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131
TS41B, -2036.895114, -516.92i
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C        0.638579000     -2.045267000     -3.650029000
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C        1.655986000     -2.924574000     -1.789736000
Zr       1.379505000     -0.378311000     -1.962170000
C        3.344611000      0.729716000     -3.060236000
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TS12, -1673.599399, -291.1i
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TS22, -2066.518474, -288.46i
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118
P22, -2066.542282
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H       -7.980999000     -6.078696000     -1.456260000
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148
C32, -2459.446217
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148
TS32, -2459.433674, -279.98i
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148
P32, -2459.461385
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H       -6.513660000     -2.221874000      9.598735000

C42, -2852.355766
178
symmetry c1
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C       -3.580273000     -2.514401000      0.087762000
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Zr      -2.808667000     -0.306891000     -0.656530000
C       -4.760943000      0.561618000      0.722423000
C       -5.197205000      0.014035000     -0.555553000
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148
TS42B, -2459.442751, -501.5i
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H       -2.527087000     -3.828365000     -2.095191000
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C        1.683375000      3.046839000     -0.945247000
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H        1.544018000      1.906328000     -2.783327000
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H        0.462506000      4.178998000     -2.326049000
H       -0.451266000      3.299684000     -1.107773000
C        0.312168000      5.187503000     -0.421841000
H        0.381289000      4.931821000      0.646798000
H        1.150014000      5.866882000     -0.626615000
C       -0.998912000      5.933841000     -0.678430000
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H       -1.074166000      6.178577000     -1.748320000
C       -1.140568000      7.215519000      0.144027000
H       -1.057920000      6.972462000      1.214248000
H       -0.295630000      7.883447000     -0.079094000
C       -2.452388000      7.961496000     -0.105253000
H       -3.299253000      7.294541000      0.117812000
H       -2.533796000      8.205415000     -1.174975000
C        2.160094000     -0.772190000     -1.325804000
C        2.687181000      0.675003000     -1.412452000
H        3.027651000     -1.447819000     -1.386868000
H        1.561722000     -1.003613000     -2.216498000
H        3.151078000      0.928479000     -0.447775000
C        3.798406000      0.728553000     -2.484328000
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H        3.953838000      1.773185000     -2.777433000
C        5.147196000      0.140603000     -2.063693000
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H        5.036042000     -0.909034000     -1.751455000
C        6.203765000      0.211950000     -3.168622000
H        6.323723000      1.257966000     -3.486616000
H        5.842131000     -0.333731000     -4.052778000
C        7.563263000     -0.348304000     -2.747860000
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H        7.443487000     -1.394907000     -2.429233000
C        8.619635000     -0.274394000     -3.851509000
H        8.737768000      0.771643000     -4.171137000
H        8.260664000     -0.822224000     -4.735607000
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H        0.957488000     -3.141167000     -1.038972000
H       -0.121058000     -0.160067000     -0.238585000
C        1.823022000     -0.701130000      1.252787000
H        1.795796000      0.392772000      1.230288000
H        1.101383000     -1.026180000      2.010744000
C        3.229409000     -1.177738000      1.669122000
H        3.253723000     -2.276057000      1.672094000
H        3.968896000     -0.853246000      0.925768000
C        3.632881000     -0.649212000      3.047350000
H        2.893784000     -0.975605000      3.794547000
H        3.597209000      0.449923000      3.041405000
C        5.026268000     -1.109956000      3.479306000
H        5.062171000     -2.209390000      3.479173000
H        5.764123000     -0.781711000      2.732750000
C        5.435966000     -0.589822000      4.858347000
H        4.697860000     -0.918154000      5.605501000
H        5.399156000      0.509708000      4.858031000
C       -2.589488000      9.243678000      0.716967000
H       -1.744055000      9.911072000      0.492800000
H       -2.506703000      9.000989000      1.787215000
C       -3.900624000      9.991691000      0.469819000
H       -3.982074000     10.235318000     -0.599122000
H       -4.745912000      9.324912000      0.693768000
C       -4.027324000     11.270448000      1.295041000
H       -4.975154000     11.783094000      1.096343000
H       -3.984427000     11.055544000      2.369917000
H       -3.215917000     11.972118000      1.066325000
C        9.980520000     -0.830563000     -3.430199000
H        9.863530000     -1.876986000     -3.110091000
H       10.340053000     -0.282397000     -2.546365000
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H       10.678997000     -1.304782000     -5.415827000
H       11.154388000      0.288940000     -4.852585000
C       12.393753000     -1.312508000     -4.103594000
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H       13.128388000     -1.245622000     -4.913784000
H       12.795256000     -0.760663000     -3.244785000
C        6.829704000     -1.048980000      5.289285000
H        6.867463000     -2.148644000      5.288390000
H        7.568036000     -0.720251000      4.542790000
C        7.242397000     -0.531380000      6.668278000
H        6.504599000     -0.860152000      7.414171000
H        7.205101000      0.567352000      6.668522000
C        8.635128000     -0.994486000      7.090028000
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H        8.693782000     -2.088923000      7.133376000
H        9.399334000     -0.650313000      6.382530000
148
P42B, -2459.452823
C       -3.366516000     -1.598960000     -1.638835000
C       -2.286027000     -2.452287000     -2.026883000
C       -1.242872000     -1.649949000     -2.576421000
C       -1.646540000     -0.300924000     -2.508624000
C       -2.939635000     -0.264881000     -1.920822000
Zr      -1.521438000     -1.162868000     -0.124078000
C       -2.825556000     -2.715705000      1.317874000
C       -3.692235000     -1.761400000      0.652488000
C       -3.459473000     -0.477046000      1.302278000
C       -2.450787000     -0.638937000      2.319837000
C       -2.062908000     -2.030113000      2.336728000
C       -2.520202000     -4.085423000      1.072450000
C       -1.609829000     -4.736466000      1.885970000
C       -0.948660000     -4.076546000      2.946825000
C       -1.161750000     -2.729800000      3.167859000
H       -1.085532000      0.559549000     -2.847495000
H       -3.042344000     -4.634461000      0.298519000
H       -1.414277000     -5.791723000      1.715807000
H       -0.653731000     -2.212846000      3.977802000
H       -0.270697000     -4.633686000      3.586624000
C       -3.956796000      0.832657000      1.062426000
C       -3.529439000      1.879960000      1.859016000
C       -2.581207000      1.694957000      2.884687000
C       -2.027788000      0.449525000      3.108775000
H       -4.708757000      1.005242000      0.302829000
H       -3.941356000      2.870827000      1.689954000
H       -2.278093000      2.540754000      3.494604000
H       -1.292220000      0.302764000      3.895085000
H       -0.318634000     -2.020999000     -3.002486000
H       -3.506785000      0.635067000     -1.726291000
H       -2.278131000     -3.532431000     -1.944713000
C       -4.483832000     -1.974399000     -0.655997000
C       -5.010173000     -3.404881000     -0.845936000
C       -5.058530000     -3.988093000     -2.116684000
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C       -5.636528000     -5.243845000     -2.303946000
H       -4.657737000     -3.456340000     -2.975521000
C       -6.160279000     -5.350679000      0.042845000
H       -5.573510000     -3.657144000      1.222314000
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C       -8.113182000      0.382662000     -1.042102000
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H        4.188652000      2.927883000     -1.312096000
H        3.295615000      3.574886000     -2.701691000
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C        2.011058000      2.753790000     -1.141622000
H        0.928587000      0.921073000     -1.287430000
H        1.744623000      1.359529000     -2.781277000
H        2.058534000      2.677177000     -0.041769000
C        0.741923000      3.551882000     -1.488217000
H        0.684055000      3.671303000     -2.581638000
H       -0.133091000      2.951029000     -1.197239000
C        0.624325000      4.925954000     -0.824719000
H        0.761241000      4.818208000      0.262167000
H        1.431347000      5.585394000     -1.170564000
C       -0.718906000      5.606092000     -1.098108000
H       -1.533468000      4.958388000     -0.738422000
H       -0.863981000      5.699576000     -2.184768000
C       -0.847654000      6.986246000     -0.451660000
H       -0.693860000      6.895431000      0.634230000
H       -0.038188000      7.634805000     -0.817727000
C       -2.194119000      7.661486000     -0.717074000
H       -3.004921000      7.013199000     -0.350652000
H       -2.347215000      7.751716000     -1.802884000
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C        3.021623000      0.342737000     -1.355229000
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H        1.965358000     -1.458885000     -1.955870000
H        3.533067000      0.704519000     -0.450649000
C        4.069508000      0.271969000     -2.484861000
H        3.646774000     -0.303342000     -3.323604000
H        4.231619000      1.282565000     -2.876300000
C        5.424997000     -0.317004000     -2.087781000
H        5.842952000      0.270493000     -1.256283000
H        5.307364000     -1.342367000     -1.705518000
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H        6.014390000     -0.926519000     -4.074345000
C        7.793547000     -0.910228000     -2.849824000
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C        8.799739000     -0.927557000     -4.001675000
H        8.928889000      0.095140000     -4.386022000
H        8.387354000     -1.514562000     -4.835920000
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H        1.985292000      0.491214000      1.218859000
H        1.199731000     -0.775004000      2.165659000
C        3.346478000     -1.000710000      2.006045000
H        3.350701000     -2.086099000      2.175904000
H        4.142496000     -0.795035000      1.279265000
C        3.651390000     -0.271339000      3.315606000
H        2.851799000     -0.477363000      4.042709000
H        3.633446000      0.814065000      3.139906000
C        4.999835000     -0.667088000      3.920252000
H        5.018257000     -1.753722000      4.089986000
H        5.798874000     -0.458886000      3.193800000
C        5.307692000      0.056191000      5.232615000
H        4.507814000     -0.151922000      5.958990000
H        5.287787000      1.142822000      5.062075000
C       -2.322347000      9.042555000     -0.072786000
H       -1.514027000      9.691747000     -0.440949000
H       -2.167303000      8.954225000      1.013166000
C       -3.669521000      9.717279000     -0.336306000
H       -3.823232000      9.806392000     -1.421243000
H       -4.477676000      9.068592000      0.031744000
C       -3.788053000     11.095868000      0.310061000
H       -4.762373000     11.552738000      0.103488000
H       -3.673453000     11.035221000      1.399359000
H       -3.015280000     11.777697000     -0.065356000
C        6.655741000     -0.335894000      5.839365000
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H        7.456056000     -0.127375000      5.113799000
C        6.964838000      0.385819000      7.152126000
H        6.164967000      0.177201000      7.877003000
H        6.944174000      1.471675000      6.981666000
C        8.312315000     -0.010855000      7.751325000
H        8.504515000      0.521943000      8.689097000
H        8.350813000     -1.085818000      7.965949000
H        9.135708000      0.218709000      7.064063000
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H       10.036197000     -2.519193000     -3.225237000
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H       10.760005000     -2.099088000     -5.593588000
H       11.299809000     -0.489986000     -5.143414000
C       12.531727000     -2.080431000     -4.359493000
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9
Propylene, -117.836121
C       -1.281627000     -0.219996000      0.000034000
C       -0.131960000      0.454925000      0.000083000
H       -2.243024000      0.287329000     -0.000188000
H       -1.304557000     -1.308532000     -0.000072000
H       -0.162627000      1.545881000     -0.000152000
C        1.232367000     -0.163027000     -0.000011000
H        1.809206000      0.150278000     -0.880619000
H        1.809612000      0.150521000      0.880269000
H        1.178712000     -1.256886000      0.000126000
67
C12P,-1398.574922
C        0.782785000     -0.102015000      1.538357000
C        0.048632000     -1.203692000      2.066508000
C       -0.896940000     -0.714846000      3.018111000
C       -0.770212000      0.687681000      3.078401000
C        0.236458000      1.071563000      2.154494000
Zr      -1.497147000      0.121322000      0.709178000
C       -0.449516000     -0.941893000     -1.288029000
C        0.410953000      0.085455000     -0.738467000
C       -0.198667000      1.363323000     -1.093180000
C       -1.421695000      1.117550000     -1.813454000
C       -1.582846000     -0.314902000     -1.932154000
C       -0.436645000     -2.364283000     -1.210113000
C       -1.417398000     -3.090566000     -1.863795000
C       -2.461555000     -2.462367000     -2.578805000
C       -2.557934000     -1.083812000     -2.601800000
H       -1.331992000      1.359852000      3.713511000
H        0.375730000     -2.880025000     -0.712941000
H       -1.369200000     -4.175980000     -1.842289000
H       -3.361553000     -0.592465000     -3.144125000
H       -3.189631000     -3.068430000     -3.110012000
C        0.160177000      2.710896000     -0.823230000
C       -0.635408000      3.733201000     -1.305542000
C       -1.811323000      3.476758000     -2.042810000
C       -2.210144000      2.178816000     -2.295405000
H        1.071474000      2.942583000     -0.286622000
H       -0.341051000      4.762504000     -1.120136000
H       -2.401797000      4.308111000     -2.416303000
H       -3.113106000      1.977737000     -2.865637000
H       -1.553150000     -1.325930000      3.627004000
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H        0.203922000     -2.243227000      1.804287000
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C        3.289653000      1.450132000      1.327535000
C        3.087438000      1.482462000     -1.070060000
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H        2.613643000      1.136191000     -1.985007000
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