.306636    6.147354
O        4.823381   19.507718    7.170146
168
TS-6.log
Mn        3.536850   19.205855    4.112459
Al        0.253383   18.224599    5.975817
Al        2.343664   15.350841    5.512673
O        3.574998   16.372352    4.434679
O        1.645944   17.232780    6.659140
N       -0.876789   18.333690    7.565378
O        1.292833   19.901722    5.774098
N        1.576197   13.619385    5.164644
N        3.638392   14.700788    6.797330
N       -1.216531   18.920091    4.815332
C        1.470335   17.003937    5.096211
C       -2.215118   18.403958    7.554179
C        5.052647   16.341335    8.040985
C        0.732307   13.460804    4.002490
C       -0.252443   18.325053    8.872464
C       -2.509493   18.826589    5.110674
C       -0.668579   13.505624    4.127694
C       -1.370933   13.828292    5.440628
H       -0.625819   13.800946    6.242655
C        4.885855   15.424817    6.990043
C       -0.896445   19.576281    3.566182
C        1.744811   12.550578    5.956731
C       -2.982216   18.513069    6.393876
H       -4.057315   18.482965    6.519193
C       -1.941388   15.250234    5.395902
H       -1.138848   15.970968    5.211299
H       -2.443098   15.506728    6.335776
H       -2.676840   15.352707    4.587861
C        3.545656   13.517497    7.402949
C        3.945602   16.735348    9.007771
H        3.044947   16.173081    8.747397
C       -0.628462   15.781495    9.076248
H       -1.158720   15.961449    8.135290
C       -0.770623   20.983359    3.579284
C        0.558705   14.866657    8.763975
H        1.211772   15.356785    8.038191
H        0.219692   13.902795    8.365686
H        1.146456   14.661190    9.667819
C       -0.150684   17.127560    9.608765
C        2.596673   12.538986    7.061419
H        2.614960   11.627515    7.645611
C        1.344108   13.247958    2.750239
C       -1.443684   13.274359    2.988944
H       -2.528040   13.305169    3.068345
C        0.115247   20.860131    8.653742
H       -0.210749   20.640613    7.634989
C       -0.865606   17.337761    2.290560
H       -1.052265   16.958775    3.298715
C        5.946735   15.127013    6.108024
C        0.526393   12.994475    1.648121
H        0.977954   12.811249    0.677724
C       -0.857568   12.997493    1.762835
H       -1.477743   12.801774    0.891927
C        0.188931   19.545321    9.418384
C       -0.945876   21.808025    4.850155
H       -0.901712   21.123752    5.700264
C       -0.775487   18.854239    2.365519
C        0.463613   16.738457    1.819119
H        0.717121   17.084728    0.808745
H        0.396847   15.646499    1.796283
H        1.272912   17.019788    2.496385
C        6.309216   16.931146    8.205074
H        6.452010   17.646570    9.011079
C       -2.984700   18.380492    8.854848
H       -2.858697   17.424836    9.368705
H       -4.047452   18.541659    8.671194
H       -2.620408   19.153723    9.536620
C        1.003211   11.268986    5.660731
H       -0.069116   11.395205    5.833189
H        1.364906   10.462438    6.299462
H        1.125868   10.978716    4.613778
C        4.308935   16.425048   10.467050
H        4.596124   15.379537   10.623997
H        3.451242   16.642753   11.113557
H        5.144923   17.046257   10.808522
C        2.836275   17.434995    4.541059
C       -0.541289   21.644865    2.372565
H       -0.452883   22.728673    2.368320
C        0.396394   17.181037   10.891769
H        0.485291   16.263291   11.469386
C        7.366081   16.639714    7.360468
H        8.332833   17.113373    7.509127
C       -2.318712   22.494002    4.883006
H       -2.443088   23.166364    4.025980
H       -2.424264   23.089591    5.796842
H       -3.137945   21.768117    4.863803
C       -2.479882   12.828360    5.791848
H       -3.324675   12.906252    5.098782
H       -2.864243   13.034452    6.796795
H       -2.131720   11.790430    5.768925
C       -0.563309   19.565995    1.180888
H       -0.481606   19.019298    0.243914
C       -1.590484   15.068379   10.036869
H       -1.998173   14.170099    9.559373
H       -2.431761   15.698684   10.342118
H       -1.076113   14.746435   10.949008
C       -0.448495   20.947551    1.175210
H       -0.283622   21.480212    0.242256
C       -3.565091   19.074471    4.056766
H       -3.365927   19.974708    3.472822
H       -4.553430   19.153223    4.511937
H       -3.574133   18.233869    3.355544
C        7.177825   15.746348    6.314874
H        8.006504   15.519108    5.647970
C        3.606258   18.223439    8.866450
H        4.491048   18.850504    9.027144
H        2.850151   18.502720    9.605985
H        3.197254   18.419206    7.872763
C        0.167314   22.844426    5.036623
H        1.156615   22.380522    4.989123
H        0.064353   23.328611    6.014963
H        0.119779   23.634489    4.278507
C        5.821873   14.125438    4.965133
H        4.772546   13.827300    4.880584
C        4.519716   13.149083    8.495176
H        5.553777   13.238448    8.153825
H        4.343671   12.130579    8.843141
H        4.405467   13.836489    9.337626
C        2.859358   13.295473    2.583823
H        3.246793   14.038424    3.290021
C       -1.999880   16.861637    1.372903
H       -2.970685   17.286260    1.648460
H       -2.078607   15.769604    1.417383
H       -1.808688   17.136758    0.329178
C        0.807587   18.381900   11.454556
H        1.213726   18.403345   12.462583
C        1.490885   21.529109    8.554299
H        1.851999   21.855613    9.536423
H        1.435259   22.412812    7.908884
H        2.230705   20.845022    8.128277
C        0.700403   19.551887   10.717829
H        1.029070   20.492694   11.153701
C        2.264397   19.761822    5.058849
C       -0.917341   21.814461    9.265651
H       -1.919843   21.372563    9.275846
H       -0.967255   22.743791    8.686271
H       -0.655323   22.077055   10.297173
C        3.292292   13.770205    1.193570
H        3.099611   13.017077    0.420945
H        4.368574   13.969208    1.191750
H        2.776837   14.693946    0.909266
C        3.512388   11.948153    2.918064
H        3.355731   11.664755    3.964107
H        4.594296   11.994823    2.747729
H        3.105137   11.153708    2.281402
C        3.794315   18.455095    2.098800
H        3.510086   17.449739    1.813875
C        5.055966   18.833205    2.614498
H        5.905569   18.179352    2.770102
C        5.014791   20.238049    2.906744
C        3.718936   20.695864    2.570015
H        3.361642   21.711267    2.694390
C        2.954791   19.598163    2.075455
H        1.925567   19.634771    1.746061
C        6.231454   14.740145    3.622024
H        5.627640   15.628382    3.414311
H        6.084305   14.013165    2.813648
H        7.290393   15.021913    3.614105
C        6.629077   12.851790    5.251019
H        7.695356   13.078273    5.364718
H        6.523820   12.136877    4.426804
H        6.292537   12.355058    6.167510
C        6.161115   21.077678    3.390389
H        5.799181   21.976214    3.898511
H        6.789248   21.393639    2.549921
H        6.793208   20.525863    4.092332
C        4.680216   19.184853    5.480136
O        5.479656   19.265796    6.310071
168
TS-7.log
Mn        1.966807    1.887226   -1.403744
Al       -1.700831    1.484655    0.637558
Al        0.802279   -2.153913    0.132321
O        1.422643   -0.723186   -0.709277
O       -0.648992   -1.337899    0.690551
N       -2.722872    1.728415    2.228080
O       -0.341457    2.661336    0.248072
N        0.292475   -3.871913   -0.514538
N        2.245442   -2.752784    1.216190
N       -3.042723    2.123686   -0.573144
C       -0.495642    0.012585    0.373089
C       -4.023914    2.046851    2.237863
C        3.283706   -0.897469    2.478942
C       -0.577914   -3.983823   -1.661661
C       -2.070391    1.552022    3.505797
C       -4.320126    2.309167   -0.237808
C       -1.967627   -4.121614   -1.490342
C       -2.655167   -4.006849   -0.135224
H       -1.882729   -3.976638    0.641029
C        3.362575   -1.866743    1.468495
C       -2.642936    2.518518   -1.908299
C        0.620212   -4.996589    0.136472
C       -4.789336    2.228954    1.081348
H       -5.844021    2.424299    1.229346
C       -3.428635   -2.683008   -0.054511
H       -2.738592   -1.841595   -0.161039
H       -3.929440   -2.593205    0.917226
H       -4.198101   -2.631044   -0.835077
C        2.339728   -4.003140    1.665710
C        2.003708   -0.632311    3.256435
H        1.170071   -1.092518    2.713019
C       -2.540309   -0.968027    3.329907
H       -2.416320   -0.796029    2.256414
C       -2.271247    3.861077   -2.125776
C       -1.742859   -2.237943    3.640128
H       -0.668258   -2.075605    3.515915
H       -2.042370   -3.029797    2.944600
H       -1.927657   -2.606697    4.656370
C       -2.010694    0.259458    4.066064
C        1.502172   -5.039803    1.222241
H        1.654526   -6.009515    1.679871
C        0.001593   -3.943449   -2.945972
C       -2.754413   -4.312777   -2.629477
H       -3.830130   -4.429439   -2.517690
C       -1.504276    4.056987    3.535153
H       -2.125370    4.035068    2.632253
C       -2.897860    0.099934   -2.734415
H       -3.129686   -0.053922   -1.674612
C        4.514982   -2.002686    0.672969
C       -0.826818   -4.144118   -4.050444
H       -0.401163   -4.128632   -5.049214
C       -2.192409   -4.346812   -3.896745
H       -2.821117   -4.504771   -4.769034
C       -1.531991    2.670411    4.165452
C       -2.189390    4.892116   -1.005015
H       -2.291524    4.366511   -0.050860
C       -2.645454    1.582954   -2.955827
C       -1.630244   -0.702991   -3.052997
H       -1.363888   -0.608486   -4.113433
H       -1.796871   -1.762866   -2.845367
H       -0.781382   -0.358419   -2.453313
C        4.425016   -0.142942    2.755967
H        4.389333    0.606879    3.541307
C       -4.725422    2.289135    3.552945
H       -4.455132    1.554523    4.312823
H       -5.807584    2.288345    3.414656
H       -4.429737    3.272054    3.936910
C        0.037692   -6.314614   -0.313008
H       -1.036822   -6.346748   -0.114626
H        0.514236   -7.142904    0.212249
H        0.166628   -6.451135   -1.390126
C        2.053676   -1.259563    4.654787
H        2.154825   -2.350060    4.607696
H        1.137813   -1.028903    5.210250
H        2.903402   -0.866689    5.225607
C        0.620185    0.342074   -0.344091
C       -1.977597    4.258833   -3.430575
H       -1.699478    5.292779   -3.620637
C       -1.463385    0.130994    5.343745
H       -1.422574   -0.849868    5.809560
C        5.592187   -0.307435    2.026795
H        6.465231    0.298551    2.252344
C       -3.326460    5.918501   -1.097878
H       -3.296813    6.452746   -2.054513
H       -3.235390    6.661107   -0.297731
H       -4.312166    5.450092   -1.005436
C       -3.592953   -5.184074    0.161649
H       -4.452649   -5.191916   -0.517515
H       -3.984683   -5.101759    1.181138
H       -3.094760   -6.155007    0.070354
C       -2.353653    2.034047   -4.245450
H       -2.362079    1.324707   -5.069954
C       -4.029449   -1.208219    3.617818
H       -4.353957   -2.154286    3.169758
H       -4.666264   -0.418759    3.207701
H       -4.213221   -1.271313    4.697385
C       -2.036570    3.361961   -4.489022
H       -1.812121    3.693991   -5.499143
C       -5.331893    2.647775   -1.304822
H       -5.054714    3.558690   -1.841017
H       -6.324464    2.775252   -0.871440
H       -5.367907    1.846727   -2.049301
C        5.623938   -1.214252    0.976943
H        6.523336   -1.301822    0.371749
C        1.698633    0.867175    3.337280
H        2.427067    1.400703    3.958466
H        0.712385    1.021170    3.782248
H        1.702754    1.318555    2.340528
C       -0.828203    5.598307   -0.986729
H       -0.009885    4.874012   -0.949187
H       -0.755598    6.244722   -0.104637
H       -0.693701    6.234515   -1.869427
C        4.555240   -2.896460   -0.559804
H        3.667184   -3.539124   -0.557147
C        3.437466   -4.381095    2.628581
H        4.377960   -4.517845    2.084463
H        3.194385   -5.318354    3.132195
H        3.609177   -3.596949    3.368785
C        1.491671   -3.679110   -3.134118
H        1.803539   -2.982745   -2.345815
C       -4.082427   -0.430706   -3.550299
H       -5.015543    0.094769   -3.318796
H       -4.231160   -1.496233   -3.340961
H       -3.902670   -0.329518   -4.626562
C       -0.958498    1.230319    6.028279
H       -0.533580    1.104099    7.020660
C       -0.076756    4.422220    3.104733
H        0.594149    4.451342    3.971269
H       -0.062058    5.410454    2.631301
H        0.320706    3.701183    2.384819
C       -0.976459    2.482711    5.433179
H       -0.551316    3.333418    5.960203
C        0.638756    2.230964   -0.422685
C       -2.079992    5.132640    4.464024
H       -3.087282    4.879305    4.812579
H       -2.133011    6.092820    3.940680
H       -1.450820    5.277909    5.348914
C        1.810209   -2.993303   -4.465488
H        1.696508   -3.675467   -5.315897
H        2.848255   -2.645637   -4.464829
H        1.163976   -2.125205   -4.633441
C        2.322665   -4.960068   -2.982458
H        2.230666   -5.394398   -1.981848
H        3.384676   -4.750125   -3.154759
H        2.005566   -5.712922   -3.713899
C        2.194809    0.900542   -3.316713
H        1.948594   -0.148657   -3.431227
C        3.447984    1.409372   -2.924675
H        4.347928    0.833439   -2.746070
C        3.321731    2.836114   -2.764648
C        1.985314    3.177028   -3.081503
H        1.568661    4.177085   -3.050320
C        1.278952    1.983704   -3.416376
H        0.233540    1.917838   -3.687279
C        4.483959   -2.015280   -1.815426
H        3.602403   -1.364231   -1.782381
H        4.448422   -2.631843   -2.722241
H        5.371649   -1.374707   -1.882775
C        5.779978   -3.815860   -0.602117
H        6.710995   -3.244960   -0.686079
H        5.724034   -4.479807   -1.471946
H        5.853424   -4.441164    0.294561
C        4.431794    3.792334   -2.439741
H        4.032072    4.721762   -2.023037
H        5.007429    4.043423   -3.338460
H        5.123707    3.368748   -1.705277
C        3.163324    2.070381   -0.100108
O        3.985199    2.304407    0.687261
