         144
 STEP:           1
 O      2.744544      9.413583      8.850214
 H      3.453799      9.126196      8.265445
 H      2.986594      8.968047      9.691267
 O      4.141415      6.901685      5.678971
 H      4.863073      6.365366      5.465689
 H      3.780003      7.311963      4.883416
 O     10.069749     10.437401     -0.504628
 H     10.538731     10.128164      0.316580
 H      9.885604     11.454874     -0.340466
 O      9.143467      6.502396     25.542609
 H      9.366773      5.866725     26.271986
 H      8.928666      7.444447     25.923085
 O      3.747898     11.526807      5.093109
 H      3.083504     11.177329      4.413490
 H      3.953930     10.758702      5.746490
 O      9.153417     10.981017     23.876316
 H      8.406496     10.363039     23.846093
 H      9.986586     10.423927     23.936697
 O      9.627710      2.043410      3.944721
 H      9.067518      1.456582      3.279323
 H     10.299750      1.358771      4.157758
 O      4.775812      3.800240      4.629226
 H      5.045969      3.339917      3.837840
 H      4.281990      3.068366      5.109761
 O      0.953163      5.676037     27.700906
 H      0.880479      6.608509     27.353983
 H      1.020865      5.804152     28.684859
 O     13.509398      0.369415     24.794212
 H     14.298692     -0.092500     25.107590
 H     13.390606      1.049188     25.530373
 O      6.484677      6.879648      2.646248
 H      6.762452      6.231549      3.383920
 H      7.242428      7.473801      2.528738
 O      1.885209      7.128103      7.042934
 H      1.944473      7.882166      7.755337
 H      2.801699      6.991571      6.772716
 O     -0.498112     -2.376908     25.310047
 H     -0.191454     -1.521737     25.006896
 H     -1.055676     -2.062520     26.084471
 O      6.652348      5.319887     26.132560
 H      7.545942      5.764254     25.763494
 H      6.470370      4.540254     25.560931
 O     14.312445     12.483554      9.419070
 H     14.446414     13.043427      8.563143
 H     14.683079     11.584459      9.005618
 O      5.586324      2.722739      1.753566
 H      5.042384      2.339832      1.030941
 H      6.091097      3.571440      1.422373
 O      9.189668      9.594982      5.610288
 H     10.055073      9.113264      5.717246
 H      9.159012     10.251277      6.334797
 O      3.881144      7.786894      2.894491
 H      3.498357      6.866785      2.959423
 H      4.864169      7.594203      2.760228
 O      1.306711      2.497159     26.457139
 H      1.171481      3.493182     26.444642
 H      2.260842      2.333031     26.550556
 O     -1.153898      9.087464      1.574343
 H     -0.899350      9.615911      2.320344
 H     -0.448062      8.977710      0.792062
 O     -0.351375      6.078248      2.980969
 H     -1.000316      5.356848      2.712773
 H      0.487050      5.652908      3.088716
 O      6.925717      5.544982      4.905113
 H      7.731100      5.206455      5.389950
 H      6.318066      4.818985      4.946635
 O     11.435067      2.029823     27.713505
 H     12.314770      2.127968     27.338300
 H     11.143187      2.900213     28.078776
 O      9.211204      4.462603      5.831542
 H      9.013505      3.485682      5.933672
 H      9.824950      4.597796      5.083426
 O     11.139665     -0.323263      9.033177
 H     12.106870     -0.075045      9.041937
 H     10.982572     -0.744604      9.886372
 O     -0.672623      8.054304      5.100204
 H     -0.729064      7.418675      4.273334
 H      0.026055      7.764479      5.741546
 O      1.464751     10.625901      3.491622
 H      1.266890      9.737150      3.919400
 H      1.993230     10.453048      2.686179
 O      7.899058      0.723728     25.115916
 H      8.474849      0.036121     24.688258
 H      8.651463      1.033854     25.836078
 O      9.281895      0.679175     -0.107379
 H      8.574245      0.888031      0.595970
 H     10.070114      1.299065     -0.116958
 O      7.225988      4.610035      0.813772
 H      7.108684      4.652890     -0.184635
 H      6.889411      5.464761      1.218188
 O      8.533961      8.636027     -1.303475
 H      9.173490      9.412582     -1.088074
 H      7.735164      8.701035     -0.719327
 O      4.671869      9.330435      6.828507
 H      5.522174      9.244653      7.325608
 H      4.657616      8.406120      6.416408
 O      8.371318      8.816060      2.870951
 H      8.468785      9.151773      3.826885
 H      9.266532      8.792303      2.624999
 O      7.172891      8.143098      7.248295
 H      7.835618      8.626761      6.675572
 H      7.685951      7.257951      7.304262
 O     -0.749594      4.809063      7.864982
 H     -1.496647      4.941973      7.364203
 H     -0.126380      5.572563      7.693973
 O      3.011412      9.917220      1.114562
 H      3.738549     10.445321      0.708884
 H      3.489999      9.229739      1.699137
 O      5.198663     11.151056     -0.148260
 H      5.789232     11.878409      0.170670
 H      5.231200     11.173320     -1.152074
 O      1.162153      2.382532      7.183086
 H      0.792553      3.157225      7.684271
 H      0.576811      2.168473      6.339469
 O     10.320461      3.991774      1.732792
 H      9.494288      4.524701      1.471562
 H     10.142133      3.249582      2.355479
 O      3.423354      1.932278      5.759202
 H      3.500367      0.980675      5.515949
 H      2.591454      2.067888      6.181634
 O      0.107079      0.494720      5.512247
 H     -0.200890     -0.061791      6.302392
 H      0.533964     -0.142033      4.862700
 O      4.316276      2.288904     27.105019
 H      4.162540      3.278833     27.084984
 H      4.721870      2.160073     26.188248
 O      5.766563      2.221332     24.636472
 H      6.610578      1.722824     24.695004
 H      5.587048      2.404230     23.707322
 O      7.430693      0.685305      2.086449
 H      7.016797     -0.019132      2.593294
 H      6.687413      1.263457      1.822772
 O      6.387909     11.179834      4.038702
 H      6.161827     10.410408      3.478381
 H      5.528506     11.487366      4.416486
 O      4.025825      5.210125     27.597365
 H      4.564625      5.833685     26.985505
 H      3.151608      5.601819     27.674738
 O      1.011285      8.664634     27.660890
 H      1.892758      8.986435     28.057084
 H      0.949290      9.086920     26.767304
 O      2.620970      5.243964      3.106687
 H      2.431788      4.880417      2.196871
 H      3.310542      4.720788      3.539472
         144
 STEP:          11
 O      2.747401      9.410793      8.850850
 H      3.448706      9.120180      8.261237
 H      2.985897      8.964621      9.721196
 O      4.143058      6.904079      5.677487
 H      4.871634      6.333018      5.464885
 H      3.754744      7.313027      4.855218
 O     10.072832     10.432907     -0.495461
 H     10.541628     10.135319      0.264843
 H      9.868897     11.460238     -0.345743
 O      9.144059      6.499495     25.544607
 H      9.374221      5.883634     26.250711
 H      8.948189      7.464539     25.915212
 O      3.751424     11.527556      5.096826
 H      3.060843     11.163985      4.388332
 H      3.931001     10.758707      5.733186
 O      9.156693     10.975149     23.868582
 H      8.411021     10.358708     23.820559
 H     10.025819     10.433216     23.918292
 O      9.625781      2.038593      3.955695
 H      9.053127      1.438694      3.284121
 H     10.284588      1.362487      4.140586
 O      4.773136      3.797718      4.627307
 H      5.045297      3.356256      3.830309
 H      4.300085      3.030647      5.133924
 O      0.953433      5.673351     27.701417
 H      0.898575      6.620226     27.358465
 H      1.026659      5.794348     28.676443
 O     13.510504      0.369442     24.785615
 H     14.296593     -0.120637     25.122604
 H     13.374703      1.033871     25.507161
 O      6.480262      6.881084      2.640441
 H      6.762300      6.220919      3.377054
 H      7.242275      7.483474      2.519945
 O      1.888267      7.130967      7.045740
 H      1.945345      7.885886      7.752704
 H      2.808685      6.949899      6.779865
 O     -0.489309     -2.379191     25.305358
 H     -0.206836     -1.506821     24.998053
 H     -1.036140     -2.043936     26.062081
 O      6.651438      5.320600     26.137064
 H      7.523746      5.745743     25.767710
 H      6.475805      4.521372     25.558339
 O     14.314298     12.484662      9.421295
 H     14.440335     13.046709      8.551473
 H     14.646189     11.599236      8.994563
 O      5.581775      2.718236      1.751176
 H      5.014453      2.351989      1.037195
 H      6.070911      3.565249      1.409364
 O      9.187327      9.591726      5.613255
 H     10.052467      9.107293      5.694694
 H      9.154579     10.254666      6.338119
 O      3.875738      7.784178      2.894752
 H      3.486737      6.850326      2.969013
 H      4.886707      7.587722      2.763867
 O      1.306730      2.497436     26.452928
 H      1.168680      3.492174     26.447370
 H      2.231931      2.343167     26.548145
 O     -1.154161      9.079530      1.576063
 H     -0.886329      9.636115      2.321019
 H     -0.459122      8.971178      0.811321
 O     -0.351933      6.072239      2.984233
 H     -0.984023      5.343931      2.732742
 H      0.477374      5.669073      3.100590
 O      6.929502      5.549496      4.899108
 H      7.731686      5.188728      5.390932
 H      6.321152      4.823628      4.921857
 O     11.436031      2.036685     27.715613
 H     12.318850      2.117723     27.312185
 H     11.137559      2.886125     28.087157
 O      9.209514      4.462719      5.827307
 H      9.025508      3.488762      5.938295
 H      9.822572      4.623722      5.044455
 O     11.144699     -0.321788      9.039375
 H     12.123635     -0.067091      9.035879
 H     10.979099     -0.752302      9.882626
 O     -0.681277      8.052496      5.102914
 H     -0.738979      7.373937      4.312933
 H      0.029410      7.760983      5.742464
 O      1.465505     10.625842      3.491259
 H      1.280099      9.753532      3.902807
 H      1.990411     10.457831      2.692882
 O      7.898520      0.730069     25.115074
 H      8.513637      0.044257     24.667080
 H      8.629965      1.022856     25.865026
 O      9.280168      0.679328     -0.105080
 H      8.580022      0.886280      0.570517
 H     10.039948      1.319173     -0.096576
 O      7.230167      4.610485      0.817460
 H      7.138707      4.667596     -0.202844
 H      6.893577      5.455952      1.183730
 O      8.529144      8.639790     -1.312356
 H      9.161371      9.396243     -1.111846
 H      7.719897      8.711002     -0.706923
 O      4.674840      9.336074      6.828196
 H      5.551998      9.257283      7.313368
 H      4.677627      8.417426      6.406221
 O      8.372919      8.826519      2.882398
 H      8.459432      9.166557      3.828867
 H      9.269521      8.777645      2.610604
 O      7.173096      8.146858      7.249798
 H      7.834509      8.634090      6.679031
 H      7.664280      7.232019      7.314899
 O     -0.748602      4.803285      7.865762
 H     -1.517217      4.916504      7.324535
 H     -0.092318      5.585942      7.700188
 O      3.014462      9.920317      1.112275
 H      3.740279     10.456104      0.713736
 H      3.493243      9.234105      1.694296
 O      5.199011     11.153657     -0.146941
 H      5.784793     11.887121      0.159187
 H      5.229279     11.174421     -1.151464
 O      1.160650      2.376268      7.183112
 H      0.789985      3.162496      7.640222
 H      0.564015      2.206853      6.351477
 O     10.321162      3.997155      1.728833
 H      9.482610      4.503536      1.456764
 H     10.163322      3.263432      2.346812
 O      3.418445      1.934981      5.757081
 H      3.506479      0.959898      5.537071
 H      2.591717      2.072674      6.183625
 O      0.109310      0.489306      5.514230
 H     -0.189992     -0.071231      6.300428
 H      0.529137     -0.121339      4.884815
 O      4.314512      2.288232     27.108838
 H      4.169831      3.289944     27.130025
 H      4.699726      2.170400     26.194414
 O      5.767894      2.223672     24.637066
 H      6.590659      1.717811     24.707719
 H      5.558883      2.396469     23.698004
 O      7.430589      0.684987      2.082957
 H      7.024699     -0.011372      2.607141
 H      6.714218      1.282683      1.850047
 O      6.391905     11.186810      4.032248
 H      6.146482     10.429753      3.467995
 H      5.538233     11.476066      4.392281
 O      4.021469      5.216668     27.604816
 H      4.544127      5.808099     26.981838
 H      3.141490      5.615060     27.676929
 O      1.012662      8.662270     27.665408
 H      1.905063      8.989715     28.066921
 H      0.958754      9.094867     26.759166
 O      2.616689      5.236812      3.106259
 H      2.432127      4.892525      2.208267
 H      3.307052      4.731116      3.557975
         144
 STEP:          21
 O      2.749814      9.407713      8.852528
 H      3.454206      9.115558      8.247144
 H      2.981475      8.966594      9.744106
 O      4.143986      6.907128      5.676214
 H      4.890837      6.293458      5.459006
 H      3.734979      7.311023      4.827289
 O     10.075501     10.430138     -0.487283
 H     10.552601     10.134677      0.231754
 H      9.851645     11.452971     -0.352235
 O      9.144290      6.496693     25.546067
 H      9.385854      5.901298     26.234749
 H      8.969083      7.473347     25.909781
 O      3.754416     11.527693      5.100054
 H      3.047623     11.156497      4.376978
 H      3.907699     10.763634      5.716135
 O      9.160839     10.969167     23.860798
 H      8.414977     10.350139     23.795281
 H     10.052296     10.448533     23.900819
 O      9.622923      2.033034      3.965442
 H      9.042762      1.435587      3.301189
 H     10.279404      1.363075      4.129438
 O      4.770145      3.795385      4.625917
 H      5.049971      3.366750      3.808869
 H      4.317967      2.997530      5.158085
 O      0.953958      5.670963     27.701826
 H      0.916431      6.627229     27.366900
 H      1.028628      5.785438     28.665910
 O     13.511738      0.369140     24.777269
 H     14.292920     -0.148603     25.134692
 H     13.357530      1.020194     25.480017
 O      6.475696      6.881860      2.634555
 H      6.759960      6.218267      3.367614
 H      7.245587      7.497876      2.513716
 O      1.890671      7.134606      7.049409
 H      1.945611      7.878440      7.739822
 H      2.819439      6.906310      6.784514
 O     -0.480695     -2.381379     25.300920
 H     -0.214769     -1.485821     24.982197
 H     -1.020261     -2.031701     26.042527
 O      6.650901      5.321051     26.141176
 H      7.495087      5.725555     25.773289
 H      6.482444      4.507715     25.558962
 O     14.316601     12.485389      9.421715
 H     14.430381     13.046675      8.556358
 H     14.604567     11.622631      8.994905
 O      5.577333      2.713943      1.749006
 H      4.986981      2.368079      1.040893
 H      6.047761      3.549001      1.395617
 O      9.185046      9.588349      5.616380
 H     10.049811      9.102057      5.671405
 H      9.151650     10.258117      6.339130
 O      3.870803      7.781106      2.895049
 H      3.474918      6.840002      2.974360
 H      4.901387      7.581606      2.769207
 O      1.305657      2.498562     26.448632
 H      1.167906      3.483751     26.449910
 H      2.223055      2.351106     26.549921
 O     -1.154560      9.071266      1.576998
 H     -0.865660      9.658679      2.321212
 H     -0.472159      8.966865      0.845486
 O     -0.353932      6.066692      2.987300
 H     -0.966147      5.332947      2.750879
 H      0.489260      5.675307      3.118324
 O      6.933980      5.554584      4.893351
 H      7.731160      5.173936      5.387977
 H      6.310198      4.813997      4.896617
 O     11.436579      2.043437     27.717895
 H     12.327358      2.109124     27.284911
 H     11.134665      2.876655     28.097933
 O      9.208111      4.462868      5.823033
 H      9.041977      3.497138      5.937572
 H      9.813509      4.643005      5.012766
 O     11.150252     -0.319988      9.045000
 H     12.132799     -0.062156      9.033365
 H     10.976139     -0.762503      9.884608
 O     -0.689954      8.050330      5.105198
 H     -0.744244      7.336819      4.365248
 H      0.029825      7.756484      5.737923
 O      1.466088     10.625923      3.491426
 H      1.293064      9.769856      3.885432
 H      1.990399     10.460409      2.691195
 O      7.899882      0.736391     25.115168
 H      8.543157      0.056033     24.645578
 H      8.587683      1.006811     25.881341
 O      9.278089      0.679229     -0.102995
 H      8.589345      0.882123      0.544891
 H     10.011487      1.337721     -0.075733
 O      7.234566      4.610785      0.820706
 H      7.166945      4.685218     -0.212744
 H      6.896749      5.451359      1.150170
 O      8.523376      8.643615     -1.320994
 H      9.147940      9.382152     -1.131526
 H      7.716137      8.720625     -0.702227
 O      4.678224      9.341315      6.828137
 H      5.577032      9.272834      7.297600
 H      4.694830      8.432555      6.395478
 O      8.373655      8.837261      2.894705
 H      8.447399      9.179271      3.824795
 H      9.290673      8.761538      2.586778
 O      7.174295      8.149684      7.251243
 H      7.830058      8.641176      6.683017
 H      7.630969      7.221408      7.326074
 O     -0.746035      4.798009      7.867035
 H     -1.549151      4.894581      7.275508
 H     -0.070532      5.587276      7.707380
 O      3.017743      9.922959      1.110461
 H      3.743709     10.468698      0.716554
 H      3.491670      9.240735      1.685342
 O      5.199445     11.156316     -0.146120
 H      5.779203     11.893982      0.146067
 H      5.228118     11.176529     -1.140939
 O      1.158588      2.369887      7.182418
 H      0.785660      3.168679      7.595162
 H      0.559557      2.246372      6.378630
 O     10.321869      4.003340      1.724343
 H      9.476527      4.471708      1.447762
 H     10.177682      3.274854      2.342494
 O      3.414725      1.936946      5.754257
 H      3.512338      0.943726      5.559813
 H      2.575121      2.081964      6.197042
 O      0.111073      0.483664      5.516728
 H     -0.175567     -0.074817      6.289741
 H      0.526315     -0.103953      4.904477
 O      4.312457      2.288110     27.112314
 H      4.178874      3.295645     27.177596
 H      4.679283      2.179336     26.202215
 O      5.768446      2.226595     24.637707
 H      6.581013      1.705994     24.719496
 H      5.532066      2.387406     23.689490
 O      7.431307      0.684588      2.079112
 H      7.029969     -0.012436      2.629511
 H      6.732736      1.314288      1.877500
 O      6.396284     11.193774      4.025445
 H      6.132608     10.447136      3.457534
 H      5.540489     11.467096      4.372117
 O      4.017637      5.223340     27.611899
 H      4.521099      5.776557     26.983434
 H      3.124828      5.629974     27.677770
 O      1.014509      8.660107     27.669612
 H      1.907997      8.992426     28.074555
 H      0.965822      9.100474     26.756643
 O      2.611774      5.230287      3.105569
 H      2.438033      4.901489      2.221699
 H      3.310265      4.732657      3.580002
         144
 STEP:          31
 O      2.751970      9.404210      8.855297
 H      3.467149      9.113156      8.227253
 H      2.973304      8.975361      9.755101
 O      4.144751      6.910395      5.674601
 H      4.908149      6.256827      5.451222
 H      3.724548      7.302816      4.806206
 O     10.077186     10.429371     -0.480909
 H     10.579293     10.122657      0.228662
 H      9.835348     11.432814     -0.358707
 O      9.144035      6.494506     25.546551
 H      9.404274      5.913336     26.231358
 H      8.990878      7.468935     25.906090
 O      3.756588     11.527387      5.102338
 H      3.046553     11.157061      4.382083
 H      3.885884     10.769049      5.699992
 O      9.165912     10.963104     23.852995
 H      8.419978     10.337618     23.770390
 H     10.063322     10.469795     23.884275
 O      9.618957      2.026925      3.973919
 H      9.036046      1.447059      3.329727
 H     10.287339      1.357683      4.125191
 O      4.766874      3.792935      4.624949
 H      5.057804      3.373375      3.778656
 H      4.336868      2.972431      5.178726
 O      0.954745      5.668960     27.701851
 H      0.933780      6.628205     27.379330
 H      1.026988      5.777673     28.657633
 O     13.513427      0.367995     24.768956
 H     14.282926     -0.172786     25.142306
 H     13.338806      1.012611     25.454521
 O      6.471177      6.882191      2.628542
 H      6.755687      6.223818      3.355554
 H      7.248523      7.513914      2.511100
 O      1.892670      7.138657      7.053588
 H      1.946495      7.863470      7.720241
 H      2.828657      6.863173      6.788504
 O     -0.472049     -2.383063     25.296421
 H     -0.216548     -1.465411     24.961046
 H     -1.010466     -2.025555     26.029284
 O      6.650323      5.320811     26.144898
 H      7.466902      5.707653     25.777895
 H      6.490316      4.501910     25.565138
 O     14.319121     12.486191      9.420565
 H     14.417033     13.044453      8.576904
 H     14.561600     11.646380      9.003422
 O      5.572879      2.709761      1.747017
 H      4.960567      2.387008      1.042991
 H      6.023585      3.525873      1.381154
 O      9.182737      9.584929      5.619666
 H     10.047390      9.097898      5.648423
 H      9.151158     10.260404      6.337121
 O      3.866469      7.777519      2.895400
 H      3.464353      6.838069      2.975004
 H      4.904592      7.576020      2.776635
 O      1.303293      2.500399     26.444203
 H      1.168343      3.471099     26.452281
 H      2.237718      2.355757     26.556342
 O     -1.155188      9.063083      1.577987
 H     -0.840899      9.678171      2.314725
 H     -0.482078      8.963482      0.887310
 O     -0.356937      6.061635      2.990286
 H     -0.949461      5.320980      2.765947
 H      0.518617      5.673811      3.141324
 O      6.938837      5.559797      4.887881
 H      7.728448      5.162818      5.380654
 H      6.290707      4.796527      4.870859
 O     11.437083      2.049785     27.720082
 H     12.334209      2.102943     27.259987
 H     11.134573      2.875674     28.112027
 O      9.207248      4.463368      5.818435
 H      9.062201      3.506866      5.931578
 H      9.794462      4.654138      4.993211
 O     11.156336     -0.317865      9.050071
 H     12.132977     -0.060843      9.035243
 H     10.974697     -0.774372      9.890918
 O     -0.698502      8.047758      5.107245
 H     -0.746387      7.306808      4.425865
 H      0.026568      7.752349      5.728756
 O      1.466670     10.626643      3.491830
 H      1.303774      9.777571      3.871699
 H      1.993076     10.461402      2.681085
 O      7.903143      0.742366     25.115888
 H      8.559956      0.074915     24.626673
 H      8.528408      0.986986     25.887126
 O      9.275978      0.678764     -0.101479
 H      8.594390      0.877004      0.525857
 H      9.987180      1.355281     -0.055560
 O      7.239294      4.610683      0.823095
 H      7.193430      4.704053     -0.211600
 H      6.896805      5.456198      1.121038
 O      8.516371      8.647285     -1.329362
 H      9.136994      9.374578     -1.145877
 H      7.725478      8.729574     -0.706568
 O      4.682205      9.346220      6.828424
 H      5.594031      9.291130      7.277281
 H      4.708895      8.450222      6.383924
 O      8.374237      8.848068      2.907188
 H      8.434958      9.191380      3.818876
 H      9.316545      8.745463      2.559513
 O      7.176310      8.151612      7.252709
 H      7.823663      8.646938      6.687158
 H      7.587767      7.226600      7.336844
 O     -0.742804      4.793470      7.868055
 H     -1.574548      4.874841      7.229223
 H     -0.064308      5.574421      7.715069
 O      3.021230      9.925302      1.109024
 H      3.747854     10.482211      0.717728
 H      3.486609      9.247947      1.673704
 O      5.199928     11.158983     -0.145665
 H      5.773412     11.900290      0.132580
 H      5.227398     11.179171     -1.124026
 O      1.156117      2.363450      7.181189
 H      0.780063      3.179195      7.553515
 H      0.560331      2.283011      6.413503
 O     10.322723      4.010264      1.719315
 H      9.473529      4.431787      1.443615
 H     10.185164      3.281826      2.343793
 O      3.411811      1.938033      5.750931
 H      3.517285      0.935921      5.584565
 H      2.549183      2.094544      6.217968
 O      0.112141      0.478358      5.519990
 H     -0.159381     -0.074918      6.274285
 H      0.530681     -0.096790      4.913728
 O      4.309994      2.288647     27.115757
 H      4.189819      3.294067     27.225918
 H      4.662098      2.187224     26.208194
 O      5.768094      2.230203     24.638181
 H      6.581679      1.687384     24.729254
 H      5.508694      2.375714     23.686435
 O      7.432758      0.683889      2.075099
 H      7.033940     -0.018040      2.657297
 H      6.742455      1.357202      1.905330
 O      6.401112     11.200627      4.018224
 H      6.121358     10.461448      3.445973
 H      5.532890     11.462571      4.358343
 O      4.013705      5.229913     27.619009
 H      4.500781      5.745080     26.984167
 H      3.106572      5.643978     27.676984
 O      1.016908      8.658227     27.673338
 H      1.900905      8.994165     28.079401
 H      0.970571      9.102367     26.762297
 O      2.606495      5.224475      3.105241
 H      2.448371      4.904087      2.229842
 H      3.316845      4.727472      3.603006
         144
 STEP:          41
 O      2.754148      9.400235      8.858838
 H      3.482565      9.114705      8.207326
 H      2.962421      8.990338      9.753309
 O      4.145763      6.913466      5.672340
 H      4.914831      6.230884      5.444028
 H      3.725117      7.287288      4.795329
 O     10.078027     10.430242     -0.476164
 H     10.618922     10.101998      0.251069
 H      9.820871     11.402634     -0.363672
 O      9.143296      6.493054     25.545921
 H      9.430493      5.917694     26.242508
 H      9.012851      7.451785     25.903904
 O      3.757847     11.526896      5.103401
 H      3.057442     11.166335      4.402938
 H      3.867332     10.769984      5.689724
 O      9.171675     10.957034     23.845170
 H      8.428247     10.322362     23.746132
 H     10.060232     10.494847     23.868726
 O      9.614144      2.020338      3.981350
 H      9.030961      1.470250      3.366663
 H     10.306566      1.347983      4.127173
 O      4.763499      3.790095      4.624010
 H      5.065625      3.379243      3.747911
 H      4.356845      2.957002      5.193438
 O      0.955812      5.667338     27.701300
 H      0.950161      6.623623     27.394990
 H      1.021946      5.770930     28.655588
 O     13.515706      0.365693     24.760454
 H     14.264360     -0.190781     25.144837
 H     13.318360      1.014360     25.434901
 O      6.466882      6.882363      2.622308
 H      6.750225      6.236444      3.342142
 H      7.247635      7.528705      2.512892
 O      1.894493      7.142520      7.057746
 H      1.949287      7.847818      7.700673
 H      2.831291      6.823348      6.793473
 O     -0.463212     -2.383842     25.291611
 H     -0.213921     -1.452295     24.937158
 H     -1.007707     -2.025048     26.023861
 O      6.649246      5.319605     26.148374
 H      7.447305      5.696595     25.778387
 H      6.498805      4.504087     25.577335
 O     14.321575     12.487573      9.418450
 H     14.401278     13.043141      8.608550
 H     14.521123     11.659104      9.014981
 O      5.568221      2.705484      1.745214
 H      4.935858      2.407459      1.044822
 H      6.001552      3.500963      1.365394
 O      9.180335      9.581481      5.623066
 H     10.045388      9.095181      5.626674
 H      9.153844     10.261068      6.332168
 O      3.862776      7.773396      2.895818
 H      3.455576      6.844711      2.970831
 H      4.895212      7.570958      2.786072
 O      1.300196      2.502549     26.439704
 H      1.169003      3.459595     26.454450
 H      2.267941      2.358016     26.566537
 O     -1.156336      9.055385      1.579856
 H     -0.815510      9.690536      2.298015
 H     -0.481202      8.958694      0.926793
 O     -0.360042      6.056894      2.993380
 H     -0.935988      5.305478      2.776965
 H      0.553417      5.669934      3.167326
 O      6.943581      5.564591      4.882676
 H      7.723339      5.155393      5.369237
 H      6.270038      4.779612      4.845003
 O     11.437785      2.055633     27.722018
 H     12.334739      2.099933     27.240433
 H     11.137990      2.884053     28.129218
 O      9.207039      4.464512      5.813445
 H      9.085172      3.513143      5.920904
 H      9.765349      4.656991      4.986742
 O     11.162766     -0.315547      9.054768
 H     12.125723     -0.062913      9.041932
 H     10.975858     -0.786053      9.898348
 O     -0.706837      8.044884      5.109286
 H     -0.747358      7.281189      4.488598
 H      0.020162      7.749883      5.717151
 O      1.467439     10.628276      3.492110
 H      1.310990      9.771018      3.864491
 H      1.996731     10.461823      2.665473
 O      7.907940      0.747764     25.116735
 H      8.562694      0.102033     24.612107
 H      8.459410      0.965868     25.888787
 O      9.274117      0.677874     -0.100823
 H      8.588452      0.872139      0.519045
 H      9.968427      1.371807     -0.037005
 O      7.244387      4.610178      0.824485
 H      7.218145      4.722375     -0.199365
 H      6.893187      5.471682      1.098239
 O      8.508153      8.650647     -1.337583
 H      9.131211      9.376208     -1.154295
 H      7.745228      8.737775     -0.718240
 O      4.686803      9.350893      6.829081
 H      5.602218      9.311722      7.252788
 H      4.719558      8.468486      6.371102
 O      8.375316      8.858652      2.919078
 H      8.424415      9.204832      3.816622
 H      9.334273      8.731501      2.535465
 O      7.178807      8.152939      7.254269
 H      7.817159      8.650701      6.690686
 H      7.538434      7.243341      7.346721
 O     -0.739618      4.789587      7.868363
 H     -1.582446      4.856916      7.193912
 H     -0.073042      5.549256      7.722352
 O      3.024867      9.927587      1.107806
 H      3.751533     10.495322      0.718109
 H      3.480196      9.253271      1.661610
 O      5.200400     11.161604     -0.145283
 H      5.768485     11.907392      0.120250
 H      5.226853     11.181879     -1.106942
 O      1.153539      2.357161      7.179894
 H      0.774739      3.195526      7.518616
 H      0.559848      2.312479      6.444713
 O     10.323921      4.017631      1.713943
 H      9.468947      4.387691      1.442337
 H     10.186687      3.284892      2.349738
 O      3.409121      1.938312      5.747452
 H      3.520953      0.937747      5.611087
 H      2.524331      2.108448      6.240942
 O      0.112534      0.473801      5.523827
 H     -0.143995     -0.075638      6.260496
 H      0.544504     -0.102490      4.909146
 O      4.307051      2.289824     27.119444
 H      4.202542      3.285180     27.273069
 H      4.649375      2.194586     26.209584
 O      5.767010      2.234370     24.638427
 H      6.588602      1.664669     24.735856
 H      5.490027      2.360821     23.690999
 O      7.434537      0.682885      2.071108
 H      7.038633     -0.022485      2.686041
 H      6.747356      1.405745      1.934849
 O      6.406176     11.207360      4.010619
 H      6.113825     10.472495      3.432942
 H      5.517514     11.462881      4.351079
 O      4.009044      5.236143     27.626599
 H      4.488638      5.719582     26.977061
 H      3.091650      5.654573     27.674278
 O      1.019816      8.656623     27.676562
 H      1.885173      8.995149     28.081832
 H      0.972920      9.100454     26.776004
 O      2.601183      5.219334      3.105830
 H      2.462367      4.898095      2.227203
 H      3.322226      4.718608      3.623582
         144
 STEP:          51
 O      2.756519      9.395857      8.862613
 H      3.495841      9.121590      8.192728
 H      2.950637      9.009049      9.742267
 O      4.147261      6.916057      5.669344
 H      4.907013      6.219636      5.438896
 H      3.736319      7.265041      4.795058
 O     10.078737     10.431879     -0.472235
 H     10.660309     10.080027      0.284012
 H      9.807956     11.369017     -0.365534
 O      9.142250      6.491916     25.544454
 H      9.462804      5.917834     26.263352
 H      9.033939      7.425386     25.903655
 O      3.758308     11.526429      5.103273
 H      3.077313     11.183438      4.435440
 H      3.853188     10.763646      5.688462
 O      9.177647     10.951127     23.837313
 H      8.441845     10.305896     23.722767
 H     10.048665     10.519844     23.854170
 O      9.609142      2.013323      3.988178
 H      9.023275      1.499510      3.406480
 H     10.331122      1.338876      4.133468
 O      4.760222      3.786732      4.622703
 H      5.070573      3.386887      3.724099
 H      4.377323      2.951426      5.200995
 O      0.957189      5.665997     27.700194
 H      0.965196      6.615827     27.412291
 H      1.013495      5.764728     28.661150
 O     13.518496      0.362222     24.751694
 H     14.237818     -0.202207     25.142995
 H     13.296861      1.025076     25.421659
 O      6.462904      6.882641      2.615703
 H      6.744597      6.253715      3.329649
 H      7.240708      7.540419      2.519358
 O      1.896268      7.145531      7.061289
 H      1.955286      7.839995      7.689196
 H      2.824103      6.789466      6.800521
 O     -0.454155     -2.383462     25.286439
 H     -0.208353     -1.450869     24.913021
 H     -1.011001     -2.030143     26.025078
 O      6.647375      5.317395     26.151808
 H      7.441953      5.695586     25.772621
 H      6.506838      4.511715     25.594204
 O     14.323735     12.489810      9.416172
 H     14.384538     13.047714      8.643190
 H     14.485592     11.651478      9.024668
 O      5.563167      2.700901      1.743627
 H      4.913300      2.427749      1.047595
 H      5.985178      3.479996      1.347239
 O      9.177807      9.577968      5.626483
 H     10.043950      9.094179      5.606900
 H      9.160280     10.260655      6.325148
 O      3.859688      7.768868      2.896322
 H      3.447969      6.857850      2.962079
 H      4.874477      7.566251      2.796964
 O      1.297244      2.504525     26.435222
 H      1.168997      3.454868     26.456449
 H      2.300350      2.359696     26.578879
 O     -1.158280      9.048439      1.583126
 H     -0.792118      9.694122      2.271191
 H     -0.462895      8.949871      0.955274
 O     -0.362433      6.052233      2.996752
 H     -0.926279      5.285352      2.783700
 H      0.581588      5.668468      3.193747
 O      6.947760      5.568589      4.877676
 H      7.716688      5.151005      5.354919
 H      6.254224      4.769930      4.819899
 O     11.438722      2.061108     27.723717
 H     12.326898      2.100694     27.227945
 H     11.146293      2.899264     28.147896
 O      9.207418      4.466423      5.808222
 H      9.109896      3.512573      5.906353
 H      9.728952      4.652924      4.990112
 O     11.169215     -0.313222      9.059289
 H     12.115380     -0.067204      9.053455
 H     10.980426     -0.795677      9.903511
 O     -0.714917      8.041924      5.111532
 H     -0.749301      7.255373      4.546578
 H      0.012536      7.750177      5.706337
 O      1.468501     10.630669      3.492040
 H      1.314966      9.751598      3.863245
 H      1.998972     10.462758      2.648660
 O      7.913544      0.752425     25.116967
 H      8.552496      0.136518     24.602304
 H      8.391109      0.946761     25.898032
 O      9.272565      0.676636     -0.101024
 H      8.570177      0.867349      0.525346
 H      9.955158      1.386437     -0.020916
 O      7.249736      4.609564      0.825015
 H      7.241150      4.738621     -0.178725
 H      6.887287      5.493941      1.082000
 O      8.499127      8.653732     -1.345897
 H      9.130718      9.386492     -1.157120
 H      7.768778      8.745510     -0.732327
 O      4.691883      9.355448      6.830044
 H      5.603594      9.334118      7.225815
 H      4.726749      8.485588      6.356609
 O      8.377210      8.868758      2.929753
 H      8.417626      9.221319      3.822462
 H      9.335995      8.721525      2.519675
 O      7.181352      8.154291      7.255955
 H      7.812311      8.652084      6.692783
 H      7.488267      7.262261      7.355828
 O     -0.736983      4.786022      7.867773
 H     -1.568274      4.840885      7.173718
 H     -0.092595      5.517019      7.727986
 O      3.028572      9.930065      1.106640
 H      3.753662     10.506829      0.718475
 H      3.474723      9.254137      1.651332
 O      5.200828     11.164150     -0.144612
 H      5.765204     11.916333      0.110436
 H      5.226143     11.184111     -1.096572
 O      1.151174      2.351345      7.179106
 H      0.772176      3.216489      7.492259
 H      0.550832      2.331379      6.460918
 O     10.325664      4.025028      1.708546
 H      9.457520      4.343350      1.441429
 H     10.184096      3.286579      2.357687
 O      3.406203      1.937996      5.744115
 H      3.523330      0.948043      5.638774
 H      2.508598      2.121845      6.261460
 O      0.112566      0.470038      5.527588
 H     -0.131809     -0.081693      6.254987
 H      0.565134     -0.117100      4.894466
 O      4.303583      2.291506     27.123486
 H      4.216625      3.270811     27.317254
 H      4.641600      2.202204     26.205552
 O      5.765544      2.238843     24.638559
 H      6.596161      1.641699     24.738370
 H      5.476152      2.342809     23.702315
 O      7.436163      0.681749      2.067292
 H      7.045629     -0.021094      2.711725
 H      6.752931      1.452194      1.967102
 O      6.411061     11.214003      4.002729
 H      6.111009     10.480982      3.418770
 H      5.499864     11.466923      4.348691
 O      4.003334      5.241940     27.634907
 H      4.487058      5.702499     26.958621
 H      3.083158      5.660252     27.669474
 O      1.023051      8.655165     27.679365
 H      1.864373      8.996366     28.083229
 H      0.972633      9.095901     26.794995
 O      2.596043      5.214688      3.107504
 H      2.480130      4.883546      2.213774
 H      3.322610      4.708862      3.638933
         144
 STEP:          61
 O      2.759109      9.391293      8.865936
 H      3.504087      9.134432      8.186997
 H      2.940512      9.027613      9.729358
 O      4.149372      6.918004      5.665734
 H      4.884808      6.223617      5.436566
 H      3.755930      7.238035      4.802824
 O     10.080049     10.433272     -0.468436
 H     10.692817     10.063164      0.314366
 H      9.795037     11.341446     -0.362632
 O      9.141191      6.490343     25.542611
 H      9.497611      5.919681     26.285305
 H      9.053058      7.396297     25.906587
 O      3.758363     11.526065      5.102408
 H      3.099528     11.205509      4.471837
 H      3.844003     10.751169      5.696118
 O      9.183166     10.945654     23.829416
 H      8.461681     10.289189     23.700513
 H     10.038074     10.539743     23.840629
 O      9.604794      2.006086      3.995003
 H      9.006774      1.526903      3.441595
 H     10.353993      1.335368      4.141920
 O      4.757199      3.782858      4.620763
 H      5.070845      3.397428      3.711719
 H      4.397542      2.954967      5.200955
 O      0.958892      5.664777     27.698782
 H      0.978594      6.608417     27.429277
 H      1.001409      5.758339     28.672167
 O     13.521480      0.357964     24.742744
 H     14.206802     -0.209013     25.139208
 H     13.276076      1.040926     25.411664
 O      6.459241      6.883251      2.608559
 H      6.740073      6.272262      3.321124
 H      7.227070      7.548508      2.530230
 O      1.897985      7.147239      7.063825
 H      1.965626      7.845820      7.691200
 H      2.806497      6.763211      6.810136
 O     -0.444974     -2.381823     25.281015
 H     -0.200911     -1.462572     24.890485
 H     -1.017988     -2.040982     26.029817
 O      6.644821      5.314491     26.155331
 H      7.450240      5.704690     25.761323
 H      6.513130      4.519959     25.612635
 O     14.325528     12.492579      9.414459
 H     14.368104     13.063714      8.670961
 H     14.455081     11.623273      9.031011
 O      5.557587      2.695903      1.742288
 H      4.892923      2.446009      1.052164
 H      5.977155      3.466991      1.326122
 O      9.175128      9.574317      5.629801
 H     10.043082      9.094998      5.589541
 H      9.170689     10.260450      6.317563
 O      3.857090      7.764198      2.896908
 H      3.440002      6.873594      2.949240
 H      4.846000      7.561556      2.808453
 O      1.295150      2.506035     26.430842
 H      1.167953      3.459959     26.458377
 H      2.323792      2.362339     26.591668
 O     -1.160919      9.042315      1.587676
 H     -0.772106      9.690197      2.237657
 H     -0.427112      8.935173      0.970784
 O     -0.363701      6.047423      3.000490
 H     -0.919249      5.261848      2.786533
 H      0.595383      5.672087      3.218415
 O      6.951028      5.571631      4.872755
 H      7.710201      5.148525      5.339406
 H      6.246976      4.771387      4.796543
 O     11.439775      2.066451     27.725317
 H     12.311268      2.105519     27.222680
 H     11.161013      2.916953     28.165698
 O      9.208142      4.468934      5.803189
 H      9.135607      3.504713      5.888803
 H      9.690768      4.644640      4.995707
 O     11.175279     -0.311075      9.063785
 H     12.108050     -0.071906      9.069484
 H     10.988581     -0.802071      9.904307
 O     -0.722768      8.039090      5.114111
 H     -0.754278      7.225313      4.594395
 H      0.006280      7.754060      5.699726
 O      1.469849     10.633295      3.491577
 H      1.317149      9.726805      3.864630
 H      1.997857     10.464975      2.634505
 O      7.919104      0.756379     25.115847
 H      8.533348      0.175345     24.596139
 H      8.332871      0.932183     25.927472
 O      9.271040      0.675273     -0.101757
 H      8.544568      0.861013      0.540323
 H      9.946325      1.397815     -0.007851
 O      7.255158      4.609282      0.825051
 H      7.262595      4.751860     -0.155124
 H      6.881654      5.516363      1.071740
 O      8.490021      8.656718     -1.354641
 H      9.133340      9.401982     -1.155503
 H      7.787088      8.753405     -0.741776
 O      4.697136      9.359957      6.831178
 H      5.602502      9.357834      7.198808
 H      4.730517      8.500370      6.340365
 O      8.379958      8.878267      2.938992
 H      8.415872      9.241073      3.837129
 H      9.319359      8.716818      2.514944
 O      7.183500      8.156470      7.257763
 H      7.810675      8.650550      6.692702
 H      7.442771      7.270810      7.364817
 O     -0.735381      4.782214      7.866336
 H     -1.532131      4.826867      7.169669
 H     -0.115203      5.486678      7.730386
 O      3.032267      9.932901      1.105420
 H      3.753705     10.515823      0.719396
 H      3.471947      9.249002      1.644283
 O      5.201227     11.166651     -0.143413
 H      5.763527     11.927101      0.103767
 H      5.225032     11.185435     -1.097393
 O      1.149080      2.346339      7.179100
 H      0.775012      3.238707      7.474766
 H      0.530330      2.337872      6.457530
 O     10.327968      4.032094      1.703431
 H      9.436599      4.301268      1.439156
 H     10.179517      3.289871      2.364733
 O      3.402796      1.937404      5.741132
 H      3.524635      0.963078      5.666873
 H      2.506259      2.133511      6.276837
 O      0.112641      0.466788      5.530567
 H     -0.123862     -0.095730      6.260949
 H      0.587040     -0.133348      4.877496
 O      4.299627      2.293436     27.127806
 H      4.231596      3.254259     27.357205
 H      4.638339      2.211074     26.197842
 O      5.764059      2.243347     24.638823
 H      6.599515      1.622071     24.736383
 H      5.465993      2.322243     23.716875
 O      7.437289      0.680724      2.063774
 H      7.055734     -0.011473      2.731801
 H      6.763392      1.489782      2.002053
 O      6.415342     11.220577      3.994663
 H      6.113571     10.488107      3.404183
 H      5.486120     11.473007      4.348917
 O      3.996705      5.247458     27.643762
 H      4.493588      5.691549     26.931698
 H      3.081662      5.660861     27.662522
 O      1.026314      8.653622     27.681902
 H      1.843769      8.999517     28.085857
 H      0.969248      9.090848     26.814554
 O      2.591146      5.210272      3.109988
 H      2.502245      4.862860      2.195517
 H      3.315739      4.699982      3.647492
         144
 STEP:          71
 O      2.761799      9.386830      8.868121
 H      3.506513      9.153105      8.191652
 H      2.934634      9.041834      9.723818
 O      4.152109      6.919288      5.661859
 H      4.852069      6.239792      5.437043
 H      3.779835      7.209612      4.812841
 O     10.082439     10.433627     -0.464440
 H     10.710165     10.054761      0.335023
 H      9.780056     11.328530     -0.353827
 O      9.140412      6.487556     25.540766
 H      9.531124      5.927920     26.300467
 H      9.068954      7.372882     25.914547
 O      3.758699     11.525804      5.101673
 H      3.113376     11.227699      4.500792
 H      3.839821     10.736986      5.709679
 O      9.187626     10.940878     23.821477
 H      8.487251     10.272335     23.679406
 H     10.038482     10.549930     23.828100
 O      9.601809      1.998907      4.002346
 H      8.975987      1.545399      3.465670
 H     10.369537      1.340231      4.150463
 O      4.754511      3.778583      4.618082
 H      5.065870      3.410484      3.712064
 H      4.416710      2.966160      5.193723
 O      0.960922      5.663504     27.697430
 H      0.990294      6.604972     27.444325
 H      0.985517      5.750871     28.684518
 O     13.524189      0.353502     24.733661
 H     14.176822     -0.215178     25.137038
 H     13.258388      1.056590     25.400308
 O      6.455825      6.884308      2.600748
 H      6.737666      6.289023      3.319315
 H      7.207605      7.553774      2.544655
 O      1.899498      7.147736      7.065435
 H      1.980666      7.863842      7.705562
 H      2.780678      6.744851      6.822130
 O     -0.435823     -2.379029     25.275552
 H     -0.192102     -1.485715     24.870464
 H     -1.025820     -2.057524     26.034241
 O      6.642050      5.311455     26.158965
 H      7.465823      5.720937     25.747841
 H      6.516566      4.523008     25.628602
 O     14.327004     12.495092      9.413608
 H     14.352577     13.093594      8.685281
 H     14.428148     11.584223      9.036015
 O      5.551513      2.690605      1.741158
 H      4.874503      2.460613      1.058958
 H      5.978030      3.462191      1.302995
 O      9.172287      9.570440      5.632938
 H     10.042659      9.097640      5.574814
 H      9.185084     10.261933      6.310912
 O      3.854753      7.759743      2.897590
 H      3.429439      6.887111      2.932939
 H      4.815906      7.556235      2.819499
 O      1.294284      2.507100     26.426630
 H      1.166108      3.473335     26.460205
 H      2.331958      2.366808     26.603567
 O     -1.163757      9.036869      1.592775
 H     -0.755360      9.682544      2.203032
 H     -0.381785      8.914090      0.978064
 O     -0.363791      6.042244      3.004613
 H     -0.912665      5.238171      2.786349
 H      0.591835      5.681454      3.239949
 O      6.953154      5.573725      4.867790
 H      7.705999      5.146432      5.324451
 H      6.249821      4.785239      4.775861
 O     11.440695      2.071907     27.727052
 H     12.290846      2.114316     27.223199
 H     11.182974      2.932794     28.180500
 O      9.208845      4.471628      5.798924
 H      9.161740      3.492372      5.869001
 H      9.657382      4.635796      4.992979
 O     11.180639     -0.309218      9.068296
 H     12.109456     -0.075204      9.089423
 H     10.999719     -0.805164      9.900570
 O     -0.730434      8.036389      5.116991
 H     -0.763692      7.190135      4.630195
 H      0.003521      7.762205      5.699817
 O      1.471419     10.635576      3.490808
 H      1.319065      9.705528      3.864894
 H      1.992386     10.468906      2.625542
 O      7.924017      0.760025     25.113395
 H      8.512270      0.213095     24.590568
 H      8.287082      0.921361     25.979861
 O      9.269105      0.674005     -0.102599
 H      8.519335      0.851323      0.557483
 H      9.940571      1.404642      0.001865
 O      7.260481      4.609694      0.825071
 H      7.282834      4.761805     -0.135668
 H      6.878676      5.532709      1.066961
 O      8.481516      8.659829     -1.364091
 H      9.135943      9.418177     -1.150978
 H      7.792547      8.762074     -0.740272
 O      4.702184      9.364445      6.832315
 H      5.604284      9.382450      7.174315
 H      4.731045      8.512645      6.322907
 O      8.383356      8.887231      2.947008
 H      8.419827      9.262703      3.856978
 H      9.287032      8.717694      2.521598
 O      7.184979      8.160069      7.259693
 H      7.813430      8.645468      6.689992
 H      7.405022      7.260347      7.374094
 O     -0.735165      4.777483      7.864294
 H     -1.478484      4.814953      7.179385
 H     -0.130903      5.469118      7.727956
 O      3.035904      9.936105      1.104162
 H      3.751964     10.521922      0.721070
 H      3.472284      9.238189      1.640408
 O      5.201631     11.169178     -0.141726
 H      5.762719     11.938742      0.100278
 H      5.223334     11.185592     -1.108598
 O      1.146910      2.342443      7.179627
 H      0.785093      3.257889      7.465170
 H      0.502582      2.331683      6.439487
 O     10.330577      4.038638      1.698754
 H      9.408305      4.262146      1.435045
 H     10.175028      3.296893      2.368641
 O      3.398774      1.936923      5.738614
 H      3.525449      0.977228      5.694729
 H      2.518401      2.142558      6.285861
 O      0.113007      0.463566      5.532462
 H     -0.119238     -0.116289      6.275959
 H      0.604991     -0.145017      4.865399
 O      4.295254      2.295323     27.132208
 H      4.246979      3.239543     27.392313
 H      4.638490      2.222177     26.189891
 O      5.762852      2.247678     24.639537
 H      6.595749      1.608285     24.730087
 H      5.457672      2.299874     23.729870
 O      7.437740      0.680054      2.060640
 H      7.068923      0.006555      2.745265
 H      6.780796      1.514066      2.038706
 O      6.418709     11.227105      3.986526
 H      6.121748     10.495003      3.389982
 H      5.481010     11.479588      4.349710
 O      3.989639      5.252939     27.652715
 H      4.502842      5.681824     26.903695
 H      3.085237      5.657443     27.653472
 O      1.029304      8.651721     27.684394
 H      1.828897      9.006623     28.092289
 H      0.962307      9.087992     26.829146
 O      2.586489      5.205834      3.112779
 H      2.529059      4.839656      2.180505
 H      3.301074      4.692742      3.649088
         144
 STEP:          81
 O      2.764389      9.382678      8.868797
 H      3.504563      9.176557      8.206017
 H      2.934652      9.048998      9.731981
 O      4.155318      6.920093      5.658260
 H      4.816707      6.260805      5.439288
 H      3.802689      7.183906      4.816897
 O     10.086082     10.432671     -0.460154
 H     10.710030     10.055596      0.343417
 H      9.762425     11.332817     -0.338907
 O      9.140103      6.483069     25.539142
 H      9.560731      5.944333     26.303993
 H      9.080593      7.361761     25.928680
 O      3.760061     11.525618      5.101992
 H      3.108006     11.244987      4.511661
 H      3.840337     10.726274      5.724984
 O      9.190851     10.936944     23.813501
 H      8.516719     10.254402     23.659287
 H     10.054411     10.549005     23.816486
 O      9.600350      1.991944      4.010347
 H      8.931254      1.552904      3.478083
 H     10.374755      1.353483      4.157635
 O      4.752197      3.774150      4.614690
 H      5.056320      3.424587      3.723084
 H      4.433852      2.982439      5.180751
 O      0.963263      5.662088     27.696480
 H      1.000382      6.607655     27.456436
 H      0.965833      5.741708     28.693853
 O     13.526189      0.349403     24.724439
 H     14.153120     -0.224939     25.140224
 H     13.245988      1.067532     25.384034
 O      6.452550      6.885748      2.592263
 H      6.737580      6.302443      3.325215
 H      7.184666      7.558396      2.561428
 O      1.900524      7.147602      7.066610
 H      1.999895      7.886462      7.725648
 H      2.751775      6.732789      6.835491
 O     -0.426875     -2.375416     25.270286
 H     -0.181905     -1.515646     24.852538
 H     -1.032011     -2.079146     26.034968
 O      6.639577      5.308835     26.162654
 H      7.480869      5.740002     25.736186
 H      6.516730      4.516690     25.639189
 O     14.328247     12.496750      9.413416
 H     14.337959     13.133711      8.687003
 H     14.403487     11.547553      9.042383
 O      5.545111      2.685329      1.740121
 H      4.857566      2.470270      1.067885
 H      5.986194      3.462159      1.280396
 O      9.169288      9.566298      5.635834
 H     10.042733      9.101839      5.562728
 H      9.203241     10.265956      6.305902
 O      3.852316      7.755840      2.898384
 H      3.414183      6.894183      2.913601
 H      4.792296      7.549037      2.828967
 O      1.294718      2.508021     26.422626
 H      1.164198      3.489947     26.461729
 H      2.322803      2.373320     26.613846
 O     -1.166183      9.031810      1.597563
 H     -0.740490      9.676340      2.173527
 H     -0.337868      8.887322      0.983673
 O     -0.362891      6.036520      3.009069
 H     -0.904409      5.217800      2.784182
 H      0.572167      5.695732      3.257935
 O      6.954080      5.575018      4.862674
 H      7.706005      5.143445      5.311519
 H      6.262219      4.810443      4.758387
 O     11.441169      2.077665     27.729169
 H     12.270625      2.126677     27.226499
 H     11.212024      2.943894     28.190935
 O      9.209258      4.474011      5.795869
 H      9.187750      3.480144      5.847676
 H      9.633379      4.629372      4.973720
 O     11.185243     -0.307636      9.072764
 H     12.121652     -0.076157      9.112545
 H     11.012654     -0.806123      9.893944
 O     -0.737915      8.033579      5.120029
 H     -0.777940      7.153390      4.655652
 H      0.004792      7.775238      5.707152
 O      1.473133     10.637107      3.489859
 H      1.321842      9.694253      3.861404
 H      1.982640     10.474645      2.622656
 O      7.927943      0.764044     25.110629
 H      8.498206      0.242710     24.580811
 H      8.250005      0.910605     26.043718
 O      9.266411      0.672975     -0.103209
 H      8.501116      0.837094      0.571489
 H      9.936750      1.406041      0.008061
 O      7.265588      4.610996      0.825507
 H      7.302196      4.768724     -0.126867
 H      6.879928      5.539054      1.067366
 O      8.473860      8.663304     -1.374197
 H      9.135823      9.431120     -1.144868
 H      7.783981      8.771405     -0.726726
 O      4.706710      9.368892      6.833279
 H      5.613309      9.407545      7.153969
 H      4.728705      8.523190      6.305443
 O      8.386909      8.895848      2.954335
 H      8.429724      9.283827      3.876212
 H      9.246964      8.723159      2.536844
 O      7.185781      8.164995      7.261800
 H      7.821093      8.636019      6.684630
 H      7.374515      7.233273      7.382803
 O     -0.736160      4.771435      7.862152
 H     -1.417600      4.805068      7.195157
 H     -0.133026      5.471157      7.720182
 O      3.039446      9.939513      1.102976
 H      3.749400     10.525456      0.723251
 H      3.474864      9.223965      1.638204
 O      5.202123     11.171827     -0.139875
 H      5.761668     11.949966      0.099395
 H      5.220990     11.184577     -1.124660
 O      1.144125      2.339849      7.180171
 H      0.803061      3.270128      7.461841
 H      0.475740      2.313683      6.416892
 O     10.333018      4.044611      1.694530
 H      9.378460      4.225848      1.429812
 H     10.172413      3.308330      2.368598
 O      3.394141      1.936892      5.736583
 H      3.526475      0.984916      5.722023
 H      2.543574      2.148623      6.288613
 O      0.113712      0.459878      5.533406
 H     -0.115753     -0.138601      6.293585
 H      0.615777     -0.148567      4.862512
 O      4.290547      2.296910     27.136441
 H      4.262390      3.229971     27.422323
 H      4.640835      2.236131     26.185264
 O      5.762097      2.251722     24.640944
 H      6.584039      1.601501     24.720276
 H      5.449143      2.276274     23.736980
 O      7.437523      0.679946      2.057895
 H      7.084468      0.031160      2.752838
 H      6.805405      1.523166      2.075556
 O      6.421033     11.233594      3.978380
 H      6.135338     10.502435      3.376638
 H      5.486714     11.485554      4.349714
 O      3.982729      5.258528     27.661300
 H      4.509522      5.668985     26.882234
 H      3.089789      5.652001     27.642358
 O      1.031825      8.649262     27.687008
 H      1.823074      9.019012     28.103815
 H      0.951482      9.089306     26.834903
 O      2.582033      5.201182      3.115393
 H      2.560087      4.817101      2.175082
 H      3.279811      4.687011      3.645034
         144
 STEP:          91
 O      2.766634      9.378880      8.868206
 H      3.501929      9.203247      8.227145
 H      2.940649      9.049697      9.752498
 O      4.158579      6.920876      5.655491
 H      4.790193      6.275397      5.441389
 H      3.819802      7.164523      4.807657
 O     10.090832     10.430725     -0.455560
 H     10.692900     10.064793      0.339759
 H      9.744020     11.349173     -0.318773
 O      9.140323      6.476888     25.537876
 H      9.585540      5.967648     26.294700
 H      9.087275      7.364107     25.948008
 O      3.762662     11.525361      5.103722
 H      3.080899     11.256034      4.502547
 H      3.844871     10.722854      5.738219
 O      9.193265     10.933764     23.805517
 H      8.547428     10.233847     23.639730
 H     10.081668     10.539727     23.805730
 O      9.599924      1.985187      4.018716
 H      8.880309      1.552540      3.484259
 H     10.369934      1.372353      4.162707
 O      4.750246      3.769944      4.610763
 H      5.044078      3.437306      3.739474
 H      4.447630      2.999825      5.164736
 O      0.965876      5.660556     27.696118
 H      1.008913      6.616185     27.465592
 H      0.942635      5.730521     28.697002
 O     13.527264      0.345951     24.715046
 H     14.137954     -0.240335     25.150833
 H     13.240064      1.071249     25.361284
 O      6.449308      6.887361      2.583262
 H      6.739002      6.312895      3.337473
 H      7.161386      7.565451      2.579350
 O      1.900686      7.147580      7.067949
 H      2.022237      7.904937      7.743793
 H      2.727312      6.723727      6.848505
 O     -0.418286     -2.371523     25.265484
 H     -0.169591     -1.545243     24.835017
 H     -1.034928     -2.104440     26.029906
 O      6.637740      5.306877     26.166257
 H      7.489436      5.758068     25.729468
 H      6.514118      4.500979     25.643993
 O     14.329301     12.497453      9.413380
 H     14.323918     13.175645      8.682648
 H     14.380676     11.523848      9.051438
 O      5.538605      2.680452      1.739038
 H      4.841505      2.474239      1.078532
 H      5.998851      3.462004      1.261430
 O      9.166146      9.561931      5.638527
 H     10.043365      9.107079      5.552994
 H      9.224695     10.272368      6.302145
 O      3.849371      7.752676      2.899312
 H      3.393606      6.893389      2.891563
 H      4.782301      7.538756      2.836032
 O      1.296306      2.509185     26.418837
 H      1.163029      3.504032     26.462738
 H      2.298139      2.381442     26.622300
 O     -1.167748      9.026808      1.601431
 H     -0.725978      9.675990      2.153792
 H     -0.304397      8.856111      0.992299
 O     -0.361412      6.030218      3.013759
 H     -0.893140      5.203477      2.780781
 H      0.541577      5.712775      3.273148
 O      6.953975      5.575767      4.857379
 H      7.710894      5.138997      5.301187
 H      6.281174      4.843346      4.744153
 O     11.440910      2.083788     27.731895
 H     12.256195      2.141890     27.228914
 H     11.246943      2.949311     28.196988
 O      9.209424      4.475772      5.793934
 H      9.212972      3.471958      5.825705
 H      9.618263      4.626288      4.938206
 O     11.189366     -0.306190      9.077049
 H     12.141744     -0.075031      9.138016
 H     11.025750     -0.807073      9.887549
 O     -0.745142      8.030282      5.123111
 H     -0.796529      7.120959      4.674155
 H      0.008640      7.793506      5.720175
 O      1.474908     10.637731      3.488855
 H      1.325945      9.695980      3.853136
 H      1.969611     10.481999      2.624922
 O      7.930708      0.769017     25.108793
 H      8.498218      0.258831     24.563376
 H      8.217491      0.896077     26.102455
 O      9.262735      0.672207     -0.103416
 H      8.493915      0.818127      0.579357
 H      9.934354      1.401996      0.010814
 O      7.270430      4.613209      0.826553
 H      7.320726      4.772915     -0.131516
 H      6.885858      5.534143      1.072786
 O      8.466816      8.667347     -1.384554
 H      9.131391      9.438358     -1.138148
 H      7.767230      8.780158     -0.706620
 O      4.710601      9.373267      6.833979
 H      5.630376      9.432610      7.137723
 H      4.724150      8.533248      6.289427
 O      8.389813      8.904401      2.961678
 H      8.445242      9.302237      3.889550
 H      9.212393      8.730767      2.554670
 O      7.186069      8.170570      7.264186
 H      7.833626      8.621257      6.676963
 H      7.348763      7.201104      7.389100
 O     -0.737261      4.764281      7.860714
 H     -1.365819      4.797085      7.202561
 H     -0.123098      5.489834      7.708612
 O      3.042886      9.942870      1.102023
 H      3.747466     10.527212      0.725363
 H      3.478293      9.209655      1.635491
 O      5.202767     11.174668     -0.138236
 H      5.759190     11.959278      0.100231
 H      5.218095     11.182566     -1.138537
 O      1.140318      2.338580      7.180303
 H      0.828197      3.273184      7.463231
 H      0.457163      2.285573      6.399190
 O     10.334789      4.050060      1.690670
 H      9.353760      4.192432      1.424345
 H     10.172949      3.323448      2.365201
 O      3.389065      1.937434      5.734924
 H      3.528051      0.983118      5.748715
 H      2.577755      2.152167      6.286846
 O      0.114668      0.455355      5.533742
 H     -0.111280     -0.157562      6.307180
 H      0.618474     -0.143111      4.869965
 O      4.285584      2.298090     27.140323
 H      4.277595      3.227048     27.447073
 H      4.644356      2.253121     26.186694
 O      5.761819      2.255461     24.643086
 H      6.565339      1.601498     24.708081
 H      5.439135      2.251834     23.736651
 O      7.436800      0.680555      2.055478
 H      7.101048      0.058622      2.756870
 H      6.835830      1.517959      2.110906
 O      6.422373     11.240078      3.970273
 H      6.153764     10.510580      3.364292
 H      5.502856     11.490317      4.348413
 O      3.976489      5.264249     27.669234
 H      4.510358      5.650724     26.872328
 H      3.090475      5.646804     27.629163
 O      1.033907      8.646255     27.689825
 H      1.825741      9.036600     28.119637
 H      0.936875      9.094874     26.832023
 O      2.577703      5.196259      3.117457
 H      2.594103      4.797550      2.182376
 H      3.254595      4.681731      3.638071
