  140
1anion
 C     4.396123     0.340553    -1.587279
 C     3.091498     0.825758    -1.813218
 C     2.370088     0.489479    -2.979540
 C     2.986705    -0.349977    -3.909815
 C     4.284953    -0.811582    -3.717803
 C     4.982943    -0.463445    -2.570071
 N     2.518253     1.721341    -0.874885
 C     1.421737     1.450089    -0.014114
 N     1.296729     2.664875     0.709414
 C     2.263445     3.577571     0.305643
 C     3.003563     3.004530    -0.662333
 C     0.318649     2.968101     1.690809
 C    -0.635961     3.970255     1.418627
 C    -1.538330     4.318177     2.429467
 C    -1.514258     3.680715     3.660835
 C    -0.578498     2.681074     3.906084
 C     0.360111     2.310901     2.940447
 N     0.741653     0.404652     0.088360
Al    -0.048493    -1.203227    -0.036693
Si     1.383331    -2.900677     1.099962
 C     0.477894    -4.013699     2.424172
 C    -0.805935    -4.625137     1.857537
 C    -0.711762     4.684431     0.080836
 C    -0.094520     6.083674     0.156806
 C     1.410547     1.255000     3.229851
 C     1.100153     0.423308     4.467334
 C     0.991050     1.066933    -3.232200
 C     1.076126     2.549603    -3.607165
 C     5.169970     0.654832    -0.319717
 C     5.826294    -0.588418     0.281446
 C     2.829911    -2.064697     2.024241
 C     2.205201    -3.938726    -0.342177
 C     2.498361    -2.950100    -1.474829
Si    -1.804997    -1.898479    -1.500093
Si    -3.712843    -0.743167    -0.732658
 C    -3.761476     0.919873    -1.794297
 C    -4.747579     1.983560    -1.307410
 C    -3.779067    -0.277928     1.199616
 C    -5.169636     0.129488     1.698663
 C    -5.286708    -1.868181    -1.168338
 C    -5.430039    -2.982954    -0.126426
 C    -2.143356     4.789742    -0.443136
 C     2.812371     1.860107     3.348126
 C     0.186250     0.300715    -4.273256
 C     6.231479     1.731707    -0.556518
 C    -2.814567     0.871390     1.504746
 C    -3.293324    -1.468037     2.032129
 C    -5.070261    -2.566836    -2.516601
 C    -6.605038    -1.091157    -1.238685
 C    -2.339111     1.488452    -1.789450
 C    -4.083875     0.598790    -3.257116
 C     3.518525    -4.598259     0.081625
 C     1.246945    -5.001992    -0.879244
 C     1.381537    -5.125246     2.959579
 C     0.088935    -3.094558     3.586363
 H    -2.054703    -3.202393    -0.727064
 H     2.348578     4.555581     0.766059
 H     3.828972     3.403373    -1.242214
 H    -2.286459     5.090114     2.236069
 H    -2.237386     3.952983     4.433751
 H    -0.579011     2.179951     4.874204
 H    -0.133278     4.088473    -0.642241
 H    -2.650552     3.818104    -0.437644
 H    -2.141424     5.161194    -1.479689
 H    -2.744560     5.493770     0.154028
 H     0.952441     6.064427     0.488626
 H    -0.655164     6.713872     0.866445
 H    -0.126460     6.575173    -0.828722
 H     1.404295     0.573574     2.362706
 H     3.556104     1.059599     3.488943
 H     2.873417     2.538608     4.215405
 H     3.099592     2.427035     2.451705
 H     1.844102    -0.379458     4.575031
 H     0.108890    -0.049011     4.405651
 H     1.141656     1.026115     5.389591
 H     2.440613    -0.643806    -4.806504
 H     4.748546    -1.461271    -4.464493
 H     5.994023    -0.847233    -2.415885
 H     0.442697     0.988463    -2.280693
 H     0.642661     0.360843    -5.275678
 H    -0.822638     0.731673    -4.348915
 H     0.056992    -0.754444    -3.988339
 H     1.594584     3.144865    -2.841671
 H     0.062663     2.964694    -3.724572
 H     1.610686     2.681154    -4.562782
 H     4.446345     1.041379     0.415220
 H     6.766182     1.963274     0.378677
 H     5.797770     2.667110    -0.935486
 H     6.974350     1.386495    -1.294094
 H     6.668488    -0.940756    -0.335138
 H     5.113344    -1.417296     0.382331
 H     6.225803    -0.362093     1.282405
 H    -2.751827     1.028471     2.597260
 H    -3.129693     1.828861     1.066983
 H    -1.790693     0.667330     1.151476
 H    -2.283439    -1.771680     1.714541
 H    -3.935244    -2.354640     1.944657
 H    -3.247699    -1.189011     3.102430
 H    -5.894235    -0.695903     1.639382
 H    -5.586469     0.981152     1.140543
 H    -5.114152     0.432371     2.762448
 H    -4.145930    -3.164375    -2.516333
 H    -4.995921    -1.861745    -3.354824
 H    -5.922024    -3.244184    -2.724252
 H    -7.444321    -1.784283    -1.445155
 H    -6.600252    -0.344989    -2.047492
 H    -6.839698    -0.564415    -0.302630
 H    -4.492650    -3.550250    -0.014187
 H    -6.216596    -3.694270    -0.444839
 H    -5.720142    -2.603929     0.864207
 H    -1.973573     1.754868    -0.789597
 H    -2.281654     2.391757    -2.427809
 H    -1.638291     0.744452    -2.194965
 H    -3.424350    -0.195148    -3.642870
 H    -3.930000     1.502070    -3.879498
 H    -5.127249     0.280710    -3.401792
 H    -4.529950     2.323333    -0.284547
 H    -5.787810     1.623832    -1.320626
 H    -4.701447     2.875878    -1.962098
 H     3.609211    -2.765041     2.367534
 H     2.456039    -1.517036     2.900525
 H     3.296349    -1.318839     1.364096
 H     3.387053    -5.300252     0.919647
 H     4.270873    -3.853788     0.387321
 H     3.951562    -5.168832    -0.762837
 H     1.666310    -5.466440    -1.792315
 H     0.268241    -4.570905    -1.147373
 H     1.076338    -5.810914    -0.151826
 H     3.105280    -2.092330    -1.145673
 H     1.568158    -2.549405    -1.913031
 H     3.052214    -3.446486    -2.294113
 H     1.630322    -5.861373     2.179325
 H     0.878887    -5.676124     3.778379
 H     2.329125    -4.731064     3.362683
 H    -0.508170    -3.651684     4.333013
 H    -0.525249    -2.244684     3.246626
 H     0.968424    -2.686792     4.107598
 H    -0.604500    -5.368304     1.073734
 H    -1.462908    -3.863251     1.411105
 H    -1.371716    -5.135738     2.660507
****
  173
1DME2
Si     1.746090     0.552021     0.379973
 H     2.130387     0.400653     1.855417
Si     1.907147     2.908134     0.322773
Si    -0.887314    -1.446802     2.939195
Al    -0.517615    -0.101281     0.874054
Na     3.902374    -0.950353    -0.743937
 O     5.048673    -1.651669     1.250585
 O     6.220833    -0.295855    -0.919145
 O     4.046900    -3.282256    -1.214707
 O     3.768471    -1.298414    -3.094365
 N    -1.982864    -0.019139    -0.126601
 N    -4.133725     0.620102    -0.982665
 N    -3.406576    -1.396905    -1.496856
 C    -3.037296    -0.237109    -0.778195
 C    -5.099156     0.004094    -1.770098
 H    -6.027482     0.506719    -2.024655
 C    -4.653966    -1.227035    -2.087761
 H    -5.108295    -2.003585    -2.693305
 C    -4.212618     1.987809    -0.604017
 C    -4.132169     2.967908    -1.613380
 C    -4.289855     4.306735    -1.243159
 H    -4.230228     5.087093    -2.003747
 C    -4.504599     4.659263     0.083142
 H    -4.618098     5.711086     0.356623
 C    -4.564530     3.677454     1.066610
 H    -4.726457     3.972204     2.103729
 C    -4.429662     2.323678     0.746039
 C    -3.807335     2.596743    -3.048803
 H    -4.188683     1.580736    -3.230413
 C    -4.461742     3.509916    -4.079943
 H    -4.292943     3.115298    -5.093600
 H    -4.040722     4.527455    -4.058309
 H    -5.548111     3.590649    -3.921734
 C    -2.292258     2.544895    -3.238121
 H    -1.826982     1.846161    -2.528599
 H    -1.845604     3.536917    -3.069422
 H    -2.034134     2.225055    -4.259779
 C    -4.541950     1.241328     1.802021
 H    -3.711552     0.541216     1.611928
 C    -5.855863     0.464921     1.677915
 H    -5.978434     0.011290     0.684742
 H    -6.717981     1.126743     1.860737
 H    -5.887524    -0.347037     2.421530
 C    -4.382776     1.769474     3.221355
 H    -4.363450     0.932985     3.934715
 H    -5.222749     2.420589     3.512380
 H    -3.448312     2.335754     3.346150
 C    -2.623426    -2.570498    -1.639065
 C    -3.085633    -3.782807    -1.087348
 C    -2.330120    -4.939604    -1.308559
 H    -2.672369    -5.889842    -0.893246
 C    -1.140251    -4.892915    -2.020874
 H    -0.556334    -5.804538    -2.170498
 C    -0.692279    -3.684069    -2.544897
 H     0.236101    -3.659920    -3.117263
 C    -1.426125    -2.507217    -2.384379
 C    -4.367277    -3.872755    -0.279934
 H    -4.652256    -2.845503    -0.002617
 C    -5.504238    -4.478970    -1.106649
 H    -5.262799    -5.514585    -1.395338
 H    -5.695789    -3.916902    -2.031102
 H    -6.438957    -4.500428    -0.524811
 C    -4.188369    -4.672024     1.010932
 H    -4.039162    -5.744007     0.807737
 H    -5.086286    -4.581679     1.641085
 H    -3.329564    -4.317794     1.596054
 C    -1.010135    -1.222959    -3.074801
 H    -1.234862    -0.397949    -2.383054
 C     0.480190    -1.139277    -3.368531
 H     1.078036    -1.244373    -2.451172
 H     0.715853    -0.154523    -3.797789
 H     0.808642    -1.896798    -4.100035
 C    -1.832181    -1.026372    -4.351193
 H    -1.651402    -1.848773    -5.062428
 H    -1.554806    -0.082365    -4.845059
 H    -2.911232    -0.990301    -4.141154
 C     2.234762     3.379870    -1.567298
 C     1.298722     2.535634    -2.438154
 H     1.510848     2.711947    -3.510780
 H     0.241289     2.766635    -2.270606
 H     1.435039     1.460842    -2.234553
 C     3.659719     2.980248    -1.957660
 H     3.858937     1.931560    -1.682943
 H     4.427195     3.608550    -1.483328
 H     3.791055     3.079583    -3.052574
 C     2.039260     4.859016    -1.909175
 H     2.690041     5.518049    -1.315509
 H     1.001881     5.187528    -1.753210
 H     2.276359     5.037301    -2.975247
 C     3.466994     3.425041     1.422661
 C     4.616167     2.431190     1.214798
 H     4.288148     1.401860     1.419545
 H     5.449513     2.673416     1.902761
 H     5.015191     2.454100     0.192886
 C     3.985364     4.834824     1.120373
 H     4.824257     5.083056     1.798039
 H     3.215205     5.606252     1.260813
 H     4.364977     4.929451     0.092256
 C     3.095161     3.354298     2.907712
 H     2.679083     2.371354     3.177056
 H     2.365171     4.124173     3.194793
 H     3.996800     3.517643     3.527387
 C     0.289237     3.828918     0.974849
 C     0.497745     5.323523     1.245507
 H     1.194220     5.503967     2.077810
 H    -0.464968     5.790646     1.524814
 H     0.877877     5.864455     0.367024
 C    -0.228863     3.182921     2.263499
 H    -0.426943     2.106784     2.120193
 H    -1.183599     3.654167     2.560538
 H     0.464942     3.265825     3.109908
 C    -0.829430     3.673738    -0.059751
 H    -0.624461     4.221105    -0.990184
 H    -1.775222     4.071661     0.345969
 H    -1.015198     2.618225    -0.314184
 C    -2.735315    -1.886809     3.079065
 H    -3.099987    -2.272718     2.115800
 H    -3.323435    -0.984331     3.298151
 H    -2.955748    -2.632979     3.859625
 C    -0.387163    -0.637045     4.640678
 C    -1.401024     0.473113     4.931994
 H    -2.413199     0.076632     5.101612
 H    -1.458202     1.202343     4.108594
 H    -1.108964     1.027942     5.842627
 C     1.000870     0.003707     4.579440
 H     1.797584    -0.732758     4.401073
 H     1.228378     0.512256     5.535140
 H     1.067042     0.749746     3.774106
 C    -0.432463    -1.649587     5.786984
 H     0.339816    -2.427207     5.683378
 H    -1.409660    -2.154431     5.856702
 H    -0.255489    -1.143563     6.754722
 C     0.050475    -3.132220     2.599191
 C     1.545998    -3.008468     2.886849
 H     2.072191    -3.933695     2.582879
 H     1.755692    -2.855997     3.956415
 H     1.992703    -2.170035     2.327622
 C    -0.531888    -4.295408     3.404274
 H     0.010114    -5.232121     3.172291
 H    -1.592447    -4.468975     3.165463
 H    -0.459658    -4.134641     4.490008
 C    -0.122137    -3.437124     1.108986
 H     0.284063    -4.436726     0.862764
 H     0.410533    -2.703859     0.477486
 H    -1.175234    -3.435466     0.791538
 C     4.899674    -1.114378     2.544621
 H     5.174603    -1.861025     3.311253
 H     3.844750    -0.834204     2.660044
 H     5.512140    -0.208256     2.688620
 C     6.373619    -1.872109     0.841779
 H     6.341015    -2.680851     0.093902
 H     7.002874    -2.208720     1.686263
 C     6.985156    -0.642872     0.207470
 H     7.013202     0.202907     0.922327
 H     8.030340    -0.867045    -0.084559
 C     6.745519     0.788822    -1.636186
 H     7.747363     0.553280    -2.040995
 H     6.821512     1.692196    -1.005154
 H     6.065074     1.003521    -2.469801
 C     3.536987    -4.140865    -0.222186
 H     3.873133    -5.181081    -0.387363
 H     2.433580    -4.119369    -0.204319
 H     3.912031    -3.777868     0.742500
 C     3.581414    -3.583956    -2.501384
 H     2.475475    -3.542876    -2.522746
 H     3.888207    -4.604950    -2.803288
 C     4.143499    -2.590836    -3.484814
 H     5.247550    -2.675011    -3.533140
 H     3.741537    -2.827801    -4.488591
 C     3.915599    -0.326077    -4.092407
 H     4.968829    -0.231481    -4.417607
 H     3.577408     0.631126    -3.675526
 H     3.295034    -0.565299    -4.974971
****
  141
1Na
 C    -0.301366     2.340172     3.236643
 C     0.799905     1.608244     2.739271
 C     1.276627     0.449500     3.397065
 C     0.526318    -0.035462     4.473045
 C    -0.608484     0.627752     4.925617
 C    -0.993650     1.821398     4.334457
 N     1.473208     2.067969     1.574317
 C     1.569854     1.365623     0.358096
 N     2.365732     2.219233    -0.434540
 C     2.705006     3.372233     0.262298
 C     2.162751     3.274193     1.490691
 C     2.715900     1.913814    -1.769498
 C     2.033700     2.555244    -2.825854
 C     2.353344     2.181454    -4.140568
 C     3.301678     1.194594    -4.389702
 C     3.975489     0.583667    -3.332587
 C     3.713075     0.938946    -2.006089
 C     1.004630     3.637999    -2.563617
 C     1.636800     5.021949    -2.731888
 C     4.497768     0.347858    -0.850599
 C     5.473608     1.381982    -0.279295
 N     1.082986     0.256997    -0.007283
Al     0.102640    -1.262405    -0.078217
Si     1.280804    -3.449417     0.158048
 C     3.017775    -3.372473     0.933001
 C     2.597711    -0.208598     3.017785
 C     3.776212     0.770346     3.091228
 C    -0.687775     3.708563     2.702507
 C    -2.193298     3.943727     2.622946
Si    -1.742817    -1.115915    -1.601491
Si    -3.704854    -0.127405    -0.769747
 C    -5.182788    -0.707066    -1.931530
 C    -4.734318    -0.700494    -3.399132
 C    -4.032211    -0.679579     1.096023
 C    -5.451730    -0.361276     1.579935
 C    -3.441701     1.814695    -0.883504
 C    -3.544488     2.283208    -2.337415
 C    -3.793448    -2.186707     1.243290
 C    -3.036717     0.006690     2.034719
 C    -2.015442     2.133132    -0.418904
 C    -4.449739     2.617328    -0.056611
 C    -6.431543     0.171902    -1.796113
 C    -5.573436    -2.153149    -1.604607
 C    -0.236515     3.508808    -3.441553
 C     0.180753    -4.515178     1.360027
 C     0.954990    -5.691748     1.959730
 C    -0.255134    -3.590313     2.501826
 C    -1.070294    -5.029754     0.645475
 C     1.554633    -4.272245    -1.593086
 C     2.667363    -3.484926    -2.290304
 C     2.006870    -5.728042    -1.450083
 C     0.312222    -4.220755    -2.481553
 C     5.254041    -0.924099    -1.208965
 C     2.938814    -1.411002     3.891133
 C    -0.063252     4.802007     3.578970
Na     0.586366     0.176127    -2.645633
 H    -2.162490    -2.560591    -1.774027
 H    -1.275279     1.625923    -1.058257
 H    -1.804580     1.812271     0.608416
 H    -1.824910     3.221749    -0.480135
 H    -3.876416    -2.474478     2.307554
 H    -2.786588    -2.460042     0.896259
 H    -4.511099    -2.796301     0.680334
 H    -1.991460    -0.154936     1.719740
 H    -3.132313    -0.408332     3.054099
 H    -3.197204     1.090127     2.116415
 H    -5.558755    -0.649073     2.642257
 H    -5.699168     0.707699     1.506057
 H    -6.215319    -0.920084     1.019711
 H    -4.412097     2.371748     1.013484
 H    -4.245549     3.700443    -0.149913
 H    -5.483026     2.449503    -0.394262
 H    -3.254976     3.348303    -2.407630
 H    -4.565272     2.201443    -2.736010
 H    -2.877470     1.705440    -2.996568
 H    -6.253530     1.206144    -2.125630
 H    -6.812175     0.211575    -0.765224
 H    -7.243911    -0.230657    -2.429369
 H    -6.038331    -2.251735    -0.613497
 H    -4.707252    -2.831519    -1.646588
 H    -4.467454     0.300076    -3.762858
 H    -6.311745    -2.511615    -2.345189
 H    -5.556227    -1.075451    -4.037058
 H    -3.860682    -1.351365    -3.558379
 H    -0.987280     4.255512    -3.145718
 H    -0.720291     2.524486    -3.344982
 H    -0.012172     3.676796    -4.506179
 H     0.683970     3.535736    -1.515083
 H     1.967668     5.176512    -3.771291
 H     2.512661     5.154856    -2.081403
 H     0.909324     5.810757    -2.486812
 H    -0.889071    -2.760046     2.145871
 H    -0.849297    -4.146883     3.249710
 H    -1.611719    -4.222253     0.127052
 H    -0.827442    -5.801593    -0.100595
 H    -1.768279    -5.485646     1.371429
 H     2.430777    -2.407262    -2.353658
 H     3.631673    -3.583653    -1.769480
 H     1.836424    -5.357513     2.529200
 H     1.303722    -6.398103     1.192178
 H     2.810825    -3.851437    -3.323427
 H     2.281578    -6.141970    -2.438085
 H     1.206984    -6.365735    -1.045051
 H     2.886957    -5.835129    -0.795862
 H    -0.542204    -4.758149    -2.048229
 H     0.530709    -4.680655    -3.463375
 H    -0.024218    -3.188177    -2.665626
 H     0.310565    -6.257699     2.657721
 H     3.527148     0.903186    -5.418266
 H     4.723871    -0.179669    -3.547870
 H     3.609397    -2.545312     0.514224
 H     3.575736    -4.308822     0.768115
 H     2.952271    -3.215418     2.017125
 H     3.762545     0.092101    -0.069774
 H     4.598183    -1.682963    -1.654001
 H     6.080353    -0.724279    -1.909952
 H     5.699155    -1.358745    -0.302120
 H     6.206681     1.684422    -1.043953
 H     6.027447     0.949716     0.567710
 H     4.964937     2.283684     0.085856
 H     3.326971     4.148229    -0.171696
 H     3.691657     1.612888     2.395285
 H     3.873673     1.178466     4.110118
 H     4.712301     0.241479     2.854092
 H     2.504236    -0.560282     1.974410
 H     3.881057    -1.861943     3.549547
 H     3.078292    -1.112771     4.942478
 H     2.168248    -2.193039     3.859958
 H     2.240545     3.944342     2.338205
 H     0.842118    -0.943162     4.985363
 H    -1.178496     0.221676     5.764319
 H    -1.858393     2.360742     4.724848
 H    -0.243649     5.799383     3.148122
 H    -0.512012     4.782725     4.584679
 H     1.020316     4.677544     3.714673
 H    -0.282344     3.800097     1.682878
 H    -2.398833     4.901323     2.120902
 H    -2.652449     3.999150     3.621867
 H    -2.702355     3.156193     2.057743
 H     0.604430    -3.148274     3.029907
 H     1.845641     2.666142    -4.977168
****
  143
1Na + CO
 C     3.824961     0.504250    -2.018803
 C     2.804970     1.482824    -2.005076
 C     2.096968     1.842543    -3.171131
 C     2.416529     1.180509    -4.366032
 C     3.393746     0.191080    -4.391129
 C     4.092531    -0.138773    -3.230825
 N     2.452683     2.081881    -0.772840
 C     1.650505     1.428676     0.181324
 N     1.577646     2.365557     1.228120
 C     2.286375     3.516550     0.892160
 C     2.817153     3.347905    -0.333859
 C     0.907593     2.165711     2.465952
 C    -0.158550     3.019502     2.827393
 C    -0.844782     2.745964     4.014026
 C    -0.490782     1.672434     4.817147
 C     0.610182     0.891474     4.484654
 C     1.356116     1.136511     3.327519
 C    -0.510033     4.274452     2.046908
 C     0.165492     5.490819     2.693675
 C     2.652418     0.379756     3.067753
 C     2.946856    -0.681747     4.120598
 N     1.140619     0.276047     0.050837
Al     0.109386    -1.172421     0.404835
Si    -1.807806    -1.316486    -1.011475
Si    -3.735172    -0.123411    -0.424212
 C    -3.416791     1.729434    -0.987968
 C    -4.387235     2.733672    -0.360520
 C     1.040822     2.930979    -3.148487
 C    -0.204418     2.575770    -3.955002
 C     4.621637     0.207052    -0.762482
 C     5.384041    -1.110212    -0.814179
 C     1.636303     4.255053    -3.633213
 C     5.595246     1.349760    -0.456032
Si     1.274960    -3.327505     0.885870
 C     1.517410    -4.321336    -0.783975
 C     0.264705    -4.360236    -1.658249
 C     3.028459    -3.184994     1.614135
 C     0.198838    -4.267057     2.207681
 C    -1.080838    -4.822734     1.579948
 C     3.859541     1.322781     2.991682
 C    -2.008098     4.544882     1.939327
 C    -5.227882    -0.921784    -1.423624
 C    -5.652459    -2.243387    -0.772734
 C    -4.055799    -0.226800     1.517650
 C    -3.035940     0.631690     2.269029
 C    -4.779515    -1.265961    -2.850559
 C    -6.454156    -0.004879    -1.498041
 C    -5.464153     0.227587     1.917801
 C    -3.846150    -1.665257     2.007096
 C    -3.527635     1.852837    -2.510036
 C    -1.972867     2.097706    -0.624330
 C     0.976361    -5.399100     2.884617
 C    -0.190435    -3.241472     3.278113
 C     2.622090    -3.607151    -1.567594
 C     1.969838    -5.758002    -0.508662
Na     0.634897    -0.402115    -2.397807
 H    -2.253412    -2.756110    -0.849877
 H    -1.259823     1.436094    -1.142190
 H    -1.752200     2.009417     0.446445
 H    -1.752478     3.137942    -0.931702
 H    -3.946341    -1.699870     3.107648
 H    -2.839785    -2.026258     1.747231
 H    -4.569196    -2.376103     1.588053
 H    -1.998888     0.365750     2.002060
 H    -3.138729     0.470896     3.357239
 H    -3.163547     1.708340     2.093225
 H    -5.571522     0.192905     3.017834
 H    -5.686052     1.257447     1.601655
 H    -6.244530    -0.424979     1.500052
 H    -4.339257     2.741061     0.737054
 H    -4.153792     3.758807    -0.704190
 H    -5.430349     2.524715    -0.640670
 H    -3.208392     2.863402    -2.826212
 H    -4.555314     1.712736    -2.873010
 H    -2.885405     1.119758    -3.022829
 H    -6.250476     0.923554    -2.051527
 H    -6.832120     0.276318    -0.504268
 H    -7.277214    -0.519951    -2.027372
 H    -6.114094    -2.100062     0.214526
 H    -4.803313    -2.934678    -0.657501
 H    -4.484672    -0.385067    -3.435033
 H    -6.403174    -2.743922    -1.411406
 H    -5.610665    -1.756197    -3.390641
 H    -3.925369    -1.960923    -2.850793
 H    -0.965806     3.359920    -3.837791
 H    -0.670114     1.636478    -3.619454
 H     0.008159     2.484547    -5.031184
 H     0.731589     3.063490    -2.099815
 H     1.959259     4.177314    -4.683619
 H     2.511069     4.551566    -3.037235
 H     0.890471     5.061783    -3.566019
 H    -0.811953    -2.427570     2.866513
 H    -0.779445    -3.722143     4.080536
 H    -1.638455    -4.050306     1.026192
 H    -0.870356    -5.648220     0.882758
 H    -1.750981    -5.221228     2.363625
 H     2.412863    -2.529220    -1.696486
 H     3.598107    -3.688597    -1.066479
 H     1.882677    -5.032152     3.391571
 H     1.285705    -6.178604     2.173218
 H     2.731451    -4.046801    -2.576053
 H     2.234527    -6.264112    -1.455650
 H     1.172246    -6.351963    -0.038053
 H     2.855488    -5.805147     0.144860
 H    -0.585196    -4.847864    -1.161721
 H     0.471702    -4.918206    -2.590447
 H    -0.080297    -3.352167    -1.941424
 H     0.348044    -5.887293     3.652419
 H     3.619046    -0.326977    -5.326209
 H     4.860011    -0.912354    -3.272725
 H     3.612977    -2.400920     1.110521
 H     3.582306    -4.133936     1.524707
 H     2.984663    -2.929931     2.681089
 H     3.893467     0.140461     0.062695
 H     4.732746    -1.954287    -1.072947
 H     6.210859    -1.074965    -1.541583
 H     5.828793    -1.320269     0.169505
 H     6.320209     1.469227    -1.276800
 H     6.158437     1.129355     0.463477
 H     5.083464     2.309164    -0.306235
 H     3.441063     4.008198    -0.927407
 H     3.790046     2.056533     2.179549
 H     3.977327     1.873063     3.938970
 H     4.778532     0.738234     2.829601
 H     2.550674    -0.130578     2.093405
 H     3.869431    -1.218163     3.858458
 H     3.099772    -0.229409     5.113386
 H     2.142940    -1.425507     4.204775
 H     2.379276     4.348286     1.579739
 H     0.904779     0.085416     5.155365
 H    -1.058604     1.455664     5.724763
 H    -1.682378     3.382079     4.305340
 H     0.015911     6.393741     2.081088
 H    -0.270237     5.681230     3.687188
 H     1.245508     5.352983     2.845260
 H    -0.119796     4.156944     1.024015
 H    -2.188042     5.401906     1.272633
 H    -2.449803     4.798568     2.915120
 H    -2.552508     3.686722     1.531872
 H     0.691705    -2.781914     3.752141
 H     1.885404     1.437927    -5.284609
 C    -0.879549    -1.322514    -4.232718
 O    -1.747075    -1.752706    -4.823515
****
  147
2a
 N    -3.255296    -1.347362    -0.918649
 C    -2.384944    -1.017524     0.128894
 N    -2.813724    -1.869025     1.173254
 C    -3.863592    -2.679780     0.751563
 C    -4.140457    -2.345965    -0.525704
 N    -1.421608    -0.198515     0.189215
Al    -0.383939     1.085669    -0.655954
Si    -0.790698     3.218810     0.572412
 C    -0.607987     4.749303    -0.612552
 C    -1.694043     4.602203    -1.683837
 C    -1.987518    -2.079462     2.301776
 C    -2.105440    -1.210524     3.409925
 C    -1.184331    -1.355073     4.452936
 C    -0.188876    -2.332443     4.402652
 C    -0.104692    -3.195530     3.314055
 C    -1.000080    -3.085101     2.239810
 C    -3.209643    -0.171961     3.441315
 C    -2.989482     0.938215     4.461636
 C    -0.901667    -4.030707     1.058117
 C     0.482261    -4.029743     0.413979
 C    -3.145385    -0.869794    -2.254892
 C    -2.277458    -1.531312    -3.146488
 C    -2.261869    -1.100732    -4.475267
 C    -3.052930    -0.035676    -4.892119
 C    -3.866678     0.632353    -3.984795
 C    -3.928580     0.229801    -2.647447
 C    -1.376093    -2.659136    -2.675402
 C    -0.073207    -2.760744    -3.463431
 C    -4.831114     0.935515    -1.654339
 C    -4.943051     2.433824    -1.915561
 C     0.101434     1.071009    -2.603685
 C     1.640397     0.978629    -2.541945
Si     1.972840    -0.001736    -0.912897
Si     4.268288    -0.328781    -0.401084
 C     4.952758    -1.754925    -1.563220
 C    -2.617245     3.173930     1.129926
 C     0.216278     3.439942     2.240316
 C    -0.542187     4.309543     3.245575
 C    -4.569894    -0.833701     3.682722
 C    -1.331231    -5.439920     1.468115
 C    -2.102275    -4.006631    -2.686321
 C    -6.220864     0.295373    -1.619832
 C     1.604498     4.031902     2.000864
 C     0.408612     2.045170     2.842695
 C     0.755034     4.725224    -1.309761
 C    -0.804886     6.087905     0.100170
 C     5.205245     1.363981    -0.703244
 C     4.353090     2.525735    -0.176042
 C     4.357698    -0.874029     1.489034
 C     3.289099    -1.941465     1.763220
 C     5.379308     1.596676    -2.209195
 C     6.583607     1.425562    -0.037741
 C     5.716160    -1.432674     1.922923
 C     4.025284     0.334480     2.369343
Na     0.373632    -0.564526     1.656855
 H    -0.256005     1.897932    -3.242837
 H    -0.315375     0.151001    -3.040787
 H     2.114328     0.559288    -3.448154
 H     2.076183     1.984267    -2.407296
 H    -4.902607    -2.723150    -1.200431
 H    -4.329558    -3.409116     1.407197
 H    -1.237496    -0.690937     5.316673
 H     0.524402    -2.422896     5.225499
 H     0.674284    -3.961388     3.289764
 H    -3.227204     0.284028     2.436857
 H    -5.367243    -0.074931     3.675692
 H    -4.588735    -1.336042     4.663043
 H    -4.811430    -1.575631     2.910686
 H    -3.759599     1.713551     4.338247
 H    -2.011092     1.425859     4.350199
 H    -3.068559     0.563669     5.494870
 H    -1.613403    -3.681618     0.297267
 H    -1.328313    -6.110875     0.595434
 H    -2.345299    -5.441566     1.895221
 H    -0.649122    -5.864831     2.221919
 H     0.500449    -4.720387    -0.442757
 H     1.268363    -4.355502     1.112948
 H     0.754086    -3.035083     0.028017
 H    -1.600681    -1.589651    -5.192151
 H    -3.018055     0.291026    -5.934152
 H    -4.460702     1.484027    -4.320717
 H    -1.102451    -2.421640    -1.634583
 H    -1.433249    -4.806644    -2.330836
 H    -2.421528    -4.265561    -3.708441
 H    -2.992048    -4.004594    -2.042046
 H     0.602436    -3.479623    -2.976096
 H     0.451450    -1.796348    -3.511149
 H    -0.242517    -3.119235    -4.491249
 H    -4.374177     0.802846    -0.659970
 H    -6.864116     0.805209    -0.885429
 H    -6.177502    -0.767488    -1.344954
 H    -6.706065     0.370297    -2.606207
 H    -5.466875     2.925931    -1.082182
 H    -5.518547     2.648513    -2.829820
 H    -3.954629     2.901519    -2.019710
 H    -2.971093     4.140151     1.525266
 H    -2.749721     2.416463     1.917888
 H    -3.273564     2.885623     0.296400
 H     2.197807     4.020677     2.934608
 H     1.556171     5.076721     1.661341
 H     2.164860     3.459747     1.246652
 H     0.814141     2.100083     3.870400
 H     1.144596     1.497067     2.231565
 H    -0.536137     1.476887     2.885559
 H     0.046228     4.425719     4.175221
 H    -1.512253     3.870608     3.524153
 H    -0.737967     5.318750     2.853730
 H     0.826275     5.546897    -2.046474
 H     0.909224     3.780910    -1.854874
 H     1.591955     4.843462    -0.606623
 H    -0.790343     6.920303    -0.628061
 H    -0.011234     6.289750     0.835472
 H    -1.771071     6.135208     0.628299
 H    -1.578654     5.382938    -2.458120
 H    -2.704553     4.708858    -1.260178
 H    -1.637736     3.625310    -2.192949
 H     1.581049    -1.431239    -1.269380
 H     5.798415     2.604990    -2.378782
 H     4.421524     1.545053    -2.748668
 H     6.069960     0.878174    -2.672384
 H     7.079035     2.382050    -0.286391
 H     7.249843     0.616313    -0.370976
 H     6.518523     1.375437     1.059437
 H     4.834496     3.487583    -0.430836
 H     4.229098     2.505648     0.913622
 H     3.347629     2.535374    -0.624335
 H     5.697401    -1.689931     2.998398
 H     6.530531    -0.709230     1.775459
 H     5.981782    -2.348951     1.375836
 H     3.913886     0.018627     3.423440
 H     3.086784     0.822284     2.061457
 H     4.812535     1.100645     2.344373
 H     3.092647    -2.029552     2.848098
 H     3.577252    -2.935619     1.400492
 H     2.340065    -1.708923     1.252752
 C     6.483823    -1.804781    -1.605574
 C     4.438672    -3.119270    -1.090024
 C     4.416997    -1.561590    -2.988797
 H     4.712085    -3.892458    -1.830895
 H     4.878504    -3.427662    -0.130475
 H     3.341625    -3.132740    -0.992134
 H     6.815842    -2.652787    -2.232658
 H     6.919476    -0.894359    -2.041786
 H     6.929318    -1.942656    -0.608915
 H     4.788341    -2.377136    -3.636349
 H     3.316935    -1.593898    -3.010407
 H     4.730993    -0.613571    -3.443702
****
  180
5
Al    -0.145918    -0.510943     0.601605
 C     1.793509     1.322727     0.568372
 H     2.244902     1.133814     1.556913
 H     1.949800    -0.026495    -1.874240
 N    -1.750020    -0.285028    -0.301773
Na    -1.579412     2.171675     0.223290
 O     0.373949     1.261466     0.700848
Si     2.163255    -0.347885    -0.420345
Si     4.432510    -1.096249    -0.576155
 C     2.283133     2.682381     0.134452
 N    -4.013106    -0.143321    -1.052789
 O    -1.688901     3.557843     2.233615
Si    -0.622382    -1.568652     2.805768
 C     3.028817     3.474161     1.044116
 N    -3.018405    -2.075499    -1.388289
 O    -0.954214     4.405357    -0.275892
 C     3.540282     4.711068     0.637858
 H     4.122764     5.299121     1.353959
 C     3.319286     5.222829    -0.640935
 C     1.996984     3.222955    -1.138385
 C     2.522907     4.467019    -1.500968
 H     2.307161     4.852424    -2.503389
 C     3.922474     6.526130    -1.076947
 H     3.289876     7.038903    -1.816851
 H     4.076175     7.206255    -0.226141
 H     4.907248     6.366302    -1.547546
 C     3.254196     3.057782     2.474454
 H     3.758069     3.860608     3.030868
 H     2.306736     2.835232     2.988367
 H     3.876839     2.156404     2.565152
 C     4.610113    -0.803658     2.267288
 H     5.147187    -0.422237     3.155275
 H     3.645549    -0.276288     2.215654
 H     4.394130    -1.863379     2.449241
 C     5.457508    -0.580200     1.009509
 C     1.145013     2.512402    -2.149845
 H     0.601288     3.242134    -2.766401
 H     1.758412     1.904471    -2.832960
 H     0.430097     1.827010    -1.679105
 C     5.798753     0.912205     0.946176
 H     6.224769     1.236974     1.913157
 H     6.548110     1.136791     0.174459
 H     4.918150     1.538861     0.743470
 C     6.767624    -1.362085     1.160074
 H     7.319999    -0.996861     2.045477
 H     6.599504    -2.438365     1.308400
 H     7.430826    -1.243812     0.290886
 C     5.184990    -0.257232    -2.190241
 C     4.851589     1.239907    -2.224098
 H     5.197288     1.673609    -3.180596
 H     3.769733     1.416214    -2.153070
 H     5.327148     1.811009    -1.417935
 C     6.706419    -0.421168    -2.285035
 H     7.070523     0.022857    -3.229955
 H     7.233250     0.091806    -1.467651
 H     7.021438    -1.474447    -2.277393
 C     4.558464    -0.871765    -3.447186
 H     4.917769    -0.327498    -4.339607
 H     4.827803    -1.928472    -3.584640
 H     3.460664    -0.794678    -3.437773
 C     4.347742    -3.043426    -0.776249
 C     4.079628    -3.694604     0.582979
 H     3.889222    -4.774740     0.445827
 H     4.927058    -3.601598     1.276781
 H     3.190880    -3.270444     1.069268
 C     5.619105    -3.658339    -1.368461
 H     5.520689    -4.759129    -1.400666
 H     5.807688    -3.322634    -2.398422
 H     6.514559    -3.428747    -0.772193
 C     3.153782    -3.402499    -1.667935
 H     3.057690    -4.501708    -1.740450
 H     2.207976    -3.026129    -1.245468
 H     3.244916    -3.012167    -2.690233
 C    -2.486821    -1.971654     2.848844
 H    -2.815602    -2.434626     3.793698
 H    -3.065948    -1.049298     2.699102
 H    -2.750610    -2.648901     2.023171
 C    -0.309567    -0.356485     4.304288
 C    -1.369319     0.744346     4.231022
 H    -1.172332     1.518815     4.996657
 H    -1.369923     1.254306     3.254762
 H    -2.380647     0.353428     4.416477
 C     1.061660     0.308868     4.175786
 H     1.216473     1.041357     4.990763
 H     1.891776    -0.410449     4.220322
 H     1.137780     0.850069     3.221074
 C    -0.427856    -1.053371     5.660219
 H    -0.342505    -0.317039     6.481825
 H    -1.398324    -1.562281     5.778310
 H     0.362922    -1.802550     5.814495
 C     0.319009    -3.260212     3.008644
 C     1.758255    -3.029718     3.463692
 H     2.337625    -3.970409     3.414929
 H     2.269155    -2.295756     2.823677
 H     1.815446    -2.665369     4.500411
 C     0.345899    -3.902133     1.618900
 H     0.809244    -4.906004     1.652665
 H    -0.659823    -4.022280     1.192479
 H     0.922712    -3.296199     0.901930
 C    -0.374747    -4.210245     3.986761
 H     0.172839    -5.169778     4.043526
 H    -0.422039    -3.799074     5.006275
 H    -1.405548    -4.443232     3.679106
 C    -2.778332    -0.798500    -0.837764
 C    -4.308665    -2.153447    -1.905537
 H    -4.671758    -3.055286    -2.384892
 C    -4.917580    -0.970204    -1.705814
 H    -5.915765    -0.634977    -1.969456
 C    -2.075312    -3.127274    -1.550654
 C    -2.303696    -4.362459    -0.909542
 C    -1.383066    -5.393468    -1.125264
 H    -1.532790    -6.356229    -0.632135
 C    -2.582205     4.465571     2.813226
 H    -2.144682     4.928382     3.716841
 H    -2.881324     5.268093     2.114508
 H    -3.480193     3.908708     3.108084
 C    -0.392910     4.067041     2.001778
 H     0.230801     3.189187     1.781176
 H     0.003779     4.563631     2.906492
 C    -0.346485     5.025596     0.833408
 H    -0.876948     5.972054     1.060884
 H     0.709547     5.270853     0.614793
 C    -1.017462     5.235930    -1.399639
 H    -1.642732     6.127723    -1.203116
 H    -0.010048     5.568821    -1.705092
 H    -1.468508     4.662042    -2.218291
 C    -6.508508     0.296466     1.300060
 H    -6.682611    -0.176264     0.323185
 H    -6.758954    -0.440294     2.078827
 H    -7.204944     1.145069     1.396047
 C    -4.809018     1.314615     2.849779
 H    -3.774431     1.666356     2.964338
 H    -5.492253     2.143697     3.095578
 H    -4.975530     0.527670     3.600204
 C    -5.058400     0.761962     1.452723
 H    -4.410899    -0.118434     1.320892
 C    -2.204658     2.266966    -3.819452
 H    -1.383477     2.219143    -3.091773
 H    -1.854561     1.785325    -4.745043
 H    -2.397372     3.325374    -4.058671
 C    -4.583330     1.591617    -4.319945
 H    -5.464065     1.038969    -3.961498
 H    -4.898920     2.625529    -4.534222
 H    -4.258653     1.132956    -5.266724
 C    -3.449223     1.560575    -3.294761
 H    -3.179447     0.508333    -3.134169
 C    -4.698047     1.730587     0.346339
 C    -4.894001     3.109482     0.476622
 H    -5.281668     3.511429     1.413998
 C    -4.610758     3.976509    -0.575707
 H    -4.769578     5.050650    -0.452996
 C    -4.135549     3.479626    -1.785133
 H    -3.935515     4.167157    -2.610270
 C    -3.919334     2.108499    -1.963125
 C    -4.203380     1.248045    -0.882375
 C     0.488400    -1.499848    -3.930883
 H     1.297446    -1.555568    -3.192525
 H     0.674701    -2.250200    -4.716117
 H     0.545040    -0.509057    -4.406891
 C    -1.957694    -1.671500    -4.372592
 H    -2.976700    -1.716568    -3.964196
 H    -1.878516    -0.755569    -4.979396
 H    -1.826995    -2.531505    -5.048683
 C    -0.877951    -1.682799    -3.284060
 H    -1.038528    -0.823392    -2.611863
 C    -4.549824    -5.470395    -0.866756
 H    -5.482898    -5.602243    -0.296786
 H    -4.804262    -5.018163    -1.835763
 H    -4.138686    -6.470668    -1.076450
 C    -3.240918    -5.336587     1.251971
 H    -4.161911    -5.426546     1.848067
 H    -2.854010    -6.355220     1.094837
 H    -2.504244    -4.788972     1.852093
 C    -3.541007    -4.634780    -0.071096
 H    -4.004745    -3.663953     0.164008
 C    -0.992786    -2.941045    -2.440320
 C    -0.092705    -3.995986    -2.599769
 H     0.761772    -3.877465    -3.265232
 C    -0.277147    -5.207845    -1.941639
 H     0.442974    -6.017440    -2.081506
****
  163
5anion
 C    -5.049236    -3.344991    -1.816537
 C    -5.654238    -2.708677    -0.738238
 C    -5.354674    -1.380706    -0.421291
 C    -4.424607    -0.695397    -1.232367
 C    -3.830945    -1.315976    -2.348132
 C    -4.148416    -2.650652    -2.613789
 N    -4.093291     0.649834    -0.944720
 C    -2.811883     1.078877    -0.486104
 N    -2.952715     2.490839    -0.505639
 C    -4.204177     2.860238    -0.982607
 C    -4.897559     1.737280    -1.258124
 C    -1.916799     3.443105    -0.318177
 C    -1.487420     3.753932     0.982329
 C    -0.567324     4.794858     1.137252
 C    -0.108526     5.513608     0.040252
 C    -0.511448     5.163311    -1.244049
 C    -1.397016     4.103474    -1.450189
 N    -1.831428     0.374956    -0.163565
Al    -0.321760    -0.163472     0.676523
Si    -1.153119    -1.686575     2.452262
 C    -1.541567    -3.461637     1.724979
 C    -2.701454    -4.155655     2.439919
 C    -6.050218    -0.699415     0.741983
 C    -6.242052    -1.614965     1.949048
 C    -2.038479     2.993364     2.169981
 C    -1.076028     2.966913     3.349016
 C    -1.696279     3.587473    -2.844019
 C    -1.688665     4.666500    -3.920391
 C    -2.895673    -0.567237    -3.273141
 C    -3.469607    -0.483280    -4.687470
 O     0.809118     1.127644     1.270859
 C     2.124323     0.656545     1.036968
 C     3.171580     1.733636     1.143943
 C     4.134702     1.669259     2.177918
 C     5.154107     2.625725     2.242925
 C     5.232394     3.686436     1.342319
 C     4.225765     3.786364     0.381210
 C     3.202470     2.842425     0.268618
 C     4.061631     0.638415     3.275331
 C     6.354878     4.682876     1.401110
 C     2.160686     3.034650    -0.790148
Si     1.842431    -0.475969    -0.569003
Si     3.600302    -1.882607    -1.352859
 C     2.722773    -3.300570    -2.392346
 C     1.598877    -2.680482    -3.229511
 C     4.617889    -2.640170     0.140902
 C     5.446028    -3.873020    -0.233674
 C     4.778038    -0.804226    -2.507854
 C     4.064537    -0.466805    -3.821647
 C    -2.849286    -0.950504     2.934556
 C    -0.141316    -1.761857     4.123650
 C    -0.771228    -2.698924     5.153559
 C     3.642835    -3.021368     1.259248
 C     5.564391    -1.579506     0.712110
 C     5.090155     0.535198    -1.827552
 C     6.097098    -1.506563    -2.847170
 C     2.043501    -4.290489    -1.440987
 C     3.665678    -4.073971    -3.317913
 C    -0.129857    -0.333894     4.676957
 C     1.311982    -2.167092     3.885016
 C    -0.305204    -4.358023     1.778617
 C    -1.924480    -3.257682     0.255780
 C    -3.413927     3.527751     2.573373
 C    -0.712664     2.461474    -3.177002
 C    -1.497831    -1.172510    -3.257613
 C    -7.407277    -0.132903     0.313150
 H     2.387357    -0.097886     1.802695
 H     1.749079     0.432466    -1.775440
 H     5.895683     2.550202     3.045419
 H     4.230730     4.632825    -0.314211
 H     6.011184     5.695234     1.137470
 H     6.804200     4.726456     2.404900
 H     7.160927     4.421220     0.693613
 H     4.821106     0.845177     4.043765
 H     3.074595     0.649709     3.763285
 H     4.226334    -0.389635     2.920453
 H     4.201205    -3.363747     2.150740
 H     3.025886    -2.166306     1.567551
 H     2.954780    -3.827241     0.973966
 H     2.155731     4.073416    -1.146724
 H     2.348786     2.377474    -1.653244
 H     1.163430     2.778067    -0.408917
 H     6.001724    -1.942628     1.660934
 H     6.401403    -1.356083     0.035432
 H     5.050050    -0.631209     0.926179
 H     6.021968    -4.218868     0.645679
 H     4.817064    -4.715416    -0.557021
 H     6.168842    -3.666831    -1.037264
 H     5.680625     1.171208    -2.513802
 H     4.174171     1.086203    -1.572864
 H     5.668334     0.431544    -0.901367
 H     6.694909    -0.873066    -3.529965
 H     6.715071    -1.686624    -1.955478
 H     5.944506    -2.473959    -3.348525
 H     4.683353     0.240876    -4.404608
 H     3.900568    -1.350751    -4.455076
 H     3.090965     0.015309    -3.642858
 H     1.435208    -5.007401    -2.023431
 H     2.760357    -4.879149    -0.850583
 H     1.362670    -3.778123    -0.744263
 H     3.108873    -4.879951    -3.832867
 H     4.098441    -3.432703    -4.100179
 H     4.497822    -4.546872    -2.775349
 H     1.039590    -3.477352    -3.755218
 H     0.881232    -2.145293    -2.590467
 H     1.959017    -1.974548    -3.988563
 H    -3.397378    -1.528450     3.697175
 H    -2.732779     0.080051     3.304506
 H    -3.463670    -0.891209     2.024144
 H     0.512699    -0.272426     5.576453
 H     0.261477     0.377114     3.931181
 H    -1.135753     0.005331     4.969550
 H     1.891005    -2.109699     4.827092
 H     1.415586    -3.188959     3.495522
 H     1.792774    -1.488827     3.165490
 H    -0.236448    -2.632835     6.121401
 H    -1.827686    -2.450056     5.345627
 H    -0.729874    -3.751510     4.831633
 H    -0.475292    -5.288756     1.203848
 H     0.574728    -3.858762     1.343423
 H    -0.048187    -4.651783     2.808371
 H    -2.218156    -4.218667    -0.208372
 H    -2.764773    -2.558168     0.133593
 H    -1.082026    -2.850417    -0.326853
 H    -2.886018    -5.154380     1.998275
 H    -2.509082    -4.300132     3.514557
 H    -3.637355    -3.584113     2.342600
 H    -5.896091     1.612770    -1.663569
 H    -4.487176     3.904776    -1.075873
 H    -6.362800    -3.261137    -0.117801
 H    -4.126014     3.489719     1.735421
 H    -3.831409     2.927863     3.398206
 H    -3.342951     4.573845     2.915131
 H    -0.098152     2.581308     3.022209
 H    -0.946897     3.964239     3.801236
 H    -1.464649     2.303593     4.135748
 H    -2.167338     1.951905     1.835789
 H    -0.725182     1.675930    -2.407040
 H    -0.957580     2.002103    -4.148531
 H     0.316784     2.849133    -3.230305
 H    -2.363809     5.499093    -3.667709
 H    -0.681220     5.083804    -4.077907
 H    -2.014000     4.242563    -4.883232
 H    -2.706548     3.148798    -2.831871
 H    -0.202857     5.045746     2.133938
 H     0.602904     6.330659     0.185053
 H    -0.101074     5.699477    -2.102094
 H    -1.086783    -1.140960    -2.238950
 H    -1.503586    -2.218875    -3.602405
 H    -0.817183    -0.607922    -3.913030
 H    -4.469631    -0.022143    -4.688068
 H    -2.812490     0.123720    -5.330780
 H    -3.558679    -1.479435    -5.150719
 H    -2.811411     0.460451    -2.895693
 H    -7.893694     0.387963     1.153504
 H    -7.317056     0.580881    -0.516245
 H    -8.075902    -0.945055    -0.016239
 H    -6.590707    -1.030829     2.814564
 H    -6.999051    -2.391539     1.754143
 H    -5.306482    -2.111918     2.235485
 H    -5.409184     0.142619     1.048814
 H    -3.679258    -3.151963    -3.464211
 H    -5.280788    -4.390827    -2.033643
****
  210
6
Si    -2.544073     1.528946    -0.771039
Si    -3.671275     3.438601    -1.565319
 C    -3.120094     3.667023    -3.442486
 C    -3.060689     2.315007    -4.165060
 H    -4.035527     1.815147    -4.228014
 H     0.741256     3.167789     3.162474
 H    -2.365859     1.624657    -3.662546
 H    -1.398085     4.174488     0.361533
 C    -1.699887     4.241715    -3.492941
 H    -0.995194     3.624778    -2.912327
 H    -1.341967     4.255150    -4.538842
 H    -1.642940     5.273037    -3.117685
 C    -1.708585     5.069996    -0.197041
 H    -1.083582     5.135210    -1.097877
 H    -1.484268     5.956491     0.424628
 C    -3.210315     5.034013    -0.507431
 C    -4.058312     4.593652    -4.223908
 H    -5.072500     4.176582    -4.311350
 H    -4.145989     5.591843    -3.772366
 H    -3.677692     4.731535    -5.252976
 C    -3.600494     6.337485    -1.213883
 H    -3.025238     6.502570    -2.136359
 H    -3.394248     7.196045    -0.548437
 H    -4.668881     6.376562    -1.472668
 C    -3.924673     4.988327     0.846453
 H    -3.585090     5.834871     1.470628
 H    -5.016902     5.069301     0.758679
 H    -3.693680     4.065128     1.395886
 C    -5.580322     3.015593    -1.419746
 C    -6.487954     4.242155    -1.559890
 H    -6.343166     4.763276    -2.518030
 H    -6.333883     4.974705    -0.754904
 H    -7.547818     3.930821    -1.513598
 C    -5.979048     2.002110    -2.497298
 H    -5.946965     2.425379    -3.511385
 H    -5.332767     1.112239    -2.480297
 H    -7.015974     1.662116    -2.319184
 C    -5.846693     2.339546    -0.067574
 H    -5.595208     2.971856     0.793690
 H    -6.918517     2.079514     0.013919
 H    -5.274310     1.403585     0.034004
 C    -0.775261     1.753062    -0.682888
 H    -0.134256     2.601523    -0.973741
 O    -0.090105     0.718647    -0.131962
Al    -1.524032    -0.242440     0.631126
 C    -3.315115     0.682485     3.707488
 C    -3.484117     2.187127     3.514242
 H    -3.226346     2.481405     2.484778
 H    -2.857156     2.773663     4.203077
 H    -4.534386     2.484526     3.692214
 C    -3.564378     0.317937     5.172355
 H    -3.528403    -0.770176     5.338359
 H    -2.830365     0.779579     5.850533
 H    -4.567138     0.662058     5.487953
 C    -4.349928    -0.024819     2.832177
 H    -4.276190     0.292764     1.780074
 H    -4.231284    -1.116133     2.844909
 H    -5.378124     0.196644     3.175045
 C    -3.750176    -1.233969    -3.091109
 H    -3.583087    -0.268410    -2.590947
 H    -3.070748    -1.279333    -3.955935
 H    -4.779153    -1.264539    -3.483969
 H    -2.393233    -2.314248    -1.877332
 C    -3.458404    -2.387829    -2.144647
 C    -3.699873    -3.724501    -2.855628
 H    -3.120942    -3.772781    -3.791042
 C    -4.254210    -2.354043    -0.851923
 H    -3.412797    -4.587412    -2.237903
 H    -4.764985    -3.833588    -3.114930
 C    -5.466877    -1.667969    -0.764321
 H    -5.786032    -1.029694    -1.588374
 C    -6.290706    -1.806894     0.348603
 H    -7.236058    -1.261343     0.395713
 C    -5.922054    -2.649780     1.388197
 H    -6.589532    -2.772039     2.243847
 C    -4.693766    -3.318780     1.375198
 C    -4.591489    -3.707607     3.897810
 H    -5.659169    -3.503948     4.072648
 H    -4.041507    -2.773676     4.069549
 H    -3.266668    -4.498195     2.422818
 C    -4.342244    -4.274848     2.501810
 H    -4.268965    -4.432672     4.660712
 H    -4.980154    -6.035331     1.344526
 C    -5.118448    -5.586165     2.338591
 H    -4.805577    -6.323879     3.094172
 H    -6.198836    -5.411149     2.464309
 N    -2.601331    -3.799688     0.201180
 C    -3.855159    -3.132290     0.258205
 C    -2.463294    -5.178347     0.061031
 H    -3.320779    -5.840852     0.098998
 H    -0.647670    -6.404765    -0.257147
 C    -1.156134    -5.456532    -0.111515
 H     0.521263    -3.416187     2.026938
 N    -0.466157    -4.252091    -0.069057
 C    -1.345793    -3.168755     0.117315
 H    -2.032298    -2.334619     3.604302
 H    -1.222290    -1.574310     4.998810
 N    -1.010238    -1.944854     0.156018
Si    -1.574500     0.081535     3.083345
 H    -1.005987     2.092715     5.463987
 C    -0.127605     1.503117     5.159768
 C    -0.114043     1.235371     3.654531
 C    -0.143030     2.563357     2.894257
 H    -0.128784     2.403796     1.806278
 H    -1.032694     3.162960     3.128026
 H     0.770468     2.077037     5.458014
 H    -0.130024     0.570786     5.747592
 C     1.185986     0.509068     3.294495
 H     1.195179     0.251827     2.222756
 H     2.062134     1.151847     3.494740
 H     0.809791    -2.892943    -4.410182
 H     1.316877    -0.417431     3.872604
 H    -0.901965    -3.327577    -4.606859
 H    -0.418049    -2.212483    -3.313153
 C    -0.119149    -3.116430    -3.862669
 H    -0.515609    -5.811402    -4.368329
 H    -0.296041    -2.025605     3.543443
 H    -0.900588    -4.417768    -2.374322
 C    -1.253036    -1.614947     3.897701
 C     0.309537    -5.600042    -3.670717
 C     1.133768    -4.046450    -1.883943
 H     1.240395    -5.546133    -4.257863
 C     0.049652    -4.298568    -2.912710
 H     0.399181    -6.453002    -2.981219
 C     0.866641    -4.057995    -0.502235
 C     2.449151    -3.797987    -2.293453
 H     2.689811    -3.774741    -3.358040
 C     3.452002    -3.556156    -1.363713
 H     4.462190    -3.336623    -1.709283
 C     3.168212    -3.570396     0.001284
 H     3.966472    -3.363401     0.715225
 C     1.872105    -3.824427     0.459842
 C     2.472393    -3.045505     2.801070
 H     2.095181    -2.999697     3.833410
 C     1.524420    -3.862620     1.934328
 C     1.440503    -5.306357     2.434633
 H     1.144137    -5.328460     3.494797
 H     0.700840    -5.889702     1.868523
 H     2.416644    -5.809065     2.342016
 H     3.481032    -3.486411     2.842054
 H     2.566885    -2.012991     2.435806
Na     1.285029    -0.979072    -0.460141
 H     3.052855     0.329533     1.247076
 H     2.317640    -0.846033    -4.913497
 N     3.276816     0.131527     0.271253
 C     3.209028    -0.811875    -4.285763
 C     3.279785     0.118135    -3.243999
 C     4.451150     0.133131    -2.465223
 C     5.520595    -0.755720    -2.688412
 H     5.545230    -1.457496    -0.072201
 H     6.219136    -2.355663    -3.957051
 C     4.262715    -1.683036    -4.542545
 H     4.192049    -2.391251    -5.372040
 C     6.732327    -0.765533    -1.774312
 H     6.849252     0.252862    -1.372597
 C     6.494147    -1.690559    -0.577761
 H     6.459990    -2.744169    -0.898810
 H     7.312434    -1.594050     0.153007
 C     8.032609    -1.113910    -2.490306
 H     8.049185    -2.161027    -2.831365
 H     8.885732    -0.986451    -1.806850
 H     8.199313    -0.469989    -3.367034
 C     5.659382    -0.820191     2.999953
 H     4.651918    -1.087249     2.652946
 C     6.087071     0.535690     2.443567
 H     6.074963     0.458318     1.347565
 H     7.617539     0.965753     3.946369
 C     7.516732     0.890814     2.852078
 H     8.220702     0.118304     2.504473
 H     7.827468     1.854528     2.421113
 C     5.460307     2.208877    -1.550210
 H     5.962388     2.442374    -2.483807
 N     4.596723     1.118137    -1.447439
 C     4.091500     1.035268    -0.165505
 C     2.157342     1.107215    -2.989006
 H     2.095427     1.260213    -1.898748
 H     2.554871     2.373788    -4.715773
 H     3.408983     2.891138    -3.240121
 C     2.469440     2.465780    -3.621369
 H     1.661577     3.180345    -3.401472
 C     0.797400     0.604106    -3.456930
 H    -0.004658     1.251881    -3.076715
 C     5.121072     1.634797     2.838422
 C     4.918420     1.930564     4.188377
 N     4.655475     2.108304     0.503811
 H     5.434597     1.342714     4.951057
 H     6.046446     3.687177    -0.004863
 C     4.433597     2.403880     1.877139
 C     4.078751     2.969937     4.570507
 H     3.928700     3.192339     5.629447
 C     3.562368     3.449221     2.238637
 C     3.417210     3.718145     3.604672
 H     2.746510     4.525067     3.910748
 H     6.351686    -1.609517     2.668547
 H     5.651983    -0.824913     4.101236
 H     0.721447     0.578860    -4.555388
 C     5.500156     2.814203    -0.345989
 H     0.583296    -0.410178    -3.089980
 H    -2.701683     2.467926    -5.199832
 C     5.404517    -1.659557    -3.748748
 C     3.582738     5.579115     0.893414
 C     2.786383     4.327158     1.270416
 C     2.212496     3.639263     0.034752
 H     1.919727     4.672566     1.857430
 H     1.771509     2.661377     0.274806
 H     1.413014     4.268081    -0.384756
 H     2.963087     3.502917    -0.756558
 H     3.946264     6.112219     1.784712
 H     4.452452     5.327588     0.267898
 H     2.950649     6.270537     0.314836
****
  143
mechanism 6 Int1
 C    -0.225828     2.196142     4.357355
 C    -1.396888     2.758069     3.871599
 C    -2.243079     2.042095     3.018318
 C    -1.881528     0.720659     2.678068
 C    -0.738377     0.100458     3.236712
 C     0.093164     0.878965     4.046592
 N    -2.735568    -0.039519     1.827657
 C    -2.409907    -0.560696     0.557447
 N    -3.541650    -1.348669     0.251012
 C    -4.470099    -1.323646     1.282820
 C    -3.979164    -0.513717     2.240405
 C    -3.554810    -2.234643    -0.849259
 C    -4.075056    -1.788315    -2.084112
 C    -4.030924    -2.670064    -3.170854
 C    -3.486529    -3.948301    -3.035705
 C    -2.971066    -4.367380    -1.811851
 C    -2.986986    -3.516976    -0.696714
 N    -1.395043    -0.435930    -0.190870
Al     0.163173     0.474311    -0.595705
Si    -0.372105     2.748904    -1.403908
 C     0.569638     4.116048    -0.396721
 C    -0.173444     5.453795    -0.398938
 C    -3.536971     2.687240     2.554266
 C    -3.368196     4.152256     2.149427
 C    -4.661884    -0.397416    -2.204460
 C    -4.522447     0.199629    -3.599664
 C    -2.381560    -3.963259     0.617413
 C    -3.177111    -5.118798     1.223032
 C    -0.472384    -1.387043     3.065707
 C    -1.542104    -2.219664     3.783584
 O     0.619450    -0.611526    -2.150663
 C     1.237275    -1.645079    -1.650390
Si     2.057806    -0.976940     0.027192
Si     4.410624    -0.778512    -0.014976
 C     4.900894     0.525047     1.364081
 C     4.023263     0.321196     2.605923
 C     4.931323    -0.196879    -1.802078
 C     6.383085     0.288874    -1.872686
 C     5.084687    -2.572345     0.402538
 C     4.886477    -2.886381     1.889791
 C    -2.235314     2.947311    -1.060619
 C    -0.182326     2.912842    -3.336059
 C    -0.440243     4.346532    -3.804069
 C     4.003837     0.934747    -2.257733
 C     4.743925    -1.344210    -2.801346
 C     4.295070    -3.631961    -0.379537
 C     6.572934    -2.720349     0.065889
 C     4.618872     1.948193     0.874093
 C     6.376591     0.429397     1.765625
 C    -1.226146     1.992587    -3.976504
 C     1.197056     2.452945    -3.810625
 C     1.986656     4.318380    -0.933206
 C     0.661512     3.601912     1.043535
 C    -6.125692    -0.390229    -1.756601
 C    -0.899175    -4.306425     0.473200
 C     0.894199    -1.825016     3.577753
 C    -4.609302     2.597747     3.645939
Na    -1.130363    -1.990838    -2.176100
 H     1.822944    -2.085057     1.018790
 H     4.228148     1.202934    -3.305937
 H     2.947186     0.633823    -2.221699
 H     4.109828     1.847386    -1.658973
 H     4.908350    -0.966837    -3.826734
 H     5.457076    -2.165287    -2.640795
 H     3.724984    -1.764563    -2.766366
 H     6.631607     0.575084    -2.910965
 H     6.556813     1.175366    -1.245052
 H     7.102739    -0.484196    -1.565825
 H     4.650913    -4.638272    -0.091428
 H     3.216873    -3.586670    -0.162808
 H     4.412444    -3.541990    -1.466187
 H     6.924536    -3.727294     0.356780
 H     6.766647    -2.611658    -1.011252
 H     7.202162    -1.989461     0.594910
 H     5.185371    -3.932102     2.086181
 H     5.495767    -2.248716     2.545974
 H     3.832738    -2.785432     2.192913
 H     4.783379     2.662903     1.700776
 H     5.275219     2.254068     0.047250
 H     3.574761     2.065243     0.546513
 H     6.616833     1.216951     2.503253
 H     6.622795    -0.535129     2.232921
 H     7.053261     0.568140     0.909089
 H     4.291961     1.066466     3.377041
 H     2.957592     0.472845     2.365608
 H     4.131137    -0.673320     3.057600
 H    -2.645736     3.918578    -1.381631
 H    -2.790052     2.149438    -1.576739
 H    -2.435215     2.824711     0.011818
 H    -1.095701     1.970517    -5.074226
 H    -1.122881     0.955875    -3.613155
 H    -2.254510     2.326463    -3.774402
 H     1.274221     2.551650    -4.909592
 H     2.015977     3.040088    -3.371789
 H     1.369594     1.396012    -3.561309
 H    -0.438629     4.397651    -4.909020
 H    -1.415752     4.727517    -3.460486
 H     0.335052     5.041811    -3.447940
 H     2.564899     4.975490    -0.257775
 H     2.533014     3.365644    -1.010257
 H     1.991283     4.787354    -1.928869
 H     1.119835     4.361602     1.703753
 H    -0.324346     3.356699     1.466688
 H     1.279373     2.691196     1.116131
 H     0.375574     6.199379     0.205773
 H    -0.284185     5.869626    -1.411480
 H    -1.182260     5.365072     0.033164
 H    -4.394225    -0.244904     3.204862
 H    -5.394001    -1.892301     1.243679
 H    -1.653565     3.783891     4.142248
 H    -6.237126    -0.737125    -0.720065
 H    -6.538330     0.628568    -1.814762
 H    -6.735257    -1.041971    -2.402764
 H    -3.485415     0.157614    -3.963026
 H    -5.166774    -0.309578    -4.333897
 H    -4.823430     1.257518    -3.585460
 H    -4.094335     0.238574    -1.506308
 H    -0.313026    -3.461668     0.078077
 H    -0.472219    -4.563249     1.454608
 H    -0.738667    -5.170358    -0.191337
 H    -4.235461    -4.849302     1.358673
 H    -3.136443    -6.017114     0.586318
 H    -2.766888    -5.389393     2.207960
 H    -2.454961    -3.116009     1.311530
 H    -4.421901    -2.353368    -4.139343
 H    -3.460577    -4.620984    -3.896400
 H    -2.536551    -5.365772    -1.720583
 H     1.712468    -1.239826     3.141793
 H     0.954755    -1.748254     4.675543
 H     1.069203    -2.877948     3.311942
 H    -2.557628    -2.042128     3.407336
 H    -1.325754    -3.293130     3.665259
 H    -1.537937    -1.997137     4.862582
 H    -0.511467    -1.608090     1.985323
 H    -5.561391     3.021867     3.290347
 H    -4.800513     1.566867     3.972633
 H    -4.296947     3.167741     4.535279
 H    -4.280492     4.514992     1.652175
 H    -3.200128     4.796248     3.026342
 H    -2.526910     4.300148     1.460449
 H    -3.890342     2.126577     1.674146
 H     0.999011     0.440502     4.464493
 H     0.438521     2.781160     4.997505
****
  143
mechanism 6 TS1
 C     3.261188     2.726320    -1.661303
 C     2.587054     3.005721    -0.447778
 C     1.803316     4.164823    -0.280249
 C     1.708328     5.055720    -1.358586
 C     2.350067     4.792139    -2.562989
 C     3.117108     3.636446    -2.713733
 N     2.695801     2.085097     0.620991
 C     2.010838     0.855250     0.705638
 N     2.535629     0.291631     1.878988
 C     3.419574     1.174893     2.494662
 C     3.516937     2.275743     1.727161
 C     2.575220    -1.100461     2.187260
 C     1.528787    -1.683352     2.927005
 C     1.657137    -3.030943     3.275727
 C     2.793168    -3.758517     2.932947
 C     3.819448    -3.157677     2.217359
 C     3.728528    -1.821267     1.818838
 C     0.342322    -0.854586     3.387084
 C     0.737198     0.117803     4.502730
 C     4.880306    -1.183352     1.060699
 C     5.179791    -1.878881    -0.266042
 N     1.120197     0.422257    -0.099522
Al    -0.156875    -0.875952    -0.369824
Si    -2.382454    -0.128143    -1.002214
Si    -4.285225     0.545050     0.216313
 C    -3.777356     2.065998     1.341922
 C    -4.779470     2.342351     2.467407
 C     1.072448     4.447282     1.014584
 C    -0.388445     4.813361     0.773180
 C     4.144989     1.501521    -1.791934
 C     4.288440     0.999416    -3.223855
 C     1.794979     5.529436     1.818791
 C     5.518343     1.786002    -1.176816
Si     0.448075    -3.089274    -1.321331
 C     0.756830    -2.745628    -3.210667
 C    -0.377284    -1.921814    -3.824964
 C     2.049394    -3.838098    -0.642654
 C    -0.918748    -4.417827    -0.930215
 C    -2.166415    -4.258555    -1.798288
 C     6.131480    -1.112324     1.937369
 C    -0.833996    -1.703801     3.846919
 C    -5.628334     1.051303    -1.124384
 C    -6.233512    -0.199390    -1.773272
 C    -4.920555    -0.972395     1.286918
 C    -3.964231    -1.174649     2.461378
 C    -4.978344     1.852496    -2.260084
 C    -6.771773     1.874592    -0.518814
 C    -6.341230    -0.778005     1.826605
 C    -4.874723    -2.273181     0.475010
 C    -3.658085     3.327150     0.479667
 C    -2.391437     1.820019     1.956226
 C    -0.367513    -5.836262    -1.110323
 C    -1.301951    -4.226547     0.542175
 C     2.050850    -1.929072    -3.293018
 C     0.933462    -4.041582    -4.003899
Na     0.575368     2.096508    -1.849209
 H    -2.909338    -1.284435    -1.834478
 H    -1.618865     1.710343     1.178355
 H    -2.353429     0.921480     2.586818
 H    -2.108129     2.681253     2.590238
 H    -5.169073    -3.119441     1.122765
 H    -3.861337    -2.479602     0.101580
 H    -5.548912    -2.271473    -0.389991
 H    -2.928706    -1.274479     2.104029
 H    -4.219379    -2.103455     3.003765
 H    -3.997369    -0.351992     3.190334
 H    -6.612240    -1.629059     2.478270
 H    -6.447427     0.138019     2.425608
 H    -7.089785    -0.740570     1.021933
 H    -4.841408     1.516827     3.191357
 H    -4.469484     3.242816     3.029571
 H    -5.794518     2.530357     2.087011
 H    -3.285314     4.161966     1.100462
 H    -4.623262     3.647121     0.063988
 H    -2.951111     3.179643    -0.353853
 H    -6.432893     2.846112    -0.131713
 H    -7.282123     1.348455     0.301157
 H    -7.530902     2.084600    -1.294753
 H    -6.844873    -0.787164    -1.074096
 H    -5.460363    -0.860432    -2.194555
 H    -4.467352     2.761964    -1.919974
 H    -6.895214     0.105023    -2.604577
 H    -5.754918     2.158313    -2.985235
 H    -4.239684     1.247593    -2.807850
 H    -0.922813     4.887023     1.731505
 H    -0.900019     4.053068     0.164096
 H    -0.492645     5.785334     0.265780
 H     1.087433     3.518124     1.604509
 H     1.811277     6.484304     1.269362
 H     2.836928     5.253041     2.038078
 H     1.281612     5.701688     2.776963
 H    -1.775001    -3.245240     0.712684
 H    -2.025200    -4.999671     0.860933
 H    -2.579106    -3.239907    -1.747926
 H    -1.960899    -4.484938    -2.856106
 H    -2.956329    -4.955712    -1.463421
 H     2.007159    -1.030783    -2.651792
 H     2.931130    -2.512634    -2.979977
 H     0.482838    -6.041294    -0.442504
 H    -0.036320    -6.027571    -2.142487
 H     2.230760    -1.591093    -4.330287
 H     1.212797    -3.819551    -5.050735
 H     0.004650    -4.631084    -4.035149
 H     1.724919    -4.682960    -3.583707
 H    -1.346873    -2.436682    -3.770667
 H    -0.168608    -1.720069    -4.891927
 H    -0.515161    -0.940561    -3.339261
 H    -1.153497    -6.577642    -0.875952
 H     2.249781     5.489539    -3.397767
 H     3.614973     3.443312    -3.665086
 H     2.853557    -3.096818    -0.591055
 H     2.394343    -4.680211    -1.264523
 H     1.893902    -4.210138     0.379877
 H     3.669457     0.696365    -1.210137
 H     3.313113     0.848053    -3.709903
 H     4.879983     1.688532    -3.846954
 H     4.808922     0.030668    -3.227309
 H     6.015306     2.614694    -1.705375
 H     6.164403     0.898780    -1.253689
 H     5.442975     2.055796    -0.113755
 H     4.087076     3.189175     1.863399
 H     5.930843    -0.589675     2.884301
 H     6.504794    -2.118358     2.185851
 H     6.939034    -0.574662     1.416286
 H     4.594066    -0.150261     0.821884
 H     6.061978    -1.423104    -0.741711
 H     5.394593    -2.950191    -0.132647
 H     4.337174    -1.791254    -0.966336
 H     3.906776     0.920890     3.430964
 H     4.703849    -3.740146     1.948418
 H     2.873660    -4.807918     3.226048
 H     0.862583    -3.520700     3.838599
 H    -0.136648     0.713117     4.809441
 H     1.098278    -0.434658     5.384952
 H     1.522653     0.818083     4.190385
 H     0.008864    -0.248651     2.523819
 H    -1.692395    -1.060662     4.081463
 H    -0.589876    -2.263352     4.763719
 H    -1.151925    -2.423235     3.078884
 H    -0.426398    -4.297023     1.209860
 H     1.102302     5.957972    -1.255876
 C    -1.665927     1.573910    -2.003232
 O    -1.307429     1.460991    -3.160763
****
  143
mechanism 6 TS2
 C     0.405346     0.765663     4.533994
 C    -0.732678     1.548394     4.392950
 C    -1.775899     1.157880     3.547050
 C    -1.643373    -0.064480     2.860300
 C    -0.511015    -0.892674     3.017347
 C     0.513121    -0.442947     3.853155
 N    -2.698173    -0.506651     2.013644
 C    -2.621250    -0.604282     0.617357
 N    -3.860392    -1.177927     0.272729
 C    -4.619054    -1.447322     1.405749
 C    -3.905687    -1.027844     2.470939
 C    -4.102082    -1.637539    -1.041062
 C    -4.705034    -0.762259    -1.970759
 C    -4.860347    -1.210566    -3.287781
 C    -4.426225    -2.481206    -3.668548
 C    -3.823100    -3.325801    -2.739613
 C    -3.640396    -2.918188    -1.409908
 N    -1.700254    -0.312355    -0.201488
Al    -0.072501     0.438325    -0.600506
Si    -0.293337     2.873222    -0.931072
 C     0.850415     3.885231     0.271009
 C     0.282566     5.276568     0.560807
 C    -3.020489     2.017567     3.426627
 C    -2.714374     3.511365     3.332456
 C    -5.157280     0.615500    -1.534518
 C    -5.087502     1.655635    -2.646321
 C    -2.908371    -3.813071    -0.430019
 C    -3.606403    -5.161785    -0.267594
 C    -0.448621    -2.258828     2.358215
 C    -1.345993    -3.260830     3.090930
 O     0.243151    -0.456836    -2.204960
 C     1.577530    -0.811429    -2.269860
Si     2.215790    -0.504845    -0.511710
Si     4.557424    -0.819570    -0.245063
 C     5.024414     0.050563     1.446533
 C     4.006961    -0.323670     2.532167
 C     5.358489     0.072137    -1.791333
 C     6.860548     0.320474    -1.611966
 C     4.964596    -2.738398    -0.208382
 C     4.618908    -3.352770     1.152023
 C    -2.096553     3.308690    -0.482391
 C    -0.082258     3.328626    -2.811321
 C    -0.184914     4.836538    -3.047471
 C     4.669380     1.417133    -2.057446
 C     5.120752    -0.782380    -3.042731
 C     4.135771    -3.496344    -1.253364
 C     6.452643    -2.990937    -0.483622
 C     4.949449     1.572935     1.292591
 C     6.433028    -0.316449     1.926705
 C    -1.215486     2.632250    -3.572703
 C     1.245203     2.801881    -3.363717
 C     2.265741     4.017845    -0.288800
 C     0.919475     3.091577     1.579611
 C    -6.562632     0.552162    -0.931182
 C    -1.440152    -3.978894    -0.829751
 C     0.962639    -2.813807     2.236498
 C    -3.971061     1.765403     4.600976
Na    -1.762926    -1.082516    -2.524217
 H     1.730869    -1.834361    -1.364891
 H     5.104590     1.873280    -2.964966
 H     3.594197     1.283671    -2.246864
 H     4.792924     2.140099    -1.241361
 H     5.475334    -0.228288    -3.930817
 H     5.670648    -1.734246    -3.018907
 H     4.045287    -0.989214    -3.188297
 H     7.272183     0.773857    -2.532054
 H     7.071764     1.019638    -0.788494
 H     7.427650    -0.602098    -1.422328
 H     4.436538    -4.560057    -1.255187
 H     3.061192    -3.457087    -1.020361
 H     4.257445    -3.111296    -2.273195
 H     6.666712    -4.071456    -0.391673
 H     6.744453    -2.690294    -1.499698
 H     7.110802    -2.466839     0.225188
 H     4.784499    -4.444624     1.110665
 H     5.241899    -2.963525     1.969480
 H     3.564165    -3.193800     1.419354
 H     5.106194     2.051110     2.276535
 H     5.716682     1.968844     0.612746
 H     3.965877     1.905258     0.926685
 H     6.670288     0.241494     2.851024
 H     6.532562    -1.385868     2.162363
 H     7.206405    -0.063971     1.186244
 H     4.262315     0.196536     3.473909
 H     2.987732    -0.011460     2.252331
 H     3.978805    -1.399539     2.748204
 H    -2.351532     4.362977    -0.678448
 H    -2.790244     2.674152    -1.053621
 H    -2.285343     3.104460     0.581585
 H    -1.109777     2.801959    -4.659865
 H    -1.181548     1.540781    -3.411993
 H    -2.208355     3.002588    -3.274874
 H     1.310136     2.999021    -4.449995
 H     2.114252     3.284043    -2.895878
 H     1.343659     1.714653    -3.220510
 H    -0.149838     5.063641    -4.129484
 H    -1.125534     5.256553    -2.655174
 H     0.646780     5.382168    -2.576038
 H     2.943919     4.445374     0.472708
 H     2.680022     3.042618    -0.587665
 H     2.305256     4.677687    -1.168699
 H     1.484247     3.649797     2.349468
 H    -0.076165     2.878741     1.997318
 H     1.421149     2.119253     1.443149
 H     0.945750     5.826276     1.254477
 H     0.183818     5.885437    -0.351068
 H    -0.711139     5.225357     1.032824
 H    -4.144123    -1.060414     3.528541
 H    -5.596958    -1.915381     1.349439
 H    -0.805950     2.493162     4.935073
 H    -6.606361    -0.134225    -0.073865
 H    -6.874357     1.547740    -0.580194
 H    -7.295192     0.209960    -1.679559
 H    -4.096604     1.678658    -3.123901
 H    -5.842282     1.478795    -3.428988
 H    -5.277670     2.657270    -2.233831
 H    -4.464372     0.930317    -0.738046
 H    -0.912895    -3.012169    -0.855102
 H    -0.912507    -4.610562    -0.099364
 H    -1.336676    -4.461655    -1.815142
 H    -4.656473    -5.035361     0.035866
 H    -3.592882    -5.745487    -1.201738
 H    -3.099546    -5.761762     0.503383
 H    -2.927283    -3.313009     0.548603
 H    -5.319029    -0.555710    -4.030692
 H    -4.556437    -2.812535    -4.701648
 H    -3.477469    -4.314266    -3.052323
 H     1.624269    -2.093735     1.734244
 H     1.397170    -3.069792     3.216073
 H     0.955277    -3.734355     1.633424
 H    -2.396619    -2.940166     3.122291
 H    -1.310494    -4.242525     2.591759
 H    -1.002489    -3.400624     4.128227
 H    -0.828684    -2.133016     1.332748
 H    -4.893590     2.356407     4.489231
 H    -4.256597     0.708409     4.690080
 H    -3.494640     2.058169     5.550168
 H    -3.631436     4.071559     3.095141
 H    -2.329721     3.908432     4.284602
 H    -1.971796     3.733754     2.554783
 H    -3.533686     1.718402     2.498320
 H     1.409072    -1.050139     3.982208
 H     1.219970     1.098051     5.181640
****
  143
6Na
Na     1.842373    -0.827873    -2.548081
 C    -1.545904    -0.701295    -2.168862
 N     1.668712    -0.322839    -0.205805
 C     2.593088    -0.636660     0.600229
 N     3.844699    -1.172174     0.232757
 C     4.612530    -1.464181     1.354522
 H     5.600418    -1.907892     1.280262
 C     3.892041    -1.101325     2.435406
 H     4.136991    -1.161329     3.490390
 N     2.670013    -0.596730     1.999802
 C     4.092945    -1.581013    -1.095838
 C     4.740631    -0.688907    -1.978684
 C     4.904875    -1.086904    -3.311276
 H     5.400571    -0.418058    -4.017214
 C     4.433577    -2.323709    -3.753099
 H     4.571051    -2.615937    -4.797034
 C     3.785462    -3.184638    -2.870423
 H     3.411860    -4.146735    -3.229690
 C     3.595332    -2.829091    -1.527399
 C     2.829695    -3.746507    -0.595945
 H    -0.890514    -3.939695     1.577579
 H     2.824160    -3.274865     0.396588
 C     3.522282    -5.100688    -0.453149
 H     4.562544    -4.985310    -0.113477
 H     2.991314    -5.722799     0.283303
 H     3.537231    -5.655066    -1.405102
 C     1.372554    -3.897722    -1.038756
 H     0.825523    -4.543639    -0.335754
 H     0.846088    -2.930490    -1.057956
 H     1.295805    -4.360943    -2.036017
 C     5.231168     0.655036    -1.482404
 C     5.164396     1.750270    -2.541068
 H     5.379199     2.726976    -2.083601
 C    -6.935978     0.071152    -1.714036
 H     4.167360     1.816072    -3.002546
 H     5.903215     1.597886    -3.343784
 C     6.646272     0.532548    -0.912085
 H     7.356582     0.212929    -1.691315
 H     6.691753    -0.197281    -0.091649
 H     6.986651     1.502307    -0.518112
 H    -4.621868    -1.014477     3.576143
 C    -0.595696    -0.589883     3.736354
 H    -1.504710    -1.187906     3.802211
 C    -0.507530     0.595899     4.460166
 H    -1.351243     0.919917     5.073920
 C     0.649870     1.361210     4.412445
 H     0.712127     2.279990     4.999209
 C     1.725064     0.990166     3.598566
 C     2.998542     1.816448     3.590845
 H     3.576789     1.519438     2.701450
 C     2.757209     3.321555     3.501066
 H     2.152845     3.591876     2.625276
 H     3.718086     3.852968     3.424424
 H     2.242822     3.708216     4.394312
 C     3.838700     1.502734     4.833010
 H     4.800157     2.038987     4.801626
 H     3.306870     1.814826     5.745939
 H     4.050788     0.428736     4.933234
 H     0.813607    -2.238777     1.238731
 C    -0.942563    -2.998662     2.145415
 H    -1.381094    -3.234977     3.128122
 C     1.378564    -3.366097     2.985972
 H     2.418099    -3.012797     3.022733
 H     1.038969    -3.531774     4.020796
 H     1.376019    -4.341746     2.473818
 H    -1.619051    -2.327803     1.597451
Al     0.028982     0.435131    -0.572708
 O    -0.229935    -0.385001    -2.279354
Si     0.328654     2.865567    -0.864252
 C     2.155915     3.255199    -0.466781
 H     2.429565     4.306525    -0.653984
 H     2.368321     3.030657     0.589592
 H     2.821998     2.614577    -1.062978
 C     0.053122     3.396086    -2.718246
 C     1.142594     2.711854    -3.551195
 H     1.009549     2.939087    -4.624972
 H     1.077372     1.615364    -3.442696
 H     2.154917     3.039043    -3.266962
 C     0.167218     4.909392    -2.907284
 H     1.127288     5.304272    -2.536801
 H     0.094112     5.174772    -3.978798
 H    -0.638861     5.447271    -2.385406
 C    -1.305466     2.908379    -3.230135
 H    -1.411981     3.131449    -4.308364
 H    -2.145847     3.392246    -2.713461
 H    -1.418423     1.821935    -3.097539
 C    -0.734068     3.870769     0.414195
 C    -0.157592     5.261782     0.685098
 H     0.867778     5.210989     1.084178
 H    -0.129464     5.887611    -0.219827
 H    -0.773161     5.793564     1.434445
 C    -2.183931     3.988423    -0.048544
 H    -2.293761     4.647665    -0.923092
 H    -2.816836     4.403198     0.757795
 H    -2.593042     3.001335    -0.314348
 H    -4.820923    -0.641677    -3.395196
 C    -0.712557     3.060880     1.712594
 H    -1.211600     2.085904     1.593696
 H     0.308569     2.857352     2.063702
 H    -1.235216     3.600853     2.524092
 H    -5.685612    -2.408206    -2.700648
Si    -4.537962    -0.768521    -0.284341
Si    -2.195837    -0.594010    -0.504882
 C     1.604013    -0.197347     2.852052
 C     0.465295    -1.028393     2.941441
 C     0.444226    -2.388223     2.265300
 C    -4.986769    -2.651620    -0.623375
 C    -3.964824    -3.583187     0.040841
 H    -4.216428    -4.632911    -0.198859
 H    -3.943925    -3.493744     1.134449
 C    -6.386370    -3.022504    -0.120007
 H    -7.177031    -2.400288    -0.562635
 H    -6.469644    -2.939658     0.973703
 C    -4.509142    -1.369475     2.535159
 H    -5.124090    -2.274872     2.433632
 H    -6.611783    -4.073035    -0.381015
 H    -3.456607    -1.656873     2.398913
 C    -4.909172    -2.933997    -2.127593
 H    -5.047692    -4.015679    -2.308089
 H    -3.925961    -2.655635    -2.540705
 C    -4.926596    -0.256080     1.569230
 C    -4.095510     0.978196     1.944528
 H    -4.302091     1.261483     2.993259
 H    -3.015559     0.774796     1.867334
 H    -4.308998     1.854627     1.319468
 C    -6.410630     0.044416     1.806502
 H    -7.056376    -0.811998     1.561473
 H    -6.576642     0.284954     2.872700
 H    -6.764371     0.906888     1.224395
 H    -7.480193     0.089370    -0.758526
 H    -7.420229     0.808694    -2.380016
 C    -5.334154     1.873911    -1.099467
 H    -5.867303     2.076356    -0.160186
 H    -5.768189     2.537506    -1.869108
 H    -4.283714     2.171231    -0.968970
 C    -5.450296     0.417593    -1.559351
 C    -4.783479     0.355989    -2.938761
 H    -3.728343     0.660606    -2.879631
 H    -5.299471     1.051936    -3.625090
 H     4.561249     0.943940    -0.656931
 H    -2.022283    -0.961627    -3.129874
 H    -7.088348    -0.918342    -2.169053
 H    -2.946798    -3.385393    -0.330039
****
    2
CO
 C     0.000000     0.000000     0.000966
 O     0.000000     0.000000     1.129034
****
   23
MesCHO
 C     0.296105    -1.098980    -0.024797
 C     0.808548     0.221451    -0.006236
 C    -0.078177     1.327048    -0.022077
 C    -1.450295     1.092253    -0.057331
 C    -1.977687    -0.202480    -0.079405
 C    -1.088234    -1.277201    -0.060154
 C     2.261039     0.474126     0.032294
 O     3.132802    -0.365605     0.049682
 C     0.403893     2.754006     0.000485
 C    -3.459243    -0.422598    -0.145406
 C     1.177231    -2.311529    -0.005830
 H    -2.133052     1.946979    -0.066617
 H    -1.484428    -2.296683    -0.071654
 H     2.545979     1.553339     0.045141
 H     1.867280    -2.321375    -0.861718
 H     1.823013    -2.326550     0.883855
 H     0.567151    -3.225467    -0.024088
 H    -0.452001     3.442300    -0.016778
 H     0.991343     2.980458     0.903500
 H     1.036900     2.992845    -0.867890
 H    -3.729257    -1.449939     0.135902
 H    -3.998238     0.271122     0.517028
 H    -3.832677    -0.248775    -1.168374
****
  164
TS 5Na
 C     4.162790     2.606122     1.330959
 C     3.730213     1.417784     1.967651
 C     4.702476     0.543160     2.517508
 C     6.055365     0.849814     2.394161
 C     6.498302     2.012834     1.759685
 C     5.529999     2.876407     1.248457
 C     2.298424     1.077665     2.154254
 O     1.358107     1.915788     2.078366
 C     4.306273    -0.717554     3.227073
 C     7.961924     2.298730     1.599142
 C     3.215979     3.568949     0.673492
Si     1.907905    -0.370772    -0.033092
Si     3.143488    -1.611681    -1.638956
 C     4.515529    -0.402228    -2.361977
 C     5.642943    -1.157789    -3.075863
Al    -0.494849    -0.780590     0.335169
Si    -1.432407    -2.269478     2.094482
 C    -0.440019    -1.956738     3.731220
 C     1.036573    -2.308220     3.555409
 N    -1.568284     0.599576    -0.172607
 C    -2.556005     1.230262    -0.672133
 N    -3.770870     0.780988    -1.218086
 C    -4.488147     1.842859    -1.759560
 C    -3.803669     2.977427    -1.526528
 N    -2.645103     2.626030    -0.848127
 C    -4.400866    -0.484652    -1.034188
 C    -5.462935    -0.571145    -0.109363
 C    -6.133637    -1.793374     0.000996
 C    -5.767508    -2.882631    -0.777840
 C    -4.728762    -2.768270    -1.696688
 C    -4.028626    -1.568930    -1.851871
 C    -5.934731     0.617942     0.711207
 C    -7.230142     1.192014     0.128939
 C    -2.941541    -1.416228    -2.901236
 C    -2.428048    -2.748673    -3.429904
 C    -1.683443     3.574909    -0.425905
 C    -1.583729     3.880852     0.948767
 C    -0.643587     4.843679     1.332979
 C     0.158328     5.477601     0.388804
 C     0.056455     5.149196    -0.960810
 C    -0.859838     4.185937    -1.398280
 C    -2.461912     3.176134     1.965069
 C    -3.848922     3.820598     2.019796
 C    -0.913003     3.737918    -2.847905
 C    -0.135995     2.429221    -3.022479
 C    -1.631207    -4.145061     1.622814
 C    -1.972611    -4.193605     0.132469
 C    -3.179978    -1.605040     2.398572
 C    -2.785488    -4.775051     2.408914
 C    -0.357550    -4.954597     1.861439
 C    -6.140823     0.298418     2.190915
 C    -1.825769     3.093303     3.348393
 C    -0.427362     4.795270    -3.831717
 C    -3.410359    -0.550243    -4.074820
 C     1.965336    -2.240762    -3.082425
 C     2.740935    -2.718881    -4.315286
 C     3.956309    -3.114708    -0.684095
 C     5.115637    -2.606250     0.179412
 C     1.005311    -1.124396    -3.509967
 C     1.102690    -3.399049    -2.578328
 C     4.485670    -4.225273    -1.597071
 C     2.916146    -3.710486     0.271775
 C     3.899425     0.590301    -3.354898
 C     5.124763     0.437478    -1.235190
 C    -1.019465    -2.747119     4.905722
 C    -0.551027    -0.457492     4.031595
 H     2.136650     0.175167     2.765662
 H     1.845180     0.908464    -0.885286
 H     6.790123     0.156687     2.815483
 H     5.849767     3.795218     0.746833
 H     8.539971     1.953255     2.469261
 H     8.367686     1.780546     0.713376
 H     8.152324     3.373495     1.465078
 H     5.193520    -1.302501     3.505443
 H     3.734734    -0.511233     4.145818
 H     3.667739    -1.350815     2.590348
 H     3.373144    -4.515453     0.876329
 H     2.532402    -2.953232     0.974423
 H     2.054330    -4.144265    -0.251379
 H     3.754330     4.460601     0.321904
 H     2.756356     3.102496    -0.217244
 H     2.404342     3.871363     1.345902
 H     5.449958    -3.407822     0.863098
 H     5.986840    -2.307332    -0.420161
 H     4.822375    -1.744693     0.795736
 H     4.972279    -5.009633    -0.988674
 H     3.686708    -4.716228    -2.171523
 H     5.234757    -3.857244    -2.313552
 H     5.851646     1.156271    -1.656551
 H     4.361107     1.020278    -0.702124
 H     5.655056    -0.156995    -0.481970
 H     6.366740    -0.434895    -3.495513
 H     6.204024    -1.810564    -2.392039
 H     5.281380    -1.778030    -3.908398
 H     4.665299     1.327772    -3.657036
 H     3.536515     0.108132    -4.273686
 H     3.063211     1.149415    -2.906514
 H     0.381468    -3.699378    -3.357827
 H     1.691771    -4.290792    -2.324446
 H     0.522980    -3.109247    -1.686325
 H     2.036944    -3.123317    -5.066167
 H     3.293805    -1.902763    -4.802072
 H     3.459784    -3.517172    -4.080514
 H     0.338585    -1.491291    -4.311679
 H     0.377252    -0.796058    -2.666271
 H     1.520908    -0.236552    -3.896154
 H    -3.626902    -1.988320     3.330052
 H    -3.153523    -0.506493     2.450704
 H    -3.843286    -1.873327     1.563890
 H     0.030409    -0.204338     4.937240
 H    -0.153985     0.172551     3.216476
 H    -1.591640    -0.148419     4.215877
 H     1.616351    -1.993229     4.442035
 H     1.201393    -3.386095     3.422532
 H     1.467436    -1.798348     2.678698
 H    -0.492276    -2.485909     5.841992
 H    -2.088603    -2.533210     5.064247
 H    -0.911542    -3.833774     4.765584
 H    -0.478474    -5.979259     1.464326
 H     0.515657    -4.509589     1.361825
 H    -0.120884    -5.048310     2.932033
 H    -2.208923    -5.226965    -0.183763
 H    -2.843987    -3.567428    -0.111874
 H    -1.126929    -3.849427    -0.484318
 H    -2.894045    -5.840577     2.134098
 H    -2.623738    -4.732199     3.496879
 H    -3.746229    -4.282986     2.193499
 H    -5.434199     1.680334    -2.264597
 H    -4.028545     4.009631    -1.777372
 H    -6.954995    -1.891415     0.714012
 H    -4.340736     3.820643     1.035631
 H    -4.496858     3.271130     2.720200
 H    -3.782276     4.864040     2.366858
 H    -0.808747     2.674658     3.297309
 H    -1.776976     4.077916     3.840632
 H    -2.431243     2.440975     3.995128
 H    -2.581964     2.140438     1.610665
 H    -0.513435     1.628801    -2.368494
 H    -0.208186     2.066224    -4.058896
 H     0.934206     2.573248    -2.798981
 H    -0.945519     5.756000    -3.691123
 H     0.655587     4.974417    -3.741364
 H    -0.610140     4.458459    -4.862806
 H    -1.966216     3.522668    -3.088283
 H    -0.526448     5.088001     2.389028
 H     0.888603     6.223131     0.710933
 H     0.709692     5.640858    -1.682931
 H    -2.080016    -3.409504    -2.624225
 H    -3.204105    -3.280966    -4.002319
 H    -1.583887    -2.578252    -4.110994
 H    -3.713589     0.456993    -3.760214
 H    -2.597390    -0.439637    -4.809297
 H    -4.265115    -1.022389    -4.585115
 H    -2.097479    -0.894809    -2.416309
 H    -7.535856     2.093560     0.682477
 H    -7.130081     1.464367    -0.930472
 H    -8.047166     0.456937     0.204985
 H    -6.406564     1.217468     2.735973
 H    -6.964885    -0.415917     2.343765
 H    -5.238615    -0.125291     2.647689
 H    -5.158720     1.395554     0.648566
 H    -4.460415    -3.632083    -2.304640
 H    -6.297682    -3.832127    -0.673247
Na     0.409939     2.156560     0.165472
****
  164
5Na
 C    -1.591939    -4.328149    -2.550879
 C    -2.683709    -4.404891    -1.698046
 C    -3.338276    -3.250519    -1.254529
 C    -2.862800    -2.005853    -1.712727
 C    -1.802575    -1.912125    -2.642057
 C    -1.163227    -3.092187    -3.024956
 N    -3.517904    -0.809504    -1.305693
 C    -2.929048     0.250444    -0.588651
 N    -3.941124     1.241492    -0.621795
 C    -5.049315     0.802546    -1.336434
 C    -4.790801    -0.454694    -1.744611
 C    -3.667140     2.586549    -0.283511
 C    -3.774088     2.990655     1.066761
 C    -3.411602     4.304018     1.389572
 C    -2.962837     5.186645     0.405150
 C    -2.879795     4.774557    -0.921156
 C    -3.226902     3.467707    -1.293213
 N    -1.789035     0.387360    -0.054654
Al    -0.256371    -0.295055     0.740835
Si    -0.835819    -1.699568     2.700534
 C    -0.264526    -3.547103     2.483117
 C    -1.102177    -4.522072     3.313004
 C    -4.563865    -3.379058    -0.368025
 C    -4.384062    -4.376763     0.774572
 C    -4.272240     2.013355     2.111512
 C    -3.877595     2.389334     3.533433
 C    -3.142239     3.037918    -2.743943
 C    -4.232137     3.726046    -3.567068
 C    -1.465921    -0.590454    -3.308938
 C    -2.530047    -0.264523    -4.363241
 O     0.531735     1.311169     1.243660
 C     1.929636     1.230964     0.973946
 C     2.572482     2.586333     0.820253
 C     3.521295     3.014824     1.785151
 C     4.186905     4.229492     1.614292
 C     3.924222     5.080401     0.538254
 C     2.927509     4.691280    -0.351682
 C     2.247643     3.474757    -0.224907
 C     3.791329     2.231427     3.043062
 C     4.689244     6.358319     0.353930
 C     1.158702     3.202950    -1.228726
Si     1.965882    -0.178175    -0.418747
Si     4.040868    -1.224487    -0.959148
 C     3.606742    -3.041356    -1.551515
 C     2.325346    -3.013692    -2.391976
 C     5.221918    -1.245545     0.599322
 C     6.388916    -2.229267     0.456348
 C     4.816304    -0.160928    -2.420566
 C     4.022878    -0.384693    -3.713154
 C    -2.740298    -1.719768     2.832685
 C    -0.197932    -0.892236     4.357214
 C    -0.501650    -1.760126     5.578856
 C     4.421235    -1.617979     1.853652
 C     5.803898     0.154234     0.822687
 C     4.724024     1.338806    -2.104900
 C     6.283244    -0.515522    -2.691675
 C     3.302642    -3.925993    -0.339147
 C     4.724894    -3.698212    -2.366777
 C    -0.921344     0.449140     4.504553
 C     1.301553    -0.598137     4.287746
 C     1.209102    -3.715115     2.849975
 C    -0.437524    -3.875929     0.997794
 C    -5.789408     1.836906     2.007835
 C    -1.757239     3.263651    -3.343995
 C    -0.082762    -0.547071    -3.942563
 C    -5.786865    -3.778758    -1.200468
Na    -1.022853     2.611243     0.581522
 H     2.425455     0.753005     1.833823
 H     1.707548     0.526995    -1.728793
 H     4.924561     4.532575     2.363897
 H     2.666891     5.353485    -1.184316
 H     4.145191     7.067294    -0.286973
 H     4.890177     6.851490     1.317023
 H     5.666137     6.168457    -0.121791
 H     4.468475     2.791869     3.702718
 H     2.860431     2.041111     3.598795
 H     4.254300     1.252736     2.854115
 H     5.065183    -1.532853     2.748178
 H     3.557714    -0.954202     2.008855
 H     4.040586    -2.646317     1.824958
 H     0.372657     3.978560    -1.163106
 H     1.540860     3.257060    -2.260051
 H     0.712142     2.208853    -1.116698
 H     6.335435     0.185950     1.791222
 H     6.532269     0.431064     0.047824
 H     5.030235     0.935412     0.842574
 H     7.045798    -2.159218     1.342788
 H     6.052216    -3.273679     0.388387
 H     7.009951    -2.019398    -0.426621
 H     5.101712     1.918921    -2.966996
 H     3.686499     1.655037    -1.923518
 H     5.312781     1.637582    -1.229267
 H     6.655630     0.070987    -3.551787
 H     6.935040    -0.279253    -1.838306
 H     6.424815    -1.578150    -2.936733
 H     4.404937     0.291339    -4.499728
 H     4.115544    -1.410430    -4.097388
 H     2.953197    -0.161240    -3.582004
 H     2.929729    -4.908201    -0.682383
 H     4.187091    -4.116571     0.284552
 H     2.520886    -3.490057     0.298537
 H     4.440712    -4.735813    -2.621760
 H     4.914847    -3.175128    -3.315262
 H     5.675381    -3.747254    -1.815250
 H     2.043265    -4.044683    -2.675301
 H     1.479671    -2.595239    -1.822177
 H     2.429082    -2.434902    -3.318861
 H    -3.119155    -2.333519     3.665985
 H    -3.118333    -0.695305     2.966971
 H    -3.180432    -2.098141     1.898665
 H    -0.543723     0.995619     5.389020
 H    -0.746805     1.088424     3.622364
 H    -2.005861     0.323030     4.637171
 H     1.632058    -0.064532     5.198735
 H     1.913548    -1.506023     4.200624
 H     1.529394     0.047453     3.427385
 H    -0.220447    -1.232639     6.509856
 H    -1.572788    -2.008295     5.654577
 H     0.059732    -2.706770     5.561575
 H     1.570201    -4.716736     2.551263
 H     1.842914    -2.972654     2.342132
 H     1.380701    -3.616280     3.932589
 H    -0.194433    -4.935761     0.794684
 H    -1.465701    -3.705499     0.647874
 H     0.220994    -3.260067     0.364046
 H    -0.760715    -5.560808     3.145914
 H    -1.027960    -4.321766     4.392639
 H    -2.169055    -4.485007     3.045018
 H    -5.403643    -1.141899    -2.317043
 H    -5.927885     1.424363    -1.479304
 H    -3.027443    -5.381376    -1.351034
 H    -6.094508     1.483637     1.013620
 H    -6.135573     1.096736     2.745193
 H    -6.307685     2.787719     2.210739
 H    -2.794111     2.548137     3.636293
 H    -4.395833     3.298952     3.876823
 H    -4.155753     1.579570     4.223334
 H    -3.803129     1.044358     1.873955
 H    -0.993076     2.678217    -2.813958
 H    -1.745178     2.947589    -4.397733
 H    -1.458122     4.323296    -3.318077
 H    -5.232084     3.531750    -3.151213
 H    -4.087121     4.817992    -3.594485
 H    -4.218303     3.358428    -4.604499
 H    -3.337800     1.957762    -2.778860
 H    -3.476210     4.643642     2.424282
 H    -2.680138     6.206138     0.678270
 H    -2.534020     5.476709    -1.683572
 H     0.698078    -0.817831    -3.222136
 H    -0.004858    -1.216189    -4.814322
 H     0.132834     0.472413    -4.296920
 H    -3.539202    -0.189228    -3.933944
 H    -2.301895     0.691336    -4.859800
 H    -2.551128    -1.046872    -5.138390
 H    -1.483596     0.185782    -2.528211
 H    -6.693080    -3.803906    -0.575226
 H    -5.971451    -3.092305    -2.038763
 H    -5.645786    -4.782908    -1.630929
 H    -5.251741    -4.337946     1.450593
 H    -4.307247    -5.410401     0.403426
 H    -3.485381    -4.166641     1.367536
 H    -4.755974    -2.389481     0.076372
 H    -0.327266    -3.048897    -3.723095
 H    -1.076809    -5.239319    -2.863844
****