55
7 GS GP
  N        3.10216        2.53848        1.14579
  N        4.34331        3.37778        3.02259
  C        6.23728       -1.46887        2.11751
  H        6.89405       -2.32832        1.97994
  C        1.22920        1.10892        0.47881
  H        0.84277        1.15798        1.49424
  C        2.20502        1.87255        3.56392
  C        4.52433        0.76948        2.48698
  C        4.02569       -0.48692        2.08778
  H        2.95768       -0.61318        1.90771
  C        6.75988       -0.23506        2.50476
  H        7.83201       -0.12395        2.67245
  C        5.10765        3.93417        4.00904
  C        5.42284        3.34487        5.31285
  C        2.41043        1.79234        0.15630
  C        5.91355        0.86252        2.67967
  H        6.35350        1.81418        2.97855
  C        4.86295       -1.58886        1.90459
  H        4.43917       -2.54519        1.59513
  H        7.30839        4.39967        5.45884
  C        0.54974        0.39605       -0.50734
  H       -0.37208       -0.12456       -0.24855
  C        6.62121        3.71656        5.95674
  C        4.33441        4.26474        1.94963
  C        3.60985        3.73148        0.87888
  H        3.45087        4.22092       -0.08124
  C        1.30358        2.94721        3.69456
  H        1.51518        3.88986        3.18502
  C        2.90516        1.73723       -1.15607
  H        3.85158        2.22152       -1.39512
  C        5.57243        5.19876        3.54732
  H        6.17564        5.88615        4.12986
  C        1.03357        0.35368       -1.81651
  H        0.49834       -0.20710       -2.58195
  C        1.88792        0.69073        4.25497
  H        2.56878       -0.15891        4.20043
  C        0.14403        2.84871        4.46366
  H       -0.53053        3.70198        4.54464
  C        2.21426        1.02651       -2.13561
  H        2.61319        0.98333       -3.14893
  C       -0.15225        1.65740        5.13118
  H       -1.05821        1.57419        5.73222
  C        5.08642        5.40950        2.26176
  H        5.24315        6.27344        1.62538
  B        3.54354        2.04956        2.65424
  H        3.63384        2.14818        5.50362
  C        0.72653        0.57931        5.02620
  H        0.51098       -0.35358        5.54899
  C        4.57316        2.43663        5.96780
  C        4.91033        1.91999        7.21679
  C        6.95480        3.19776        7.20422
  H        7.89103        3.49257        7.67824
  C        6.09997        2.29565        7.84238
  H        6.36160        1.88736        8.81844
  H        4.23265        1.22081        7.70652
55
7 S1 GP
  N        3.22176        2.50660        1.07806
  N        4.48474        3.27993        2.95779
  C        6.11098       -1.64377        2.01591
  H        6.73172       -2.52676        1.86115
  C        1.66176        0.73315        0.52469
  H        1.58004        0.48345        1.57818
  C        2.27394        1.97258        3.53783
  C        4.49304        0.65749        2.42993
  C        3.98090       -0.64325        2.58536
  H        2.94046       -0.78501        2.87796
  C        6.64532       -0.36531        1.84352
  H        7.68900       -0.24406        1.55036
  C        5.08413        3.87370        4.05760
  C        5.33147        3.27461        5.33808
  C        2.49507        1.81690        0.13654
  C        5.84482        0.75958        2.04618
  H        6.28706        1.74798        1.90808
  C        4.77281       -1.77785        2.38605
  H        4.34084       -2.77024        2.52243
  H        5.57751        5.18886        6.34369
  C        0.92110        0.03977       -0.41725
  H        0.27937       -0.77878       -0.09190
  C        5.60882        4.10675        6.45875
  C        4.50157        4.19212        1.92256
  C        3.81362        3.72794        0.79797
  H        3.64227        4.27398       -0.12021
  C        1.22954        2.89466        3.32894
  H        1.28670        3.58755        2.48723
  C        2.54142        2.16154       -1.24500
  H        3.19916        2.95645       -1.58833
  C        5.49735        5.19508        3.66158
  H        6.03420        5.88867        4.29924
  C        0.97820        0.38694       -1.77503
  H        0.39253       -0.16292       -2.51030
  C        2.14152        1.11171        4.64122
  H        2.92431        0.38485        4.85614
  C        0.11537        2.95304        4.16591
  H       -0.67299        3.68155        3.97164
  C        1.79597        1.45133       -2.17370
  H        1.85998        1.72265       -3.22750
  C        0.00879        2.08059        5.25133
  H       -0.86101        2.12005        5.90761
  C        5.16031        5.39258        2.34138
  H        5.34238        6.26885        1.72996
  B        3.59338        2.01123        2.58238
  H        5.17939        1.20843        4.69625
  C        1.02944        1.16040        5.48705
  H        0.96312        0.47594        6.33378
  C        5.34685        1.87061        5.54197
  C        5.62708        1.33682        6.79243
  C        5.87764        3.56305        7.70396
  H        6.07166        4.22313        8.54920
  C        5.89108        2.17243        7.88295
  H        6.10667        1.74718        8.86261
  H        5.64910        0.25454        6.91906
55
7 GS A
N        3.100150000      2.543724000      1.160399000
N        4.329079000      3.375210000      3.022567000
C        6.221395000     -1.439816000      2.131687000
H        6.878071000     -2.292644000      1.994605000
C        1.256333000      1.098353000      0.492362000
H        0.859693000      1.154165000      1.497681000
C        2.200550000      1.895860000      3.555618000
C        4.508864000      0.781127000      2.496035000
C        4.017757000     -0.469178000      2.098931000
H        2.956229000     -0.598382000      1.917183000
C        6.736897000     -0.210703000      2.519221000
H        7.803101000     -0.096019000      2.686348000
C        5.078130000      3.929589000      4.005618000
C        5.419324000      3.317660000      5.291357000
C        2.425102000      1.785768000      0.173886000
C        5.889559000      0.877632000      2.692403000
H        6.323570000      1.825595000      2.991175000
C        4.854160000     -1.563239000      1.918370000
H        4.436440000     -2.516026000      1.609609000
H        7.254985000      4.432636000      5.463502000
C        0.601953000      0.363689000     -0.484476000
H       -0.310483000     -0.163814000     -0.230637000
C        6.598712000      3.711776000      5.936892000
C        4.294399000      4.268309000      1.973319000
C        3.575774000      3.732542000      0.899085000
H        3.409297000      4.225451000     -0.051485000
C        1.324050000      2.980219000      3.684030000
H        1.549115000      3.912598000      3.172975000
C        2.933633000      1.724332000     -1.122107000
H        3.864115000      2.227219000     -1.360172000
C        5.507043000      5.202645000      3.570887000
H        6.099713000      5.890965000      4.154740000
C        1.101523000      0.309052000     -1.779531000
H        0.586374000     -0.268366000     -2.538673000
C        1.864576000      0.727706000      4.242836000
H        2.523766000     -0.132007000      4.190007000
C        0.169753000      2.905210000      4.449720000
H       -0.486448000      3.765887000      4.527971000
C        2.268420000      0.992731000     -2.094174000
H        2.674757000      0.945958000     -3.098159000
C       -0.144989000      1.726702000      5.117395000
H       -1.046081000      1.661460000      5.717998000
C        5.013215000      5.418546000      2.292534000
H        5.146538000      6.289745000      1.668662000
B        3.535538000      2.059910000      2.650244000
H        3.686553000      2.054961000      5.447560000
C        0.709196000      0.638618000      5.013114000
H        0.479189000     -0.284422000      5.535271000
C        4.610141000      2.365919000      5.915882000
C        4.967122000      1.827902000      7.143306000
C        6.952634000      3.173603000      7.163210000
H        7.873584000      3.489027000      7.640752000
C        6.137890000      2.227443000      7.773858000
H        6.415156000      1.804385000      8.732836000
H        4.321109000      1.094082000      7.612622000
55
7 S1 A
N        3.222813000      2.516567000      1.098189000
N        4.475251000      3.279749000      2.956072000
C        6.142836000     -1.585137000      2.018906000
H        6.773825000     -2.454861000      1.868069000
C        1.679367000      0.735368000      0.570463000
H        1.604607000      0.494320000      1.621168000
C        2.281772000      1.983093000      3.533499000
C        4.500240000      0.680037000      2.426612000
C        4.006413000     -0.619645000      2.574443000
H        2.972413000     -0.778193000      2.859463000
C        6.658449000     -0.305351000      1.853680000
H        7.696259000     -0.168928000      1.567291000
C        5.073936000      3.865103000      4.043216000
C        5.321972000      3.253267000      5.315302000
C        2.494403000      1.812300000      0.166524000
C        5.845245000      0.801496000      2.054701000
H        6.273008000      1.790872000      1.922092000
C        4.811141000     -1.737007000      2.378979000
H        4.394375000     -2.730140000      2.511923000
H        5.639999000      5.144590000      6.322322000
C        0.947852000      0.024357000     -0.358052000
H        0.320585000     -0.794814000     -0.024448000
C        5.632091000      4.066822000      6.431039000
C        4.481776000      4.190850000      1.935453000
C        3.781332000      3.716286000      0.814290000
H        3.633005000      4.248010000     -0.109834000
C        1.260348000      2.920482000      3.331951000
H        1.334332000      3.623171000      2.507111000
C        2.537174000      2.146338000     -1.207305000
H        3.174362000      2.946817000     -1.557794000
C        5.475895000      5.178906000      3.659672000
H        6.008204000      5.872521000      4.293451000
C        1.002923000      0.355862000     -1.711114000
H        0.426087000     -0.206982000     -2.436595000
C        2.130241000      1.111336000      4.614649000
H        2.895703000      0.372771000      4.823572000
C        0.144954000      2.981555000      4.155366000
H       -0.626355000      3.721346000      3.967704000
C        1.802799000      1.419631000     -2.122229000
H        1.860101000      1.681102000     -3.173185000
C        0.016020000      2.094987000      5.218567000
H       -0.855705000      2.134832000      5.863312000
C        5.125346000      5.383880000      2.345007000
H        5.288604000      6.261932000      1.739178000
B        3.597849000      2.023077000      2.583645000
H        5.104715000      1.206425000      4.666110000
C        1.015466000      1.159852000      5.445864000
H        0.930123000      0.463636000      6.274026000
C        5.297541000      1.856852000      5.508416000
C        5.563884000      1.308864000      6.749453000
C        5.891392000      3.510567000      7.664898000
H        6.114766000      4.156268000      8.506933000
C        5.859849000      2.125307000      7.836095000
H        6.067458000      1.690273000      8.807246000
H        5.548477000      0.231157000      6.870549000
55
7 GS B
N        3.092311000      2.571671000      1.154311000
N        4.320633000      3.413957000      3.020692000
C        6.233243000     -1.421970000      2.138301000
H        6.886568000     -2.276994000      2.005993000
C        1.196172000      1.180919000      0.494327000
H        0.769640000      1.316795000      1.477545000
C        2.211062000      1.898911000      3.554577000
C        4.524225000      0.813125000      2.489958000
C        4.044101000     -0.411650000      1.995725000
H        2.996999000     -0.511618000      1.737799000
C        6.736667000     -0.218730000      2.626890000
H        7.788014000     -0.131703000      2.878271000
C        5.072349000      3.969200000      4.007489000
C        5.407126000      3.337799000      5.289124000
C        2.410604000      1.794208000      0.178541000
C        5.891325000      0.878595000      2.791799000
H        6.314950000      1.800950000      3.167530000
C        4.878844000     -1.512358000      1.819332000
H        4.472758000     -2.441036000      1.433981000
H        7.336381000      4.296342000      5.399040000
C        0.546991000      0.406737000     -0.461569000
H       -0.396495000     -0.063775000     -0.213956000
C        6.641683000      3.629037000      5.893258000
C        4.290758000      4.305792000      1.959396000
C        3.570347000      3.763109000      0.885647000
H        3.407034000      4.248950000     -0.067635000
C        1.337816000      2.986262000      3.715447000
H        1.569987000      3.929882000      3.232088000
C        2.971807000      1.623025000     -1.088988000
H        3.932296000      2.069401000     -1.313931000
C        5.512889000      5.241619000      3.565878000
H        6.109454000      5.926044000      4.148101000
C        1.099705000      0.240909000     -1.730686000
H        0.591301000     -0.365329000     -2.470454000
C        1.871326000      0.707206000      4.204856000
H        2.527090000     -0.150621000      4.123539000
C        0.180626000      2.892497000      4.482274000
H       -0.472567000      3.751529000      4.587475000
C        2.312181000      0.852537000     -2.041409000
H        2.754774000      0.718693000     -3.020868000
C       -0.138350000      1.691035000      5.116456000
H       -1.038098000      1.611337000      5.715659000
C        5.020550000      5.454939000      2.279693000
H        5.160749000      6.322298000      1.653856000
B        3.541751000      2.085099000      2.650008000
H        3.580026000      2.222679000      5.505168000
C        0.713912000      0.599046000      4.977082000
H        0.480576000     -0.337645000      5.470679000
C        4.540389000      2.449861000      5.940274000
C        4.899110000      1.867044000      7.150862000
C        6.997058000      3.047111000      7.104291000
H        7.957833000      3.278704000      7.548208000
C        6.127706000      2.160143000      7.739069000
H        6.406142000      1.702923000      8.680814000
H        4.212886000      1.184350000      7.637763000
55
7 S1 B
N        3.218206000      2.509190000      1.088329000
N        4.479761000      3.274964000      2.967249000
C        6.118196000     -1.629231000      1.995387000
H        6.739422000     -2.502533000      1.831848000
C        1.675918000      0.718699000      0.525079000
H        1.598140000      0.457271000      1.568516000
C        2.266285000      1.982416000      3.542280000
C        4.491113000      0.657433000      2.432522000
C        3.993364000     -0.644517000      2.594758000
H        2.965411000     -0.797591000      2.897867000
C        6.638971000     -0.348730000      1.815949000
H        7.670119000     -0.219182000      1.506529000
C        5.082389000      3.869606000      4.058191000
C        5.340377000      3.265753000      5.339596000
C        2.493076000      1.808835000      0.140230000
C        5.834269000      0.767284000      2.031288000
H        6.266813000      1.750787000      1.884034000
C        4.789096000     -1.771268000      2.385179000
H        4.368508000     -2.760428000      2.528707000
H        5.624288000      5.168561000      6.344785000
C        0.949702000      0.014504000     -0.418878000
H        0.325465000     -0.811152000     -0.098669000
C        5.636535000      4.092591000      6.456914000
C        4.484611000      4.189764000      1.938187000
C        3.783060000      3.716079000      0.814449000
H        3.642711000      4.250992000     -0.107457000
C        1.240804000      2.921780000      3.334073000
H        1.311521000      3.617125000      2.504893000
C        2.539984000      2.158754000     -1.236236000
H        3.172498000      2.965692000     -1.575325000
C        5.481143000      5.187733000      3.665423000
H        6.011733000      5.885232000      4.294155000
C        1.008757000      0.364074000     -1.772227000
H        0.437589000     -0.190770000     -2.506730000
C        2.111012000      1.120556000      4.637459000
H        2.873101000      0.384064000      4.856013000
C        0.123204000      2.993837000      4.161177000
H       -0.645543000      3.733176000      3.966583000
C        1.810227000      1.439002000     -2.166534000
H        1.871076000      1.714628000     -3.212733000
C       -0.007404000      2.116784000      5.237204000
H       -0.877449000      2.165047000      5.882142000
C        5.126042000      5.388115000      2.346144000
H        5.286035000      6.264248000      1.738557000
B        3.591154000      2.009913000      2.592709000
H        5.162353000      1.204803000      4.711042000
C        0.994720000      1.180190000      5.473029000
H        0.910248000      0.492661000      6.307459000
C        5.344476000      1.865309000      5.544758000
C        5.623861000      1.327880000      6.792481000
C        5.909092000      3.546861000      7.697483000
H        6.120626000      4.201580000      8.534514000
C        5.905450000      2.158009000      7.878370000
H        6.122046000      1.733166000      8.850954000
H        5.629406000      0.251668000      6.919130000
55
7 GS A-D3
N        3.096537000      2.566807000      1.167836000
N        4.324840000      3.400678000      3.017699000
C        6.205207000     -1.422102000      2.148883000
H        6.856720000     -2.280006000      2.018709000
C        1.228570000      1.151897000      0.515493000
H        0.807870000      1.270731000      1.505439000
C        2.207222000      1.917188000      3.549428000
C        4.508699000      0.809444000      2.494781000
C        4.016923000     -0.423232000      2.048508000
H        2.961140000     -0.530917000      1.823546000
C        6.719785000     -0.209429000      2.587325000
H        7.779407000     -0.113256000      2.801517000
C        5.068235000      3.952788000      4.004644000
C        5.416324000      3.315826000      5.274250000
C        2.425026000      1.788586000      0.196209000
C        5.879879000      0.886009000      2.750257000
H        6.311228000      1.821470000      3.088795000
C        4.846463000     -1.523331000      1.875749000
H        4.430696000     -2.463154000      1.527102000
H        7.219870000      4.473022000      5.500381000
C        0.586814000      0.380439000     -0.440972000
H       -0.346871000     -0.109837000     -0.190087000
C        6.581344000      3.716310000      5.941021000
C        4.278897000      4.299270000      1.973330000
C        3.558783000      3.758732000      0.901008000
H        3.385004000      4.245558000     -0.051345000
C        1.346708000      3.010370000      3.698359000
H        1.590722000      3.950099000      3.209880000
C        2.975466000      1.644150000     -1.074295000
H        3.926296000      2.112137000     -1.302871000
C        5.484903000      5.233106000      3.579384000
H        6.072816000      5.922246000      4.167023000
C        1.128344000      0.240541000     -1.712961000
H        0.623159000     -0.366153000     -2.455813000
C        1.854310000      0.735685000      4.202406000
H        2.503975000     -0.129718000      4.128011000
C        0.187735000      2.931819000      4.456175000
H       -0.458015000      3.798470000      4.553240000
C        2.322765000      0.875730000     -2.026667000
H        2.758875000      0.761894000     -3.012544000
C       -0.144980000      1.740618000      5.092784000
H       -1.049947000      1.672349000      5.687200000
C        4.988103000      5.453230000      2.301627000
H        5.112840000      6.330546000      1.684675000
B        3.540049000      2.087046000      2.647195000
H        3.720976000      1.998322000      5.365713000
C        0.694818000      0.643334000      4.965557000
H        0.449611000     -0.288916000      5.463732000
C        4.631651000      2.316033000      5.853052000
C        4.998339000      1.736386000      7.057782000
C        6.944741000      3.136977000      7.145844000
H        7.854183000      3.457616000      7.641630000
C        6.154952000      2.142191000      7.710901000
H        6.440925000      1.686292000      8.652115000
H        4.372011000      0.964062000      7.490671000
55
7 S1 A-D3
N        3.273732000      2.521968000      1.080796000
N        4.532805000      3.249798000      2.946203000
C        6.073522000     -1.649489000      2.062822000
H        6.684165000     -2.536224000      1.930792000
C        1.712951000      0.763138000      0.568415000
H        1.640641000      0.525954000      1.619258000
C        2.303023000      2.018549000      3.506447000
C        4.485313000      0.657767000      2.425200000
C        3.955148000     -0.625631000      2.578020000
H        2.913708000     -0.753513000      2.850165000
C        6.623721000     -0.384848000      1.891463000
H        7.669199000     -0.278783000      1.621320000
C        5.137744000      3.809646000      4.041574000
C        5.346380000      3.190001000      5.308567000
C        2.535973000      1.839027000      0.160322000
C        5.836122000      0.743877000      2.069356000
H        6.288016000      1.722585000      1.938198000
C        4.733438000     -1.764672000      2.405003000
H        4.290393000     -2.745566000      2.541922000
H        5.775956000      5.057893000      6.320451000
C        0.973234000      0.058358000     -0.352869000
H        0.342641000     -0.756196000     -0.016207000
C        5.700539000      3.983187000      6.426718000
C        4.581012000      4.157946000      1.920948000
C        3.883247000      3.712978000      0.800602000
H        3.752467000      4.251395000     -0.122701000
C        1.302367000      2.970830000      3.280893000
H        1.400848000      3.658862000      2.446161000
C        2.562923000      2.175518000     -1.216822000
H        3.199075000      2.973006000     -1.575123000
C        5.593387000      5.112184000      3.660507000
H        6.140437000      5.784737000      4.303026000
C        1.018564000      0.390850000     -1.707835000
H        0.434550000     -0.168753000     -2.428283000
C        2.124676000      1.160647000      4.593385000
H        2.873292000      0.410129000      4.817536000
C        0.179405000      3.061443000      4.090647000
H       -0.577613000      3.811324000      3.886520000
C        1.817955000      1.453014000     -2.124165000
H        1.865053000      1.713587000     -3.175187000
C        0.023568000      2.189964000      5.162910000
H       -0.853989000      2.252592000      5.797371000
C        5.269695000      5.327958000      2.346118000
H        5.477835000      6.200006000      1.746099000
B        3.622680000      2.023888000      2.567604000
H        5.017514000      1.160425000      4.653344000
C        1.003424000      1.239861000      5.412527000
H        0.896777000      0.555428000      6.247663000
C        5.238148000      1.795600000      5.499134000
C        5.460307000      1.232631000      6.739251000
C        5.917606000      3.410623000      7.659827000
H        6.177518000      4.038677000      8.503997000
C        5.798220000      2.030064000      7.828770000
H        5.972195000      1.583362000      8.800460000
H        5.379432000      0.158344000      6.860185000
55
7 GS B-D3
N        3.092311000      2.571671000      1.154311000
N        4.320633000      3.413957000      3.020692000
C        6.233243000     -1.421970000      2.138301000
H        6.886568000     -2.276994000      2.005993000
C        1.196172000      1.180919000      0.494327000
H        0.769640000      1.316795000      1.477545000
C        2.211062000      1.898911000      3.554577000
C        4.524225000      0.813125000      2.489958000
C        4.044101000     -0.411650000      1.995725000
H        2.996999000     -0.511618000      1.737799000
C        6.736667000     -0.218730000      2.626890000
H        7.788014000     -0.131703000      2.878271000
C        5.072349000      3.969200000      4.007489000
C        5.407126000      3.337799000      5.289124000
C        2.410604000      1.794208000      0.178541000
C        5.891325000      0.878595000      2.791799000
H        6.314950000      1.800950000      3.167530000
C        4.878844000     -1.512358000      1.819332000
H        4.472758000     -2.441036000      1.433981000
H        7.336381000      4.296342000      5.399040000
C        0.546991000      0.406737000     -0.461569000
H       -0.396495000     -0.063775000     -0.213956000
C        6.641683000      3.629037000      5.893258000
C        4.290758000      4.305792000      1.959396000
C        3.570347000      3.763109000      0.885647000
H        3.407034000      4.248950000     -0.067635000
C        1.337816000      2.986262000      3.715447000
H        1.569987000      3.929882000      3.232088000
C        2.971807000      1.623025000     -1.088988000
H        3.932296000      2.069401000     -1.313931000
C        5.512889000      5.241619000      3.565878000
H        6.109454000      5.926044000      4.148101000
C        1.099705000      0.240909000     -1.730686000
H        0.591301000     -0.365329000     -2.470454000
C        1.871326000      0.707206000      4.204856000
H        2.527090000     -0.150621000      4.123539000
C        0.180626000      2.892497000      4.482274000
H       -0.472567000      3.751529000      4.587475000
C        2.312181000      0.852537000     -2.041409000
H        2.754774000      0.718693000     -3.020868000
C       -0.138350000      1.691035000      5.116456000
H       -1.038098000      1.611337000      5.715659000
C        5.020550000      5.454939000      2.279693000
H        5.160749000      6.322298000      1.653856000
B        3.541751000      2.085099000      2.650008000
H        3.580026000      2.222679000      5.505168000
C        0.713912000      0.599046000      4.977082000
H        0.480576000     -0.337645000      5.470679000
C        4.540389000      2.449861000      5.940274000
C        4.899110000      1.867044000      7.150862000
C        6.997058000      3.047111000      7.104291000
H        7.957833000      3.278704000      7.548208000
C        6.127706000      2.160143000      7.739069000
H        6.406142000      1.702923000      8.680814000
H        4.212886000      1.184350000      7.637763000
55
7 S1 B-D3
N        3.281094000      2.513289000      1.063384000
N        4.547964000      3.240102000      2.947109000
C        6.051640000     -1.694664000      2.050915000
H        6.652341000     -2.586470000      1.914744000
C        1.712834000      0.749525000      0.534158000
H        1.642403000      0.496642000      1.579031000
C        2.305558000      2.023885000      3.509153000
C        4.482159000      0.636146000      2.424332000
C        3.944547000     -0.646198000      2.598360000
H        2.908787000     -0.763105000      2.889716000
C        6.609570000     -0.431303000      1.858518000
H        7.649696000     -0.335755000      1.567926000
C        5.139942000      3.808709000      4.054420000
C        5.348309000      3.187589000      5.326512000
C        2.539029000      1.835231000      0.135012000
C        5.831239000      0.708405000      2.041609000
H        6.287725000      1.680902000      1.893336000
C        4.712775000     -1.796481000      2.420281000
H        4.265145000     -2.772063000      2.573084000
H        5.690728000      5.064538000      6.364435000
C        0.970730000      0.050462000     -0.395165000
H        0.342643000     -0.767686000     -0.065454000
C        5.655062000      3.988179000      6.460855000
C        4.595718000      4.153946000      1.916875000
C        3.899658000      3.710928000      0.791815000
H        3.775274000      4.254182000     -0.127853000
C        1.293147000      2.965435000      3.264326000
H        1.376820000      3.626219000      2.408266000
C        2.561920000      2.183157000     -1.246460000
H        3.193536000      2.984472000     -1.599837000
C        5.586590000      5.120238000      3.673497000
H        6.120596000      5.798290000      4.318972000
C        1.012495000      0.396404000     -1.752019000
H        0.427843000     -0.156466000     -2.475601000
C        2.142375000      1.198512000      4.628983000
H        2.896124000      0.460926000      4.868812000
C        0.176066000      3.077976000      4.087164000
H       -0.586163000      3.817017000      3.868002000
C        1.813094000      1.466650000     -2.161257000
H        1.857347000      1.736727000     -3.209072000
C        0.037171000      2.240191000      5.193688000
H       -0.831528000      2.320660000      5.836815000
C        5.272003000      5.332381000      2.351221000
H        5.478125000      6.205610000      1.753886000
B        3.627044000      2.011286000      2.566517000
H        5.104417000      1.143984000      4.663710000
C        1.028275000      1.300346000      5.462530000
H        0.935950000      0.644010000      6.320644000
C        5.290015000      1.783700000      5.511272000
C        5.515562000      1.220393000      6.755187000
C        5.874848000      3.414903000      7.697871000
H        6.095896000      4.047152000      8.548927000
C        5.806989000      2.025401000      7.858429000
H        5.982325000      1.580303000      8.829575000
H        5.473763000      0.144027000      6.868414000
73
8 GS GP
N        2.839610000      2.421773000      1.270983000
N        4.146927000      3.412839000      3.037962000
C        6.413232000     -1.346022000      2.194546000
H        7.118021000     -2.170733000      2.086027000
C        0.991357000      1.167591000      0.204000000
C        2.324290000      1.696341000      3.825659000
C        4.572833000      0.798921000      2.503409000
C        4.155040000     -0.482792000      2.090572000
H        3.101784000     -0.663478000      1.872507000
C        6.858806000     -0.081308000      2.579064000
H        7.918875000      0.089000000      2.770853000
C        4.867711000      4.084076000      3.986869000
C        5.485266000      3.515004000      5.188813000
C        2.341746000      1.582128000      0.205295000
C        5.950356000      0.970255000      2.725165000
H        6.328601000      1.946354000      3.028654000
C        5.054183000     -1.540753000      1.941617000
H        4.691608000     -2.519744000      1.625521000
H        7.006694000      5.054744000      5.271653000
C        0.557711000      0.341103000     -0.840192000
H       -0.481201000      0.012714000     -0.859715000
C        6.599367000      4.168335000      5.756114000
C        3.769210000      4.337199000      2.068877000
C        3.038979000      3.708397000      1.052265000
H        2.686523000      4.192811000      0.142307000
C        1.520686000      2.755875000      4.294800000
H        1.676264000      3.763367000      3.903839000
C        3.228663000      1.217573000     -0.838560000
C        4.943119000      5.451021000      3.597106000
H        5.440228000      6.230423000      4.163547000
C        1.419084000     -0.053666000     -1.857227000
H        1.060582000     -0.699641000     -2.658930000
C        2.091672000      0.432896000      4.395280000
H        2.707943000     -0.413583000      4.093957000
C        0.535593000      2.566135000      5.263706000
H       -0.061026000      3.413082000      5.604967000
C        2.735859000      0.392794000     -1.856945000
H        3.401084000      0.095954000     -2.667198000
C        0.323063000      1.296469000      5.806625000
H       -0.440460000      1.143592000      6.569732000
C        4.253655000      5.612415000      2.400181000
H        4.107390000      6.527019000      1.836158000
B        3.502571000      1.988829000      2.726578000
H        4.143628000      1.834125000      5.418267000
C        1.108165000      0.231155000      5.369050000
H        0.962826000     -0.763818000      5.791935000
C        5.008993000      2.353181000      5.821810000
C        5.619248000      1.869904000      6.976796000
C        7.207015000      3.681624000      6.909425000
H        8.071430000      4.201364000      7.322800000
C        6.719084000      2.528492000      7.528439000
H        7.194892000      2.145541000      8.431022000
H        5.226769000      0.970413000      7.450743000
C        4.664259000      1.725257000     -0.928715000
H        4.938522000      2.147967000      0.045437000
C        4.777632000      2.844590000     -1.983776000
C        5.677128000      0.608144000     -1.228812000
H        5.611525000     -0.196265000     -0.487531000
H        5.524612000      0.174603000     -2.226755000
H        6.696922000      1.014763000     -1.201391000
H        4.525602000      2.465069000     -2.984024000
H        5.803741000      3.235717000     -2.018092000
H        4.101527000      3.683070000     -1.770335000
C       -0.017406000      1.659400000      1.230694000
H        0.539185000      2.126688000      2.049806000
C       -0.853470000      0.523791000      1.840849000
C       -0.928170000      2.738469000      0.611729000
H       -0.344135000      3.578699000      0.212937000
H       -1.525149000      2.326336000     -0.214219000
H       -1.621014000      3.133306000      1.367466000
H       -1.496063000      0.038878000      1.092795000
H       -1.505842000      0.921574000      2.629112000
H       -0.212195000     -0.243525000      2.291169000
73
8 S1 GP
  N        2.86418        2.43211        1.25858
  N        4.21569        3.39569        2.98130
  C        6.30876       -1.41586        2.05398
  H        6.98831       -2.25657        1.91210
  C        1.03534        1.10174        0.26730
  C        2.37071        1.73974        3.86123
  C        4.53309        0.77108        2.44462
  C        4.06709       -0.50150        2.05729
  H        3.00033       -0.65872        1.89229
  C        6.80197       -0.16033        2.40803
  H        7.87443       -0.01178        2.54150
  C        4.94677        4.06319        3.97512
  C        5.41666        3.53039        5.20918
  C        2.36403        1.59749        0.21013
  C        5.92538        0.91256        2.59226
  H        6.34199        1.88236        2.86597
  C        4.93358       -1.58008        1.87039
  H        4.53315       -2.55209        1.57926
  H        6.36457        5.39734        5.83829
  C        0.58700        0.27255       -0.76692
  H       -0.43359       -0.10873       -0.73475
  C        6.16375        4.36215        6.10454
  C        3.95913        4.29764        1.97355
  C        3.18578        3.73291        0.95237
  H        2.86361        4.20816        0.03331
  C        1.59954        2.82113        4.33231
  H        1.74292        3.81227        3.89690
  C        3.19986        1.30044       -0.90379
  C        5.14888        5.41738        3.50906
  H        5.69061        6.18388        4.05067
  C        1.40314       -0.05051       -1.84486
  H        1.03331       -0.69775       -2.64035
  C        2.14875        0.49532        4.47387
  H        2.73645       -0.36904        4.16372
  C        0.65570        2.67025        5.34819
  H        0.08115        3.53264        5.68931
  C        2.69042        0.47317       -1.90974
  H        3.32621        0.22222       -2.75891
  C        0.45268        1.41827        5.93453
  H       -0.28081        1.29518        6.73182
  C        4.54737        5.57069        2.28751
  H        4.50745        6.46099        1.67058
  B        3.49762        2.00134        2.69504
  H        4.61965        1.51710        4.97872
  C        1.20581        0.33121        5.49383
  H        1.06426       -0.65088        5.94738
  C        5.18683        2.18309        5.61954
  C        5.66854        1.71218        6.82939
  C        6.63776        3.87787        7.30819
  H        7.20184        4.53730        7.96773
  C        6.39612        2.54668        7.68766
  H        6.77012        2.16943        8.63862
  H        5.47248        0.67849        7.11322
  C        4.62544        1.82151       -1.04952
  H        4.90474        2.32110       -0.11449
  C        4.71895        2.85882       -2.18547
  C        5.64179        0.68849       -1.27384
  H        5.59405       -0.05276       -0.46802
  H        5.47077        0.17213       -2.22859
  H        6.65997        1.10030       -1.30001
  H        4.47118        2.40388       -3.15482
  H        5.73946        3.26063       -2.25352
  H        4.03112        3.69997       -2.02883
  C        0.04835        1.54613        1.33557
  H        0.61876        2.02947        2.13510
  C       -0.72938        0.38006        1.96368
  C       -0.91834        2.59913        0.75705
  H       -0.37317        3.46112        0.35038
  H       -1.52693        2.17394       -0.05387
  H       -1.59906        2.96320        1.53903
  H       -1.38422       -0.11823        1.23491
  H       -1.36515        0.75056        2.77846
  H       -0.05038       -0.37208        2.38374
73
8 GS A
N        2.861653000      2.425404000      1.265408000
N        4.177667000      3.408215000      3.016452000
C        6.443014000     -1.328974000      2.124338000
H        7.151044000     -2.145996000      1.998534000
C        0.995433000      1.174443000      0.239922000
C        2.350317000      1.704487000      3.812655000
C        4.593413000      0.799616000      2.472234000
C        4.175569000     -0.484866000      2.073811000
H        3.120696000     -0.674380000      1.881206000
C        6.887973000     -0.058793000      2.493158000
H        7.949552000      0.121242000      2.654799000
C        4.880356000      4.075124000      3.972446000
C        5.464999000      3.502186000      5.195365000
C        2.346568000      1.575800000      0.221820000
C        5.973037000      0.984264000      2.660244000
H        6.348159000      1.963772000      2.950846000
C        5.079267000     -1.536536000      1.906863000
H        4.718309000     -2.517798000      1.602998000
H        6.792878000      5.187569000      5.492970000
C        0.546750000      0.328630000     -0.781774000
H       -0.493187000      0.009622000     -0.789361000
C        6.452200000      4.233503000      5.885970000
C        3.816443000      4.325459000      2.046035000
C        3.071448000      3.697227000      1.031023000
H        2.723597000      4.180771000      0.120994000
C        1.568889000      2.773764000      4.292371000
H        1.739139000      3.778828000      3.906035000
C        3.221202000      1.189161000     -0.820127000
C        4.969696000      5.439268000      3.584525000
H        5.465155000      6.220161000      4.147656000
C        1.398548000     -0.092862000     -1.797135000
H        1.029612000     -0.749962000     -2.582201000
C        2.098229000      0.441303000      4.369954000
H        2.694644000     -0.413118000      4.058519000
C        0.579321000      2.592395000      5.258348000
H       -0.005087000      3.443681000      5.603366000
C        2.718553000      0.347262000     -1.818415000
H        3.370976000      0.035528000     -2.630830000
C        0.345164000      1.320859000      5.789616000
H       -0.421664000      1.173964000      6.547783000
C        4.300435000      5.598717000      2.372455000
H        4.169171000      6.508889000      1.799904000
B        3.522104000      1.993719000      2.704473000
H        4.312681000      1.673544000      5.225229000
C        1.112345000      0.246119000      5.343092000
H        0.948970000     -0.748493000      5.754753000
C        5.075293000      2.260381000      5.724786000
C        5.642790000      1.775240000      6.902122000
C        7.018399000      3.746949000      7.060816000
H        7.780766000      4.331728000      7.571183000
C        6.615268000      2.513314000      7.578520000
H        7.056090000      2.132117000      8.497089000
H        5.319429000      0.813004000      7.293848000
C        4.650192000      1.704449000     -0.933587000
H        4.930514000      2.143352000      0.028773000
C        4.738111000      2.802692000     -2.005417000
C        5.664867000      0.593578000     -1.225306000
H        5.620773000     -0.189341000     -0.462500000
H        5.496721000      0.136256000     -2.207237000
H        6.677963000      1.011712000     -1.227425000
H        4.487345000      2.399205000     -2.993984000
H        5.755567000      3.208063000     -2.053134000
H        4.050678000      3.631721000     -1.803632000
C       -0.000528000      1.702793000      1.258333000
H        0.563834000      2.201555000      2.049001000
C       -0.821938000      0.590981000      1.919066000
C       -0.917374000      2.750198000      0.607574000
H       -0.339297000      3.572425000      0.170163000
H       -1.521361000      2.302738000     -0.191348000
H       -1.601239000      3.173405000      1.352873000
H       -1.466146000      0.075637000      1.196913000
H       -1.467341000      1.017640000      2.695147000
H       -0.171855000     -0.150713000      2.394141000
73
8 S1 A
N        2.892900000      2.462515000      1.245789000
N        4.246678000      3.386707000      2.959287000
C        6.201153000     -1.432007000      2.017497000
H        6.857772000     -2.281891000      1.865725000
C        1.088410000      1.105700000      0.289690000
C        2.368829000      1.814581000      3.848525000
C        4.486109000      0.776332000      2.432125000
C        3.989985000     -0.478927000      2.057556000
H        2.922638000     -0.615240000      1.915260000
C        6.722522000     -0.193104000      2.360341000
H        7.794067000     -0.066749000      2.474999000
C        4.949599000      4.037794000      3.966031000
C        5.384191000      3.492763000      5.200537000
C        2.397247000      1.633506000      0.212151000
C        5.874711000      0.891146000      2.556381000
H        6.310797000      1.848205000      2.822361000
C        4.826282000     -1.568550000      1.859347000
H        4.404500000     -2.528544000      1.580738000
H        6.231200000      5.367819000      5.906549000
C        0.639286000      0.284247000     -0.736837000
H       -0.368016000     -0.114349000     -0.691733000
C        6.064605000      4.324050000      6.136026000
C        4.044235000      4.280577000      1.948771000
C        3.276872000      3.719389000      0.918811000
H        2.997207000      4.188599000     -0.011442000
C        1.618913000      2.913312000      4.286645000
H        1.776554000      3.884385000      3.825521000
C        3.214267000      1.361335000     -0.914936000
C        5.192436000      5.374761000      3.510138000
H        5.733845000      6.127434000      4.061131000
C        1.435105000     -0.005242000     -1.831120000
H        1.063515000     -0.644159000     -2.624388000
C        2.133635000      0.597873000      4.489434000
H        2.706216000     -0.277987000      4.204638000
C        0.672674000      2.802287000      5.294650000
H        0.109447000      3.675252000      5.608020000
C        2.705393000      0.541114000     -1.913387000
H        3.326372000      0.309158000     -2.771589000
C        0.451118000      1.573977000      5.907967000
H       -0.285768000      1.481117000      6.698599000
C        4.639940000      5.532463000      2.268833000
H        4.641362000      6.415720000      1.649592000
B        3.490047000      2.032958000      2.682697000
H        4.675489000      1.468264000      4.890274000
C        1.188998000      0.472316000      5.503000000
H        1.032529000     -0.490573000      5.978426000
C        5.188019000      2.134806000      5.565430000
C        5.643551000      1.652067000      6.772810000
C        6.510981000      3.828124000      7.336339000
H        7.023092000      4.485687000      8.028980000
C        6.307243000      2.485826000      7.670497000
H        6.660917000      2.099354000      8.618782000
H        5.480682000      0.610399000      7.024814000
C        4.635078000      1.868335000     -1.063777000
H        4.912260000      2.387747000     -0.146131000
C        4.748442000      2.862268000     -2.220581000
C        5.630286000      0.722559000     -1.244373000
H        5.565321000      0.013436000     -0.418493000
H        5.458403000      0.183237000     -2.179254000
H        6.648235000      1.118940000     -1.274432000
H        4.507669000      2.381533000     -3.172401000
H        5.768567000      3.247828000     -2.289466000
H        4.071754000      3.710506000     -2.096461000
C        0.117711000      1.514334000      1.373484000
H        0.682305000      2.033904000      2.143927000
C       -0.575977000      0.323871000      2.029230000
C       -0.910562000      2.500907000      0.814620000
H       -0.423951000      3.375324000      0.376416000
H       -1.523513000      2.032756000      0.039331000
H       -1.575912000      2.844283000      1.611048000
H       -1.218739000     -0.211098000      1.325415000
H       -1.203624000      0.669561000      2.853693000
H        0.148660000     -0.383033000      2.437024000
73
8 GS B
N        2.843147000      2.415172000      1.266880000
N        4.160878000      3.404116000      3.042268000
C        6.423656000     -1.372130000      2.197149000
H        7.126821000     -2.192709000      2.083368000
C        0.984648000      1.167796000      0.187865000
C        2.322197000      1.692630000      3.838807000
C        4.578153000      0.777120000      2.512792000
C        4.161333000     -0.506657000      2.098563000
H        3.112122000     -0.689932000      1.884974000
C        6.869299000     -0.105911000      2.586919000
H        7.925998000      0.064229000      2.777007000
C        4.877497000      4.079410000      3.990705000
C        5.497356000      3.517344000      5.207561000
C        2.337765000      1.579069000      0.192247000
C        5.957639000      0.946558000      2.736605000
H        6.337176000      1.916786000      3.040961000
C        5.061159000     -1.566322000      1.945086000
H        4.699014000     -2.540980000      1.627903000
H        7.012605000      5.063419000      5.285879000
C        0.546572000      0.349442000     -0.864398000
H       -0.489192000      0.025722000     -0.889625000
C        6.609426000      4.181255000      5.771514000
C        3.783783000      4.324571000      2.070558000
C        3.045668000      3.696016000      1.050489000
H        2.697898000      4.188292000      0.147922000
C        1.524244000      2.759871000      4.306553000
H        1.679862000      3.760545000      3.910731000
C        3.222096000      1.223464000     -0.859334000
C        4.954941000      5.446265000      3.598664000
H        5.453236000      6.225844000      4.157498000
C        1.406958000     -0.038132000     -1.888776000
H        1.046572000     -0.671529000     -2.694509000
C        2.079168000      0.431864000      4.413817000
H        2.679238000     -0.420719000      4.114743000
C        0.535467000      2.580587000      5.277305000
H       -0.056762000      3.429060000      5.610122000
C        2.727017000      0.407903000     -1.887055000
H        3.383515000      0.121874000     -2.702589000
C        0.314439000      1.311975000      5.827272000
H       -0.448593000      1.167058000      6.586806000
C        4.266448000      5.602311000      2.394148000
H        4.122854000      6.510547000      1.824766000
B        3.504614000      1.976489000      2.731564000
H        4.167719000      1.830870000      5.455772000
C        1.093627000      0.238362000      5.391351000
H        0.940880000     -0.751538000      5.813610000
C        5.024119000      2.358906000      5.853093000
C        5.634135000      1.888718000      7.018512000
C        7.217012000      3.709836000      6.935237000
H        8.074251000      4.237140000      7.343504000
C        6.731784000      2.559090000      7.567391000
H        7.203794000      2.190591000      8.473263000
H        5.247435000      0.995229000      7.500107000
C        4.662203000      1.738225000     -0.955814000
H        4.936047000      2.168127000      0.008789000
C        4.771248000      2.854045000     -2.020876000
C        5.682477000      0.618546000     -1.245904000
H        5.619976000     -0.173862000     -0.496704000
H        5.530607000      0.175223000     -2.234895000
H        6.696595000      1.029936000     -1.222686000
H        4.534190000      2.465660000     -3.016974000
H        5.789615000      3.255449000     -2.048035000
H        4.086110000      3.682441000     -1.817877000
C       -0.031583000      1.653797000      1.219693000
H        0.517271000      2.128109000      2.031325000
C       -0.854355000      0.506223000      1.838396000
C       -0.959437000      2.724580000      0.600993000
H       -0.386198000      3.568183000      0.203632000
H       -1.553705000      2.307231000     -0.219031000
H       -1.650607000      3.110768000      1.357631000
H       -1.488386000      0.011241000      1.095999000
H       -1.508063000      0.899944000      2.622785000
H       -0.203936000     -0.246853000      2.291088000
73
8 S1 A
N        2.889258000      2.447493000      1.242190000
N        4.258659000      3.376303000      2.977439000
C        6.211130000     -1.469116000      2.022349000
H        6.865879000     -2.318518000      1.865898000
C        1.071543000      1.098499000      0.261521000
C        2.365888000      1.803090000      3.873334000
C        4.492238000      0.749887000      2.449747000
C        3.993366000     -0.513455000      2.086174000
H        2.926852000     -0.654181000      1.958165000
C        6.736674000     -0.224300000      2.354346000
H        7.808485000     -0.096318000      2.454678000
C        4.968395000      4.039332000      3.986918000
C        5.409639000      3.506426000      5.230916000
C        2.389197000      1.626001000      0.191881000
C        5.887624000      0.863946000      2.555647000
H        6.328266000      1.820364000      2.808864000
C        4.830116000     -1.606827000      1.881917000
H        4.405288000     -2.567457000      1.613644000
H        6.237415000      5.398724000      5.927941000
C        0.619728000      0.286990000     -0.777864000
H       -0.387190000     -0.108938000     -0.739674000
C        6.083152000      4.356256000      6.164874000
C        4.048102000      4.272858000      1.960903000
C        3.275496000      3.713569000      0.929171000
H        2.997911000      4.192818000      0.005044000
C        1.611422000      2.906884000      4.308456000
H        1.766630000      3.875671000      3.845512000
C        3.206542000      1.361984000     -0.947384000
C        5.204707000      5.378286000      3.518977000
H        5.746294000      6.135407000      4.061076000
C        1.415955000      0.005829000     -1.878910000
H        1.042294000     -0.623218000     -2.677875000
C        2.126244000      0.587153000      4.525240000
H        2.694131000     -0.291805000      4.248421000
C        0.661992000      2.802298000      5.320261000
H        0.099799000      3.677241000      5.627255000
C        2.691267000      0.551625000     -1.956584000
H        3.308258000      0.324342000     -2.817009000
C        0.438276000      1.574601000      5.943408000
H       -0.298638000      1.486668000      6.733340000
C        4.643910000      5.529343000      2.275343000
H        4.640918000      6.410000000      1.653843000
B        3.495525000      2.011503000      2.704908000
H        4.724783000      1.464701000      4.951610000
C        1.178280000      0.467401000      5.542515000
H        1.021160000     -0.492762000      6.021453000
C        5.229067000      2.145190000      5.615217000
C        5.693284000      1.678537000      6.830374000
C        6.537675000      3.876278000      7.373211000
H        7.040976000      4.546818000      8.058493000
C        6.350595000      2.530769000      7.722621000
H        6.709397000      2.157991000      8.673340000
H        5.543181000      0.638461000      7.092848000
C        4.639386000      1.864408000     -1.099087000
H        4.929009000      2.359395000     -0.174781000
C        4.756969000      2.894281000     -2.238125000
C        5.634668000      0.710704000     -1.314575000
H        5.566975000     -0.021346000     -0.510513000
H        5.460848000      0.198826000     -2.263377000
H        6.654060000      1.102267000     -1.333206000
H        4.514104000      2.442016000     -3.202286000
H        5.778124000      3.277423000     -2.296288000
H        4.085260000      3.741595000     -2.090321000
C        0.088390000      1.501901000      1.349072000
H        0.648749000      1.996780000      2.134865000
C       -0.636123000      0.303975000      1.981367000
C       -0.926182000      2.525167000      0.801680000
H       -0.421885000      3.402678000      0.392263000
H       -1.539229000      2.088736000      0.009262000
H       -1.592690000      2.859130000      1.600450000
H       -1.284239000     -0.206244000      1.265607000
H       -1.262366000      0.645370000      2.807811000
H        0.071897000     -0.423898000      2.379292000
73
8 GS A-D3
N        2.848235000      2.471925000      1.262783000
N        4.179719000      3.434240000      2.997607000
C        6.370297000     -1.327844000      2.074681000
H        7.063888000     -2.155913000      1.941306000
C        1.010755000      1.176142000      0.258193000
C        2.342437000      1.752173000      3.792103000
C        4.561868000      0.826884000      2.440476000
C        4.117146000     -0.447212000      2.041166000
H        3.057164000     -0.613847000      1.855588000
C        6.840114000     -0.065922000      2.442416000
H        7.905716000      0.095633000      2.595854000
C        4.887362000      4.083833000      3.959071000
C        5.471821000      3.476769000      5.163005000
C        2.351453000      1.601267000      0.234109000
C        5.944267000      0.991565000      2.618090000
H        6.333853000      1.965076000      2.909797000
C        5.001719000     -1.513112000      1.865569000
H        4.622921000     -2.486948000      1.560114000
H        6.755247000      5.177342000      5.557989000
C        0.586065000      0.289329000     -0.738589000
H       -0.447880000     -0.049077000     -0.743857000
C        6.433788000      4.196822000      5.898781000
C        3.809542000      4.363803000      2.041902000
C        3.054629000      3.743929000      1.028442000
H        2.698228000      4.229376000      0.123161000
C        1.552622000      2.826219000      4.243183000
H        1.719787000      3.822909000      3.834140000
C        3.246834000      1.193676000     -0.779372000
C        4.975435000      5.453981000      3.591335000
H        5.478146000      6.225709000      4.160614000
C        1.456864000     -0.149347000     -1.730760000
H        1.107743000     -0.839009000     -2.496754000
C        2.099773000      0.499069000      4.372851000
H        2.706365000     -0.355114000      4.080732000
C        0.557058000      2.657009000      5.204529000
H       -0.037953000      3.509825000      5.526645000
C        2.770795000      0.311590000     -1.754549000
H        3.437670000     -0.017679000     -2.547965000
C        0.330026000      1.394304000      5.760416000
H       -0.442132000      1.256759000      6.514847000
C        4.296017000      5.631820000      2.386369000
H        4.160927000      6.550772000      1.829076000
B        3.511769000      2.031804000      2.683879000
H        4.364526000      1.622356000      5.090298000
C        1.109820000      0.316540000      5.343829000
H        0.950970000     -0.670329000      5.775192000
C        5.105747000      2.202130000      5.626635000
C        5.671709000      1.672350000      6.784493000
C        6.999026000      3.665660000      7.054727000
H        7.741986000      4.241791000      7.602184000
C        6.620164000      2.398552000      7.506605000
H        7.061416000      1.982898000      8.409924000
H        5.366884000      0.684295000      7.123294000
C        4.667440000      1.730543000     -0.876209000
H        4.926976000      2.180241000      0.086897000
C        4.747068000      2.822705000     -1.953334000
C        5.703581000      0.634809000     -1.140793000
H        5.651951000     -0.143062000     -0.373957000
H        5.563446000      0.170519000     -2.123812000
H        6.710089000      1.067684000     -1.120872000
H        4.510982000      2.406962000     -2.940445000
H        5.757211000      3.246478000     -1.993991000
H        4.041873000      3.638997000     -1.761468000
C        0.007396000      1.710624000      1.263655000
H        0.557136000      2.292186000      2.006381000
C       -0.723543000      0.592181000      2.012063000
C       -0.984897000      2.655972000      0.571986000
H       -0.464879000      3.478029000      0.066473000
H       -1.579531000      2.121524000     -0.178939000
H       -1.674565000      3.087416000      1.307005000
H       -1.337959000     -0.012888000      1.334828000
H       -1.384390000      1.022592000      2.772786000
H       -0.012973000     -0.066487000      2.520692000
73
8 S1 A-D3
N        2.881803000      2.501136000      1.240655000
N        4.245723000      3.408504000      2.939779000
C        6.160723000     -1.408233000      1.951307000
H        6.809559000     -2.261652000      1.786912000
C        1.096228000      1.118339000      0.305247000
C        2.370347000      1.844728000      3.826692000
C        4.469371000      0.807131000      2.393978000
C        3.957811000     -0.439105000      2.013724000
H        2.887808000     -0.561306000      1.878842000
C        6.695621000     -0.175886000      2.297967000
H        7.769103000     -0.059086000      2.403144000
C        4.949446000      4.044122000      3.953125000
C        5.373709000      3.474514000      5.178415000
C        2.397292000      1.655000000      0.219167000
C        5.858443000      0.913533000      2.507991000
H        6.300511000      1.866774000      2.777949000
C        4.783435000     -1.533761000      1.802016000
H        4.352383000     -2.487917000      1.518138000
H        6.219867000      5.331450000      5.931492000
C        0.660890000      0.265217000     -0.701130000
H       -0.342930000     -0.141912000     -0.651368000
C        6.047650000      4.283503000      6.137330000
C        4.040323000      4.311641000      1.938810000
C        3.262629000      3.757765000      0.911314000
H        2.984586000      4.223627000     -0.020727000
C        1.609600000      2.941884000      4.246116000
H        1.760580000      3.906624000      3.769267000
C        3.230942000      1.354624000     -0.885109000
C        5.196253000      5.385319000      3.512212000
H        5.740756000      6.129861000      4.071307000
C        1.469661000     -0.046613000     -1.780068000
H        1.110081000     -0.710107000     -2.558606000
C        2.150744000      0.634351000      4.482001000
H        2.735905000     -0.236881000      4.208459000
C        0.659964000      2.833207000      5.250527000
H        0.084246000      3.702903000      5.549770000
C        2.738402000      0.504411000     -1.866154000
H        3.370440000      0.249909000     -2.709619000
C        0.450977000      1.609737000      5.878962000
H       -0.289197000      1.518452000      6.666634000
C        4.643297000      5.557280000      2.271754000
H        4.647262000      6.446893000      1.661819000
B        3.484551000      2.064544000      2.660767000
H        4.665706000      1.458248000      4.815743000
C        1.204185000      0.511357000      5.493633000
H        1.056032000     -0.446863000      5.980771000
C        5.169287000      2.109427000      5.510887000
C        5.607754000      1.599150000      6.712650000
C        6.478619000      3.759750000      7.331401000
H        6.985949000      4.399661000      8.043797000
C        6.264127000      2.411405000      7.635154000
H        6.604947000      2.003956000      8.579334000
H        5.436836000      0.553041000      6.939553000
C        4.651309000      1.863346000     -1.014465000
H        4.914837000      2.381155000     -0.091620000
C        4.775524000      2.856966000     -2.169128000
C        5.648963000      0.718488000     -1.177941000
H        5.558927000      0.005391000     -0.358757000
H        5.501240000      0.186355000     -2.120959000
H        6.667753000      1.113338000     -1.176112000
H        4.542839000      2.374178000     -3.122016000
H        5.795636000      3.244070000     -2.228504000
H        4.095741000      3.703358000     -2.050291000
C        0.129166000      1.536371000      1.386110000
H        0.683322000      2.124565000      2.112996000
C       -0.478013000      0.345556000      2.120335000
C       -0.960705000      2.437388000      0.804442000
H       -0.527787000      3.311360000      0.312246000
H       -1.564883000      1.900033000      0.068151000
H       -1.625137000      2.786043000      1.599297000
H       -1.107732000     -0.257749000      1.461200000
H       -1.097575000      0.696416000      2.948649000
H        0.299095000     -0.296482000      2.537744000
73
8 GS B-D3
N        2.833728000      2.479625000      1.263264000
N        4.158315000      3.444206000      3.019181000
C        6.360688000     -1.340889000      2.121601000
H        7.051444000     -2.169933000      1.994763000
C        1.001216000      1.188133000      0.222084000
C        2.312870000      1.742601000      3.793771000
C        4.553456000      0.826916000      2.467107000
C        4.111741000     -0.442569000      2.040050000
H        3.058301000     -0.599464000      1.826337000
C        6.828784000     -0.084611000      2.519119000
H        7.889261000      0.067556000      2.702447000
C        4.876123000      4.096189000      3.978203000
C        5.498475000      3.484544000      5.165342000
C        2.345270000      1.611973000      0.216984000
C        5.933890000      0.979249000      2.684487000
H        6.324124000      1.942721000      2.996348000
C        4.994112000     -1.514128000      1.873920000
H        4.617506000     -2.479495000      1.546019000
H        6.988713000      5.046708000      5.348846000
C        0.587677000      0.304126000     -0.786303000
H       -0.443488000     -0.034967000     -0.806312000
C        6.596749000      4.129298000      5.774984000
C        3.766346000      4.382174000      2.069646000
C        3.018704000      3.762601000      1.049820000
H        2.657228000      4.255847000      0.153718000
C        1.493183000      2.807186000      4.222085000
H        1.644678000      3.799863000      3.804558000
C        3.255613000      1.205218000     -0.788387000
C        4.945028000      5.472805000      3.619357000
H        5.446012000      6.240768000      4.191581000
C        1.471464000     -0.129888000     -1.772260000
H        1.131666000     -0.813576000     -2.545263000
C        2.083845000      0.490081000      4.387709000
H        2.706667000     -0.355380000      4.116274000
C        0.485308000      2.630436000      5.172371000
H       -0.130412000      3.473797000      5.473773000
C        2.788704000      0.330249000     -1.777658000
H        3.461534000      0.004738000     -2.564367000
C        0.274538000      1.368541000      5.742805000
H       -0.504734000      1.225236000      6.485867000
C        4.245806000      5.653816000      2.422505000
H        4.093999000      6.574876000      1.876594000
B        3.497921000      2.030654000      2.699094000
H        4.196193000      1.765087000      5.295545000
C        1.082842000      0.299921000      5.349473000
H        0.936690000     -0.683495000      5.788656000
C        5.039818000      2.280178000      5.731740000
C        5.650206000      1.745787000      6.867893000
C        7.205770000      3.593338000      6.910052000
H        8.052635000      4.106284000      7.356768000
C        6.734816000      2.397142000      7.464982000
H        7.208401000      1.978949000      8.348286000
H        5.275085000      0.816980000      7.287934000
C        4.686874000      1.739745000     -0.860973000
H        4.937995000      2.172664000      0.108324000
C        4.783353000      2.857390000     -1.922642000
C        5.730064000      0.639371000     -1.131725000
H        5.659407000     -0.154104000     -0.386110000
H        5.608050000      0.199252000     -2.126292000
H        6.736170000      1.067021000     -1.080734000
H        4.559055000      2.461194000     -2.918734000
H        5.793196000      3.279950000     -1.942037000
H        4.077710000      3.668836000     -1.721625000
C       -0.018288000      1.712418000      1.227821000
H        0.512019000      2.328474000      1.951167000
C       -0.702726000      0.578381000      2.013412000
C       -1.057875000      2.613785000      0.527275000
H       -0.571783000      3.440084000     -0.001531000
H       -1.646067000      2.046795000     -0.201819000
H       -1.748354000      3.037464000      1.263952000
H       -1.302939000     -0.059438000      1.356257000
H       -1.364980000      0.999773000      2.775757000
H        0.037371000     -0.043262000      2.521966000
73
8 S1 B-D3
N        2.868878000      2.511138000      1.235371000
N        4.258143000      3.412122000      2.943385000
C        6.136265000     -1.439148000      1.927242000
H        6.776184000     -2.297028000      1.757031000
C        1.082025000      1.124527000      0.278391000
C        2.369015000      1.853870000      3.834770000
C        4.461156000      0.797393000      2.385059000
C        3.935595000     -0.448157000      2.005190000
H        2.865649000     -0.560887000      1.878200000
C        6.685397000     -0.207641000      2.271937000
H        7.759581000     -0.100000000      2.368667000
C        4.967082000      4.051559000      3.964585000
C        5.398291000      3.479203000      5.191782000
C        2.386783000      1.666348000      0.200210000
C        5.856062000      0.892546000      2.487121000
H        6.307218000      1.840458000      2.753608000
C        4.752512000     -1.552722000      1.785788000
H        4.312165000     -2.502215000      1.503977000
H        6.228609000      5.343109000      5.960444000
C        0.649674000      0.277968000     -0.741252000
H       -0.351573000     -0.132476000     -0.698934000
C        6.066059000      4.293981000      6.160262000
C        4.033927000      4.326341000      1.947356000
C        3.242625000      3.779334000      0.920681000
H        2.964322000      4.253969000     -0.005087000
C        1.595577000      2.954382000      4.238228000
H        1.737127000      3.911690000      3.747105000
C        3.229776000      1.370009000     -0.905844000
C        5.199115000      5.400621000      3.525123000
H        5.741604000      6.146478000      4.081768000
C        1.463652000     -0.022300000     -1.824950000
H        1.106255000     -0.676379000     -2.611272000
C        2.155672000      0.649282000      4.511337000
H        2.743255000     -0.222390000      4.252556000
C        0.644325000      2.855057000      5.247817000
H        0.062277000      3.724556000      5.532084000
C        2.738075000      0.528731000     -1.900636000
H        3.371462000      0.278500000     -2.742530000
C        0.443261000      1.636550000      5.898090000
H       -0.296982000      1.551976000      6.685159000
C        4.631756000      5.576078000      2.285710000
H        4.622660000      6.469205000      1.682609000
B        3.483930000      2.062980000      2.662727000
H        4.712672000      1.449660000      4.834313000
C        1.207696000      0.534790000      5.528401000
H        1.066995000     -0.416809000      6.028775000
C        5.206771000      2.106113000      5.526383000
C        5.650402000      1.596382000      6.731032000
C        6.501708000      3.770438000      7.357218000
H        7.000974000      4.413611000      8.071190000
C        6.299930000      2.414960000      7.659815000
H        6.642413000      2.009400000      8.603000000
H        5.489645000      0.549072000      6.955491000
C        4.664272000      1.869703000     -1.016738000
H        4.928016000      2.363895000     -0.084170000
C        4.811938000      2.894275000     -2.154358000
C        5.659648000      0.712193000     -1.195502000
H        5.542063000     -0.025589000     -0.404439000
H        5.529956000      0.214107000     -2.158621000
H        6.681371000      1.095313000     -1.154584000
H        4.583751000      2.436839000     -3.119838000
H        5.836114000      3.271656000     -2.193767000
H        4.140311000      3.743823000     -2.020325000
C        0.107738000      1.518693000      1.373223000
H        0.644122000      2.134185000      2.086530000
C       -0.439757000      0.301418000      2.131420000
C       -1.035298000      2.377394000      0.804079000
H       -0.645984000      3.263065000      0.298102000
H       -1.634838000      1.814075000      0.084962000
H       -1.694786000      2.706447000      1.610687000
H       -1.051847000     -0.332030000      1.485452000
H       -1.058620000      0.630783000      2.968177000
H        0.370940000     -0.302687000      2.538329000
67
9 GS GP
  N        3.13423        2.55717        1.10840
  N        4.38014        3.35588        2.99556
  C        6.18601       -1.47925        1.80523
  H        6.82456       -2.33606        1.58795
  C        1.52450        0.84325        0.44715
  H        1.27852        0.68836        1.49432
  C        2.27694        1.86687        3.57712
  C        4.52586        0.75153        2.38528
  C        4.06160       -0.56862        2.52414
  H        3.04030       -0.74660        2.86151
  C        6.66997       -0.17952        1.64541
  H        7.69132       -0.01628        1.29855
  C        5.06807        3.91408        4.02579
  C        5.27386        3.30315        5.36277
  C        2.48714        1.80275        0.09877
  C        5.84793        0.91170        1.93059
  H        6.24808        1.91771        1.79146
  C        4.87547       -1.66937        2.24413
  H        4.48243       -2.67941        2.36853
  C        7.53881        2.48577        4.71133
  H        7.40536        2.90507        3.71599
  C        0.87036        0.11819       -0.54672
  H        0.11925       -0.61785       -0.26070
  C        6.48351        2.63303        5.66209
  C        4.35975        4.27726        1.95133
  C        3.63116        3.76383        0.87322
  H        3.46476        4.28201       -0.06994
  C        1.08389        2.58292        3.36410
  H        0.99943        3.24294        2.49812
  C        2.80548        1.99092       -1.25775
  H        3.60302        2.67617       -1.54224
  C        5.50742        5.20362        3.62501
  H        6.08407        5.87507        4.25252
  C        1.16452        0.32973       -1.89456
  H        0.65061       -0.24150       -2.66695
  C        2.32597        1.04227        4.71595
  H        3.23765        0.48533        4.93403
  C       -0.01156        2.46588        4.22204
  H       -0.92374        3.02912        4.01932
  C        2.13999        1.26639       -2.24327
  H        2.40317        1.41976       -3.28984
  C        8.70452        1.83783        5.03485
  H        9.49571        1.74171        4.29133
  C        0.05946        1.62544        5.33471
  H       -0.79468        1.52562        6.00513
  C        5.05977        5.43805        2.32451
  H        5.21219        6.32539        1.71980
  C        8.89196        1.28424        6.33103
  H        9.82169        0.76714        6.56814
  B        3.56630        2.03993        2.61024
  C        3.09061        4.22677        6.13474
  H        2.91524        4.64840        5.14671
  C        1.23692        0.91871        5.58199
  H        1.31015        0.26810        6.45418
  C        4.29172        3.48922        6.36515
  C        4.50622        2.93760        7.68558
  C        6.68450        2.08271        6.98622
  C        2.16365        4.40423        7.13058
  H        1.25461        4.97022        6.92876
  C        7.90683        1.40437        7.27687
  H        8.04193        0.98802        8.27626
  C        2.37082        3.84983        8.42320
  H        1.62065        3.99708        9.20015
  C        5.68772        2.23960        7.95410
  H        5.84390        1.82163        8.95081
  C        3.51033        3.13548        8.68962
  H        3.68180        2.70971        9.67939
67
9 S1 GP
N        3.154036000      2.535080000      1.072483000
N        4.433071000      3.248646000      2.974560000
C        6.263096000     -1.527613000      1.901297000
H        6.928962000     -2.372787000      1.725103000
C        1.711192000      0.702258000      0.375028000
H        2.018197000      0.136087000      1.248272000
C        2.216557000      1.754671000      3.470699000
C        4.525300000      0.679678000      2.368083000
C        4.108392000     -0.648889000      2.568178000
H        3.094492000     -0.849051000      2.916707000
C        6.704096000     -0.221216000      1.682807000
H        7.720697000     -0.040165000      1.330719000
C        5.381956000      3.567982000      3.928812000
C        5.430524000      3.155869000      5.307611000
C        2.245985000      1.990470000      0.162279000
C        5.846957000      0.855692000      1.914629000
H        6.225070000      1.862722000      1.729330000
C        4.957492000     -1.736181000      2.344763000
H        4.594732000     -2.750219000      2.518511000
C        7.824022000      2.470568000      5.037058000
H        7.715585000      2.530493000      3.956579000
C        0.815585000      0.150172000     -0.531997000
H        0.423265000     -0.849902000     -0.348558000
C        6.703414000      2.736135000      5.852600000
C        4.696032000      4.015913000      1.852361000
C        3.918561000      3.611170000      0.763121000
H        3.972082000      4.028651000     -0.236299000
C        1.004172000      2.416489000      3.198277000
H        0.938921000      3.088474000      2.341173000
C        1.826044000      2.708864000     -0.982584000
H        2.173128000      3.726426000     -1.151051000
C        6.246463000      4.566142000      3.367783000
H        7.045641000      5.052335000      3.917757000
C        0.418498000      0.859901000     -1.669738000
H       -0.285061000      0.422562000     -2.377059000
C        2.231127000      0.910751000      4.597270000
H        3.153382000      0.395241000      4.866576000
C       -0.134040000      2.232237000      3.986002000
H       -1.058562000      2.754309000      3.734862000
C        0.928956000      2.143838000     -1.881607000
H        0.614053000      2.719471000     -2.752167000
C        9.053861000      2.100964000      5.581703000
H        9.900236000      1.915582000      4.921232000
C       -0.093296000      1.371931000      5.084688000
H       -0.982246000      1.216351000      5.697016000
C        5.794960000      4.880910000      2.098473000
H        6.186561000      5.634132000      1.423800000
C        9.193478000      1.935229000      6.965924000
H       10.153204000      1.640187000      7.389523000
B        3.536457000      1.976937000      2.558493000
C        3.068814000      3.859196000      5.773392000
H        2.945639000      4.146835000      4.732960000
C        1.099151000      0.715424000      5.391187000
H        1.149498000      0.048755000      6.253012000
C        4.292649000      3.299372000      6.191281000
C        4.445183000      2.998971000      7.592923000
C        6.833107000      2.494093000      7.266896000
C        2.012389000      4.053666000      6.659590000
H        1.078991000      4.477235000      6.292305000
C        8.092601000      2.111036000      7.792431000
H        8.178729000      1.945600000      8.867129000
C        2.141256000      3.697514000      8.008971000
H        1.307779000      3.838126000      8.696538000
C        5.701409000      2.608729000      8.094974000
H        5.803942000      2.405875000      9.162469000
C        3.343807000      3.182678000      8.467182000
H        3.472497000      2.934904000      9.521703000
67
9 GS A
N        3.134233000      2.557166000      1.108404000
N        4.380143000      3.355881000      2.995559000
C        6.186014000     -1.479249000      1.805225000
H        6.824556000     -2.336062000      1.587955000
C        1.524496000      0.843247000      0.447149000
H        1.278525000      0.688363000      1.494324000
C        2.276937000      1.866874000      3.577124000
C        4.525860000      0.751529000      2.385282000
C        4.061599000     -0.568623000      2.524136000
H        3.040301000     -0.746596000      2.861512000
C        6.669969000     -0.179515000      1.645412000
H        7.691317000     -0.016277000      1.298554000
C        5.068065000      3.914082000      4.025793000
C        5.273858000      3.303154000      5.362770000
C        2.487141000      1.802748000      0.098775000
C        5.847926000      0.911699000      1.930588000
H        6.248081000      1.917711000      1.791462000
C        4.875471000     -1.669375000      2.244132000
H        4.482431000     -2.679415000      2.368533000
C        7.538814000      2.485769000      4.711326000
H        7.405363000      2.905065000      3.715993000
C        0.870359000      0.118187000     -0.546719000
H        0.119252000     -0.617849000     -0.260705000
C        6.483511000      2.633032000      5.662093000
C        4.359750000      4.277263000      1.951328000
C        3.631157000      3.763834000      0.873221000
H        3.464762000      4.282007000     -0.069944000
C        1.083886000      2.582915000      3.364104000
H        0.999434000      3.242942000      2.498117000
C        2.805483000      1.990919000     -1.257749000
H        3.603022000      2.676169000     -1.542236000
C        5.507417000      5.203623000      3.625013000
H        6.084070000      5.875075000      4.252521000
C        1.164519000      0.329727000     -1.894562000
H        0.650610000     -0.241504000     -2.666952000
C        2.325972000      1.042275000      4.715954000
H        3.237651000      0.485329000      4.934029000
C       -0.011559000      2.465879000      4.222038000
H       -0.923735000      3.029117000      4.019317000
C        2.139987000      1.266389000     -2.243269000
H        2.403170000      1.419760000     -3.289836000
C        8.704523000      1.837831000      5.034848000
H        9.495713000      1.741711000      4.291332000
C        0.059456000      1.625444000      5.334708000
H       -0.794683000      1.525622000      6.005132000
C        5.059773000      5.438046000      2.324506000
H        5.212187000      6.325388000      1.719801000
C        8.891960000      1.284240000      6.331028000
H        9.821687000      0.767145000      6.568137000
B        3.566298000      2.039934000      2.610243000
C        3.090611000      4.226766000      6.134742000
H        2.915240000      4.648401000      5.146710000
C        1.236924000      0.918713000      5.581986000
H        1.310154000      0.268103000      6.454183000
C        4.291721000      3.489218000      6.365145000
C        4.506224000      2.937602000      7.685583000
C        6.684500000      2.082709000      6.986218000
C        2.163650000      4.404229000      7.130576000
H        1.254605000      4.970223000      6.928762000
C        7.906832000      1.404368000      7.276869000
H        8.041926000      0.988019000      8.276261000
C        2.370823000      3.849826000      8.423202000
H        1.620652000      3.997082000      9.200149000
C        5.687717000      2.239599000      7.954103000
H        5.843902000      1.821628000      8.950808000
C        3.510326000      3.135481000      8.689620000
H        3.681802000      2.709705000      9.679388000
67
9 S1 A
N        3.139770000      2.574537000      1.100933000
N        4.379483000      3.335532000      2.980115000
C        6.404835000     -1.325777000      1.945188000
H        7.102911000     -2.137131000      1.766481000
C        1.751787000      0.683068000      0.493833000
H        1.998744000      0.203901000      1.429103000
C        2.249672000      1.819113000      3.504471000
C        4.577012000      0.790516000      2.398783000
C        4.224178000     -0.546126000      2.607680000
H        3.223583000     -0.792875000      2.946919000
C        6.783831000     -0.008093000      1.720281000
H        7.782545000      0.216526000      1.359098000
C        5.321857000      3.678765000      3.921242000
C        5.388856000      3.188213000      5.284753000
C        2.290868000      1.944439000      0.197951000
C        5.882630000      1.023561000      1.946384000
H        6.205282000      2.041326000      1.748014000
C        5.117294000     -1.590107000      2.390476000
H        4.800408000     -2.614052000      2.561556000
C        7.724796000      2.433968000      4.939307000
H        7.625143000      2.650525000      3.884423000
C        0.910543000      0.045368000     -0.399899000
H        0.513620000     -0.931349000     -0.145274000
C        6.616791000      2.653182000      5.780909000
C        4.589546000      4.128872000      1.883155000
C        3.814503000      3.692160000      0.791751000
H        3.807420000      4.149243000     -0.182882000
C        1.053293000      2.501270000      3.253039000
H        0.986431000      3.158582000      2.392144000
C        1.938983000      2.544526000     -1.026123000
H        2.307325000      3.526971000     -1.286924000
C        6.102341000      4.724302000      3.403647000
H        6.879515000      5.242152000      3.948577000
C        0.574121000      0.641052000     -1.611061000
H       -0.085073000      0.138428000     -2.309315000
C        2.270258000      0.987773000      4.628843000
H        3.179408000      0.448582000      4.874948000
C       -0.062321000      2.356102000      4.066756000
H       -0.975242000      2.894488000      3.831945000
C        1.094921000      1.895654000     -1.909084000
H        0.838093000      2.382897000     -2.843576000
C        8.912233000      1.929457000      5.432622000
H        9.747697000      1.770402000      4.760928000
C       -0.015128000      1.512223000      5.169466000
H       -0.888131000      1.386731000      5.802142000
C        5.627492000      5.036372000      2.130687000
H        5.989460000      5.800513000      1.460475000
C        9.032906000      1.600018000      6.788994000
H        9.968108000      1.204502000      7.169054000
B        3.550661000      2.049755000      2.568922000
C        3.090095000      3.958955000      5.788515000
H        3.000701000      4.329365000      4.776695000
C        1.160233000      0.828967000      5.449246000
H        1.212624000      0.167951000      6.308752000
C        4.281292000      3.318891000      6.176640000
C        4.401189000      2.883751000      7.534763000
C        6.726833000      2.263468000      7.154963000
C        2.039907000      4.115703000      6.670928000
H        1.130361000      4.600356000      6.338127000
C        7.955086000      1.751934000      7.631682000
H        8.033190000      1.473481000      8.677462000
C        2.139938000      3.640805000      7.984605000
H        1.305873000      3.756689000      8.667270000
C        5.614948000      2.369033000      7.995763000
H        5.701694000      2.057557000      9.032515000
C        3.301478000      3.039479000      8.410025000
H        3.396828000      2.688545000      9.432374000
67
9 GS B
N        3.119796000      2.554581000      1.116303000
N        4.356018000      3.352894000      3.009837000
C        6.180487000     -1.462305000      1.713868000
H        6.813992000     -2.306971000      1.467200000
C        1.534397000      0.843491000      0.386370000
H        1.220487000      0.708485000      1.410487000
C        2.277052000      1.843174000      3.585942000
C        4.524148000      0.747156000      2.366228000
C        4.083696000     -0.575304000      2.523737000
H        3.085080000     -0.766207000      2.896326000
C        6.641027000     -0.158932000      1.534866000
H        7.638068000      0.016042000      1.146264000
C        5.007536000      3.928048000      4.048932000
C        5.236093000      3.313625000      5.384846000
C        2.521942000      1.785209000      0.081100000
C        5.820908000      0.919412000      1.856068000
H        6.203573000      1.921675000      1.699048000
C        4.894959000     -1.665666000      2.208969000
H        4.520120000     -2.673741000      2.348063000
C        7.441604000      2.400757000      4.668860000
H        7.296184000      2.808739000      3.678697000
C        0.945303000      0.097882000     -0.629239000
H        0.176397000     -0.623253000     -0.380310000
C        6.422594000      2.598685000      5.651057000
C        4.296249000      4.285375000      1.983946000
C        3.580577000      3.767393000      0.897498000
H        3.409175000      4.290878000     -0.033783000
C        1.079150000      2.544088000      3.375528000
H        0.980545000      3.189400000      2.508946000
C        2.927809000      1.945155000     -1.250168000
H        3.730591000      2.628422000     -1.495301000
C        5.385723000      5.236884000      3.674238000
H        5.924848000      5.924249000      4.307938000
C        1.331371000      0.275713000     -1.955652000
H        0.869782000     -0.308668000     -2.742046000
C        2.340059000      1.039443000      4.734102000
H        3.250465000      0.495928000      4.956399000
C       -0.005552000      2.432852000      4.242659000
H       -0.917226000      2.984446000      4.040871000
C        2.328199000      1.200747000     -2.259707000
H        2.655658000      1.333543000     -3.283577000
C        8.586774000      1.715253000      4.961802000
H        9.344805000      1.581486000      4.199734000
C        0.080618000      1.612095000      5.364858000
H       -0.760276000      1.519309000      6.042783000
C        4.935515000      5.467668000      2.374072000
H        5.047859000      6.364128000      1.784381000
C        8.796775000      1.168827000      6.258605000
H        9.709737000      0.624910000      6.469821000
B        3.559105000      2.027174000      2.611376000
C        3.110095000      4.313479000      6.215592000
H        2.907640000      4.718822000      5.234105000
C        1.263016000      0.920001000      5.610463000
H        1.349756000      0.288092000      6.487306000
C        4.299267000      3.545208000      6.415094000
C        4.539236000      3.006780000      7.731100000
C        6.648363000      2.059321000      6.970626000
C        2.231050000      4.535910000      7.236564000
H        1.336622000      5.120901000      7.059665000
C        7.854032000      1.338204000      7.231846000
H        8.007589000      0.933470000      8.225686000
C        2.469345000      3.998810000      8.532125000
H        1.757489000      4.183639000      9.327577000
C        5.698750000      2.269753000      7.970514000
H        5.874746000      1.865412000      8.961581000
C        3.588342000      3.253676000      8.768592000
H        3.779759000      2.840627000      9.752487000
67
9 S1 B
N        3.225293000      2.512353000      1.059008000
N        4.413894000      3.366007000      2.957364000
C        6.678723000     -1.217936000      1.611956000
H        7.394964000     -1.991115000      1.356708000
C        2.067801000      0.471018000      0.407929000
H        2.170787000      0.091274000      1.412365000
C        2.460032000      1.717362000      3.522427000
C        4.787766000      0.801728000      2.262872000
C        4.629533000     -0.523551000      2.690061000
H        3.753314000     -0.801875000      3.262928000
C        6.856829000      0.088823000      1.156617000
H        7.711572000      0.338027000      0.536910000
C        4.836457000      4.019743000      4.106154000
C        5.052500000      3.404032000      5.418521000
C        2.584244000      1.742347000      0.085991000
C        5.924893000      1.071205000      1.479009000
H        6.077497000      2.073041000      1.092128000
C        5.557577000     -1.519391000      2.378989000
H        5.392592000     -2.535339000      2.722171000
C        6.889058000      1.965361000      4.583914000
H        6.790555000      2.422512000      3.612317000
C        1.416957000     -0.296212000     -0.547256000
H        1.027683000     -1.268016000     -0.266569000
C        6.036396000      2.388478000      5.626156000
C        4.275906000      4.320710000      1.973594000
C        3.614483000      3.791003000      0.839545000
H        3.404083000      4.336830000     -0.061513000
C        1.176406000      2.224078000      3.259362000
H        0.992691000      2.749269000      2.330160000
C        2.421949000      2.204129000     -1.240161000
H        2.817304000      3.162000000     -1.542562000
C        5.020285000      5.373416000      3.800846000
H        5.393132000      6.119653000      4.487295000
C        1.256438000      0.170568000     -1.853245000
H        0.746996000     -0.430876000     -2.596129000
C        2.625335000      1.049480000      4.746278000
H        3.595627000      0.640538000      5.003273000
C        0.120134000      2.068145000      4.155330000
H       -0.856768000      2.469877000      3.909080000
C        1.767017000      1.425312000     -2.184422000
H        1.659805000      1.805931000     -3.193739000
C        7.837661000      0.975963000      4.785259000
H        8.457925000      0.657401000      3.957972000
C        0.315019000      1.393713000      5.359215000
H       -0.506755000      1.261928000      6.054480000
C        4.694280000      5.570435000      2.447778000
H        4.719088000      6.493814000      1.892647000
C        7.985340000      0.379627000      6.047823000
H        8.723190000     -0.399179000      6.194682000
B        3.706978000      2.005820000      2.514442000
C        3.252370000      4.808612000      6.407019000
H        3.017252000      5.179715000      5.421147000
C        1.577686000      0.884717000      5.651903000
H        1.745418000      0.353146000      6.582850000
C        4.295320000      3.863338000      6.544947000
C        4.537636000      3.315739000      7.853249000
C        6.226656000      1.813612000      6.930627000
C        2.526561000      5.246586000      7.501963000
H        1.729859000      5.965985000      7.362515000
C        7.199850000      0.797481000      7.104475000
H        7.324586000      0.356323000      8.086738000
C        2.802956000      4.747440000      8.785919000
H        2.231575000      5.096484000      9.637184000
C        5.483299000      2.294484000      8.015467000
H        5.643871000      1.870612000      9.001006000
C        3.784755000      3.791883000      8.956247000
H        3.985300000      3.383309000      9.940021000
67
9 GS A-D3
N        3.176643000      2.590037000      1.142466000
N        4.384803000      3.454611000      2.980347000
C        6.598332000     -1.122572000      1.800562000
H        7.324369000     -1.902132000      1.595289000
C        1.875475000      0.631839000      0.582779000
H        1.794156000      0.407653000      1.637423000
C        2.451623000      1.872742000      3.628474000
C        4.721843000      0.905988000      2.356994000
C        4.519849000     -0.405776000      2.783597000
H        3.620083000     -0.657548000      3.334554000
C        6.811164000      0.172654000      1.342224000
H        7.705322000      0.409230000      0.774584000
C        4.973479000      4.047066000      4.030864000
C        5.145319000      3.378419000      5.334737000
C        2.577186000      1.764303000      0.171057000
C        5.882216000      1.163293000      1.619458000
H        6.070711000      2.170927000      1.257797000
C        5.446154000     -1.409239000      2.518591000
H        5.264024000     -2.418977000      2.872211000
C        7.141699000      2.156042000      4.529634000
H        7.087366000      2.684299000      3.586648000
C        1.275873000     -0.193583000     -0.355203000
H        0.729958000     -1.067820000     -0.019665000
C        6.174264000      2.445659000      5.532499000
C        4.268031000      4.381802000      1.969389000
C        3.555374000      3.823533000      0.903744000
H        3.322999000      4.337642000     -0.020033000
C        1.176201000      2.394110000      3.395346000
H        0.963717000      2.886993000      2.451065000
C        2.696198000      2.036854000     -1.193112000
H        3.286459000      2.876387000     -1.539040000
C        5.275645000      5.377797000      3.681014000
H        5.762856000      6.089361000      4.331297000
C        1.370021000      0.092930000     -1.710370000
H        0.900570000     -0.555259000     -2.441269000
C        2.668933000      1.257169000      4.864612000
H        3.653049000      0.866325000      5.101045000
C        0.162588000      2.299167000      4.340457000
H       -0.817216000      2.713731000      4.126672000
C        2.086910000      1.209739000     -2.122593000
H        2.189787000      1.432546000     -3.178549000
C        8.111110000      1.223310000      4.737774000
H        8.828708000      1.008329000      3.954469000
C        0.405468000      1.680954000      5.560152000
H       -0.379149000      1.612803000      6.306281000
C        4.827179000      5.594835000      2.380730000
H        4.888478000      6.505384000      1.803857000
C        8.186847000      0.519937000      5.967621000
H        8.964005000     -0.222088000      6.112400000
B        3.670839000      2.105209000      2.602640000
C        3.145507000      4.567104000      6.189037000
H        3.032781000      5.070605000      5.236820000
C        1.665891000      1.160823000      5.819634000
H        1.875898000      0.694343000      6.776184000
C        4.226350000      3.655638000      6.360519000
C        4.336325000      2.965904000      7.613449000
C        6.263592000      1.746577000      6.783160000
C        2.253766000      4.794197000      7.192279000
H        1.432942000      5.485300000      7.037584000
C        7.292745000      0.778181000      6.961387000
H        7.346970000      0.249964000      7.907673000
C        2.376447000      4.125935000      8.437477000
H        1.655359000      4.321092000      9.223248000
C        5.345196000      2.024490000      7.790318000
H        5.414715000      1.491610000      8.734081000
C        3.387348000      3.237115000      8.639497000
H        3.484149000      2.711903000      9.584101000
67
9 S1 A-D3
N        3.289889000      2.528392000      1.070161000
N        4.433768000      3.412078000      2.950260000
C        6.737278000     -1.151354000      1.672304000
H        7.469370000     -1.920266000      1.450119000
C        2.198262000      0.466149000      0.465323000
H        2.260815000      0.142172000      1.494161000
C        2.541454000      1.759416000      3.524368000
C        4.842521000      0.851711000      2.271282000
C        4.693659000     -0.453997000      2.737325000
H        3.827140000     -0.714004000      3.335645000
C        6.898698000      0.137752000      1.174693000
H        7.757678000      0.377477000      0.556310000
C        4.710422000      4.055108000      4.133825000
C        4.946226000      3.415216000      5.394452000
C        2.711540000      1.723973000      0.105770000
C        5.959828000      1.114210000      1.470112000
H        6.100506000      2.115938000      1.071655000
C        5.627746000     -1.443956000      2.451904000
H        5.485614000     -2.448045000      2.838011000
C        6.734445000      1.962781000      4.481648000
H        6.691035000      2.503836000      3.548046000
C        1.602410000     -0.347574000     -0.478371000
H        1.209939000     -1.311176000     -0.172499000
C        5.885100000      2.342811000      5.529807000
C        4.212601000      4.372163000      1.994665000
C        3.593066000      3.827185000      0.867551000
H        3.310327000      4.374790000     -0.017635000
C        1.253094000      2.225350000      3.251161000
H        1.047348000      2.684693000      2.289118000
C        2.611125000      2.123324000     -1.239571000
H        3.025851000      3.068069000     -1.566456000
C        4.735990000      5.446734000      3.875483000
H        4.991356000      6.196487000      4.610345000
C        1.498167000      0.057573000     -1.806691000
H        1.029990000     -0.584306000     -2.543546000
C        2.749818000      1.176201000      4.778013000
H        3.734849000      0.803767000      5.037223000
C        0.224043000      2.120784000      4.178743000
H       -0.765375000      2.493917000      3.934447000
C        2.010504000      1.297177000     -2.173540000
H        1.950179000      1.623949000     -3.205959000
C        7.623675000      0.912895000      4.620495000
H        8.242016000      0.625953000      3.779342000
C        0.461751000      1.547431000      5.421842000
H       -0.336260000      1.471685000      6.152736000
C        4.464389000      5.651383000      2.534432000
H        4.421267000      6.592366000      2.007569000
C        7.714709000      0.217095000      5.829416000
H        8.404300000     -0.612608000      5.928396000
B        3.771915000      2.043428000      2.514975000
C        3.190206000      4.807613000      6.475757000
H        2.908322000      5.204477000      5.510188000
C        1.732330000      1.073662000      5.718203000
H        1.935498000      0.629063000      6.686909000
C        4.220849000      3.855811000      6.550759000
C        4.461365000      3.234768000      7.816859000
C        6.040249000      1.686001000      6.790434000
C        2.509181000      5.222931000      7.605008000
H        1.724570000      5.964210000      7.513154000
C        6.946140000      0.607909000      6.902174000
H        7.036223000      0.103248000      7.857780000
C        2.803939000      4.670384000      8.855360000
H        2.265239000      4.998195000      9.736241000
C        5.343378000      2.153956000      7.905813000
H        5.491258000      1.669413000      8.865286000
C        3.752540000      3.678621000      8.954486000
H        3.960478000      3.209526000      9.909741000
67
9 GS B-D3
N        3.170931000      2.585765000      1.129105000
N        4.388108000      3.457546000      2.978736000
C        6.632481000     -1.121353000      1.800284000
H        7.364256000     -1.894773000      1.596464000
C        1.882654000      0.606347000      0.565644000
H        1.823005000      0.366036000      1.616336000
C        2.452627000      1.868286000      3.634470000
C        4.734342000      0.901569000      2.357825000
C        4.552861000     -0.411296000      2.804876000
H        3.665447000     -0.667789000      3.370328000
C        6.824352000      0.174198000      1.319812000
H        7.707537000      0.413174000      0.737582000
C        4.984166000      4.055004000      4.029061000
C        5.154365000      3.389079000      5.340546000
C        2.563918000      1.757786000      0.154239000
C        5.885869000      1.161218000      1.598804000
H        6.059692000      2.164852000      1.223099000
C        5.490515000     -1.410917000      2.540992000
H        5.325165000     -2.416620000      2.912075000
C        7.142298000      2.138807000      4.529097000
H        7.084492000      2.653308000      3.580689000
C        1.274703000     -0.219831000     -0.372989000
H        0.747642000     -1.104562000     -0.037022000
C        6.182074000      2.448824000      5.539355000
C        4.267866000      4.385942000      1.958294000
C        3.549346000      3.827098000      0.894504000
H        3.316656000      4.346143000     -0.024799000
C        1.172801000      2.389550000      3.397751000
H        0.958257000      2.870183000      2.449199000
C        2.652779000      2.045647000     -1.214865000
H        3.222126000      2.896488000     -1.564395000
C        5.291610000      5.387483000      3.670086000
H        5.782475000      6.099531000      4.315413000
C        1.338527000      0.083182000     -1.730977000
H        0.863766000     -0.562667000     -2.459546000
C        2.670968000      1.265396000      4.881846000
H        3.654234000      0.880578000      5.123538000
C        0.157707000      2.307589000      4.349142000
H       -0.821256000      2.720844000      4.132361000
C        2.034594000      1.218248000     -2.144924000
H        2.113030000      1.454846000     -3.199358000
C        8.104897000      1.193189000      4.736550000
H        8.808855000      0.959505000      3.947465000
C        0.403176000      1.704035000      5.580651000
H       -0.378344000      1.648683000      6.329979000
C        4.837036000      5.601744000      2.366142000
H        4.900456000      6.509147000      1.786222000
C        8.186747000      0.500069000      5.976734000
H        8.957237000     -0.247923000      6.120714000
B        3.673898000      2.097497000      2.604285000
C        3.130829000      4.565302000      6.187063000
H        3.010827000      5.061450000      5.233585000
C        1.667785000      1.183636000      5.843881000
H        1.880590000      0.733537000      6.806713000
C        4.228001000      3.667035000      6.366086000
C        4.339867000      2.980459000      7.628082000
C        6.274247000      1.754538000      6.799994000
C        2.226333000      4.782146000      7.186420000
H        1.394597000      5.457049000      7.023523000
C        7.301855000      0.777916000      6.979188000
H        7.360563000      0.258173000      7.929050000
C        2.353433000      4.120945000      8.439763000
H        1.624494000      4.307640000      9.219224000
C        5.356356000      2.042318000      7.810444000
H        5.427151000      1.515192000      8.756386000
C        3.380203000      3.246831000      8.651819000
H        3.478239000      2.727641000      9.598770000
67
9 S1 B-D3
N        3.282153000      2.525089000      1.060099000
N        4.453966000      3.427766000      2.931624000
C        6.768949000     -1.148536000      1.713093000
H        7.506337000     -1.914057000      1.501805000
C        2.172243000      0.450277000      0.485280000
H        2.250186000      0.130522000      1.512363000
C        2.549380000      1.791991000      3.548183000
C        4.851474000      0.856358000      2.288361000
C        4.712045000     -0.449487000      2.770146000
H        3.848520000     -0.711281000      3.368765000
C        6.920700000      0.139405000      1.197390000
H        7.777859000      0.378207000      0.577558000
C        4.768065000      4.083937000      4.106843000
C        4.979660000      3.427920000      5.379180000
C        2.684080000      1.711242000      0.109282000
C        5.971986000      1.115559000      1.481943000
H        6.106937000      2.111818000      1.072892000
C        5.656774000     -1.439537000      2.497330000
H        5.521188000     -2.438948000      2.895609000
C        6.809747000      2.010509000      4.479007000
H        6.786448000      2.569140000      3.557518000
C        1.559464000     -0.374159000     -0.444574000
H        1.173004000     -1.334663000     -0.123905000
C        5.929606000      2.365215000      5.519061000
C        4.245471000      4.382698000      1.956831000
C        3.609705000      3.827800000      0.836046000
H        3.332068000      4.366761000     -0.054019000
C        1.263837000      2.288021000      3.289636000
H        1.056800000      2.746475000      2.329298000
C        2.557608000      2.097296000     -1.244750000
H        2.961839000      3.039234000     -1.588215000
C        4.830518000      5.466655000      3.830401000
H        5.107696000      6.220112000      4.551933000
C        1.432094000      0.018982000     -1.779941000
H        0.952248000     -0.629122000     -2.502609000
C        2.757761000      1.207497000      4.806534000
H        3.734431000      0.814048000      5.057144000
C        0.241915000      2.215123000      4.234632000
H       -0.739979000      2.612266000      4.001952000
C        1.939305000      1.260155000     -2.165002000
H        1.860753000      1.579530000     -3.197844000
C        7.698660000      0.955870000      4.615852000
H        8.335924000      0.687673000      3.784544000
C        0.481945000      1.641322000      5.482629000
H       -0.306655000      1.590650000      6.224561000
C        4.538422000      5.662112000      2.479378000
H        4.505891000      6.598573000      1.945390000
C        7.761152000      0.228741000      5.813005000
H        8.449730000     -0.600754000      5.908219000
B        3.775468000      2.053952000      2.518487000
C        3.170872000      4.781179000      6.436851000
H        2.932768000      5.216898000      5.478641000
C        1.748132000      1.135124000      5.764360000
H        1.953748000      0.692592000      6.732501000
C        4.206739000      3.827189000      6.521136000
C        4.405009000      3.166747000      7.781955000
C        6.048186000      1.667949000      6.768755000
C        2.434647000      5.147407000      7.552046000
H        1.648714000      5.884802000      7.454118000
C        6.958681000      0.588056000      6.877539000
H        7.022435000      0.054546000      7.817967000
C        2.680977000      4.550681000      8.797917000
H        2.100994000      4.842041000      9.664013000
C        5.300175000      2.092648000      7.872783000
H        5.414727000      1.578907000      8.820029000
C        3.640339000      3.565017000      8.905862000
H        3.812588000      3.068983000      9.853262000
85
10 GS GP
  N        2.86805        2.33977        1.23852
  N        4.00782        3.36258        3.10695
  C        6.01259       -1.63426        2.68081
  H        6.65036       -2.51864        2.67579
  C        1.21116        1.04918       -0.08553
  C        2.04403        1.74628        3.73497
  C        4.34605        0.66871        2.71597
  C        5.70754        0.73805        3.05057
  H        6.14469        1.69340        3.33275
  C        4.66697       -1.73167        2.31947
  H        4.24781       -2.69461        2.02517
  C        4.62461        4.05998        4.10715
  C        5.27293        3.49560        5.32015
  C        2.54047        1.47704        0.12284
  C        3.85293       -0.59803        2.34004
  H        2.80411       -0.70650        2.06082
  C        6.53070       -0.39136        3.04286
  H        7.58038       -0.29569        3.32239
  C        7.50357        3.69831        4.20690
  H        7.02777        4.10118        3.31421
  C        0.95346        0.20675       -1.17484
  H       -0.06752       -0.13246       -1.35028
  C        6.68443        3.35242        5.32688
  C        3.66359        4.28243        2.11629
  C        3.05483        3.62909        1.03455
  H        2.79235        4.10030        0.08730
  C        1.06748        2.75774        3.83161
  H        1.17733        3.67203        3.24311
  C        3.58347        1.10037       -0.75952
  C        4.66583        5.42860        3.74155
  H        5.12248        6.20634        4.34468
  C        1.96544       -0.19216       -2.03906
  H        1.74224       -0.84973       -2.87945
  C        1.85998        0.61601        4.54709
  H        2.60138       -0.18219        4.52914
  C       -0.04290        2.64021        4.66786
  H       -0.77927        3.44413        4.71099
  C        3.26340        0.26238       -1.83378
  H        4.05108       -0.04069       -2.52282
  C        8.86753        3.54378        4.24293
  H        9.46611        3.82229        3.37555
  C       -0.20697        1.49576        5.45318
  H       -1.07238        1.39636        6.10906
  C        4.06253        5.57334        2.49181
  H        3.92951        6.48461        1.91889
  C        9.50983        3.02276        5.39876
  H       10.59301        2.90294        5.40844
  B        3.35340        1.93601        2.77184
  C        3.12526        3.46153        6.58279
  H        2.60725        3.87258        5.71941
  C        0.75374        0.48788        5.39358
  H        0.64770       -0.40437        6.01193
  C        4.52670        3.21187        6.48837
  C        5.20015        2.68874        7.65871
  C        7.34519        2.83122        6.50442
  C        2.43040        3.19366        7.73537
  H        1.36074        3.39557        7.77867
  C        8.76447        2.67598        6.49576
  H        9.24495        2.27726        7.39035
  C        3.08819        2.64789        8.87091
  H        2.51781        2.43219        9.77433
  C        6.58402        2.49829        7.62838
  H        7.08602        2.09873        8.51179
  C        4.43615        2.40336        8.83037
  H        4.95491        1.99685        9.69964
  C        5.01647        1.60130       -0.61579
  H        5.12571        2.03764        0.38444
  C        5.31426        2.70484       -1.65113
  C        6.05223        0.47033       -0.72205
  H        5.85177       -0.32000        0.01030
  H        6.06503        0.01953       -1.72396
  H        7.05794        0.86679       -0.52882
  H        5.22477        2.31537       -2.67507
  H        6.33662        3.08557       -1.52151
  H        4.62189        3.55224       -1.55898
  C        0.04596        1.51079        0.77536
  H        0.45333        2.10362        1.60036
  C       -0.71875        0.33360        1.40281
  C       -0.90418        2.42045       -0.02699
  H       -0.37468        3.28729       -0.44476
  H       -1.36604        1.87843       -0.86423
  H       -1.71150        2.79210        0.61890
  H       -1.18201       -0.30503        0.63790
  H       -1.51769        0.70868        2.05584
  H       -0.05334       -0.29009        2.01228
85
10 S1 GP
  N        2.80313        2.33485        1.28767
  N        3.96026        3.36227        3.14124
  C        5.86004       -1.66470        2.88679
  H        6.48409       -2.55824        2.91745
  C        1.12713        1.08001       -0.04874
  C        1.88964        1.79229        3.72976
  C        4.22659        0.66462        2.82886
  C        5.57705        0.71712        3.21286
  H        6.02233        1.66950        3.49500
  C        4.52863       -1.74596        2.47373
  H        4.10667       -2.70584        2.17325
  C        4.83059        3.99058        4.01900
  C        5.44159        3.47980        5.22692
  C        2.46690        1.46159        0.18798
  C        3.73212       -0.59970        2.44613
  H        2.69647       -0.69631        2.11855
  C        6.38286       -0.42443        3.25098
  H        7.42368       -0.34016        3.56544
  C        7.72005        4.01146        4.29845
  H        7.27970        4.23698        3.32999
  C        0.86364        0.21814       -1.12144
  H       -0.16526       -0.08513       -1.31560
  C        6.88584        3.58949        5.35283
  C        3.71031        4.25428        2.10574
  C        3.04978        3.62402        1.04138
  H        2.82614        4.07932        0.07921
  C        0.97458        2.86058        3.82809
  H        1.18574        3.79870        3.30883
  C        3.51328        1.02859       -0.66670
  C        5.08706        5.30484        3.50721
  H        5.70980        6.03551        4.01178
  C        1.88004       -0.24251       -1.94888
  H        1.65238       -0.91489       -2.77631
  C        1.56744        0.62466        4.43986
  H        2.25461       -0.22032        4.41996
  C       -0.19748        2.76866        4.57913
  H       -0.87868        3.61912        4.63226
  C        3.18814        0.17309       -1.72541
  H        3.98022       -0.17435       -2.38824
  C        9.10748        4.13506        4.45413
  H        9.71065        4.48593        3.61741
  C       -0.49949        1.58533        5.26041
  H       -1.41791        1.50342        5.84266
  C        4.36465        5.48380        2.34140
  H        4.31213        6.37110        1.72031
  C        9.71291        3.78687        5.66135
  H       10.79147        3.87849        5.78539
  B        3.25088        1.95311        2.82646
  C        3.27344        3.01500        6.37041
  H        2.74081        3.47582        5.54430
  C        0.39139        0.51590        5.18999
  H        0.17653       -0.41006        5.72522
  C        4.67411        2.94658        6.33025
  C        5.35295        2.45130        7.50089
  C        7.52698        3.15700        6.57059
  C        2.54015        2.51830        7.45602
  H        1.45334        2.57442        7.43125
  C        8.92946        3.28452        6.69930
  H        9.39536        2.96805        7.63328
  C        3.19766        1.95554        8.54956
  H        2.63035        1.55548        9.38937
  C        6.75397        2.57065        7.59439
  H        7.25554        2.21875        8.49743
  C        4.59155        1.93526        8.57456
  H        5.11956        1.54232        9.44437
  C        4.95769        1.49196       -0.51269
  H        5.05974        1.96328        0.47208
  C        5.30529        2.54679       -1.58244
  C        5.96379        0.33012       -0.55869
  H        5.72779       -0.42855        0.19608
  H        5.98263       -0.15561       -1.54408
  H        6.97644        0.70573       -0.35974
  H        5.22312        2.12145       -2.59265
  H        6.33575        2.90379       -1.44813
  H        4.63513        3.41512       -1.53311
  C       -0.04111        1.62748        0.75543
  H        0.37065        2.19401        1.59660
  C       -0.92446        0.51602        1.34448
  C       -0.87813        2.60219       -0.09572
  H       -0.26289        3.42275       -0.48844
  H       -1.33757        2.09066       -0.95343
  H       -1.68540        3.03922        0.50819
  H       -1.40342       -0.08384        0.55794
  H       -1.72051        0.95393        1.96099
  H       -0.33983       -0.15909        1.98119
85
10 GS A
N        2.865794000      2.367623000      1.240584000
N        4.012930000      3.378035000      3.094060000
C        5.974947000     -1.630934000      2.657348000
H        6.605086000     -2.518299000      2.644012000
C        1.224984000      1.051701000     -0.069764000
C        2.032864000      1.787384000      3.724789000
C        4.326015000      0.683142000      2.708927000
C        5.690260000      0.744333000      3.029006000
H        6.135616000      1.696057000      3.302159000
C        4.623615000     -1.718583000      2.312628000
H        4.195273000     -2.677261000      2.024965000
C        4.631297000      4.061804000      4.092398000
C        5.275299000      3.480233000      5.302811000
C        2.546894000      1.492147000      0.138554000
C        3.818943000     -0.578476000      2.341426000
H        2.767663000     -0.677806000      2.074721000
C        6.506378000     -0.390917000      3.012448000
H        7.559381000     -0.303147000      3.275515000
C        7.503599000      3.684751000      4.190160000
H        7.028542000      4.087629000      3.299289000
C        0.980535000      0.183111000     -1.141272000
H       -0.034100000     -0.168163000     -1.317929000
C        6.683583000      3.333509000      5.311964000
C        3.673661000      4.297800000      2.113435000
C        3.054834000      3.645963000      1.028128000
H        2.794250000      4.117726000      0.082963000
C        1.057830000      2.799667000      3.801137000
H        1.166401000      3.698981000      3.193000000
C        3.598764000      1.109308000     -0.726088000
C        4.685909000      5.429364000      3.738384000
H        5.152434000      6.200991000      4.340023000
C        2.003688000     -0.224116000     -1.989755000
H        1.792662000     -0.898483000     -2.817230000
C        1.850758000      0.674002000      4.557054000
H        2.589944000     -0.124175000      4.550165000
C       -0.050585000      2.699636000      4.640925000
H       -0.786253000      3.501918000      4.668885000
C        3.297261000      0.247616000     -1.785891000
H        4.089507000     -0.058508000     -2.465222000
C        8.864448000      3.528264000      4.225654000
H        9.463145000      3.805857000      3.360815000
C       -0.212823000      1.571389000      5.449667000
H       -1.074783000      1.486869000      6.109159000
C        4.080039000      5.583788000      2.487405000
H        3.954043000      6.495444000      1.915674000
C        9.507928000      3.005183000      5.385211000
H       10.589281000      2.887825000      5.394671000
B        3.342963000      1.965423000      2.759524000
C        3.118731000      3.413408000      6.547223000
H        2.603113000      3.823421000      5.684604000
C        0.746202000      0.561495000      5.407884000
H        0.639992000     -0.317138000      6.042267000
C        4.526729000      3.177656000      6.461908000
C        5.194662000      2.648131000      7.626738000
C        7.340827000      2.808139000      6.483499000
C        2.419486000      3.123965000      7.688634000
H        1.348710000      3.309863000      7.726221000
C        8.764030000      2.654479000      6.479035000
H        9.242620000      2.255501000      7.371729000
C        3.076741000      2.571766000      8.826570000
H        2.502258000      2.339883000      9.720947000
C        6.580052000      2.464635000      7.604761000
H        7.079577000      2.064184000      8.485986000
C        4.425512000      2.341663000      8.794321000
H        4.941609000      1.931153000      9.660439000
C        5.020334000      1.635307000     -0.579267000
H        5.116526000      2.081051000      0.415438000
C        5.300223000      2.729817000     -1.620726000
C        6.071846000      0.523849000     -0.667530000
H        5.877951000     -0.258033000      0.072995000
H        6.098670000      0.065127000     -1.662787000
H        7.066569000      0.939644000     -0.470718000
H        5.224077000      2.326139000     -2.637809000
H        6.311881000      3.131186000     -1.489447000
H        4.591536000      3.562006000     -1.541014000
C        0.054842000      1.516939000      0.778604000
H        0.448556000      2.172784000      1.557343000
C       -0.642519000      0.347455000      1.483550000
C       -0.941772000      2.332547000     -0.057214000
H       -0.454485000      3.189333000     -0.536863000
H       -1.398098000      1.721031000     -0.844860000
H       -1.748385000      2.712261000      0.581010000
H       -1.073892000     -0.357075000      0.762295000
H       -1.454840000      0.721353000      2.117164000
H        0.057054000     -0.199113000      2.124815000
85
10 S1 A
N        2.786764000      2.362687000      1.302797000
N        3.960134000      3.369879000      3.127533000
C        5.809488000     -1.638869000      2.817821000
H        6.425865000     -2.531265000      2.827465000
C        1.165037000      1.048174000     -0.013808000
C        1.889393000      1.829755000      3.729501000
C        4.196890000      0.687537000      2.810047000
C        5.546526000      0.729574000      3.165870000
H        6.000122000      1.673073000      3.442046000
C        4.476350000     -1.708187000      2.431957000
H        4.045723000     -2.658314000      2.133481000
C        4.849460000      3.972824000      3.987918000
C        5.436555000      3.457468000      5.197638000
C        2.479549000      1.485498000      0.211044000
C        3.691189000     -0.563363000      2.430325000
H        2.654065000     -0.650558000      2.123474000
C        6.342775000     -0.410518000      3.180464000
H        7.385368000     -0.335379000      3.471837000
C        7.720417000      3.890122000      4.279780000
H        7.295432000      4.116128000      3.310927000
C        0.929352000      0.181211000     -1.078597000
H       -0.081817000     -0.163628000     -1.265430000
C        6.871818000      3.517715000      5.332234000
C        3.728385000      4.255710000      2.098031000
C        3.050147000      3.636440000      1.044448000
H        2.828272000      4.090657000      0.087830000
C        0.986484000      2.898115000      3.814545000
H        1.197776000      3.818965000      3.276329000
C        3.530894000      1.096909000     -0.644059000
C        5.141028000      5.266661000      3.471516000
H        5.789331000      5.978420000      3.960292000
C        1.953325000     -0.231375000     -1.910887000
H        1.749291000     -0.906703000     -2.734568000
C        1.566774000      0.682796000      4.455258000
H        2.242259000     -0.164708000      4.441393000
C       -0.173631000      2.827323000      4.570513000
H       -0.846645000      3.677453000      4.612274000
C        3.238600000      0.235484000     -1.696698000
H        4.034888000     -0.076608000     -2.363065000
C        9.100875000      3.966196000      4.441662000
H        9.718743000      4.277968000      3.608062000
C       -0.475667000      1.664361000      5.271924000
H       -1.383510000      1.599867000      5.862160000
C        4.416063000      5.459924000      2.315925000
H        4.390158000      6.338557000      1.689777000
C        9.684586000      3.621978000      5.656139000
H       10.759154000      3.679147000      5.783849000
B        3.235092000      1.982496000      2.815183000
C        3.261813000      3.062718000      6.316732000
H        2.752693000      3.522445000      5.483056000
C        0.402419000      0.594101000      5.212852000
H        0.186394000     -0.316250000      5.762794000
C        4.653840000      2.957905000      6.292195000
C        5.305154000      2.467023000      7.469103000
C        7.486322000      3.087477000      6.553021000
C        2.512212000      2.603495000      7.396176000
H        1.432897000      2.684210000      7.362328000
C        8.885623000      3.170137000      6.691592000
H        9.330864000      2.859331000      7.630352000
C        3.143327000      2.044834000      8.501812000
H        2.561235000      1.677810000      9.338824000
C        6.697327000      2.548884000      7.576984000
H        7.178108000      2.203101000      8.486172000
C        4.525981000      1.989061000      8.540826000
H        5.033981000      1.599098000      9.416140000
C        4.951172000      1.603553000     -0.487012000
H        5.031640000      2.086290000      0.487369000
C        5.274212000      2.645183000     -1.560524000
C        5.979849000      0.475637000     -0.510828000
H        5.759237000     -0.271810000      0.251932000
H        6.016567000     -0.020134000     -1.484028000
H        6.975150000      0.880080000     -0.312038000
H        5.223425000      2.201710000     -2.558829000
H        6.284034000      3.037587000     -1.416896000
H        4.577070000      3.485530000     -1.534315000
C       -0.009292000      1.534090000      0.804120000
H        0.384580000      2.135369000      1.620496000
C       -0.799425000      0.383970000      1.423356000
C       -0.920658000      2.430078000     -0.036144000
H       -0.372223000      3.279190000     -0.450728000
H       -1.362123000      1.876783000     -0.869676000
H       -1.737215000      2.819508000      0.577412000
H       -1.254823000     -0.250484000      0.658415000
H       -1.602062000      0.777620000      2.051086000
H       -0.160716000     -0.239854000      2.051279000
85
10 GS B
N        2.863471000      2.327805000      1.234336000
N        4.023149000      3.343686000      3.108661000
C        6.027216000     -1.672164000      2.621310000
H        6.662958000     -2.552992000      2.596304000
C        1.196334000      1.052874000     -0.108051000
C        2.055635000      1.707573000      3.752695000
C        4.356102000      0.636276000      2.701555000
C        5.722040000      0.700070000      3.026711000
H        6.160800000      1.646780000      3.315301000
C        4.674672000     -1.763943000      2.272319000
H        4.253841000     -2.719612000      1.970672000
C        4.639615000      4.044314000      4.106261000
C        5.283201000      3.490793000      5.337519000
C        2.528998000      1.472822000      0.106172000
C        3.860448000     -0.628595000      2.315662000
H        2.813208000     -0.735788000      2.047300000
C        6.548316000     -0.431238000      2.996509000
H        7.597885000     -0.339464000      3.263957000
C        7.527783000      3.645489000      4.229256000
H        7.065716000      4.022980000      3.323994000
C        0.935082000      0.214419000     -1.203232000
H       -0.081885000     -0.119669000     -1.384492000
C        6.694063000      3.334252000      5.357333000
C        3.672107000      4.262623000      2.120708000
C        3.049578000      3.613149000      1.036801000
H        2.781474000      4.095169000      0.101487000
C        1.054489000      2.697357000      3.852179000
H        1.131153000      3.603840000      3.255365000
C        3.571091000      1.104014000     -0.783818000
C        4.678342000      5.413250000      3.743048000
H        5.135515000      6.191622000      4.339415000
C        1.948403000     -0.182189000     -2.071454000
H        1.723928000     -0.830889000     -2.913434000
C        1.905437000      0.582389000      4.582336000
H        2.657406000     -0.199846000      4.563403000
C       -0.044277000      2.563111000      4.704155000
H       -0.796737000      3.346738000      4.745926000
C        3.249830000      0.271751000     -1.865159000
H        4.030005000     -0.022760000     -2.559734000
C        8.889727000      3.482824000      4.278394000
H        9.494694000      3.731010000      3.411128000
C       -0.172891000      1.423657000      5.507227000
H       -1.023704000      1.313814000      6.174316000
C        4.068253000      5.555832000      2.490791000
H        3.931897000      6.462340000      1.916623000
C        9.524215000      2.990418000      5.459498000
H       10.602785000      2.865624000      5.478642000
B        3.357914000      1.911734000      2.771528000
C        3.118759000      3.498397000      6.587969000
H        2.605312000      3.868639000      5.710080000
C        0.811938000      0.436289000      5.446631000
H        0.734952000     -0.448889000      6.073073000
C        4.528035000      3.246044000      6.511144000
C        5.191596000      2.761668000      7.704063000
C        7.345130000      2.847268000      6.555214000
C        2.416678000      3.275130000      7.744447000
H        1.349755000      3.473594000      7.773570000
C        8.770288000      2.681506000      6.561585000
H        9.241564000      2.310934000      7.467840000
C        3.070057000      2.774331000      8.911512000
H        2.494803000      2.597903000      9.816025000
C        6.576826000      2.559871000      7.690043000
H        7.070226000      2.194139000      8.586973000
C        4.417345000      2.523531000      8.888384000
H        4.927559000      2.151644000      9.772634000
C        5.008614000      1.615620000     -0.647881000
H        5.124596000      2.043334000      0.348942000
C        5.293054000      2.734154000     -1.677731000
C        6.056467000      0.490954000     -0.769714000
H        5.867016000     -0.302472000     -0.043734000
H        6.068106000      0.050293000     -1.771533000
H        7.055113000      0.895550000     -0.577721000
H        5.205650000      2.353719000     -2.700881000
H        6.308231000      3.122151000     -1.545956000
H        4.595090000      3.570542000     -1.574797000
C        0.024786000      1.521263000      0.751424000
H        0.428926000      2.103802000      1.576323000
C       -0.757227000      0.345453000      1.371274000
C       -0.914526000      2.448858000     -0.051348000
H       -0.373468000      3.309997000     -0.456349000
H       -1.378566000      1.919788000     -0.890482000
H       -1.716228000      2.824242000      0.593360000
H       -1.224977000     -0.279899000      0.604082000
H       -1.550875000      0.726271000      2.021600000
H       -0.102261000     -0.287450000      1.976750000
85
10 S1 B
N        2.774904000      2.329902000      1.298061000
N        3.950590000      3.350251000      3.142379000
C        5.809683000     -1.691190000      2.849758000
H        6.426710000     -2.582135000      2.861851000
C        1.162038000      1.019205000     -0.056012000
C        1.869674000      1.804487000      3.751720000
C        4.186204000      0.644690000      2.833077000
C        5.539341000      0.684786000      3.195655000
H        5.992510000      1.626667000      3.469138000
C        4.473761000     -1.761294000      2.458125000
H        4.045233000     -2.711257000      2.158871000
C        4.829610000      3.978374000      4.014604000
C        5.440513000      3.470915000      5.228428000
C        2.480160000      1.460722000      0.184779000
C        3.684902000     -0.613680000      2.452294000
H        2.651614000     -0.705825000      2.140436000
C        6.340243000     -0.457794000      3.215220000
H        7.380754000     -0.380319000      3.510459000
C        7.719467000      3.894179000      4.268033000
H        7.281166000      4.118238000      3.307213000
C        0.932341000      0.167927000     -1.141021000
H       -0.074488000     -0.178661000     -1.339005000
C        6.882676000      3.530369000      5.341506000
C        3.699194000      4.242275000      2.110475000
C        3.023354000      3.622403000      1.052120000
H        2.793177000      4.084451000      0.103124000
C        0.969253000      2.881707000      3.845702000
H        1.182409000      3.803011000      3.313423000
C        3.536531000      1.091764000     -0.684042000
C        5.089605000      5.280985000      3.503826000
H        5.721990000      6.005402000      3.992798000
C        1.961863000     -0.225236000     -1.982300000
H        1.762201000     -0.885592000     -2.818162000
C        1.533854000      0.654002000      4.476406000
H        2.197488000     -0.200568000      4.459828000
C       -0.194898000      2.815560000      4.604064000
H       -0.860807000      3.670199000      4.648921000
C        3.247867000      0.246023000     -1.756634000
H        4.044243000     -0.049442000     -2.428479000
C        9.105549000      3.961676000      4.404971000
H        9.710255000      4.258985000      3.557839000
C       -0.507308000      1.649361000      5.303571000
H       -1.414620000      1.589047000      5.893439000
C        4.360076000      5.463634000      2.340737000
H        4.319848000      6.344007000      1.719050000
C        9.711922000      3.627062000      5.617273000
H       10.788022000      3.678492000      5.723586000
B        3.222276000      1.947072000      2.828344000
C        3.277309000      3.075847000      6.391677000
H        2.750088000      3.505915000      5.556193000
C        0.365845000      0.569943000      5.237574000
H        0.143881000     -0.341452000      5.781890000
C        4.676514000      2.986778000      6.348418000
C        5.350368000      2.518590000      7.529822000
C        7.520758000      3.116885000      6.563227000
C        2.547628000      2.635889000      7.496008000
H        1.468513000      2.708062000      7.479248000
C        8.928092000      3.195541000      6.676148000
H        9.389045000      2.899323000      7.610597000
C        3.201486000      2.106889000      8.609487000
H        2.634667000      1.757661000      9.463042000
C        6.747203000      2.600078000      7.613657000
H        7.242045000      2.270269000      8.519522000
C        4.587618000      2.058740000      8.627946000
H        5.109770000      1.689275000      9.502188000
C        4.965581000      1.602424000     -0.523395000
H        5.046661000      2.073901000      0.453752000
C        5.292859000      2.667220000     -1.588192000
C        6.007039000      0.472838000     -0.561627000
H        5.791592000     -0.286338000      0.189414000
H        6.047732000     -0.010097000     -1.540343000
H        6.999639000      0.879627000     -0.356562000
H        5.247363000      2.241077000     -2.593444000
H        6.300983000      3.059111000     -1.434440000
H        4.595017000      3.505428000     -1.549601000
C       -0.027494000      1.499814000      0.761921000
H        0.360168000      2.022517000      1.629999000
C       -0.903424000      0.347315000      1.277837000
C       -0.869186000      2.507821000     -0.042843000
H       -0.266184000      3.358027000     -0.368301000
H       -1.301130000      2.043749000     -0.933207000
H       -1.689805000      2.889691000      0.569243000
H       -1.380807000     -0.200552000      0.462269000
H       -1.694769000      0.740884000      1.918843000
H       -0.317906000     -0.360648000      1.866163000
85
10 GS A-D3
N        2.866878000      2.431543000      1.243376000
N        4.026283000      3.466668000      3.055896000
C        6.073499000     -1.488487000      2.608612000
H        6.721166000     -2.362976000      2.587023000
C        1.237918000      1.040378000      0.011191000
C        2.093958000      1.845462000      3.735797000
C        4.380658000      0.787835000      2.680299000
C        5.751709000      0.884619000      2.950724000
H        6.183320000      1.851612000      3.184263000
C        4.714805000     -1.608814000      2.302127000
H        4.299671000     -2.579426000      2.036286000
C        4.655589000      4.150158000      4.043072000
C        5.254431000      3.527236000      5.250878000
C        2.550767000      1.515922000      0.179663000
C        3.886836000     -0.486217000      2.342294000
H        2.830069000     -0.605986000      2.107137000
C        6.590750000     -0.232642000      2.928391000
H        7.649261000     -0.116595000      3.155883000
C        7.517107000      3.673226000      4.210196000
H        7.092270000      4.179002000      3.346449000
C        1.001152000      0.110675000     -1.009312000
H       -0.006808000     -0.272534000     -1.154756000
C        6.647950000      3.295161000      5.284591000
C        3.682081000      4.375577000      2.068114000
C        3.047500000      3.705491000      1.001926000
H        2.769850000      4.156861000      0.052097000
C        1.084751000      2.822634000      3.797237000
H        1.161042000      3.712110000      3.169971000
C        3.604701000      1.107517000     -0.667624000
C        4.719835000      5.513900000      3.678798000
H        5.192742000      6.287650000      4.272455000
C        2.026624000     -0.319748000     -1.844290000
H        1.822799000     -1.042091000     -2.632014000
C        1.968004000      0.748691000      4.598518000
H        2.742254000     -0.015338000      4.606036000
C       -0.013435000      2.698438000      4.645914000
H       -0.780119000      3.471329000      4.661543000
C        3.313267000      0.186742000     -1.678603000
H        4.106491000     -0.141448000     -2.346100000
C        8.859913000      3.406893000      4.256501000
H        9.499200000      3.703751000      3.427942000
C       -0.124790000      1.583332000      5.481084000
H       -0.978065000      1.480607000      6.149052000
C        4.103321000      5.661393000      2.429629000
H        3.978482000      6.569746000      1.852532000
C        9.431435000      2.741195000      5.380637000
H       10.499367000      2.534958000      5.398160000
B        3.376706000      2.048883000      2.747896000
C        3.065183000      3.537258000      6.429280000
H        2.613958000      4.055135000      5.589078000
C        0.875808000      0.613693000      5.460817000
H        0.811760000     -0.249210000      6.121519000
C        4.453344000      3.201854000      6.365495000
C        5.046020000      2.538461000      7.500580000
C        7.231596000      2.632866000      6.424358000
C        2.308746000      3.210308000      7.521835000
H        1.253292000      3.469748000      7.544050000
C        8.638197000      2.367851000      6.431715000
H        9.064470000      1.862355000      7.296521000
C        2.886560000      2.517500000      8.625703000
H        2.266288000      2.254311000      9.479826000
C        6.415199000      2.255669000      7.495228000
H        6.858338000      1.745151000      8.349350000
C        4.216687000      2.194500000      8.615334000
H        4.670984000      1.679065000      9.459793000
C        5.013492000      1.668396000     -0.544522000
H        5.108789000      2.133366000      0.441323000
C        5.252681000      2.750375000     -1.607386000
C        6.088145000      0.580343000     -0.621571000
H        5.902180000     -0.201423000      0.120433000
H        6.132077000      0.120007000     -1.615385000
H        7.071854000      1.017158000     -0.416214000
H        5.169918000      2.325586000     -2.615309000
H        6.256032000      3.178077000     -1.497582000
H        4.524391000      3.565584000     -1.530211000
C        0.078286000      1.523116000      0.861094000
H        0.467316000      2.269508000      1.555978000
C       -0.516675000      0.389636000      1.702749000
C       -0.994676000      2.205362000      0.003097000
H       -0.571088000      3.031329000     -0.579576000
H       -1.457194000      1.500744000     -0.698219000
H       -1.787690000      2.609029000      0.643456000
H       -0.926308000     -0.404974000      1.067436000
H       -1.324896000      0.774689000      2.334616000
H        0.241371000     -0.045896000      2.362058000
85
10 S1 A-D3
N        2.776595000      2.446837000      1.302106000
N        3.959253000      3.481726000      3.082621000
C        5.949321000     -1.454727000      2.747203000
H        6.589684000     -2.330148000      2.749949000
C        1.177708000      1.044591000      0.063821000
C        1.971737000      1.868077000      3.752854000
C        4.275238000      0.823257000      2.760488000
C        5.636888000      0.912745000      3.049568000
H        6.076206000      1.875581000      3.272625000
C        4.603923000     -1.568590000      2.416015000
H        4.188925000     -2.535951000      2.153073000
C        4.863873000      4.073394000      3.929152000
C        5.395912000      3.511074000      5.139810000
C        2.479927000      1.528082000      0.247386000
C        3.787444000     -0.446476000      2.425900000
H        2.739631000     -0.563969000      2.168725000
C        6.464379000     -0.204198000      3.057363000
H        7.516212000     -0.092106000      3.299719000
C        7.733084000      3.834978000      4.326204000
H        7.360196000      4.208348000      3.381341000
C        0.954870000      0.110171000     -0.945057000
H       -0.047116000     -0.276506000     -1.096431000
C        6.822486000      3.435199000      5.314047000
C        3.734655000      4.352010000      2.040942000
C        3.039263000      3.715196000      1.007873000
H        2.807835000      4.144565000      0.042612000
C        0.982642000      2.857322000      3.806149000
H        1.107427000      3.764040000      3.218610000
C        3.534303000      1.121711000     -0.593157000
C        5.187367000      5.348868000      3.394759000
H        5.854224000      6.053065000      3.869798000
C        1.982826000     -0.318850000     -1.764592000
H        1.790631000     -1.046466000     -2.545360000
C        1.774250000      0.741031000      4.549706000
H        2.527645000     -0.038089000      4.564415000
C       -0.155067000      2.720725000      4.585820000
H       -0.904327000      3.505611000      4.595835000
C        3.256927000      0.196367000     -1.593676000
H        4.055208000     -0.130879000     -2.250057000
C        9.107511000      3.748883000      4.521456000
H        9.779117000      4.084681000      3.740285000
C       -0.336625000      1.574248000      5.352227000
H       -1.225890000      1.458782000      5.962661000
C        4.457021000      5.541381000      2.238182000
H        4.448950000      6.411782000      1.600139000
C        9.616592000      3.211179000      5.699584000
H       10.687210000      3.138404000      5.850390000
B        3.271477000      2.084158000      2.795802000
C        3.169228000      3.325618000      6.193975000
H        2.749510000      3.920857000      5.396008000
C        0.638877000      0.589639000      5.338522000
H        0.520423000     -0.300855000      5.947217000
C        4.535373000      3.035486000      6.180670000
C        5.090580000      2.365892000      7.315405000
C        7.350805000      2.821406000      6.496223000
C        2.341511000      2.880479000      7.219675000
H        1.283270000      3.103875000      7.180778000
C        8.746513000      2.738051000      6.665713000
H        9.130982000      2.281638000      7.571342000
C        2.866977000      2.139805000      8.272389000
H        2.219905000      1.775415000      9.061420000
C        6.479964000      2.269043000      7.445572000
H        6.896317000      1.780787000      8.320726000
C        4.228671000      1.894685000      8.324809000
H        4.656374000      1.358112000      9.164757000
C        4.939016000      1.674468000     -0.467203000
H        5.017027000      2.183562000      0.493770000
C        5.214375000      2.697105000     -1.570397000
C        5.999076000      0.577350000     -0.474480000
H        5.790361000     -0.169354000      0.291370000
H        6.058419000      0.077119000     -1.444244000
H        6.980204000      1.010823000     -0.267412000
H        5.160307000      2.225259000     -2.555462000
H        6.213972000      3.122943000     -1.452463000
H        4.491942000      3.515912000     -1.552947000
C        0.009675000      1.539317000      0.881767000
H        0.395324000      2.275167000      1.583810000
C       -0.627782000      0.419480000      1.698272000
C       -1.024016000      2.238435000      0.000335000
H       -0.571795000      3.053766000     -0.569141000
H       -1.479831000      1.544238000     -0.710756000
H       -1.823340000      2.655634000      0.618191000
H       -1.038293000     -0.360428000      1.051127000
H       -1.440863000      0.816154000      2.310340000
H        0.101121000     -0.035118000      2.371002000
85
10 GS B-D3
N        2.859574000      2.451388000      1.232494000
N        4.044763000      3.488314000      3.046170000
C        6.100208000     -1.470827000      2.593841000
H        6.749148000     -2.342130000      2.573407000
C        1.224857000      1.046870000      0.002249000
C        2.116094000      1.856902000      3.752000000
C        4.397043000      0.804930000      2.664899000
C        5.771027000      0.906344000      2.929569000
H        6.199433000      1.872316000      3.156901000
C        4.738587000     -1.595765000      2.289700000
H        4.326600000     -2.566508000      2.026748000
C        4.683464000      4.176502000      4.030655000
C        5.264023000      3.550270000      5.250043000
C        2.538609000      1.532272000      0.162051000
C        3.906156000     -0.473930000      2.329451000
H        2.851752000     -0.597484000      2.098432000
C        6.615236000     -0.210167000      2.908711000
H        7.672041000     -0.090283000      3.132898000
C        7.553198000      3.657586000      4.243860000
H        7.158902000      4.183700000      3.381284000
C        0.987732000      0.111384000     -1.016804000
H       -0.015102000     -0.280986000     -1.154378000
C        6.654672000      3.287710000      5.301391000
C        3.698192000      4.397641000      2.049798000
C        3.048782000      3.728784000      0.990972000
H        2.769082000      4.182270000      0.045466000
C        1.091523000      2.821828000      3.815372000
H        1.148796000      3.705195000      3.182794000
C        3.592356000      1.124465000     -0.691605000
C        4.753774000      5.540230000      3.656463000
H        5.231323000      6.313556000      4.243042000
C        2.011708000     -0.314655000     -1.859324000
H        1.807471000     -1.038604000     -2.642789000
C        2.013595000      0.766725000      4.630823000
H        2.795301000      0.013984000      4.640864000
C        0.000260000      2.688601000      4.674862000
H       -0.776403000      3.449147000      4.689313000
C        3.298757000      0.199206000     -1.701223000
H        4.087145000     -0.126703000     -2.371852000
C        8.889797000      3.354494000      4.306270000
H        9.548230000      3.643615000      3.492401000
C       -0.088106000      1.579228000      5.524212000
H       -0.932078000      1.471257000      6.200049000
C        4.130855000      5.684671000      2.406726000
H        4.008701000      6.589972000      1.827776000
C        9.428036000      2.657665000      5.431560000
H       10.487921000      2.422457000      5.460384000
B        3.387576000      2.063415000      2.745860000
C        3.053553000      3.599707000      6.403001000
H        2.626683000      4.140104000      5.568048000
C        0.930102000      0.624364000      5.506613000
H        0.886509000     -0.229825000      6.177299000
C        4.437333000      3.232198000      6.352204000
C        4.998051000      2.534923000      7.489403000
C        7.206414000      2.594448000      6.445190000
C        2.270680000      3.269624000      7.477983000
H        1.222273000      3.548459000      7.486592000
C        8.608714000      2.292700000      6.468420000
H        9.008883000      1.765562000      7.330303000
C        2.814956000      2.541952000      8.580007000
H        2.174569000      2.276207000      9.416047000
C        6.362618000      2.220600000      7.499242000
H        6.779010000      1.685242000      8.349051000
C        4.139846000      2.189810000      8.586053000
H        4.566046000      1.649394000      9.427125000
C        5.009057000      1.687322000     -0.575539000
H        5.109229000      2.161259000      0.401670000
C        5.251515000      2.766298000     -1.653786000
C        6.088786000      0.591708000     -0.640560000
H        5.899294000     -0.181852000      0.105330000
H        6.135226000      0.123787000     -1.628835000
H        7.070627000      1.029056000     -0.435090000
H        5.166532000      2.334763000     -2.656859000
H        6.254548000      3.192315000     -1.548005000
H        4.525141000      3.581410000     -1.579658000
C        0.062393000      1.512714000      0.870263000
H        0.433410000      2.296962000      1.527071000
C       -0.460983000      0.375736000      1.769144000
C       -1.072107000      2.124989000      0.022992000
H       -0.700917000      2.943983000     -0.601218000
H       -1.532456000      1.380985000     -0.634781000
H       -1.855147000      2.521277000      0.677712000
H       -0.845043000     -0.455720000      1.168835000
H       -1.269845000      0.742233000      2.408229000
H        0.331519000     -0.000126000      2.420959000
85
10 S1 B-D3
N        2.749604000      2.473031000      1.289758000
N        3.966464000      3.509100000      3.064042000
C        5.970436000     -1.445586000      2.691401000
H        6.611163000     -2.319713000      2.686658000
C        1.181309000      1.030416000      0.043722000
C        1.997812000      1.875312000      3.774252000
C        4.286406000      0.839870000      2.724296000
C        5.654079000      0.927637000      3.005435000
H        6.093378000      1.888856000      3.221702000
C        4.618613000     -1.558507000      2.364789000
H        4.203700000     -2.524257000      2.098974000
C        4.885999000      4.101205000      3.914303000
C        5.396218000      3.523967000      5.139394000
C        2.475824000      1.553682000      0.222639000
C        3.798915000     -0.433988000      2.385185000
H        2.751577000     -0.551629000      2.133980000
C        6.486394000     -0.191679000      3.005741000
H        7.538786000     -0.079410000      3.241960000
C        7.761868000      3.742602000      4.352918000
H        7.419081000      4.154112000      3.415022000
C        0.972107000      0.096633000     -0.975077000
H       -0.017866000     -0.319661000     -1.118002000
C        6.816887000      3.371853000      5.330108000
C        3.736872000      4.387598000      2.019491000
C        3.014360000      3.761981000      0.993046000
H        2.768295000      4.193791000      0.035150000
C        0.979089000      2.841235000      3.827054000
H        1.067347000      3.734555000      3.216881000
C        3.534350000      1.175794000     -0.636766000
C        5.209703000      5.373651000      3.385822000
H        5.882720000      6.073193000      3.857306000
C        2.003593000     -0.294062000     -1.815941000
H        1.822418000     -1.017229000     -2.602454000
C        1.845320000      0.761102000      4.606660000
H        2.615348000      0.000708000      4.623644000
C       -0.142889000      2.691665000      4.634004000
H       -0.913049000      3.455025000      4.640038000
C        3.268974000      0.255205000     -1.650911000
H        4.067297000     -0.045662000     -2.317924000
C        9.127039000      3.575634000      4.558682000
H        9.823813000      3.879286000      3.788114000
C       -0.278684000      1.556928000      5.434674000
H       -1.151108000      1.432885000      6.065827000
C        4.468143000      5.575469000      2.224247000
H        4.467487000      6.448219000      1.590608000
C        9.599726000      2.994471000      5.740692000
H       10.662697000      2.861781000      5.895652000
B        3.275183000      2.103803000      2.775174000
C        3.149109000      3.463541000      6.179860000
H        2.765937000      4.064574000      5.371000000
C        0.727463000      0.597477000      5.425473000
H        0.646380000     -0.279695000      6.057731000
C        4.506727000      3.103113000      6.181449000
C        5.016498000      2.405144000      7.327229000
C        7.304916000      2.724227000      6.518141000
C        2.294726000      3.078637000      7.208346000
H        1.252132000      3.358885000      7.162820000
C        8.698590000      2.562027000      6.697959000
H        9.051328000      2.081228000      7.602170000
C        2.774006000      2.316358000      8.276556000
H        2.102731000      1.999490000      9.064319000
C        6.398210000      2.222784000      7.466049000
H        6.779249000      1.711102000      8.341791000
C        4.119081000      1.989536000      8.339187000
H        4.507194000      1.431852000      9.182668000
C        4.942330000      1.742591000     -0.505616000
H        5.015543000      2.245493000      0.455828000
C        5.218255000      2.782716000     -1.605343000
C        6.017551000      0.646977000     -0.516544000
H        5.805409000     -0.111791000      0.234042000
H        6.091965000      0.161940000     -1.492278000
H        6.992442000      1.084033000     -0.290596000
H        5.165807000      2.321886000     -2.595031000
H        6.216475000      3.209618000     -1.482479000
H        4.493642000      3.597945000     -1.575203000
C        0.003718000      1.473237000      0.892910000
H        0.363158000      2.248609000      1.561563000
C       -0.532875000      0.328400000      1.763957000
C       -1.114696000      2.087915000      0.035613000
H       -0.737226000      2.914038000     -0.570597000
H       -1.558453000      1.351433000     -0.638287000
H       -1.910497000      2.472355000      0.678129000
H       -0.913918000     -0.490705000      1.149120000
H       -1.345756000      0.686346000      2.398704000
H        0.247774000     -0.061306000      2.416959000
45
11 GS GP
  N       -0.73380       -1.41377        0.13120
  N       -2.68435       -0.05814        0.10073
  C       -0.41019       -0.06799        0.02894
  H        1.54621        1.00387       -0.07011
  C        0.41409       -2.11444        0.17802
  H        0.41887       -3.19537        0.26735
  H        2.55295       -1.50816        0.10284
  C        1.50669       -1.22246        0.09530
  C       -4.20128        1.64237       -0.81400
  C       -6.33262        0.48320        0.55663
  H       -7.16160        0.02252        1.09262
  C        0.99110        0.07562        0.00504
  H       -3.38435        2.06566       -1.39714
  C       -1.58928        0.68620        0.00236
  C       -5.06260       -0.08253        0.65232
  C       -3.98119        0.50249       -0.02155
  C       -6.54501        1.63150       -0.20889
  H       -7.53998        2.06903       -0.28056
  C       -5.47271        2.20531       -0.89649
  H       -5.62878        3.08505       -1.51977
  H       -4.89314       -0.96189        1.26868
  H       -1.63921        1.77022       -0.07790
  B       -2.28816       -1.64582        0.22135
  C       -2.85934       -2.44001       -1.06667
  C       -2.12220       -2.51963       -2.26300
  C       -4.12861       -3.04902       -1.06217
  C       -2.61821       -3.17475       -3.39355
  C       -4.63602       -3.70417       -2.18701
  C       -3.88054       -3.77059       -3.35974
  H       -1.13165       -2.06408       -2.31517
  H       -4.73324       -3.02307       -0.15467
  H       -2.01668       -3.22020       -4.30222
  H       -5.62262       -4.16679       -2.14617
  H       -4.27154       -4.28395       -4.23881
  C       -2.65522       -2.25638        1.67733
  C       -2.80226       -3.64447        1.85556
  C       -2.72027       -1.45646        2.83339
  C       -3.01456       -4.20556        3.11865
  C       -2.93764       -2.00517        4.09930
  C       -3.08725       -3.38644        4.24679
  H       -2.75366       -4.30184        0.98614
  H       -2.60209       -0.37447        2.74646
  H       -3.12629       -5.28561        3.22001
  H       -2.98851       -1.35396        4.97256
  H       -3.25796       -3.81965        5.23270
45
11 S1 GP
N       -0.761246000     -1.435794000      0.107709000
N       -2.667959000     -0.043491000      0.018078000
C       -0.380400000     -0.119320000     -0.096630000
H        1.643670000      0.840729000     -0.298800000
C        0.356917000     -2.192315000      0.195739000
H        0.310964000     -3.262123000      0.365632000
H        2.527533000     -1.698358000      0.061957000
C        1.498027000     -1.358329000      0.035094000
C       -4.105312000      1.916561000     -0.278780000
C       -6.328027000      0.277818000      0.203566000
H       -7.193633000     -0.355623000      0.392277000
C        1.049330000     -0.053142000     -0.151175000
H       -3.257368000      2.564915000     -0.477080000
C       -1.498923000      0.714433000     -0.170916000
C       -5.064912000     -0.280079000      0.227502000
C       -3.907526000      0.521582000     -0.014404000
C       -6.505475000      1.648049000     -0.060666000
H       -7.504764000      2.080094000     -0.081063000
C       -5.381812000      2.452965000     -0.299337000
H       -5.510053000      3.514893000     -0.507225000
H       -4.934973000     -1.335966000      0.439534000
H       -1.501089000      1.783457000     -0.317522000
B       -2.319682000     -1.619799000      0.204846000
C       -2.879126000     -2.472099000     -1.066895000
C       -2.291965000     -2.304366000     -2.335551000
C       -3.956687000     -3.371372000     -0.983544000
C       -2.746534000     -2.998617000     -3.458843000
C       -4.422181000     -4.072575000     -2.100241000
C       -3.816900000     -3.889340000     -3.344591000
H       -1.451672000     -1.616470000     -2.451295000
H       -4.440498000     -3.543233000     -0.020283000
H       -2.264230000     -2.844872000     -4.424833000
H       -5.256967000     -4.766408000     -1.995535000
H       -4.175213000     -4.435355000     -4.217771000
C       -2.711489000     -2.188353000      1.673280000
C       -2.611576000     -3.567237000      1.943551000
C       -3.049727000     -1.354816000      2.754468000
C       -2.851102000     -4.089184000      3.217595000
C       -3.298401000     -1.865933000      4.031450000
C       -3.201675000     -3.238427000      4.268456000
H       -2.348002000     -4.252716000      1.136186000
H       -3.122492000     -0.276607000      2.601925000
H       -2.767793000     -5.163021000      3.388816000
H       -3.565547000     -1.188998000      4.843647000
H       -3.395211000     -3.641236000      5.263036000
45
11 GS A
N       -0.741592000     -1.407321000      0.153626000
N       -2.679476000     -0.064706000      0.132318000
C       -0.424000000     -0.072263000      0.061285000
H        1.514376000      1.004998000     -0.010180000
C        0.397746000     -2.102502000      0.211430000
H        0.405753000     -3.179634000      0.293926000
H        2.524833000     -1.497672000      0.164667000
C        1.482299000     -1.215133000      0.146828000
C       -4.207194000      1.510064000     -0.928241000
C       -6.308094000      0.492785000      0.569936000
H       -7.125608000      0.090177000      1.157025000
C        0.965074000      0.077692000      0.054246000
H       -3.397648000      1.881108000     -1.546034000
C       -1.605725000      0.680225000      0.030831000
C       -5.036770000     -0.039472000      0.720113000
C       -3.976593000      0.475087000     -0.022369000
C       -6.535619000      1.536130000     -0.317832000
H       -7.531725000      1.947751000     -0.433150000
C       -5.480168000      2.040938000     -1.066301000
H       -5.648562000      2.842300000     -1.776480000
H       -4.857397000     -0.842318000      1.423064000
H       -1.661221000      1.757814000     -0.063215000
B       -2.286776000     -1.634076000      0.240585000
C       -2.871296000     -2.401374000     -1.051859000
C       -2.127164000     -2.516444000     -2.229969000
C       -4.164381000     -2.935271000     -1.065651000
C       -2.641041000     -3.132471000     -3.365461000
C       -4.690409000     -3.550849000     -2.194127000
C       -3.928529000     -3.652572000     -3.351551000
H       -1.117308000     -2.119029000     -2.265790000
H       -4.777019000     -2.875714000     -0.171983000
H       -2.034239000     -3.206744000     -4.262179000
H       -5.697089000     -3.955510000     -2.169549000
H       -4.334395000     -4.135788000     -4.234248000
C       -2.641095000     -2.264691000      1.685708000
C       -2.819533000     -3.642054000      1.842856000
C       -2.653175000     -1.486465000      2.848216000
C       -3.007373000     -4.216960000      3.095303000
C       -2.845827000     -2.047554000      4.103948000
C       -3.024072000     -3.420130000      4.231927000
H       -2.813015000     -4.283579000      0.967551000
H       -2.510973000     -0.411635000      2.775773000
H       -3.142803000     -5.290143000      3.182714000
H       -2.854783000     -1.414280000      4.985041000
H       -3.174904000     -3.863667000      5.210485000
45
11 S1 A
N       -0.788088000     -1.452483000      0.104856000
N       -2.658090000     -0.057471000      0.064998000
C       -0.396213000     -0.128519000     -0.011533000
H        1.621636000      0.822681000     -0.152749000
C        0.306137000     -2.212123000      0.130409000
H        0.255634000     -3.288402000      0.221127000
H        2.474989000     -1.735499000      0.026608000
C        1.453164000     -1.382538000      0.029272000
C       -4.065579000      1.896798000     -0.291658000
C       -6.302320000      0.261975000      0.060240000
H       -7.173779000     -0.368075000      0.199772000
C        1.022666000     -0.070895000     -0.062354000
H       -3.212980000      2.542326000     -0.440479000
C       -1.501871000      0.705932000     -0.046798000
C       -5.048428000     -0.293474000      0.154411000
C       -3.887797000      0.506993000     -0.022909000
C       -6.460784000      1.625256000     -0.210692000
H       -7.453700000      2.055389000     -0.284977000
C       -5.333958000      2.427958000     -0.382176000
H       -5.449986000      3.485481000     -0.592522000
H       -4.931496000     -1.345533000      0.370117000
H       -1.493000000      1.778338000     -0.110119000
B       -2.335652000     -1.620190000      0.216461000
C       -2.917616000     -2.455239000     -1.049904000
C       -2.406249000     -2.208238000     -2.329704000
C       -3.931347000     -3.410781000     -0.951114000
C       -2.877667000     -2.876983000     -3.451903000
C       -4.411941000     -4.090428000     -2.065625000
C       -3.885575000     -3.825797000     -3.322441000
H       -1.614776000     -1.474645000     -2.455553000
H       -4.356236000     -3.641800000      0.021183000
H       -2.455786000     -2.661869000     -4.428365000
H       -5.196691000     -4.831075000     -1.950360000
H       -4.254538000     -4.355399000     -4.194563000
C       -2.702778000     -2.196264000      1.686534000
C       -2.504876000     -3.552187000      1.974069000
C       -3.103120000     -1.380018000      2.748286000
C       -2.702173000     -4.070115000      3.247898000
C       -3.310589000     -1.886716000      4.026663000
C       -3.110687000     -3.236784000      4.282052000
H       -2.187554000     -4.225656000      1.183000000
H       -3.250285000     -0.317055000      2.582847000
H       -2.536355000     -5.126365000      3.434351000
H       -3.622028000     -1.223490000      4.827349000
H       -3.268116000     -3.635858000      5.278463000
45
11 GS B
N       -0.736540000     -1.407124000      0.155730000
N       -2.692561000     -0.057914000      0.136986000
C       -0.425783000     -0.061535000      0.070101000
H        1.510612000      1.026862000      0.010740000
C        0.414244000     -2.095920000      0.216100000
H        0.432580000     -3.171957000      0.293853000
H        2.539433000     -1.470983000      0.179503000
C        1.495795000     -1.196710000      0.158938000
C       -4.213710000      1.516332000     -0.958373000
C       -6.330892000      0.560795000      0.571639000
H       -7.151589000      0.184027000      1.169627000
C        0.967459000      0.096744000      0.069051000
H       -3.401598000      1.862780000     -1.585026000
C       -1.612011000      0.688681000      0.040322000
C       -5.063008000      0.011154000      0.730322000
C       -3.992814000      0.494434000     -0.027576000
C       -6.547151000      1.590552000     -0.341512000
H       -7.536660000      2.013753000     -0.462769000
C       -5.483190000      2.064315000     -1.106262000
H       -5.641604000      2.851392000     -1.833076000
H       -4.897809000     -0.776452000      1.450895000
H       -1.664648000      1.765413000     -0.049702000
B       -2.289906000     -1.647066000      0.243338000
C       -2.875261000     -2.415497000     -1.055630000
C       -2.126785000     -2.538496000     -2.236563000
C       -4.174603000     -2.947213000     -1.074735000
C       -2.640300000     -3.159148000     -3.375250000
C       -4.700725000     -3.566617000     -2.206506000
C       -3.932972000     -3.677319000     -3.364432000
H       -1.116912000     -2.145928000     -2.273577000
H       -4.791902000     -2.883485000     -0.186507000
H       -2.030477000     -3.238550000     -4.268433000
H       -5.708179000     -3.966890000     -2.183346000
H       -4.336562000     -4.162729000     -4.245798000
C       -2.636757000     -2.284028000      1.693977000
C       -2.792291000     -3.669205000      1.851988000
C       -2.659946000     -1.507690000      2.863902000
C       -2.967638000     -4.252177000      3.107470000
C       -2.840569000     -2.076614000      4.123034000
C       -2.995818000     -3.456077000      4.249836000
H       -2.776672000     -4.310729000      0.978535000
H       -2.535307000     -0.432010000      2.797072000
H       -3.083838000     -5.326825000      3.191979000
H       -2.858079000     -1.445257000      5.004365000
H       -3.136510000     -3.903535000      5.227148000
45
11 S1 B
N       -0.778020000     -1.446581000      0.113050000
N       -2.673008000     -0.058056000      0.079006000
C       -0.396862000     -0.106903000     -0.000276000
H        1.618407000      0.861005000     -0.130676000
C        0.329656000     -2.194277000      0.136710000
H        0.295634000     -3.270117000      0.222927000
H        2.496706000     -1.689703000      0.036616000
C        1.472407000     -1.347872000      0.038887000
C       -4.074705000      1.897286000     -0.364708000
C       -6.330292000      0.300236000      0.083981000
H       -7.206143000     -0.311925000      0.263391000
C        1.028092000     -0.037520000     -0.046484000
H       -3.218907000      2.524749000     -0.554447000
C       -1.505993000      0.717032000     -0.037734000
C       -5.078636000     -0.265550000      0.195761000
C       -3.902643000      0.513373000     -0.028431000
C       -6.479900000      1.654716000     -0.255358000
H       -7.468285000      2.089940000     -0.342760000
C       -5.341969000      2.437299000     -0.475736000
H       -5.447779000      3.483175000     -0.738658000
H       -4.974463000     -1.304253000      0.466034000
H       -1.503613000      1.789285000     -0.079375000
B       -2.334264000     -1.634196000      0.227069000
C       -2.917501000     -2.465785000     -1.049623000
C       -2.381575000     -2.241780000     -2.329793000
C       -3.966848000     -3.391509000     -0.964359000
C       -2.860273000     -2.902134000     -3.459553000
C       -4.455876000     -4.062027000     -2.086381000
C       -3.903230000     -3.820070000     -3.341350000
H       -1.565904000     -1.537112000     -2.451265000
H       -4.412265000     -3.608221000      0.000062000
H       -2.417104000     -2.705181000     -4.429494000
H       -5.264160000     -4.776797000     -1.978224000
H       -4.275746000     -4.341688000     -4.215610000
C       -2.690427000     -2.223145000      1.702346000
C       -2.530497000     -3.591859000      1.977435000
C       -3.043722000     -1.403440000      2.785114000
C       -2.720529000     -4.117656000      3.254323000
C       -3.242659000     -1.916985000      4.066920000
C       -3.082848000     -3.279625000      4.307586000
H       -2.249093000     -4.268326000      1.177712000
H       -3.158242000     -0.335788000      2.634348000
H       -2.585295000     -5.179620000      3.426887000
H       -3.515342000     -1.251754000      4.878868000
H       -3.234243000     -3.682587000      5.302457000
45
11 GS A-D3
N       -0.718765000     -1.365654000      0.180511000
N       -2.680930000     -0.068832000      0.169278000
C       -0.429299000     -0.023829000      0.091249000
H        1.487105000      1.089644000      0.016423000
C        0.433029000     -2.040776000      0.231259000
H        0.458159000     -3.117344000      0.309819000
H        2.546944000     -1.392077000      0.178729000
C        1.498937000     -1.131305000      0.165353000
C       -4.271565000      1.436180000     -0.895282000
C       -6.319494000      0.357936000      0.634652000
H       -7.115933000     -0.069091000      1.233029000
C        0.955974000      0.152128000      0.079152000
H       -3.480651000      1.826680000     -1.524915000
C       -1.627609000      0.703602000      0.067815000
C       -5.027163000     -0.119987000      0.783135000
C       -3.995553000      0.425267000      0.023351000
C       -6.594708000      1.377693000     -0.267273000
H       -7.607098000      1.746826000     -0.381749000
C       -5.565843000      1.913499000     -1.030978000
H       -5.771901000      2.696427000     -1.751497000
H       -4.808824000     -0.904936000      1.494856000
H       -1.708760000      1.779870000     -0.020175000
B       -2.254041000     -1.626569000      0.253745000
C       -2.820641000     -2.365515000     -1.058207000
C       -2.052435000     -2.481859000     -2.218935000
C       -4.129319000     -2.856389000     -1.108162000
C       -2.559481000     -3.061882000     -3.376096000
C       -4.648795000     -3.433603000     -2.258947000
C       -3.863262000     -3.539477000     -3.400358000
H       -1.031350000     -2.112903000     -2.222786000
H       -4.757990000     -2.790292000     -0.226478000
H       -1.935769000     -3.140515000     -4.260554000
H       -5.668339000     -3.804880000     -2.265480000
H       -4.264106000     -3.992517000     -4.300840000
C       -2.617280000     -2.281578000      1.679888000
C       -2.887750000     -3.644616000      1.811817000
C       -2.568376000     -1.522559000      2.853484000
C       -3.110753000     -4.225520000      3.055973000
C       -2.794743000     -2.088966000      4.100038000
C       -3.069310000     -3.448020000      4.204973000
H       -2.927533000     -4.267740000      0.924446000
H       -2.354475000     -0.458942000      2.792491000
H       -3.319904000     -5.287823000      3.127354000
H       -2.757108000     -1.472119000      4.991729000
H       -3.248351000     -3.896238000      5.176315000
45
11 S1 A-D3
N       -0.779049000     -1.450815000      0.107487000
N       -2.645956000     -0.043550000      0.049089000
C       -0.380840000     -0.134344000     -0.044476000
H        1.649803000      0.785179000     -0.223758000
C        0.307502000     -2.225737000      0.141758000
H        0.243812000     -3.297034000      0.257324000
H        2.475128000     -1.774979000      0.002670000
C        1.458327000     -1.411645000      0.007555000
C       -4.073881000      1.896773000     -0.279718000
C       -6.282881000      0.228526000      0.104383000
H       -7.145722000     -0.408310000      0.257131000
C        1.038813000     -0.096336000     -0.108330000
H       -3.233283000      2.555730000     -0.436952000
C       -1.480449000      0.707753000     -0.088823000
C       -5.025422000     -0.310786000      0.174995000
C       -3.872724000      0.505699000     -0.019942000
C       -6.461035000      1.592299000     -0.159692000
H       -7.458477000      2.010019000     -0.215512000
C       -5.347148000      2.410787000     -0.346854000
H       -5.484040000      3.466144000     -0.549553000
H       -4.894665000     -1.360192000      0.390024000
H       -1.469026000      1.778303000     -0.187651000
B       -2.322672000     -1.608141000      0.217336000
C       -2.902197000     -2.446236000     -1.043527000
C       -2.380669000     -2.207676000     -2.319127000
C       -3.925744000     -3.389950000     -0.943841000
C       -2.854916000     -2.873405000     -3.441476000
C       -4.409891000     -4.065849000     -2.058406000
C       -3.875304000     -3.809235000     -3.313578000
H       -1.579688000     -1.483106000     -2.438575000
H       -4.356360000     -3.611288000      0.028009000
H       -2.428597000     -2.665756000     -4.417379000
H       -5.205604000     -4.794737000     -1.945603000
H       -4.248729000     -4.334597000     -4.185980000
C       -2.702618000     -2.174880000      1.681088000
C       -2.486532000     -3.526744000      1.971114000
C       -3.145218000     -1.364789000      2.728705000
C       -2.707248000     -4.048795000      3.238789000
C       -3.377218000     -1.876347000      4.000729000
C       -3.158627000     -3.222573000      4.261100000
H       -2.142961000     -4.191950000      1.183971000
H       -3.316691000     -0.307169000      2.554252000
H       -2.531166000     -5.102387000      3.429594000
H       -3.727474000     -1.221293000      4.791698000
H       -3.337723000     -3.625180000      5.252105000
45
11 GS B-D3
N       -0.707458000     -1.351748000      0.181769000
N       -2.690965000     -0.059964000      0.170691000
C       -0.430579000      0.000459000      0.085762000
H        1.479399000      1.129957000      0.004360000
C        0.456785000     -2.017174000      0.234909000
H        0.492759000     -3.091797000      0.316968000
H        2.566352000     -1.342500000      0.176526000
C        1.516513000     -1.093364000      0.162989000
C       -4.312922000      1.420785000     -0.905763000
C       -6.336966000      0.376035000      0.693406000
H       -7.120982000     -0.036020000      1.316577000
C        0.957892000      0.188472000      0.071144000
H       -3.534498000      1.797270000     -1.557095000
C       -1.636868000      0.720331000      0.065486000
C       -5.036381000     -0.095467000      0.832730000
C       -4.016182000      0.431478000      0.036901000
C       -6.632382000      1.373025000     -0.234522000
H       -7.647025000      1.735608000     -0.341377000
C       -5.615067000      1.892754000     -1.032275000
H       -5.835710000      2.655366000     -1.768660000
H       -4.805883000     -0.859875000      1.559846000
H       -1.722000000      1.794939000     -0.021331000
B       -2.247044000     -1.631156000      0.248026000
C       -2.804380000     -2.369255000     -1.073581000
C       -1.998292000     -2.569733000     -2.201966000
C       -4.141988000     -2.785557000     -1.163750000
C       -2.495113000     -3.160614000     -3.364121000
C       -4.652040000     -3.369436000     -2.320393000
C       -3.827455000     -3.560967000     -3.428511000
H       -0.959462000     -2.261156000     -2.178369000
H       -4.799818000     -2.653871000     -0.313312000
H       -1.842859000     -3.305727000     -4.218079000
H       -5.690584000     -3.678564000     -2.357686000
H       -4.218805000     -4.018887000     -4.329556000
C       -2.612376000     -2.293499000      1.674889000
C       -2.951199000     -3.645810000      1.802308000
C       -2.502956000     -1.546341000      2.857952000
C       -3.181451000     -4.227442000      3.050314000
C       -2.735477000     -2.112324000      4.108051000
C       -3.078560000     -3.461296000      4.208288000
H       -3.040022000     -4.258475000      0.913029000
H       -2.236803000     -0.495743000      2.801170000
H       -3.443405000     -5.277475000      3.116921000
H       -2.650799000     -1.506090000      5.002834000
H       -3.262001000     -3.907751000      5.178653000
45
11 S1 B-D3
N       -0.765932000     -1.451083000      0.126159000
N       -2.653209000     -0.044576000      0.067202000
C       -0.374715000     -0.124104000     -0.035071000
H        1.654563000      0.804083000     -0.218961000
C        0.330835000     -2.221156000      0.164183000
H        0.273908000     -3.290708000      0.285716000
H        2.497865000     -1.751466000      0.022309000
C        1.479270000     -1.396525000      0.024843000
C       -4.089331000      1.881763000     -0.369792000
C       -6.303960000      0.238698000      0.130012000
H       -7.166527000     -0.383623000      0.330407000
C        1.049163000     -0.079551000     -0.099166000
H       -3.249776000      2.525818000     -0.576967000
C       -1.479198000      0.713093000     -0.084781000
C       -5.044175000     -0.299838000      0.227258000
C       -3.884105000      0.502480000     -0.024973000
C       -6.483404000      1.587510000     -0.222099000
H       -7.479738000      2.001194000     -0.300678000
C       -5.365359000      2.393355000     -0.467130000
H       -5.501805000      3.432161000     -0.738718000
H       -4.917683000     -1.330518000      0.512646000
H       -1.470892000      1.783638000     -0.169014000
B       -2.314787000     -1.622108000      0.236803000
C       -2.898754000     -2.447406000     -1.035669000
C       -2.359144000     -2.214625000     -2.310402000
C       -3.957227000     -3.360766000     -0.953868000
C       -2.848766000     -2.854740000     -3.446543000
C       -4.457822000     -4.010556000     -2.082257000
C       -3.904747000     -3.759286000     -3.335570000
H       -1.536458000     -1.515318000     -2.418645000
H       -4.402351000     -3.578218000      0.010230000
H       -2.409175000     -2.651280000     -4.416549000
H       -5.277809000     -4.712781000     -1.982203000
H       -4.289329000     -4.262250000     -4.215225000
C       -2.686032000     -2.198596000      1.702958000
C       -2.511347000     -3.563979000      1.978141000
C       -3.079438000     -1.381126000      2.770907000
C       -2.726344000     -4.092469000      3.249378000
C       -3.303397000     -1.897845000      4.047119000
C       -3.127792000     -3.258186000      4.291927000
H       -2.207939000     -4.232323000      1.179450000
H       -3.218428000     -0.318398000      2.608459000
H       -2.585524000     -5.152808000      3.426282000
H       -3.613559000     -1.239129000      4.850607000
H       -3.301438000     -3.663452000      5.281927000
63
12 GS GP
N        1.037527000      1.768005000      9.704292000
N        1.010373000      0.457876000     11.693941000
C        1.921786000      2.265914000     10.648848000
H        3.357725000      3.973053000     10.613517000
C        1.161420000      2.514217000      8.586980000
H        0.583714000      2.300599000      7.694507000
H        2.410902000      4.284155000      8.090634000
C        2.118222000      3.525882000      8.808695000
C       -0.244597000      0.270569000     13.806840000
C        0.808785000     -2.308258000     14.203169000
H        1.224202000     -3.301011000     14.372552000
C        2.606692000      3.371611000     10.113867000
C       -0.785000000      1.692614000     13.677942000
H       -0.659463000      2.010904000     12.635555000
C        1.848531000      1.472259000     11.806528000
C        1.203220000     -1.589431000     13.067400000
C        0.647006000     -0.306289000     12.869498000
C       -0.090795000     -1.775369000     15.121074000
H       -0.387788000     -2.353960000     15.995457000
C       -0.598749000     -0.495502000     14.925762000
H       -1.290190000     -0.076765000     15.656343000
C        3.679924000     -1.849814000     12.712276000
H        3.834853000     -0.771108000     12.855261000
H        4.455090000     -2.216004000     12.023668000
H        3.826380000     -2.340965000     13.686036000
C       -2.285280000      1.799190000     13.998015000
H       -2.635689000      2.820419000     13.792593000
H       -2.491979000      1.591291000     15.057780000
H       -2.874361000      1.106026000     13.384299000
C        0.007255000      2.663984000     14.578782000
H       -0.367218000      3.690286000     14.454036000
H        1.081872000      2.664364000     14.350108000
H       -0.104758000      2.387326000     15.637715000
C        2.276646000     -2.154936000     12.148758000
H        2.191563000     -1.644274000     11.183667000
C        2.122029000     -3.658996000     11.878804000
H        2.853485000     -3.976890000     11.123318000
H        1.119602000     -3.896931000     11.499584000
H        2.300758000     -4.261040000     12.781747000
H        2.392059000      1.656973000     12.732048000
B        0.321283000      0.456744000     10.182055000
C       -1.282590000      0.601989000     10.304070000
C       -1.967492000      1.731194000      9.821007000
C       -2.070762000     -0.424138000     10.863140000
C       -3.361855000      1.827987000      9.869798000
C       -3.464253000     -0.338075000     10.917722000
C       -4.118060000      0.789274000     10.414499000
H       -1.402394000      2.561798000      9.394812000
H       -1.588334000     -1.314281000     11.268993000
H       -3.857414000      2.718369000      9.480755000
H       -4.040154000     -1.154803000     11.354380000
H       -5.205568000      0.858690000     10.450973000
C        0.842442000     -0.778843000      9.251238000
C        2.177787000     -0.800028000      8.794615000
C        0.009661000     -1.819156000      8.805144000
C        2.660468000     -1.808529000      7.959450000
C        0.481787000     -2.834502000      7.965288000
C        1.810285000     -2.836158000      7.540677000
H        2.862160000     -0.002574000      9.093222000
H       -1.039739000     -1.832031000      9.099738000
H        3.698811000     -1.787466000      7.626582000
H       -0.197849000     -3.620493000      7.634211000
H        2.178717000     -3.622399000      6.881021000
63
12 S1 GP
  N        0.82525        1.73241        9.71974
  N        1.02128        0.43537       11.69615
  C        1.72649        2.33386       10.58883
  H        2.89794        4.24956       10.44135
  C        0.72292        2.50595        8.61242
  H        0.09446        2.22291        7.77524
  H        1.67025        4.43907        8.02949
  C        1.55542        3.65035        8.76524
  C        0.19345        0.72540       14.00417
  C        0.22870       -2.07098       14.32966
  H        0.24868       -3.15046       14.47289
  C        2.19467        3.55391        9.99944
  C       -0.05466        2.22698       13.87146
  H        0.16260        2.52638       12.84097
  C        1.86376        1.56923       11.75076
  C        0.59402       -1.55043       13.08960
  C        0.59960       -0.12252       12.90871
  C       -0.11859       -1.25031       15.40065
  H       -0.38380       -1.68405       16.36400
  C       -0.13722        0.13283       15.22080
  H       -0.46504        0.76999       16.04295
  C        2.65911       -2.69234       12.24564
  H        3.19241       -1.73263       12.24723
  H        3.07698       -3.31279       11.44057
  H        2.85123       -3.19104       13.20771
  C       -1.53577        2.57021       14.13148
  H       -1.70869        3.64106       13.94908
  H       -1.82453        2.35775       15.17073
  H       -2.19563        1.99497       13.46895
  C        0.85986        3.04968       14.79825
  H        0.67576        4.12465       14.65894
  H        1.92373        2.85725       14.60200
  H        0.66977        2.81160       15.85481
  C        1.14229       -2.49355       12.03565
  H        1.01591       -2.02455       11.05482
  C        0.43101       -3.85479       11.99060
  H        0.76944       -4.41529       11.10870
  H       -0.65947       -3.74172       11.92975
  H        0.65978       -4.47088       12.87211
  H        2.49332        1.76328       12.60942
  B        0.38467        0.28933       10.17908
  C       -1.21858        0.11068       10.27704
  C       -2.07430        1.22480       10.37107
  C       -1.82934       -1.15718       10.31359
  C       -3.46054        1.08651       10.48362
  C       -3.21320       -1.30964       10.43371
  C       -4.03702       -0.18519       10.51718
  H       -1.64764        2.22919       10.34924
  H       -1.21039       -2.05156       10.23381
  H       -4.09224        1.97354       10.54513
  H       -3.64970       -2.30882       10.45722
  H       -5.11782       -0.29907       10.60593
  C        1.17088       -0.74035        9.18291
  C        2.57078       -0.89107        9.25226
  C        0.52106       -1.37556        8.10908
  C        3.27965       -1.65689        8.32532
  C        1.22170       -2.14382        7.17153
  C        2.60471       -2.29200        7.27814
  H        3.12255       -0.39835       10.05529
  H       -0.55834       -1.26531        7.99618
  H        4.36218       -1.75606        8.41620
  H        0.68265       -2.62354        6.35372
  H        3.15409       -2.88987        6.55018
63
12 GS A
N        0.980661000      1.782874000      9.695440000
N        1.063354000      0.500893000     11.680463000
C        1.867329000      2.317219000     10.600461000
H        3.241790000      4.054028000     10.508918000
C        1.049690000      2.507333000      8.572226000
H        0.453959000      2.270164000      7.703312000
H        2.218522000      4.298746000      8.016465000
C        1.973515000      3.545669000      8.750766000
C       -0.164029000      0.380201000     13.789760000
C        0.843448000     -2.188654000     14.237598000
H        1.243414000     -3.178196000     14.428764000
C        2.499800000      3.426886000     10.038643000
C       -0.692363000      1.792848000     13.627894000
H       -0.478503000      2.124075000     12.610905000
C        1.851973000      1.539512000     11.769038000
C        1.236603000     -1.507373000     13.088357000
C        0.708697000     -0.227512000     12.867720000
C       -0.030654000     -1.620183000     15.146156000
H       -0.323461000     -2.166714000     16.035700000
C       -0.517857000     -0.343993000     14.924404000
H       -1.186810000      0.103057000     15.650714000
C        3.611454000     -2.266219000     12.876781000
H        3.969670000     -1.296207000     13.229614000
H        4.357005000     -2.675394000     12.190333000
H        3.548781000     -2.934353000     13.739849000
C       -2.206515000      1.878534000     13.806130000
H       -2.541283000      2.901007000     13.616629000
H       -2.510834000      1.617456000     14.822643000
H       -2.721257000      1.217122000     13.108561000
C        0.014152000      2.743592000     14.597131000
H       -0.335787000      3.767549000     14.446371000
H        1.098467000      2.732781000     14.465684000
H       -0.194743000      2.464466000     15.633373000
C        2.259786000     -2.140446000     12.172684000
H        2.394365000     -1.480952000     11.317559000
C        1.795416000     -3.491651000     11.635155000
H        2.537720000     -3.892251000     10.940862000
H        0.850834000     -3.397779000     11.096458000
H        1.662546000     -4.219903000     12.439259000
H        2.397700000      1.763053000     12.678447000
B        0.345663000      0.450625000     10.208971000
C       -1.254031000      0.507089000     10.371470000
C       -2.006557000      1.599922000      9.936175000
C       -1.961713000     -0.568123000     10.923516000
C       -3.394353000      1.617874000     10.026486000
C       -3.346620000     -0.562066000     11.019494000
C       -4.071330000      0.532921000     10.564961000
H       -1.502409000      2.463028000      9.512898000
H       -1.420797000     -1.436651000     11.285904000
H       -3.947262000      2.482528000      9.674635000
H       -3.862417000     -1.414351000     11.449263000
H       -5.153716000      0.541060000     10.634614000
C        0.897285000     -0.755755000      9.271566000
C        2.255728000     -0.809341000      8.933234000
C        0.069957000     -1.720402000      8.695560000
C        2.767957000     -1.787048000      8.094010000
C        0.568912000     -2.702268000      7.844174000
C        1.921680000     -2.744208000      7.544957000
H        2.937047000     -0.064013000      9.335746000
H       -0.993863000     -1.705987000      8.904226000
H        3.827477000     -1.800510000      7.860486000
H       -0.105609000     -3.434166000      7.411946000
H        2.315106000     -3.508899000      6.883769000
63
12 S1 A
N        1.112142000      1.720076000      9.775043000
N        1.098935000      0.411958000     11.739338000
C        1.894706000      2.313060000     10.736676000
H        3.158881000      4.158158000     10.688651000
C        1.193965000      2.447968000      8.642742000
H        0.671456000      2.163077000      7.742081000
H        2.282353000      4.304119000      8.135216000
C        2.036046000      3.551417000      8.869605000
C        0.010987000      0.516061000     13.934083000
C        0.311229000     -2.275095000     14.134618000
H        0.426695000     -3.345601000     14.243339000
C        2.492300000      3.477641000     10.182028000
C       -0.363940000      1.977689000     13.815031000
H       -0.020372000      2.341523000     12.847018000
C        1.846084000      1.576956000     11.916616000
C        0.768565000     -1.653968000     12.988815000
C        0.625487000     -0.224837000     12.866197000
C       -0.247481000     -1.547535000     15.176341000
H       -0.577642000     -2.053721000     16.075580000
C       -0.390341000     -0.167795000     15.063480000
H       -0.876205000      0.375408000     15.866058000
C        3.051965000     -2.263507000     12.214124000
H        3.339442000     -1.210994000     12.209746000
H        3.616693000     -2.774068000     11.430717000
H        3.331357000     -2.695678000     13.178782000
C       -1.884778000      2.149678000     13.844179000
H       -2.139027000      3.201098000     13.689036000
H       -2.305249000      1.842254000     14.804918000
H       -2.360037000      1.563901000     13.055403000
C        0.303234000      2.826135000     14.897109000
H        0.040323000      3.877778000     14.761811000
H        1.391435000      2.740667000     14.863886000
H       -0.025997000      2.526405000     15.895301000
C        1.547565000     -2.431561000     11.965075000
H        1.342955000     -1.990334000     10.989197000
C        1.177027000     -3.906662000     11.889201000
H        1.678297000     -4.358810000     11.031025000
H        0.101169000     -4.048339000     11.764236000
H        1.492779000     -4.460114000     12.777197000
H        2.395785000      1.755802000     12.827573000
B        0.464384000      0.381664000     10.216536000
C       -1.145386000      0.458282000     10.355956000
C       -1.867994000      1.594199000      9.979803000
C       -1.883605000     -0.611443000     10.875377000
C       -3.251951000      1.658697000     10.103138000
C       -3.264471000     -0.557484000     11.011471000
C       -3.957925000      0.581497000     10.619805000
H       -1.340674000      2.454214000      9.579798000
H       -1.371803000     -1.519325000     11.182031000
H       -3.779414000      2.556345000      9.797422000
H       -3.801719000     -1.407695000     11.418684000
H       -5.036985000      0.628044000     10.719533000
C        1.001626000     -0.767657000      9.200522000
C        2.370927000     -0.840685000      8.903253000
C        0.162199000     -1.657703000      8.525193000
C        2.880678000     -1.778359000      8.018882000
C        0.660245000     -2.597576000      7.629054000
C        2.023104000     -2.666203000      7.377124000
H        3.055997000     -0.151985000      9.389380000
H       -0.907109000     -1.619293000      8.701905000
H        3.946899000     -1.815685000      7.820873000
H       -0.019342000     -3.276795000      7.124963000
H        2.416029000     -3.399170000      6.680613000
63
12 GS B
N        0.984688000      1.784745000      9.682129000
N        1.047954000      0.491083000     11.684964000
C        1.874619000      2.309421000     10.601256000
H        3.262885000      4.040434000     10.525180000
C        1.068515000      2.520395000      8.559293000
H        0.479046000      2.294757000      7.684659000
H        2.257605000      4.308964000      8.025109000
C        2.001990000      3.553697000      8.752032000
C       -0.168358000      0.361826000     13.821431000
C        0.861316000     -2.208524000     14.263673000
H        1.268570000     -3.193469000     14.454798000
C        2.520279000      3.421643000     10.046976000
C       -0.710185000      1.781830000     13.673728000
H       -0.514860000      2.119555000     12.657569000
C        1.849829000      1.526681000     11.769410000
C        1.242944000     -1.524286000     13.106584000
C        0.701211000     -0.243290000     12.884835000
C       -0.011032000     -1.644344000     15.182030000
H       -0.292755000     -2.191880000     16.073541000
C       -0.508027000     -0.367315000     14.963098000
H       -1.170390000      0.074827000     15.696285000
C        3.655701000     -2.215195000     12.877914000
H        3.984764000     -1.223539000     13.195755000
H        4.404259000     -2.616682000     12.191019000
H        3.631508000     -2.858402000     13.760628000
C       -2.232099000      1.863918000     13.875852000
H       -2.573357000      2.883102000     13.683380000
H       -2.521541000      1.609635000     14.897531000
H       -2.755142000      1.196405000     13.192007000
C        0.011702000      2.743399000     14.637786000
H       -0.347930000      3.764350000     14.493017000
H        1.092567000      2.740971000     14.484836000
H       -0.174236000      2.464423000     15.677546000
C        2.279341000     -2.156787000     12.188843000
H        2.381711000     -1.522292000     11.313314000
C        1.854396000     -3.548066000     11.693831000
H        2.597997000     -3.939001000     10.996613000
H        0.897191000     -3.505368000     11.172905000
H        1.764458000     -4.260224000     12.516951000
H        2.400668000      1.747199000     12.674880000
B        0.327207000      0.447778000     10.181975000
C       -1.279132000      0.525097000     10.332427000
C       -2.015380000      1.633123000      9.890183000
C       -2.014624000     -0.541739000     10.877212000
C       -3.408252000      1.672303000      9.964482000
C       -3.404640000     -0.514824000     10.957655000
C       -4.110566000      0.594162000     10.494541000
H       -1.497414000      2.490059000      9.475747000
H       -1.495203000     -1.418157000     11.246701000
H       -3.942587000      2.546002000      9.608835000
H       -3.937294000     -1.359145000     11.380328000
H       -5.192603000      0.618304000     10.551661000
C        0.881876000     -0.765001000      9.241364000
C        2.239913000     -0.808201000      8.877629000
C        0.056291000     -1.749219000      8.682697000
C        2.750061000     -1.786423000      8.030350000
C        0.553234000     -2.733356000      7.825541000
C        1.904702000     -2.760250000      7.499341000
H        2.921627000     -0.056461000      9.261903000
H       -1.002691000     -1.750240000      8.905966000
H        3.804751000     -1.787502000      7.778800000
H       -0.119978000     -3.475490000      7.411141000
H        2.295589000     -3.522873000      6.835613000
63
12 S1 B
N        1.028726000      1.801977000      9.816167000
N        1.141205000      0.468267000     11.738972000
C        2.062568000      2.228863000     10.601487000
H        3.611757000      3.784868000     10.244273000
C        1.099498000      2.437495000      8.566256000
H        0.384154000      2.217041000      7.792306000
H        2.432222000      3.997043000      7.810112000
C        2.143437000      3.324171000      8.602695000
C       -0.113623000      0.453927000     13.851837000
C        0.622604000     -2.223084000     14.246905000
H        0.901644000     -3.257768000     14.407530000
C        2.771316000      3.210156000      9.887755000
C       -0.552620000      1.899231000     13.663994000
H       -0.246848000      2.211885000     12.667423000
C        2.100294000      1.463309000     11.805170000
C        1.091859000     -1.551617000     13.115592000
C        0.710179000     -0.209497000     12.916087000
C       -0.186140000     -1.581085000     15.175295000
H       -0.537635000     -2.113450000     16.051404000
C       -0.541758000     -0.251762000     14.977512000
H       -1.174444000      0.240820000     15.706127000
C        3.281765000     -2.793239000     12.824495000
H        3.813405000     -1.987090000     13.334155000
H        3.954464000     -3.231640000     12.083706000
H        3.053361000     -3.565004000     13.562950000
C       -2.079916000      2.054416000     13.738925000
H       -2.361119000      3.082808000     13.500653000
H       -2.459283000      1.831096000     14.738447000
H       -2.573266000      1.394603000     13.027002000
C        0.141808000      2.823193000     14.678640000
H       -0.151215000      3.862231000     14.509852000
H        1.227895000      2.756335000     14.594363000
H       -0.136187000      2.556970000     15.701745000
C        2.009028000     -2.270988000     12.139769000
H        2.319344000     -1.538221000     11.398859000
C        1.279387000     -3.403984000     11.401576000
H        1.942556000     -3.870134000     10.669654000
H        0.405033000     -3.030408000     10.868011000
H        0.947528000     -4.176890000     12.098939000
H        2.743042000      1.599195000     12.658112000
B        0.372070000      0.524157000     10.376627000
C       -1.233021000      0.534475000     10.505183000
C       -2.002032000      1.635441000     10.106046000
C       -1.917266000     -0.576209000     11.019733000
C       -3.392517000      1.631168000     10.214558000
C       -3.303748000     -0.589697000     11.138069000
C       -4.049429000      0.516331000     10.728749000
H       -1.507920000      2.517855000      9.717188000
H       -1.357434000     -1.447163000     11.340881000
H       -3.961456000      2.498746000      9.900328000
H       -3.803911000     -1.460061000     11.546747000
H       -5.129777000      0.507642000     10.812404000
C        0.881031000     -0.582766000      9.232139000
C        2.272327000     -0.718366000      8.996124000
C        0.002160000     -1.371723000      8.464998000
C        2.767268000     -1.733196000      8.193003000
C        0.492475000     -2.380152000      7.653071000
C        1.877314000     -2.570431000      7.519437000
H        2.960806000     -0.040431000      9.484784000
H       -1.065678000     -1.239580000      8.568425000
H        3.834856000     -1.857730000      8.066235000
H       -0.192232000     -3.034681000      7.128413000
H        2.252591000     -3.351581000      6.870500000
63
12 GS A-D3
N        0.977556000      1.798897000      9.705858000
N        1.091263000      0.510636000     11.676995000
C        1.881890000      2.327923000     10.597871000
H        3.257560000      4.061608000     10.485161000
C        1.028146000      2.523684000      8.582517000
H        0.414988000      2.287152000      7.725810000
H        2.196914000      4.310066000      8.008613000
C        1.960758000      3.557223000      8.745955000
C       -0.175461000      0.391080000     13.753378000
C        0.799449000     -2.190774000     14.203524000
H        1.182781000     -3.187118000     14.393278000
C        2.506173000      3.437155000     10.026483000
C       -0.691547000      1.803987000     13.569862000
H       -0.466991000      2.120666000     12.550466000
C        1.883954000      1.545312000     11.763484000
C        1.223214000     -1.503639000     13.068995000
C        0.716253000     -0.217299000     12.853276000
C       -0.086951000     -1.617898000     15.098241000
H       -0.403815000     -2.168037000     15.977196000
C       -0.559398000     -0.335459000     14.876044000
H       -1.242316000      0.111453000     15.589201000
C        3.576505000     -2.330889000     12.875864000
H        3.954932000     -1.384853000     13.270236000
H        4.322003000     -2.737129000     12.187699000
H        3.476750000     -3.027830000     13.712172000
C       -2.206085000      1.900509000     13.729384000
H       -2.534219000      2.919599000     13.512603000
H       -2.522988000      1.662234000     14.747549000
H       -2.712781000      1.225995000     13.039278000
C        0.016826000      2.757540000     14.533246000
H       -0.323479000      3.783105000     14.372161000
H        1.101400000      2.734693000     14.405485000
H       -0.198959000      2.486706000     15.570348000
C        2.244082000     -2.136436000     12.153299000
H        2.416732000     -1.451591000     11.325758000
C        1.740521000     -3.448271000     11.558586000
H        2.477275000     -3.848954000     10.858768000
H        0.809212000     -3.296748000     11.010321000
H        1.568288000     -4.198787000     12.334159000
H        2.437851000      1.764183000     12.668823000
B        0.359376000      0.463638000     10.222502000
C       -1.233302000      0.498439000     10.414822000
C       -2.009387000      1.584573000     10.008744000
C       -1.907813000     -0.590508000     10.979916000
C       -3.394418000      1.580804000     10.134189000
C       -3.289283000     -0.606118000     11.110737000
C       -4.040891000      0.480894000     10.680494000
H       -1.525670000      2.457568000      9.581827000
H       -1.340996000     -1.449278000     11.325419000
H       -3.969147000      2.440085000      9.805226000
H       -3.781210000     -1.467136000     11.550726000
H       -5.120941000      0.473048000     10.779094000
C        0.914954000     -0.738639000      9.289599000
C        2.277176000     -0.788061000      8.969297000
C        0.096162000     -1.709596000      8.714554000
C        2.803537000     -1.773567000      8.149041000
C        0.609551000     -2.699549000      7.881462000
C        1.966558000     -2.740173000      7.601212000
H        2.948229000     -0.036071000      9.376810000
H       -0.969599000     -1.696336000      8.913487000
H        3.866293000     -1.788056000      7.931117000
H       -0.056005000     -3.440392000      7.450799000
H        2.371233000     -3.512718000      6.956264000
63
12 S1 A-D3
N        1.142001000      1.725652000      9.791491000
N        1.125547000      0.402444000     11.737730000
C        1.926586000      2.308816000     10.756285000
H        3.194244000      4.150959000     10.716377000
C        1.224229000      2.457163000      8.661027000
H        0.698472000      2.173875000      7.761896000
H        2.318989000      4.312074000      8.163202000
C        2.069483000      3.556287000      8.893356000
C       -0.023409000      0.496022000     13.895385000
C        0.280807000     -2.295802000     14.092233000
H        0.390408000     -3.367092000     14.197657000
C        2.525755000      3.474588000     10.206713000
C       -0.402849000      1.952775000     13.753546000
H       -0.052697000      2.303940000     12.783222000
C        1.874889000      1.562254000     11.930366000
C        0.762230000     -1.667675000     12.960378000
C        0.624891000     -0.238919000     12.848491000
C       -0.301891000     -1.571477000     15.123734000
H       -0.650625000     -2.081878000     16.013536000
C       -0.450763000     -0.191511000     15.012636000
H       -0.962081000      0.346224000     15.802975000
C        3.043899000     -2.193137000     12.114694000
H        3.281108000     -1.129065000     12.081330000
H        3.597661000     -2.690628000     11.315513000
H        3.378199000     -2.597445000     13.073878000
C       -1.924019000      2.114326000     13.762497000
H       -2.183946000      3.159299000     13.577019000
H       -2.353062000      1.827692000     14.725805000
H       -2.383446000      1.505409000     12.982651000
C        0.251078000      2.815512000     14.831081000
H       -0.015243000      3.864564000     14.683323000
H        1.339676000      2.733203000     14.806105000
H       -0.085225000      2.521973000     15.828840000
C        1.540592000     -2.430148000     11.928056000
H        1.281876000     -2.013447000     10.953585000
C        1.228007000     -3.918085000     11.882506000
H        1.720931000     -4.360150000     11.014449000
H        0.154976000     -4.101605000     11.791511000
H        1.591506000     -4.444946000     12.768613000
H        2.410175000      1.736258000     12.850441000
B        0.484052000      0.395358000     10.227455000
C       -1.119726000      0.485834000     10.390519000
C       -1.838314000      1.630965000     10.039674000
C       -1.851228000     -0.581382000     10.922652000
C       -3.218016000      1.705926000     10.198433000
C       -3.227218000     -0.516475000     11.095308000
C       -3.919685000      0.631110000     10.726517000
H       -1.310380000      2.488948000      9.636112000
H       -1.336704000     -1.494296000     11.209347000
H       -3.745284000      2.611055000      9.915504000
H       -3.761062000     -1.363568000     11.513074000
H       -4.995157000      0.687106000     10.855062000
C        1.001642000     -0.758140000      9.214546000
C        2.370863000     -0.840667000      8.921328000
C        0.157397000     -1.662244000      8.565105000
C        2.878645000     -1.809063000      8.070469000
C        0.653962000     -2.632815000      7.702494000
C        2.018089000     -2.715567000      7.458741000
H        3.054163000     -0.139380000      9.391475000
H       -0.911332000     -1.614170000      8.742728000
H        3.945160000     -1.859268000      7.877636000
H       -0.026113000     -3.326707000      7.219766000
H        2.409784000     -3.474761000      6.790314000
63
12 GS B-D3
N        0.975576000      1.812854000      9.693559000
N        1.091975000      0.519524000     11.677693000
C        1.896131000      2.333914000     10.586140000
H        3.291685000      4.054574000     10.460218000
C        1.030050000      2.540143000      8.565006000
H        0.410803000      2.310187000      7.712668000
H        2.213396000      4.321026000      7.990301000
C        1.975217000      3.569030000      8.726316000
C       -0.188025000      0.381912000     13.760688000
C        0.812984000     -2.200053000     14.209491000
H        1.202181000     -3.192815000     14.398059000
C        2.531586000      3.438671000     10.006737000
C       -0.716317000      1.800329000     13.580790000
H       -0.510217000      2.116177000     12.559793000
C        1.899996000      1.549646000     11.753908000
C        1.241294000     -1.501221000     13.077859000
C        0.719811000     -0.215810000     12.861135000
C       -0.088479000     -1.638549000     15.101966000
H       -0.406262000     -2.195142000     15.975520000
C       -0.573294000     -0.355492000     14.881079000
H       -1.262266000      0.080594000     15.592830000
C        3.604253000     -2.365025000     12.902765000
H        3.985970000     -1.437067000     13.333729000
H        4.355123000     -2.755222000     12.211973000
H        3.485987000     -3.088599000     13.712241000
C       -2.237955000      1.898130000     13.763377000
H       -2.570648000      2.911408000     13.529883000
H       -2.539471000      1.681660000     14.790155000
H       -2.752875000      1.209708000     13.096015000
C        0.010552000      2.765929000     14.534057000
H       -0.339001000      3.788780000     14.378851000
H        1.091293000      2.748594000     14.381316000
H       -0.180669000      2.494650000     15.575039000
C        2.277779000     -2.127961000     12.161635000
H        2.478743000     -1.425830000     11.358707000
C        1.761640000     -3.421555000     11.515643000
H        2.499033000     -3.807631000     10.809476000
H        0.838723000     -3.239577000     10.965357000
H        1.573129000     -4.192031000     12.266376000
H        2.465843000      1.765273000     12.650754000
B        0.349146000      0.472627000     10.210224000
C       -1.246845000      0.510849000     10.407082000
C       -2.025469000      1.602256000     10.004888000
C       -1.924382000     -0.581070000     10.973847000
C       -3.414614000      1.601152000     10.136632000
C       -3.309432000     -0.595248000     11.109359000
C       -4.063424000      0.497659000     10.683518000
H       -1.543297000      2.475255000      9.580316000
H       -1.359032000     -1.440046000     11.315836000
H       -3.988170000      2.462389000      9.813435000
H       -3.800782000     -1.455483000     11.549181000
H       -5.142190000      0.491571000     10.786015000
C        0.908157000     -0.736650000      9.279369000
C        2.276923000     -0.794368000      8.967277000
C        0.089357000     -1.714392000      8.704183000
C        2.808245000     -1.793637000      8.159641000
C        0.607348000     -2.718323000      7.883236000
C        1.970895000     -2.767603000      7.614401000
H        2.947205000     -0.042163000      9.370826000
H       -0.976113000     -1.699899000      8.894152000
H        3.872117000     -1.814554000      7.951794000
H       -0.056844000     -3.461514000      7.456787000
H        2.378613000     -3.549397000      6.984179000
63
12 S1 B-D3
N        1.028726000      1.801977000      9.816167000
N        1.141205000      0.468267000     11.738972000
C        2.062568000      2.228863000     10.601487000
H        3.611757000      3.784868000     10.244273000
C        1.099498000      2.437495000      8.566256000
H        0.384154000      2.217041000      7.792306000
H        2.432222000      3.997043000      7.810112000
C        2.143437000      3.324171000      8.602695000
C       -0.113623000      0.453927000     13.851837000
C        0.622604000     -2.223084000     14.246905000
H        0.901644000     -3.257768000     14.407530000
C        2.771316000      3.210156000      9.887755000
C       -0.552620000      1.899231000     13.663994000
H       -0.246848000      2.211885000     12.667423000
C        2.100294000      1.463309000     11.805170000
C        1.091859000     -1.551617000     13.115592000
C        0.710179000     -0.209497000     12.916087000
C       -0.186140000     -1.581085000     15.175295000
H       -0.537635000     -2.113450000     16.051404000
C       -0.541758000     -0.251762000     14.977512000
H       -1.174444000      0.240820000     15.706127000
C        3.281765000     -2.793239000     12.824495000
H        3.813405000     -1.987090000     13.334155000
H        3.954464000     -3.231640000     12.083706000
H        3.053361000     -3.565004000     13.562950000
C       -2.079916000      2.054416000     13.738925000
H       -2.361119000      3.082808000     13.500653000
H       -2.459283000      1.831096000     14.738447000
H       -2.573266000      1.394603000     13.027002000
C        0.141808000      2.823193000     14.678640000
H       -0.151215000      3.862231000     14.509852000
H        1.227895000      2.756335000     14.594363000
H       -0.136187000      2.556970000     15.701745000
C        2.009028000     -2.270988000     12.139769000
H        2.319344000     -1.538221000     11.398859000
C        1.279387000     -3.403984000     11.401576000
H        1.942556000     -3.870134000     10.669654000
H        0.405033000     -3.030408000     10.868011000
H        0.947528000     -4.176890000     12.098939000
H        2.743042000      1.599195000     12.658112000
B        0.372070000      0.524157000     10.376627000
C       -1.233021000      0.534475000     10.505183000
C       -2.002032000      1.635441000     10.106046000
C       -1.917266000     -0.576209000     11.019733000
C       -3.392517000      1.631168000     10.214558000
C       -3.303748000     -0.589697000     11.138069000
C       -4.049429000      0.516331000     10.728749000
H       -1.507920000      2.517855000      9.717188000
H       -1.357434000     -1.447163000     11.340881000
H       -3.961456000      2.498746000      9.900328000
H       -3.803911000     -1.460061000     11.546747000
H       -5.129777000      0.507642000     10.812404000
C        0.881031000     -0.582766000      9.232139000
C        2.272327000     -0.718366000      8.996124000
C        0.002160000     -1.371723000      8.464998000
C        2.767268000     -1.733196000      8.193003000
C        0.492475000     -2.380152000      7.653071000
C        1.877314000     -2.570431000      7.519437000
H        2.960806000     -0.040431000      9.484784000
H       -1.065678000     -1.239580000      8.568425000
H        3.834856000     -1.857730000      8.066235000
H       -0.192232000     -3.034681000      7.128413000
H        2.252591000     -3.351581000      6.870500000





























































