88
n6m4 M06-2X
Al      2.180000   -0.304000    1.196000
O      -3.542000    0.458000   -0.128000
C       2.556000   -0.656000    3.062000
H       2.598000   -1.727000    3.271000
H       3.524000   -0.229000    3.334000
H       1.807000   -0.219000    3.725000
Al     -0.571000   -0.311000   -0.492000
C      -0.346000    0.088000   -2.379000
H      -1.074000    0.857000   -2.652000
H       0.646000    0.491000   -2.597000
H      -0.502000   -0.771000   -3.033000
Al     -2.643000    1.697000    0.839000
C      -2.984000    1.398000    2.751000
H      -2.428000    2.086000    3.393000
H      -4.046000    1.517000    2.987000
H      -2.702000    0.383000    3.050000
C      -2.873000    3.457000   -0.030000
H      -2.501000    3.451000   -1.060000
H      -3.935000    3.721000   -0.080000
H      -2.379000    4.282000    0.492000
O      -0.874000    1.167000    0.475000
O       0.807000   -1.318000    0.376000
H      -1.523000   -4.708000    0.686000
C      -0.500000   -4.319000    0.630000
Al     -0.564000   -2.458000    1.233000
H      -0.185000   -4.426000   -0.413000
H       0.130000   -4.968000    1.239000
O      -1.701000   -1.553000    0.122000
C      -0.690000   -1.875000    3.095000
H       0.092000   -2.299000    3.729000
H      -0.625000   -0.785000    3.175000
H      -1.652000   -2.169000    3.525000
Al     -3.472000   -1.326000    0.143000
C      -4.209000   -1.872000   -1.712000
H      -4.512000   -2.861000   -1.343000
H      -5.062000   -1.626000   -2.359000
H      -3.358000   -2.029000   -2.380000
C      -4.333000   -2.171000    1.676000
H      -4.005000   -3.207000    1.808000
H      -4.108000   -1.637000    2.602000
H      -5.420000   -2.189000    1.564000
H       0.134000    2.779000    3.338000
C       0.136000    3.422000    2.454000
Al      0.389000    2.362000    0.846000
H       0.943000    4.148000    2.579000
H      -0.807000    3.972000    2.453000
O       1.911000    1.376000    0.710000
C       0.711000    3.421000   -0.936000
H      -0.064000    4.104000   -0.559000
H       1.400000    4.146000   -1.390000
H       0.250000    2.864000   -1.756000
Al      2.668000    2.525000   -0.507000
C       3.732000    3.952000    0.306000
H       4.652000    3.594000    0.772000
H       4.019000    4.697000   -0.442000
H       3.161000    4.478000    1.078000
C       3.227000    1.609000   -2.168000
H       2.797000    2.136000   -3.027000
H       4.310000    1.642000   -2.338000
H       2.877000    0.576000   -2.267000
Al      2.148000   -2.374000   -0.591000
C       2.700000   -3.917000    0.484000
H       2.444000   -3.816000    1.544000
H       2.280000   -4.862000    0.138000
H       3.790000   -4.002000    0.432000
C       1.808000   -2.487000   -2.512000
H       1.895000   -1.537000   -3.044000
H       2.527000   -3.182000   -2.956000
H       0.811000   -2.886000   -2.723000
Al     -4.600000    0.392000   -1.592000
C      -6.492000    0.606000   -1.137000
H      -6.717000    1.646000   -0.882000
H      -7.153000    0.329000   -1.963000
H      -6.768000   -0.002000   -0.271000
C      -3.823000    1.042000   -3.269000
H      -3.100000    0.344000   -3.697000
H      -4.605000    1.205000   -4.016000
H      -3.311000    1.998000   -3.127000
O       3.278000   -1.005000   -0.059000
Al      4.789000   -0.458000   -0.765000
C       5.718000    0.864000    0.318000
H       5.102000    1.250000    1.135000
H       6.601000    0.408000    0.774000
H       6.064000    1.716000   -0.270000
C       5.346000   -1.459000   -2.331000
H       4.607000   -1.365000   -3.131000
H       6.307000   -1.117000   -2.719000
H       5.440000   -2.524000   -2.103000
88
n6m4 MN15
Al      2.202000   -0.375000    1.172000
O      -3.505000    0.515000   -0.129000
C       2.632000   -0.753000    3.013000
H       2.607000   -1.824000    3.233000
H       3.640000   -0.394000    3.243000
H       1.945000   -0.260000    3.706000
Al     -0.570000   -0.318000   -0.461000
C      -0.400000    0.109000   -2.341000
H      -1.107000    0.917000   -2.561000
H       0.596000    0.477000   -2.608000
H      -0.626000   -0.725000   -3.010000
Al     -2.591000    1.709000    0.869000
C      -2.959000    1.384000    2.762000
H      -2.284000    1.935000    3.426000
H      -3.982000    1.665000    3.034000
H      -2.845000    0.321000    3.006000
C      -2.755000    3.473000    0.015000
H      -2.380000    3.448000   -1.016000
H      -3.807000    3.776000   -0.041000
H      -2.231000    4.284000    0.533000
O      -0.831000    1.145000    0.526000
O       0.788000   -1.344000    0.387000
H      -1.624000   -4.655000    0.691000
C      -0.585000   -4.305000    0.655000
Al     -0.597000   -2.450000    1.248000
H      -0.257000   -4.423000   -0.384000
H       0.010000   -4.982000    1.270000
O      -1.718000   -1.543000    0.132000
C      -0.703000   -1.828000    3.090000
H       0.051000   -2.276000    3.743000
H      -0.578000   -0.738000    3.142000
H      -1.683000   -2.054000    3.524000
Al     -3.473000   -1.270000    0.094000
C      -4.094000   -1.728000   -1.820000
H      -4.270000   -2.766000   -1.502000
H      -4.976000   -1.548000   -2.450000
H      -3.228000   -1.751000   -2.490000
C      -4.413000   -2.165000    1.536000
H      -4.123000   -3.221000    1.599000
H      -4.195000   -1.713000    2.508000
H      -5.498000   -2.139000    1.401000
H       0.243000    2.706000    3.381000
C       0.235000    3.358000    2.502000
Al      0.446000    2.313000    0.889000
H       1.051000    4.077000    2.622000
H      -0.705000    3.916000    2.525000
O       1.953000    1.318000    0.737000
C       0.783000    3.374000   -0.886000
H       0.045000    4.083000   -0.482000
H       1.480000    4.074000   -1.368000
H       0.277000    2.832000   -1.691000
Al      2.710000    2.472000   -0.456000
C       3.760000    3.903000    0.341000
H       4.701000    3.578000    0.788000
H       4.004000    4.667000   -0.406000
H       3.183000    4.404000    1.126000
C       3.263000    1.565000   -2.126000
H       2.818000    2.135000   -2.951000
H       4.340000    1.599000   -2.343000
H       2.889000    0.545000   -2.294000
Al      2.097000   -2.433000   -0.587000
C       2.637000   -3.925000    0.549000
H       2.350000   -3.780000    1.598000
H       2.232000   -4.889000    0.236000
H       3.730000   -4.005000    0.534000
C       1.676000   -2.590000   -2.479000
H       1.786000   -1.657000   -3.040000
H       2.337000   -3.330000   -2.941000
H       0.650000   -2.940000   -2.636000
Al     -4.563000    0.473000   -1.591000
C      -6.442000    0.585000   -1.080000
H      -6.714000    1.600000   -0.773000
H      -7.116000    0.306000   -1.895000
H      -6.662000   -0.073000   -0.232000
C      -3.859000    1.250000   -3.235000
H      -3.171000    0.579000   -3.758000
H      -4.672000    1.490000   -3.927000
H      -3.318000    2.182000   -3.042000
O       3.237000   -1.060000   -0.134000
Al      4.657000   -0.374000   -0.904000
C       5.619000    0.796000    0.309000
H       5.001000    1.159000    1.137000
H       6.444000    0.235000    0.761000
H       6.056000    1.668000   -0.183000
C       5.262000   -1.320000   -2.478000
H       4.441000   -1.475000   -3.184000
H       6.056000   -0.787000   -3.005000
H       5.653000   -2.309000   -2.217000
107
n7m5 M06-2X
Al     -1.914000    0.405000   -0.935000
O      -1.409000   -0.876000    0.272000
Al     -0.205000   -2.348000   -0.158000
C      -0.475000   -3.097000   -1.949000
H      -0.349000   -4.183000   -1.939000
H      -1.467000   -2.890000   -2.356000
H       0.253000   -2.692000   -2.659000
Al     -2.894000   -1.639000    1.233000
C       0.039000   -3.366000    1.509000
H      -0.246000   -4.414000    1.400000
H       1.089000   -3.339000    1.814000
H      -0.538000   -2.967000    2.350000
H      -0.389000    1.180000    3.076000
C       0.358000    0.463000    2.728000
Al      0.302000    0.299000    0.804000
H       0.136000   -0.495000    3.205000
H       1.331000    0.801000    3.086000
O      -0.613000    1.597000   -0.197000
Al      2.366000   -0.243000   -1.057000
O       1.071000   -1.041000   -0.160000
C       2.526000   -0.240000   -2.982000
H       3.225000    0.530000   -3.314000
H       2.887000   -1.199000   -3.360000
H       1.565000   -0.035000   -3.457000
O       1.919000    1.281000   -0.065000
Al      0.880000    2.689000   -0.707000
C       0.995000    2.898000   -2.644000
C       1.111000    4.044000    0.697000
H       0.395000    2.150000   -3.172000
H       0.630000    3.881000   -2.949000
H       2.023000    2.804000   -3.003000
H       2.120000    4.468000    0.646000
H       0.417000    4.885000    0.673000
H       1.020000    3.575000    1.684000
H      -3.809000   -2.719000   -2.281000
C      -4.779000   -2.250000   -2.475000
Al     -5.498000   -1.447000   -0.837000
H      -5.443000   -3.034000   -2.847000
H      -4.638000   -1.532000   -3.286000
O      -3.149000    1.526000   -0.289000
C      -7.116000   -2.075000    0.064000
H      -7.353000   -1.461000    0.938000
H      -7.984000   -2.051000   -0.602000
H      -7.006000   -3.106000    0.410000
Al      3.645000    1.527000    0.625000
C       3.828000    1.701000    2.556000
H       3.160000    2.483000    2.929000
H       3.605000    0.786000    3.106000
H       4.847000    2.004000    2.812000
C       4.488000    2.698000   -0.711000
H       3.813000    3.507000   -1.010000
H       5.400000    3.167000   -0.337000
H       4.757000    2.166000   -1.632000
Al     -4.729000    0.895000    0.279000
C      -6.101000    0.745000   -1.251000
H      -7.082000    0.956000   -0.823000
H      -5.746000    1.677000   -1.715000
H      -6.286000    0.135000   -2.146000
C      -1.766000    0.020000   -2.823000
H      -2.472000   -0.744000   -3.151000
H      -1.944000    0.922000   -3.413000
H      -0.765000   -0.350000   -3.062000
C      -5.449000    1.817000    1.834000
H      -6.422000    1.406000    2.116000
H      -4.788000    1.721000    2.698000
H      -5.589000    2.885000    1.648000
O       3.915000   -0.310000   -0.026000
Al      3.905000   -2.036000    0.859000
C       3.351000   -1.949000    2.726000
H       3.201000   -2.957000    3.124000
H       4.094000   -1.453000    3.355000
H       2.403000   -1.418000    2.844000
C       3.203000   -3.280000   -0.510000
H       3.974000   -4.012000   -0.771000
H       2.344000   -3.844000   -0.136000
H       2.892000   -2.836000   -1.462000
Al      5.737000   -0.630000   -0.531000
C       5.800000   -1.270000   -2.375000
H       5.128000   -2.115000   -2.546000
H       5.538000   -0.490000   -3.095000
H       6.811000   -1.605000   -2.623000
C       6.929000    0.716000    0.244000
H       7.131000    1.543000   -0.437000
H       6.562000    1.140000    1.184000
H       7.888000    0.239000    0.472000
C       6.010000   -2.243000    0.860000
H       6.836000   -2.458000    0.167000
H       6.450000   -1.796000    1.753000
H       5.720000   -3.266000    1.137000
O      -4.222000   -0.835000    0.294000
Al     -2.055000    2.871000    0.286000
C      -3.071000   -3.550000    0.764000
H      -2.666000   -4.216000    1.528000
H      -4.139000   -3.784000    0.676000
H      -2.619000   -3.843000   -0.190000
C      -2.863000   -0.937000    3.063000
H      -2.657000    0.138000    3.078000
H      -3.838000   -1.082000    3.538000
H      -2.115000   -1.413000    3.702000
C      -1.979000    4.228000   -1.133000
H      -2.948000    4.738000   -1.164000
H      -1.221000    5.004000   -1.018000
H      -1.842000    3.769000   -2.118000
C      -2.171000    3.248000    2.198000
H      -1.262000    3.721000    2.577000
H      -2.997000    3.941000    2.386000
H      -2.362000    2.358000    2.800000
107
n7m5 MN15
Al     -2.148000    0.333000   -0.759000
O      -1.336000   -0.890000    0.387000
Al     -0.170000   -2.373000   -0.090000
C      -0.483000   -3.094000   -1.876000
Al     -2.853000   -1.658000    1.196000
C      -0.011000   -3.403000    1.573000
C       0.353000    0.446000    2.725000
Al      0.262000    0.263000    0.802000
O      -0.682000    1.568000   -0.134000
Al      2.338000   -0.274000   -1.038000
O       1.105000   -1.092000   -0.093000
C       2.463000   -0.291000   -2.961000
O       1.868000    1.250000   -0.086000
Al      0.794000    2.643000   -0.692000
C       0.947000    2.886000   -2.617000
C       1.101000    3.949000    0.740000
C      -4.809000   -2.184000   -2.729000
Al     -5.268000   -1.394000   -1.017000
O      -3.214000    1.696000   -0.209000
C      -6.569000   -2.106000    0.251000
Al      3.590000    1.550000    0.569000
C       3.814000    1.792000    2.480000
C       4.400000    2.649000   -0.836000
Al     -4.715000    0.902000    0.265000
C      -6.074000    0.701000   -1.254000
C      -1.815000    0.069000   -2.645000
C      -5.583000    1.414000    1.914000
O       3.896000   -0.297000   -0.024000
Al      3.913000   -2.017000    0.842000
C       3.381000   -1.969000    2.707000
C       3.230000   -3.258000   -0.527000
Al      5.716000   -0.570000   -0.523000
C       5.799000   -1.173000   -2.369000
C       6.882000    0.770000    0.276000
C       6.009000   -2.186000    0.838000
O      -3.840000   -0.707000   -0.071000
Al     -1.998000    2.925000    0.306000
C      -3.131000   -3.533000    0.712000
C      -3.107000   -0.886000    2.963000
C      -1.865000    4.237000   -1.144000
C      -2.178000    3.357000    2.197000
H      -0.349000   -4.180000   -1.900000
H      -1.493000   -2.886000   -2.244000
H       0.214000   -2.662000   -2.605000
H      -0.346000   -4.438000    1.471000
H       1.034000   -3.425000    1.901000
H      -0.579000   -2.966000    2.406000
H      -0.379000    1.182000    3.074000
H       0.109000   -0.505000    3.212000
H       1.330000    0.764000    3.093000
H       3.173000    0.464000   -3.312000
H       2.798000   -1.258000   -3.343000
H       1.498000   -0.067000   -3.425000
H       0.291000    2.210000   -3.174000
H       0.679000    3.906000   -2.905000
H       1.970000    2.706000   -2.963000
H       2.141000    4.297000    0.707000
H       0.472000    4.841000    0.747000
H       0.972000    3.451000    1.712000
H      -3.942000   -2.846000   -2.624000
H      -5.633000   -2.797000   -3.107000
H      -4.563000   -1.451000   -3.501000
H      -6.322000   -1.806000    1.277000
H      -7.581000   -1.743000    0.048000
H      -6.610000   -3.199000    0.239000
H       3.080000    2.506000    2.867000
H       3.704000    0.870000    3.056000
H       4.804000    2.202000    2.698000
H       3.713000    3.438000   -1.163000
H       5.323000    3.140000   -0.521000
H       4.640000    2.062000   -1.735000
H      -7.062000    0.786000   -0.795000
H      -5.807000    1.700000   -1.630000
H      -6.224000    0.169000   -2.206000
H      -2.400000   -0.718000   -3.122000
H      -1.986000    1.001000   -3.194000
H      -0.759000   -0.195000   -2.785000
H      -6.215000    0.606000    2.295000
H      -4.874000    1.683000    2.699000
H      -6.235000    2.277000    1.747000
H       3.257000   -2.984000    3.097000
H       4.123000   -1.467000    3.334000
H       2.425000   -1.457000    2.847000
H       4.014000   -3.970000   -0.807000
H       2.387000   -3.848000   -0.149000
H       2.894000   -2.814000   -1.473000
H       5.115000   -2.005000   -2.568000
H       5.556000   -0.376000   -3.077000
H       6.808000   -1.519000   -2.613000
H       7.121000    1.591000   -0.403000
H       6.485000    1.208000    1.198000
H       7.827000    0.285000    0.547000
H       6.848000   -2.362000    0.148000
H       6.430000   -1.748000    1.745000
H       5.735000   -3.222000    1.091000
H      -2.789000   -4.221000    1.488000
H      -4.207000   -3.712000    0.587000
H      -2.656000   -3.840000   -0.226000
H      -2.842000    0.178000    2.973000
H      -4.141000   -0.965000    3.314000
H      -2.472000   -1.375000    3.708000
H      -2.795000    4.820000   -1.130000
H      -1.047000    4.959000   -1.111000
H      -1.829000    3.736000   -2.118000
H      -1.313000    3.883000    2.608000
H      -3.048000    4.009000    2.338000
H      -2.349000    2.471000    2.816000
273
n26m9 M06-2X
Al     -5.615000   -4.343000    0.100000
Al     -0.374000   -3.871000   -1.386000
Al     -5.297000   -1.186000   -0.284000
Al     -2.784000   -2.978000    0.319000
Al     -2.885000    7.228000   -1.061000
Al     -5.852000    4.394000    1.055000
Al      4.651000   -5.867000    1.262000
Al     -1.103000   -6.814000   -0.367000
Al      1.599000   -2.165000    0.250000
Al     -5.541000    1.321000    1.679000
Al      7.304000   -4.333000    0.360000
Al     -0.507000    1.809000    0.358000
Al     -3.519000    2.743000   -0.237000
Al     -6.973000   -1.591000    1.862000
Al     -3.212000   -5.050000   -1.897000
Al      3.837000    1.570000    0.750000
Al      1.760000    0.401000   -1.500000
Al      3.912000    4.651000    0.913000
Al      1.843000    3.382000   -1.012000
Al      1.335000   -7.823000   -0.982000
Al     -2.811000   -0.027000    1.267000
Al      3.444000    7.264000   -1.089000
Al     -2.935000    5.555000    1.045000
Al     -0.963000   -0.861000   -1.212000
Al     -1.057000    4.424000   -1.183000
Al      4.374000   -1.025000   -0.759000
Al      3.975000   -4.077000   -0.670000
Al      1.419000   -5.203000    0.934000
Al      5.665000   -2.592000    1.654000
Al     -7.826000    3.016000   -0.156000
Al      6.705000    0.309000    0.816000
Al     -7.927000   -3.261000   -0.674000
Al      1.219000    6.230000    0.014000
Al      6.174000    3.080000   -0.714000
Al      7.122000    5.283000    0.525000
O      -6.367000    2.670000    0.873000
O      -3.671000   -1.411000    0.457000
O      -1.722000    3.008000   -0.264000
O       0.824000   -1.026000   -0.921000
O       5.509000    4.534000    0.140000
O      -4.121000    4.271000    0.559000
O      -1.518000   -5.247000   -1.171000
O       2.998000    5.900000    0.038000
O      -6.388000   -2.636000    0.294000
O      -1.417000    0.248000    0.151000
O       0.868000    1.838000   -0.836000
O      -1.498000   -2.530000   -0.859000
O       3.144000   -5.232000    0.428000
O      -3.988000   -4.011000   -0.548000
O       5.428000   -4.139000    0.577000
O       0.608000    4.601000   -0.495000
O       3.294000   -2.444000   -0.379000
O       3.123000    3.145000    0.239000
O       0.617000   -6.545000    0.093000
O      -3.870000    1.400000    0.932000
O       3.220000    0.329000   -0.425000
O       5.590000    1.663000    0.248000
O      -6.120000   -0.217000    0.982000
O      -1.941000    5.789000   -0.460000
O       0.845000   -3.786000   -0.047000
O       5.525000   -1.130000    0.619000
C       2.103000    0.362000   -3.416000
H       2.000000   -0.661000   -3.791000
H       3.101000    0.711000   -3.686000
H       1.377000    0.979000   -3.952000
C       3.709000    1.219000    2.659000
H       4.353000    1.921000    3.196000
H       4.064000    0.215000    2.902000
H       2.700000    1.327000    3.059000
C       1.385000   -1.560000    2.086000
H       2.188000   -0.901000    2.420000
H       1.294000   -2.369000    2.813000
H       0.455000   -0.983000    2.132000
C       7.131000    0.568000    2.727000
H       6.971000    1.620000    2.985000
H       8.174000    0.340000    2.965000
H       6.502000   -0.007000    3.414000
C       8.149000   -0.002000   -0.496000
H       7.923000    0.390000   -1.494000
H       8.287000   -1.081000   -0.620000
H       9.118000    0.402000   -0.195000
C      -1.340000   -0.065000   -2.951000
H      -1.199000    1.022000   -2.923000
H      -2.365000   -0.245000   -3.282000
H      -0.681000   -0.458000   -3.729000
C       3.817000    8.891000   -0.061000
H       3.983000    9.755000   -0.710000
H       4.720000    8.769000    0.545000
H       3.005000    9.143000    0.626000
C       0.026000    2.133000    2.203000
H      -0.831000    2.416000    2.820000
H       0.754000    2.949000    2.267000
H       0.478000    1.252000    2.663000
C       0.496000    7.094000    1.601000
H       1.041000    8.026000    1.777000
H       0.615000    6.478000    2.495000
H      -0.563000    7.346000    1.514000
C      -2.073000   -3.670000    1.993000
H      -1.172000   -3.122000    2.288000
H      -1.791000   -4.722000    1.888000
H      -2.777000   -3.609000    2.827000
C      -2.421000   -0.326000    3.151000
H      -3.176000   -0.970000    3.612000
H      -2.411000    0.616000    3.704000
H      -1.452000   -0.805000    3.306000
C      -4.074000   -6.830000   -1.918000
H      -4.506000   -7.138000   -0.960000
H      -3.369000   -7.616000   -2.203000
H      -4.869000   -6.864000   -2.668000
C      -1.129000    4.283000   -3.122000
H      -0.522000    3.448000   -3.485000
H      -0.756000    5.187000   -3.612000
H      -2.152000    4.119000   -3.471000
C      -9.420000    3.370000    0.919000
H      -9.915000    2.441000    1.216000
H     -10.155000    3.961000    0.366000
H      -9.177000    3.918000    1.834000
C       7.854000   -3.745000   -1.413000
H       7.344000   -2.838000   -1.736000
H       7.643000   -4.521000   -2.154000
H       8.929000   -3.546000   -1.447000
C       4.673000   -6.016000    3.206000
H       5.638000   -5.706000    3.619000
H       4.537000   -7.066000    3.481000
H       3.899000   -5.437000    3.707000
C      -4.160000    6.682000   -2.443000
H      -4.539000    5.673000   -2.255000
H      -3.675000    6.660000   -3.423000
H      -5.020000    7.352000   -2.527000
C       1.188000   -5.245000    2.869000
H       1.510000   -6.223000    3.242000
H       0.144000   -5.117000    3.161000
H       1.772000   -4.493000    3.404000
C       8.181000    3.536000   -0.364000
H       8.847000    3.978000    0.392000
H       8.594000    3.816000   -1.335000
H       8.417000    2.474000   -0.224000
C      -1.952000    8.949000   -1.067000
H      -1.198000    9.029000   -0.280000
H      -2.678000    9.751000   -0.900000
H      -1.464000    9.161000   -2.021000
C       2.526000    3.793000   -2.789000
H       2.702000    2.933000   -3.434000
H       3.474000    4.329000   -2.703000
H       1.824000    4.448000   -3.313000
C      -2.077000    5.189000    2.749000
H      -1.080000    4.772000    2.585000
H      -2.649000    4.451000    3.320000
H      -1.958000    6.079000    3.370000
C      -4.276000    2.451000   -2.010000
H      -4.537000    3.390000   -2.506000
H      -5.186000    1.850000   -1.963000
H      -3.573000    1.928000   -2.665000
C      -7.056000    5.185000   -0.401000
H      -7.426000    4.854000   -1.382000
H      -6.253000    5.866000   -0.722000
H      -7.834000    5.809000    0.043000
C      -3.922000    7.378000    0.936000
H      -4.648000    7.024000    1.680000
H      -4.584000    7.904000    0.234000
H      -3.339000    8.147000    1.450000
C      -5.609000    1.403000    3.623000
H      -5.249000    2.372000    3.982000
H      -4.999000    0.635000    4.101000
H      -6.633000    1.290000    3.992000
C      -0.735000   -8.263000   -1.814000
H      -1.584000   -8.895000   -1.532000
H      -0.000000   -9.030000   -2.105000
H      -0.984000   -7.767000   -2.757000
C      -5.246000   -0.973000   -2.206000
H      -5.143000   -1.963000   -2.665000
H      -4.362000   -0.398000   -2.490000
H      -6.113000   -0.486000   -2.650000
C       1.250000    7.353000   -1.722000
H       1.606000    8.361000   -1.971000
H       0.182000    7.560000   -1.558000
H       1.300000    6.749000   -2.632000
C       3.875000    4.822000    2.854000
H       4.714000    4.314000    3.335000
H       2.956000    4.405000    3.275000
H       3.921000    5.875000    3.148000
C      -9.095000   -4.217000    0.578000
H      -9.226000   -5.260000    0.275000
H     -10.085000   -3.758000    0.618000
H      -8.712000   -4.229000    1.602000
C       2.249000   -7.085000   -2.544000
H       2.062000   -7.674000   -3.446000
H       3.331000   -7.052000   -2.397000
H       1.920000   -6.062000   -2.751000
C      -8.479000   -2.037000   -2.086000
H      -8.457000   -0.994000   -1.760000
H      -9.509000   -2.256000   -2.379000
H      -7.854000   -2.113000   -2.978000
C      -7.873000    2.065000   -1.863000
H      -8.900000    1.931000   -2.211000
H      -7.442000    1.069000   -1.731000
H      -7.307000    2.551000   -2.661000
C       8.059000   -5.901000    1.254000
H       7.502000   -6.245000    2.129000
H       9.064000   -5.641000    1.601000
H       8.159000   -6.748000    0.573000
C       4.621000   -2.665000    3.288000
H       3.612000   -3.035000    3.084000
H       4.515000   -1.686000    3.759000
H       5.072000   -3.338000    4.020000
C       7.700000   -2.857000    1.940000
H       8.617000   -2.804000    1.336000
H       7.910000   -3.503000    2.795000
H       7.681000   -1.837000    2.347000
C      -6.733000   -4.848000   -1.584000
H      -7.751000   -4.931000   -1.992000
H      -6.523000   -5.907000   -1.390000
H      -6.117000   -4.540000   -2.434000
C       0.440000   -3.596000   -3.138000
H       0.436000   -4.501000   -3.750000
H       1.478000   -3.262000   -3.045000
H      -0.097000   -2.830000   -3.705000
C      -3.095000   -3.968000   -3.533000
H      -2.767000   -2.943000   -3.332000
H      -4.061000   -3.899000   -4.042000
H      -2.391000   -4.398000   -4.252000
C       1.908000   -9.385000    0.049000
H       1.062000   -9.857000    0.555000
H       2.622000   -9.099000    0.827000
H       2.394000  -10.144000   -0.568000
C       4.537000   -4.461000   -2.483000
H       5.021000   -5.436000   -2.556000
H       5.251000   -3.709000   -2.825000
H       3.697000   -4.460000   -3.181000
C       5.910000    2.837000   -2.629000
H       6.677000    2.171000   -3.036000
H       5.969000    3.778000   -3.182000
H       4.938000    2.389000   -2.851000
C      -5.738000   -5.489000    1.660000
H      -4.987000   -5.220000    2.408000
H      -5.566000   -6.535000    1.393000
H      -6.718000   -5.430000    2.137000
C       4.434000    6.805000   -2.710000
H       3.799000    6.507000   -3.547000
H       5.114000    5.973000   -2.501000
H       5.048000    7.650000   -3.031000
C       7.470000    5.336000    2.451000
H       6.792000    6.028000    2.959000
H       8.489000    5.664000    2.672000
H       7.331000    4.355000    2.913000
C      -8.892000   -1.210000    1.808000
H      -9.288000   -1.075000    0.796000
H      -9.045000   -0.255000    2.323000
H      -9.512000   -1.952000    2.313000
C       7.562000    6.736000   -0.715000
H       7.511000    6.404000   -1.755000
H       8.562000    7.141000   -0.543000
H       6.857000    7.568000   -0.614000
C      -5.967000   -2.332000    3.363000
H      -6.378000   -3.290000    3.694000
H      -5.956000   -1.666000    4.229000
H      -4.926000   -2.508000    3.073000
C       5.371000   -7.262000    0.077000
H       4.548000   -7.870000   -0.314000
H       6.052000   -7.936000    0.601000
H       5.910000   -6.876000   -0.795000
C      -2.375000   -7.315000    1.026000
H      -2.868000   -8.267000    0.815000
H      -3.158000   -6.560000    1.136000
H      -1.878000   -7.410000    1.996000
C      -6.103000    5.229000    2.806000
H      -6.569000    6.215000    2.742000
H      -5.179000    5.335000    3.381000
H      -6.775000    4.601000    3.400000
C       5.169000   -0.943000   -2.532000
H       6.126000   -1.460000   -2.611000
H       5.355000    0.107000   -2.779000
H       4.506000   -1.345000   -3.302000
142
2b M06-2X
Al     -3.245000   -1.281000   -0.450000
O      -1.456000   -1.411000   -0.387000
Al     -0.515000   -0.239000   -1.395000
C      -0.540000   -0.648000   -3.312000
Al     -0.592000   -2.863000    0.395000
C       1.323000   -0.009000   -0.543000
C      -1.126000    1.369000    2.187000
Al     -2.260000    1.438000    0.611000
O      -3.694000    0.184000    0.657000
Al     -1.272000    2.660000   -2.202000
O      -1.433000    1.265000   -0.968000
C      -2.627000    2.390000   -3.600000
O      -3.505000    2.700000    0.367000
Al     -5.000000    1.646000    0.469000
C      -6.024000    1.493000   -1.190000
C      -5.814000    2.046000    2.211000
C      -1.863000   -4.278000   -2.840000
Al     -2.253000   -5.205000   -1.153000
O      -3.812000   -2.353000    0.865000
C      -1.977000   -7.128000   -0.913000
Al     -3.273000    4.324000   -0.327000
C      -2.509000    5.505000    1.210000
C      -4.870000    5.021000   -1.199000
Al     -3.483000   -4.103000    0.980000
C      -4.459000   -5.057000   -0.587000
C      -4.097000   -1.273000   -2.193000
C      -3.900000   -4.854000    2.727000
O      -1.727000    4.109000   -1.215000
Al     -0.775000    5.299000   -0.243000
C       0.616000    4.461000    0.861000
C       0.664000    2.857000   -2.616000
C      -0.559000    7.032000   -1.129000
O      -1.829000   -4.179000    0.273000
Al     -4.404000   -1.061000    2.020000
C       0.934000   -3.381000   -0.770000
C      -0.309000   -2.517000    2.319000
C      -6.365000   -1.122000    1.907000
C      -3.450000   -0.904000    3.720000
H      -0.155000    0.161000   -3.938000
H       0.046000   -1.545000   -3.529000
H      -1.564000   -0.850000   -3.640000
H       1.619000    0.911000   -1.059000
H       1.131000    0.088000    0.530000
H       1.826000   -0.932000   -0.861000
H      -1.681000    1.606000    3.097000
H      -0.745000    0.349000    2.300000
H      -0.269000    2.043000    2.125000
H      -2.633000    3.210000   -4.324000
H      -2.483000    1.460000   -4.158000
H      -3.629000    2.349000   -3.159000
H      -5.391000    1.367000   -2.070000
H      -6.723000    0.653000   -1.165000
H      -6.618000    2.400000   -1.340000
H      -5.819000    3.135000    2.335000
H      -6.844000    1.700000    2.306000
H      -5.250000    1.644000    3.059000
H      -1.737000   -3.201000   -2.698000
H      -0.920000   -4.654000   -3.252000
H      -2.627000   -4.422000   -3.608000
H      -2.251000   -7.450000    0.096000
H      -2.572000   -7.714000   -1.619000
H      -0.930000   -7.403000   -1.070000
H      -3.488000    5.979000    1.356000
H      -2.346000    4.839000    2.062000
H      -1.841000    6.363000    1.367000
H      -5.742000    4.990000   -0.538000
H      -4.736000    6.059000   -1.514000
H      -5.116000    4.436000   -2.089000
H      -4.797000   -6.040000   -0.252000
H      -5.310000   -4.370000   -0.471000
H      -4.397000   -5.110000   -1.684000
H      -3.836000   -2.154000   -2.783000
H      -5.184000   -1.242000   -2.091000
H      -3.799000   -0.390000   -2.767000
H      -3.800000   -5.942000    2.737000
H      -3.227000   -4.457000    3.492000
H      -4.922000   -4.617000    3.039000
H       1.600000    4.902000    0.683000
H       0.412000    4.543000    1.932000
H       0.700000    3.394000    0.630000
H       0.813000    3.685000   -3.317000
H       1.243000    3.098000   -1.716000
H       1.119000    1.976000   -3.078000
H       0.128000    6.952000   -1.977000
H      -1.510000    7.403000   -1.522000
H      -0.157000    7.795000   -0.459000
H       1.921000   -3.101000   -0.386000
H       0.948000   -4.472000   -0.870000
H       0.860000   -2.983000   -1.788000
H      -1.269000   -2.523000    2.847000
H       0.303000   -3.303000    2.772000
H       0.167000   -1.562000    2.554000
H      -6.666000   -2.174000    1.962000
H      -6.869000   -0.593000    2.716000
H      -6.764000   -0.738000    0.962000
H      -3.871000   -0.102000    4.332000
H      -3.556000   -1.831000    4.292000
H      -2.382000   -0.711000    3.607000
C       4.844000   -2.251000   -2.001000
C       3.869000   -2.750000   -2.814000
C       2.961000   -1.891000   -3.496000
C       3.026000   -0.535000   -3.359000
C       4.028000    0.018000   -2.516000
C       4.353000    1.362000   -2.171000
C       5.489000    1.324000   -1.343000
C       5.869000   -0.025000   -1.069000
C       4.694000    0.093000    2.468000
C       5.168000    1.232000    3.171000
C       2.453000    0.430000    3.475000
C       3.325000   -0.314000    2.638000
C       3.129000   -1.502000    1.874000
C       4.356000   -1.826000    1.275000
C       5.343000   -0.834000    1.573000
C       4.308000    1.917000    3.980000
C       2.949000    1.522000    4.128000
C       7.777000   -2.190000    0.200000
C       4.953000   -0.841000   -1.832000
C       7.953000    0.812000    1.018000
Si      6.846000   -0.586000    0.452000
H       5.553000   -2.914000   -1.521000
H       3.783000   -3.820000   -2.957000
H       2.212000   -2.331000   -4.142000
H       2.341000    0.113000   -3.892000
H       3.844000    2.247000   -2.524000
H       5.966000    2.197000   -0.922000
H       6.204000    1.534000    3.082000
H       1.425000    0.117000    3.610000
H       2.218000   -2.080000    1.818000
H       4.511000   -2.685000    0.637000
H       4.664000    2.777000    4.533000
H       2.304000    2.095000    4.782000
H       8.459000   -2.349000    1.038000
H       7.107000   -3.049000    0.155000
H       8.363000   -2.159000   -0.721000
H       7.415000    1.760000    1.073000
H       8.374000    0.599000    2.002000
H       8.778000    0.934000    0.314000
Zr      3.719000    0.265000    0.089000
C       3.537000    2.401000    0.720000
H       2.926000    2.488000    1.622000
H       4.499000    2.878000    0.917000
H       3.052000    2.951000   -0.092000
142
2b MN15
Al     -3.230000   -1.268000   -0.436000
O      -1.449000   -1.397000   -0.346000
Al     -0.486000   -0.248000   -1.354000
C      -0.539000   -0.677000   -3.260000
Al     -0.624000   -2.857000    0.460000
C       1.350000   -0.004000   -0.513000
C      -1.282000    1.500000    2.222000
Al     -2.283000    1.475000    0.565000
O      -3.704000    0.222000    0.609000
Al     -1.216000    2.637000   -2.220000
O      -1.385000    1.268000   -0.959000
C      -2.622000    2.371000   -3.555000
O      -3.516000    2.720000    0.230000
Al     -5.004000    1.679000    0.384000
C      -6.071000    1.545000   -1.237000
C      -5.748000    2.120000    2.140000
C      -1.829000   -4.323000   -2.769000
Al     -2.298000   -5.187000   -1.080000
O      -3.818000   -2.300000    0.890000
C      -2.102000   -7.102000   -0.780000
Al     -3.194000    4.342000   -0.404000
C      -2.399000    5.347000    1.234000
C      -4.726000    5.148000   -1.274000
Al     -3.524000   -4.047000    1.010000
C      -4.491000   -4.960000   -0.576000
C      -4.114000   -1.313000   -2.154000
C      -3.996000   -4.772000    2.745000
O      -1.638000    4.105000   -1.256000
Al     -0.700000    5.238000   -0.216000
C       0.714000    4.362000    0.812000
C       0.701000    2.813000   -2.681000
C      -0.508000    7.006000   -1.012000
O      -1.868000   -4.159000    0.335000
Al     -4.461000   -0.984000    1.976000
C       0.892000   -3.413000   -0.682000
C      -0.372000   -2.492000    2.375000
C      -6.402000   -1.061000    1.754000
C      -3.597000   -0.845000    3.715000
H      -0.169000    0.124000   -3.906000
H       0.038000   -1.580000   -3.487000
H      -1.572000   -0.879000   -3.566000
H       1.692000    0.874000   -1.079000
H       1.190000    0.176000    0.559000
H       1.869000   -0.949000   -0.751000
H      -1.945000    1.713000    3.067000
H      -0.847000    0.511000    2.404000
H      -0.469000    2.229000    2.238000
H      -2.658000    3.181000   -4.291000
H      -2.530000    1.431000   -4.107000
H      -3.601000    2.354000   -3.058000
H      -5.474000    1.404000   -2.142000
H      -6.799000    0.730000   -1.196000
H      -6.641000    2.473000   -1.368000
H      -5.737000    3.214000    2.231000
H      -6.775000    1.788000    2.301000
H      -5.143000    1.742000    2.974000
H      -1.711000   -3.240000   -2.663000
H      -0.869000   -4.711000   -3.127000
H      -2.560000   -4.496000   -3.565000
H      -2.427000   -7.378000    0.228000
H      -2.698000   -7.688000   -1.487000
H      -1.064000   -7.431000   -0.888000
H      -3.421000    5.684000    1.461000
H      -2.137000    4.618000    2.008000
H      -1.824000    6.259000    1.446000
H      -5.607000    5.138000   -0.623000
H      -4.549000    6.187000   -1.566000
H      -4.989000    4.592000   -2.179000
H      -4.866000   -5.937000   -0.261000
H      -5.321000   -4.246000   -0.460000
H      -4.412000   -4.999000   -1.673000
H      -3.874000   -2.206000   -2.737000
H      -5.200000   -1.286000   -2.009000
H      -3.851000   -0.441000   -2.763000
H      -3.929000   -5.863000    2.783000
H      -3.331000   -4.377000    3.520000
H      -5.018000   -4.497000    3.028000
H       1.702000    4.756000    0.555000
H       0.593000    4.481000    1.894000
H       0.740000    3.284000    0.608000
H       0.829000    3.631000   -3.399000
H       1.303000    3.073000   -1.800000
H       1.154000    1.926000   -3.139000
H       0.188000    6.992000   -1.856000
H      -1.467000    7.374000   -1.395000
H      -0.134000    7.748000   -0.300000
H       1.891000   -3.172000   -0.299000
H       0.865000   -4.505000   -0.788000
H       0.835000   -3.010000   -1.701000
H      -1.335000   -2.549000    2.898000
H       0.282000   -3.238000    2.840000
H       0.049000   -1.508000    2.609000
H      -6.689000   -2.119000    1.820000
H      -6.972000   -0.520000    2.511000
H      -6.746000   -0.715000    0.771000
H      -4.030000   -0.042000    4.320000
H      -3.757000   -1.779000    4.267000
H      -2.519000   -0.681000    3.668000
C       4.832000   -2.397000   -1.896000
C       3.857000   -2.923000   -2.695000
C       2.953000   -2.087000   -3.407000
C       3.020000   -0.726000   -3.317000
C       4.027000   -0.148000   -2.500000
C       4.364000    1.206000   -2.215000
C       5.508000    1.197000   -1.399000
C       5.872000   -0.140000   -1.059000
C       4.680000    0.172000    2.442000
C       5.147000    1.328000    3.119000
C       2.416000    0.567000    3.371000
C       3.306000   -0.218000    2.594000
C       3.121000   -1.438000    1.880000
C       4.357000   -1.793000    1.320000
C       5.340000   -0.788000    1.591000
C       4.272000    2.051000    3.881000
C       2.903000    1.679000    3.998000
C       7.768000   -2.195000    0.339000
C       4.947000   -0.983000   -1.781000
C       7.900000    0.831000    0.960000
Si      6.831000   -0.603000    0.480000
H       5.537000   -3.044000   -1.388000
H       3.769000   -3.997000   -2.799000
H       2.201000   -2.548000   -4.036000
H       2.334000   -0.094000   -3.869000
H       3.857000    2.079000   -2.602000
H       5.996000    2.083000   -1.021000
H       6.187000    1.620000    3.048000
H       1.381000    0.267000    3.489000
H       2.206000   -2.011000    1.828000
H       4.522000   -2.679000    0.723000
H       4.622000    2.926000    4.412000
H       2.245000    2.284000    4.609000
H       8.403000   -2.327000    1.218000
H       7.101000   -3.058000    0.288000
H       8.405000   -2.201000   -0.547000
H       7.332000    1.765000    0.975000
H       8.338000    0.685000    1.950000
H       8.716000    0.948000    0.244000
Zr      3.754000    0.224000    0.061000
C       3.686000    2.390000    0.598000
H       3.080000    2.548000    1.494000
H       4.667000    2.841000    0.767000
H       3.220000    2.912000   -0.247000
155
3b M06-2X
Al      3.768000    1.355000    0.241000
O       2.439000    1.339000   -0.956000
Al      2.355000   -0.029000   -2.172000
C       3.762000    0.235000   -3.530000
Al      1.321000    2.769000   -1.292000
C       0.489000   -0.413000   -2.716000
C       0.365000   -1.078000    1.127000
Al      2.261000   -1.261000    0.729000
O       3.318000    0.068000    1.564000
Al      3.681000   -2.828000   -1.577000
O       2.840000   -1.342000   -0.967000
C       5.590000   -2.636000   -1.904000
O       3.235000   -2.483000    1.570000
Al      4.333000   -1.376000    2.502000
C       6.213000   -1.357000    1.966000
C       3.764000   -1.444000    4.383000
C       4.665000    4.129000   -2.586000
Al      3.543000    5.174000   -1.356000
O       3.277000    2.606000    1.434000
C       3.066000    7.044000   -1.686000
Al      3.183000   -4.281000    1.265000
C       1.456000   -5.043000    1.857000
C       4.913000   -5.015000    1.859000
Al      2.832000    4.294000    1.088000
C       4.554000    5.379000    0.680000
C       5.608000    1.234000   -0.361000
C       1.743000    5.100000    2.490000
O       3.061000   -4.163000   -0.553000
Al      1.873000   -4.789000   -1.756000
C       0.026000   -4.179000   -1.421000
C       2.703000   -3.429000   -3.335000
C       2.253000   -6.574000   -2.464000
O       2.238000    4.173000   -0.605000
Al      2.943000    1.492000    2.849000
C       1.173000    3.035000   -3.248000
C      -0.337000    2.560000   -0.227000
C       4.452000    1.710000    4.087000
C       1.085000    1.492000    3.480000
H       3.962000   -0.609000   -4.195000
H       3.470000    1.077000   -4.167000
H       4.712000    0.510000   -3.062000
H       0.320000   -0.240000   -3.783000
H       0.241000   -1.461000   -2.511000
H      -0.239000    0.198000   -2.173000
H       0.263000   -0.835000    2.188000
H      -0.102000   -0.275000    0.547000
H      -0.174000   -2.012000    0.952000
H       6.143000   -2.497000   -0.972000
H       5.993000   -3.528000   -2.391000
H       5.804000   -1.778000   -2.547000
H       6.347000   -1.252000    0.888000
H       6.767000   -0.545000    2.446000
H       6.689000   -2.296000    2.268000
H       3.643000   -2.500000    4.648000
H       4.484000   -1.008000    5.077000
H       2.795000   -0.968000    4.567000
H       4.417000    3.064000   -2.554000
H       4.503000    4.462000   -3.615000
H       5.735000    4.223000   -2.385000
H       2.475000    7.460000   -0.866000
H       3.953000    7.673000   -1.806000
H       2.475000    7.145000   -2.601000
H       1.414000   -5.194000    2.940000
H       0.624000   -4.380000    1.594000
H       1.249000   -6.013000    1.392000
H       5.117000   -4.787000    2.910000
H       4.966000   -6.102000    1.751000
H       5.734000   -4.590000    1.272000
H       4.415000    6.397000    1.050000
H       5.085000    4.821000    1.464000
H       5.337000    5.437000   -0.089000
H       5.879000    2.045000   -1.041000
H       6.290000    1.262000    0.492000
H       5.781000    0.291000   -0.888000
H       1.564000    6.162000    2.308000
H       0.768000    4.606000    2.547000
H       2.210000    5.009000    3.475000
H      -0.505000   -3.954000   -2.351000
H      -0.549000   -4.937000   -0.884000
H       0.032000   -3.269000   -0.814000
H       3.452000   -3.961000   -3.926000
H       1.727000   -3.779000   -3.699000
H       2.693000   -2.396000   -3.704000
H       3.310000   -6.687000   -2.718000
H       2.013000   -7.347000   -1.728000
H       1.669000   -6.792000   -3.362000
H       0.853000    2.144000   -3.797000
H       0.451000    3.829000   -3.472000
H       2.129000    3.343000   -3.684000
H      -0.115000    2.397000    0.832000
H      -0.952000    3.464000   -0.299000
H      -0.933000    1.714000   -0.583000
H       4.666000    2.781000    4.176000
H       4.254000    1.329000    5.090000
H       5.373000    1.238000    3.731000
H       0.890000    0.665000    4.170000
H       0.894000    2.418000    4.031000
H       0.348000    1.430000    2.677000
C      -6.657000    0.153000    2.533000
C      -7.022000   -1.012000    3.143000
C      -6.064000   -2.022000    3.451000
C      -4.746000   -1.875000    3.133000
C      -4.330000   -0.687000    2.475000
C      -3.059000   -0.234000    2.014000
C      -3.227000    1.083000    1.537000
C      -4.597000    1.475000    1.616000
C      -4.481000    1.469000   -1.942000
C      -3.237000    2.097000   -2.241000
C      -4.042000   -0.205000   -3.715000
C      -4.858000    0.279000   -2.660000
C      -6.101000   -0.167000   -2.124000
C      -6.499000    0.764000   -1.145000
C      -5.511000    1.784000   -0.989000
C      -2.461000    1.582000   -3.239000
C      -2.870000    0.439000   -3.985000
C      -7.044000    3.406000    1.147000
C      -5.285000    0.357000    2.203000
C      -4.150000    4.267000    0.400000
C      -2.694000   -3.817000    1.212000
C      -3.848000   -4.082000   -2.042000
C      -5.552000   -2.393000    0.061000
C      -2.538000   -1.272000   -1.005000
Si     -5.355000    2.851000    0.565000
Al     -3.523000   -3.067000   -0.400000
Zr     -4.490000   -0.278000   -0.110000
H      -7.384000    0.933000    2.348000
H      -8.055000   -1.170000    3.423000
H      -6.396000   -2.915000    3.965000
H      -4.021000   -2.637000    3.386000
H      -2.120000   -0.762000    2.082000
H      -2.427000    1.689000    1.125000
H      -2.928000    2.986000   -1.707000
H      -4.350000   -1.072000   -4.286000
H      -6.666000   -1.022000   -2.461000
H      -7.411000    0.690000   -0.565000
H      -1.514000    2.052000   -3.476000
H      -2.229000    0.083000   -4.781000
H      -7.319000    4.321000    0.618000
H      -7.820000    2.666000    0.949000
H      -7.034000    3.622000    2.217000
H      -3.117000    3.920000    0.341000
H      -4.367000    4.870000   -0.484000
H      -4.233000    4.909000    1.279000
H      -3.397000   -4.429000    1.784000
H      -1.863000   -4.468000    0.932000
H      -2.283000   -3.067000    1.892000
H      -4.320000   -3.459000   -2.808000
H      -2.920000   -4.478000   -2.460000
H      -4.510000   -4.932000   -1.857000
H      -6.259000   -1.717000    0.579000
H      -6.083000   -2.753000   -0.819000
H      -5.491000   -3.210000    0.790000
H      -1.644000   -1.733000   -0.570000
H      -2.489000   -1.413000   -2.085000
H      -2.283000   -0.202000   -0.851000
155
3b MN15
Al      3.762000    1.334000    0.258000
O       2.463000    1.324000   -0.959000
Al      2.393000   -0.043000   -2.169000
C       3.812000    0.223000   -3.500000
Al      1.381000    2.770000   -1.323000
C       0.539000   -0.437000   -2.716000
C       0.393000   -1.087000    1.151000
Al      2.275000   -1.276000    0.726000
O       3.308000    0.051000    1.571000
Al      3.686000   -2.847000   -1.560000
O       2.864000   -1.354000   -0.959000
C       5.594000   -2.686000   -1.859000
O       3.225000   -2.497000    1.578000
Al      4.290000   -1.391000    2.535000
C       6.180000   -1.405000    2.073000
C       3.648000   -1.447000    4.384000
C       4.757000    4.085000   -2.595000
Al      3.665000    5.124000   -1.350000
O       3.250000    2.583000    1.432000
C       3.254000    7.008000   -1.636000
Al      3.166000   -4.289000    1.264000
C       1.442000   -5.051000    1.836000
C       4.898000   -4.993000    1.859000
Al      2.866000    4.272000    1.055000
C       4.634000    5.275000    0.687000
C       5.621000    1.227000   -0.264000
C       1.771000    5.110000    2.423000
O       3.048000   -4.172000   -0.549000
Al      1.875000   -4.783000   -1.765000
C       0.024000   -4.208000   -1.448000
C       2.722000   -3.435000   -3.315000
C       2.263000   -6.552000   -2.482000
O       2.316000    4.161000   -0.646000
Al      2.934000    1.477000    2.847000
C       1.242000    3.015000   -3.273000
C      -0.277000    2.623000   -0.263000
C       4.469000    1.706000    4.036000
C       1.095000    1.520000    3.506000
H       4.020000   -0.612000   -4.176000
H       3.538000    1.078000   -4.131000
H       4.760000    0.485000   -3.015000
H       0.343000   -0.215000   -3.770000
H       0.306000   -1.497000   -2.555000
H      -0.187000    0.138000   -2.128000
H       0.317000   -0.880000    2.224000
H      -0.084000   -0.259000    0.614000
H      -0.164000   -2.010000    0.962000
H       6.142000   -2.623000   -0.914000
H       5.983000   -3.556000   -2.396000
H       5.845000   -1.796000   -2.444000
H       6.357000   -1.395000    0.994000
H       6.720000   -0.555000    2.500000
H       6.644000   -2.314000    2.471000
H       3.507000   -2.505000    4.640000
H       4.338000   -1.020000    5.114000
H       2.673000   -0.967000    4.529000
H       4.507000    3.019000   -2.572000
H       4.585000    4.428000   -3.621000
H       5.833000    4.171000   -2.409000
H       2.659000    7.414000   -0.811000
H       4.162000    7.614000   -1.713000
H       2.685000    7.167000   -2.557000
H       1.395000   -5.274000    2.907000
H       0.618000   -4.360000    1.616000
H       1.215000   -5.986000    1.307000
H       5.095000   -4.739000    2.908000
H       4.991000   -6.079000    1.770000
H       5.708000   -4.546000    1.269000
H       4.538000    6.308000    1.028000
H       5.099000    4.708000    1.509000
H       5.449000    5.268000   -0.052000
H       5.932000    2.043000   -0.920000
H       6.255000    1.252000    0.629000
H       5.834000    0.287000   -0.784000
H       1.625000    6.180000    2.254000
H       0.781000    4.641000    2.452000
H       2.211000    4.992000    3.419000
H      -0.504000   -3.997000   -2.385000
H      -0.544000   -4.978000   -0.917000
H      -0.008000   -3.297000   -0.841000
H       3.439000   -4.019000   -3.898000
H       1.723000   -3.710000   -3.684000
H       2.797000   -2.403000   -3.684000
H       3.324000   -6.668000   -2.723000
H       2.008000   -7.337000   -1.763000
H       1.693000   -6.758000   -3.393000
H       0.944000    2.117000   -3.825000
H       0.502000    3.792000   -3.503000
H       2.193000    3.344000   -3.707000
H      -0.062000    2.521000    0.807000
H      -0.897000    3.519000   -0.388000
H      -0.873000    1.756000   -0.569000
H       4.673000    2.782000    4.113000
H       4.325000    1.327000    5.049000
H       5.385000    1.248000    3.641000
H       0.880000    0.694000    4.191000
H       0.945000    2.448000    4.070000
H       0.338000    1.496000    2.716000
C      -6.687000    0.222000    2.509000
C      -7.054000   -0.932000    3.144000
C      -6.098000   -1.935000    3.471000
C      -4.779000   -1.799000    3.140000
C      -4.364000   -0.626000    2.459000
C      -3.095000   -0.185000    1.980000
C      -3.260000    1.125000    1.487000
C      -4.629000    1.523000    1.566000
C      -4.495000    1.442000   -1.954000
C      -3.256000    2.071000   -2.267000
C      -4.038000   -0.281000   -3.673000
C      -4.862000    0.231000   -2.638000
C      -6.104000   -0.206000   -2.093000
C      -6.513000    0.752000   -1.145000
C      -5.528000    1.779000   -1.013000
C      -2.472000    1.533000   -3.249000
C      -2.870000    0.367000   -3.961000
C      -7.051000    3.430000    1.054000
C      -5.316000    0.416000    2.176000
C      -4.185000    4.267000    0.327000
C      -2.750000   -3.798000    1.205000
C      -3.952000   -4.000000   -2.021000
C      -5.594000   -2.343000    0.112000
C      -2.586000   -1.253000   -0.956000
Si     -5.377000    2.865000    0.502000
Al     -3.601000   -3.021000   -0.372000
Zr     -4.530000   -0.247000   -0.101000
H      -7.415000    0.997000    2.307000
H      -8.087000   -1.082000    3.428000
H      -6.429000   -2.817000    4.003000
H      -4.056000   -2.560000    3.403000
H      -2.159000   -0.721000    2.045000
H      -2.463000    1.720000    1.052000
H      -2.954000    2.976000   -1.756000
H      -4.335000   -1.170000   -4.216000
H      -6.662000   -1.075000   -2.407000
H      -7.422000    0.689000   -0.558000
H      -1.527000    2.003000   -3.496000
H      -2.223000   -0.011000   -4.742000
H      -7.320000    4.336000    0.505000
H      -7.832000    2.692000    0.864000
H      -7.056000    3.671000    2.119000
H      -3.146000    3.930000    0.297000
H      -4.384000    4.851000   -0.573000
H      -4.287000    4.931000    1.188000
H      -3.447000   -4.408000    1.788000
H      -1.931000   -4.457000    0.903000
H      -2.316000   -3.059000    1.886000
H      -4.448000   -3.350000   -2.752000
H      -3.034000   -4.375000   -2.480000
H      -4.607000   -4.861000   -1.854000
H      -6.262000   -1.608000    0.612000
H      -6.157000   -2.714000   -0.745000
H      -5.555000   -3.135000    0.871000
H      -1.697000   -1.635000   -0.443000
H      -2.478000   -1.478000   -2.020000
H      -2.400000   -0.156000   -0.896000
136
2c M06-2X
Al     -2.201000    1.673000   -0.921000
O      -2.582000   -3.667000    0.468000
C      -1.233000    1.166000   -2.526000
Al     -3.393000   -0.528000    0.776000
C      -3.809000    0.016000    2.591000
Al     -1.218000   -2.654000   -0.167000
C      -1.444000   -2.757000   -2.125000
C       0.439000   -3.185000    0.795000
O      -1.679000   -0.951000    0.424000
O      -3.813000    0.778000   -0.524000
C      -6.844000   -0.127000   -1.028000
Al     -4.968000   -0.506000   -1.464000
O      -4.381000   -1.678000   -0.170000
C      -4.341000   -0.821000   -3.291000
Al     -4.293000   -3.458000   -0.061000
C      -5.164000   -4.113000    1.706000
C      -5.025000   -4.353000   -1.631000
C       1.362000    0.102000    0.173000
Al     -0.437000    0.159000    1.143000
O      -1.207000    1.698000    0.572000
C      -0.262000   -0.096000    3.081000
Al     -0.926000    3.297000    1.448000
C       0.886000    3.120000    2.236000
C      -2.403000    3.788000    2.644000
Al     -4.767000    2.521000   -0.487000
C      -5.673000    2.737000   -2.219000
C      -5.683000    2.876000    1.205000
Al     -2.940000   -4.560000    1.992000
C      -2.954000   -6.511000    1.813000
C      -2.250000   -3.651000    3.584000
O      -3.088000    3.202000   -0.712000
Al     -2.421000    4.864000   -0.877000
C      -1.914000    5.111000   -2.767000
C      -3.551000    6.160000    0.075000
H      -1.801000    1.353000   -3.440000
H      -0.294000    1.724000   -2.599000
H      -0.994000    0.099000   -2.492000
H      -3.398000   -0.647000    3.353000
H      -3.392000    1.013000    2.769000
H      -4.889000    0.082000    2.745000
H      -0.816000   -2.099000   -2.728000
H      -1.276000   -3.783000   -2.472000
H      -2.480000   -2.513000   -2.380000
H       0.579000   -2.633000    1.733000
H       0.369000   -4.243000    1.070000
H       1.353000   -3.082000    0.202000
H      -7.348000   -1.081000   -0.838000
H      -6.962000    0.469000   -0.116000
H      -7.388000    0.378000   -1.826000
H      -4.885000   -0.182000   -3.992000
H      -3.274000   -0.628000   -3.422000
H      -4.522000   -1.857000   -3.593000
H      -5.907000   -3.305000    1.648000
H      -5.692000   -5.047000    1.509000
H      -4.947000   -4.104000    2.785000
H      -5.999000   -3.944000   -1.913000
H      -4.361000   -4.236000   -2.492000
H      -5.157000   -5.424000   -1.462000
H       1.202000    0.435000   -0.852000
H       1.825000    0.840000    0.845000
H       1.690000   -0.938000    0.295000
H      -0.668000   -1.068000    3.375000
H       0.777000   -0.061000    3.422000
H      -0.810000    0.667000    3.643000
H       1.131000    4.007000    2.829000
H       0.980000    2.264000    2.909000
H       1.669000    3.035000    1.475000
H      -2.423000    3.130000    3.519000
H      -2.280000    4.810000    3.015000
H      -3.383000    3.731000    2.167000
H      -5.275000    2.084000   -3.003000
H      -6.752000    2.582000   -2.176000
H      -5.501000    3.763000   -2.562000
H      -5.254000    2.368000    2.069000
H      -5.657000    3.950000    1.416000
H      -6.736000    2.589000    1.133000
H      -3.527000   -6.986000    2.614000
H      -3.395000   -6.823000    0.862000
H      -1.942000   -6.923000    1.854000
H      -2.618000   -4.096000    4.512000
H      -1.157000   -3.716000    3.606000
H      -2.507000   -2.590000    3.602000
H      -2.779000    4.964000   -3.420000
H      -1.514000    6.107000   -2.979000
H      -1.156000    4.385000   -3.081000
H      -3.609000    5.954000    1.147000
H      -4.574000    6.139000   -0.315000
H      -3.189000    7.185000   -0.046000
C      -0.434000    4.853000    0.044000
H       0.023000    5.258000    0.956000
H       0.370000    4.379000   -0.527000
H      -0.611000    5.797000   -0.491000
C       4.244000   -2.965000   -1.775000
C       3.063000   -3.602000   -2.017000
C       1.939000   -2.902000   -2.543000
C       2.001000   -1.571000   -2.834000
C       3.224000   -0.880000   -2.611000
C       3.618000    0.472000   -2.829000
C       4.979000    0.578000   -2.482000
C       5.462000   -0.657000   -1.960000
C       5.602000    0.574000    1.554000
C       6.301000    1.803000    1.672000
C       3.887000    1.417000    3.129000
C       4.389000    0.383000    2.300000
C       3.927000   -0.943000    2.044000
C       4.855000   -1.556000    1.187000
C       5.883000   -0.632000    0.812000
C       5.797000    2.775000    2.488000
C       4.586000    2.587000    3.211000
C       7.711000   -2.551000   -0.812000
C       4.356000   -1.577000   -2.070000
C       8.140000    0.524000   -1.037000
Si      6.911000   -0.859000   -0.760000
H       5.102000   -3.514000   -1.407000
H       2.970000   -4.661000   -1.817000
H       1.022000   -3.447000   -2.717000
H       1.151000   -1.047000   -3.255000
H       3.005000    1.254000   -3.250000
H       5.556000    1.489000   -2.547000
H       7.233000    1.954000    1.143000
H       2.979000    1.267000    3.699000
H       3.057000   -1.410000    2.485000
H       4.769000   -2.572000    0.827000
H       6.330000    3.711000    2.599000
H       4.221000    3.386000    3.843000
H       8.660000   -2.516000   -0.275000
H       7.092000   -3.310000   -0.333000
H       7.907000   -2.860000   -1.840000
H       7.651000    1.497000   -1.112000
H       8.868000    0.566000   -0.225000
H       8.679000    0.346000   -1.969000
Zr      3.838000    0.162000   -0.287000
C       3.890000    2.402000   -0.298000
H       3.750000    2.798000    0.709000
H       4.812000    2.826000   -0.700000
H       3.062000    2.736000   -0.935000
136
2c MN15
Al     -2.118000    1.694000   -0.857000
O      -2.613000   -3.634000    0.441000
C      -1.136000    1.219000   -2.457000
Al     -3.369000   -0.501000    0.751000
C      -3.827000    0.032000    2.553000
Al     -1.242000   -2.645000   -0.200000
C      -1.518000   -2.721000   -2.145000
C       0.400000   -3.213000    0.752000
O      -1.667000   -0.944000    0.409000
O      -3.746000    0.824000   -0.526000
C      -6.777000    0.065000   -0.721000
Al     -5.002000   -0.391000   -1.408000
O      -4.380000   -1.620000   -0.198000
C      -4.540000   -0.704000   -3.273000
Al     -4.309000   -3.393000   -0.092000
C      -5.192000   -4.028000    1.669000
C      -5.065000   -4.293000   -1.637000
C       1.370000    0.089000    0.218000
Al     -0.424000    0.122000    1.180000
O      -1.167000    1.681000    0.655000
C      -0.285000   -0.194000    3.103000
Al     -0.895000    3.271000    1.535000
C       0.862000    3.079000    2.409000
C      -2.396000    3.792000    2.668000
Al     -4.662000    2.581000   -0.619000
C      -5.239000    2.719000   -2.487000
C      -5.739000    3.022000    0.939000
Al     -3.014000   -4.541000    1.939000
C      -3.092000   -6.473000    1.685000
C      -2.291000   -3.714000    3.550000
O      -2.969000    3.235000   -0.658000
Al     -2.231000    4.858000   -0.842000
C      -1.708000    5.016000   -2.729000
C      -3.331000    6.212000    0.040000
H      -1.681000    1.475000   -3.371000
H      -0.173000    1.743000   -2.494000
H      -0.938000    0.143000   -2.476000
H      -3.458000   -0.639000    3.331000
H      -3.408000    1.025000    2.755000
H      -4.913000    0.113000    2.666000
H      -0.881000   -2.096000   -2.774000
H      -1.419000   -3.753000   -2.504000
H      -2.550000   -2.420000   -2.365000
H       0.552000   -2.664000    1.691000
H       0.294000   -4.269000    1.033000
H       1.327000   -3.142000    0.171000
H      -7.409000   -0.825000   -0.832000
H      -6.728000    0.273000    0.356000
H      -7.306000    0.894000   -1.194000
H      -5.172000   -0.103000   -3.933000
H      -3.498000   -0.443000   -3.488000
H      -4.673000   -1.754000   -3.555000
H      -5.905000   -3.193000    1.602000
H      -5.751000   -4.942000    1.458000
H      -4.991000   -4.035000    2.752000
H      -6.058000   -3.902000   -1.885000
H      -4.436000   -4.160000   -2.523000
H      -5.174000   -5.368000   -1.469000
H       1.251000    0.545000   -0.768000
H       1.884000    0.728000    0.957000
H       1.696000   -0.963000    0.208000
H      -0.727000   -1.160000    3.367000
H       0.750000   -0.204000    3.462000
H      -0.817000    0.572000    3.678000
H       1.101000    3.989000    2.972000
H       0.912000    2.251000    3.123000
H       1.677000    2.945000    1.688000
H      -2.418000    3.158000    3.563000
H      -2.291000    4.825000    3.016000
H      -3.373000    3.710000    2.185000
H      -4.458000    2.327000   -3.152000
H      -6.185000    2.254000   -2.774000
H      -5.322000    3.789000   -2.721000
H      -5.465000    2.444000    1.827000
H      -5.617000    4.080000    1.196000
H      -6.802000    2.849000    0.746000
H      -3.675000   -6.966000    2.469000
H      -3.559000   -6.721000    0.726000
H      -2.098000   -6.930000    1.690000
H      -2.602000   -4.236000    4.460000
H      -1.195000   -3.735000    3.528000
H      -2.587000   -2.667000    3.657000
H      -2.566000    4.823000   -3.383000
H      -1.310000    6.000000   -2.998000
H      -0.941000    4.277000   -2.991000
H      -3.460000    6.018000    1.109000
H      -4.334000    6.224000   -0.405000
H      -2.929000    7.224000   -0.068000
C      -0.287000    4.760000    0.110000
H       0.147000    5.183000    1.026000
H       0.512000    4.190000   -0.383000
H      -0.361000    5.673000   -0.500000
C       4.243000   -2.921000   -1.915000
C       3.070000   -3.572000   -2.172000
C       1.920000   -2.869000   -2.626000
C       1.945000   -1.518000   -2.832000
C       3.156000   -0.816000   -2.596000
C       3.515000    0.555000   -2.740000
C       4.882000    0.673000   -2.426000
C       5.402000   -0.576000   -1.980000
C       5.540000    0.432000    1.592000
C       6.215000    1.657000    1.823000
C       3.782000    1.117000    3.194000
C       4.323000    0.158000    2.303000
C       3.895000   -1.154000    1.944000
C       4.846000   -1.680000    1.056000
C       5.850000   -0.703000    0.756000
C       5.679000    2.553000    2.706000
C       4.457000    2.290000    3.383000
C       7.733000   -2.409000   -0.979000
C       4.315000   -1.516000   -2.123000
C       7.983000    0.668000   -1.026000
Si      6.855000   -0.786000   -0.820000
H       5.121000   -3.471000   -1.600000
H       3.010000   -4.645000   -2.039000
H       1.012000   -3.424000   -2.817000
H       1.074000   -0.988000   -3.200000
H       2.870000    1.346000   -3.094000
H       5.437000    1.599000   -2.449000
H       7.152000    1.868000    1.324000
H       2.864000    0.908000    3.731000
H       3.027000   -1.669000    2.334000
H       4.792000   -2.669000    0.621000
H       6.194000    3.485000    2.901000
H       4.061000    3.033000    4.064000
H       8.663000   -2.378000   -0.405000
H       7.139000   -3.236000   -0.587000
H       7.982000   -2.627000   -2.019000
H       7.431000    1.611000   -1.002000
H       8.743000    0.700000   -0.243000
H       8.495000    0.605000   -1.989000
Zr      3.811000    0.101000   -0.267000
C       3.905000    2.335000   -0.159000
H       3.751000    2.680000    0.867000
H       4.831000    2.782000   -0.528000
H       3.082000    2.699000   -0.791000
149
3c M06-2X
Al      4.181000   -1.434000    0.248000
O       2.548000    3.961000    0.336000
C       6.068000   -1.020000    0.383000
Al      2.091000    0.747000    0.535000
C       0.334000    0.258000   -0.129000
Al      3.870000    3.065000   -0.496000
C       5.692000    3.298000    0.159000
C       3.612000    3.977000   -2.367000
O       3.272000    1.366000   -0.660000
O       3.002000   -0.607000    1.479000
C       2.110000    0.122000    4.497000
Al      3.263000    0.643000    2.994000
O       2.321000    1.797000    1.949000
C       5.174000    1.024000    3.161000
Al      1.825000    3.549000    1.961000
C      -0.143000    3.613000    1.704000
C       2.723000    4.455000    3.458000
C       5.320000    0.728000   -2.927000
Al      3.510000    0.381000   -2.216000
O       3.431000   -1.241000   -1.361000
C       1.896000    0.714000   -3.310000
Al      2.782000   -2.700000   -2.262000
C       3.086000   -2.320000   -4.184000
C       0.943000   -3.179000   -1.732000
Al      2.435000   -2.371000    2.125000
C       3.396000   -2.803000    3.783000
C       0.489000   -2.624000    1.988000
Al      1.939000    4.808000   -1.134000
C       2.294000    6.732000   -1.217000
C       0.233000    4.059000   -1.779000
O       3.452000   -2.987000    0.746000
Al      3.818000   -4.613000    0.071000
C       5.625000   -5.114000    0.687000
C       2.296000   -5.833000    0.336000
H       6.460000   -1.168000    1.391000
H       6.645000   -1.647000   -0.301000
H       6.249000    0.021000    0.101000
H      -0.106000    1.037000   -0.758000
H       0.400000   -0.655000   -0.727000
H      -0.336000    0.066000    0.712000
H       6.339000    2.446000   -0.058000
H       6.154000    4.185000   -0.281000
H       5.690000    3.438000    1.243000
H       2.805000    4.132000   -3.095000
H       4.304000    4.815000   -2.475000
H       4.122000    3.113000   -2.816000
H       1.707000    1.038000    4.942000
H       1.247000   -0.477000    4.187000
H       2.630000   -0.428000    5.282000
H       5.715000    0.194000    3.624000
H       5.637000    1.217000    2.191000
H       5.341000    1.907000    3.785000
H      -0.688000    3.216000    2.567000
H      -0.530000    4.617000    1.505000
H      -0.400000    2.993000    0.835000
H       2.413000    4.051000    4.427000
H       3.809000    4.334000    3.390000
H       2.520000    5.529000    3.478000
H       5.887000   -0.208000   -2.970000
H       5.300000    1.136000   -3.942000
H       5.907000    1.417000   -2.311000
H       1.546000    1.736000   -3.122000
H       2.074000    0.616000   -4.383000
H       1.075000    0.036000   -3.047000
H       3.183000   -3.238000   -4.770000
H       2.256000   -1.752000   -4.611000
H       3.997000   -1.736000   -4.362000
H       0.249000   -2.462000   -2.184000
H       0.669000   -4.172000   -2.102000
H       0.781000   -3.174000   -0.651000
H       4.290000   -2.185000    3.925000
H       2.787000   -2.710000    4.683000
H       3.744000   -3.839000    3.720000
H       0.048000   -2.074000    1.155000
H       0.263000   -3.684000    1.833000
H      -0.009000   -2.316000    2.912000
H       2.221000    7.115000   -2.239000
H       1.580000    7.296000   -0.611000
H       3.294000    6.969000   -0.845000
H      -0.606000    4.510000   -1.239000
H       0.066000    4.224000   -2.847000
H       0.199000    2.980000   -1.597000
H       5.675000   -5.104000    1.780000
H       5.935000   -6.110000    0.357000
H       6.382000   -4.406000    0.331000
H       1.363000   -5.440000   -0.075000
H       2.133000   -6.009000    1.405000
H       2.473000   -6.812000   -0.120000
C       4.140000   -4.366000   -2.072000
H       3.556000   -4.727000   -2.927000
H       5.013000   -3.842000   -2.475000
H       4.575000   -5.315000   -1.729000
C      -2.601000    1.821000   -2.235000
C      -1.771000    1.255000   -3.160000
C      -2.176000    0.133000   -3.939000
C      -3.409000   -0.432000   -3.788000
C      -4.295000    0.118000   -2.824000
C      -5.614000   -0.238000   -2.419000
C      -6.042000    0.719000   -1.477000
C      -5.004000    1.664000   -1.214000
C      -5.048000    0.230000    2.017000
C      -6.436000    0.110000    2.318000
C      -4.668000   -2.041000    2.937000
C      -4.165000   -0.872000    2.307000
C      -2.856000   -0.495000    1.885000
C      -2.934000    0.830000    1.404000
C      -4.280000    1.303000    1.445000
C      -6.885000   -1.035000    2.912000
C      -6.000000   -2.108000    3.225000
C      -3.640000    4.088000    0.265000
C      -3.908000    1.279000   -2.063000
C      -6.609000    3.333000    0.826000
Si     -4.905000    2.719000    0.356000
H      -2.282000    2.694000   -1.678000
H      -0.782000    1.668000   -3.315000
H      -1.484000   -0.266000   -4.670000
H      -3.715000   -1.281000   -4.386000
H      -6.202000   -1.051000   -2.818000
H      -7.010000    0.711000   -0.992000
H      -7.109000    0.935000    2.126000
H      -3.998000   -2.852000    3.191000
H      -1.961000   -1.094000    1.980000
H      -2.095000    1.398000    1.018000
H      -7.931000   -1.129000    3.172000
H      -6.399000   -2.985000    3.719000
H      -3.784000    4.762000    1.112000
H      -2.616000    3.716000    0.322000
H      -3.754000    4.664000   -0.655000
H      -7.393000    2.607000    0.607000
H      -6.651000    3.582000    1.888000
H      -6.828000    4.238000    0.256000
C      -3.956000   -4.200000   -2.358000
C      -2.851000   -4.272000    0.914000
C      -2.331000   -1.672000   -1.016000
C      -5.528000   -2.462000   -0.156000
Al     -3.609000   -3.338000   -0.633000
Zr     -4.223000   -0.467000   -0.270000
H      -3.034000   -4.593000   -2.795000
H      -4.648000   -5.040000   -2.262000
H      -4.388000   -3.499000   -3.078000
H      -2.402000   -3.589000    1.639000
H      -3.579000   -4.894000    1.441000
H      -2.047000   -4.934000    0.578000
H      -2.033000   -0.603000   -1.019000
H      -1.545000   -2.113000   -0.395000
H      -2.158000   -1.967000   -2.053000
H      -6.093000   -2.753000   -1.040000
H      -5.587000   -3.273000    0.581000
H      -6.149000   -1.695000    0.346000
149
3c MN15
Al      4.122000   -1.533000    0.247000
O       2.661000    3.942000    0.277000
C       6.032000   -1.313000    0.426000
Al      2.152000    0.757000    0.538000
C       0.384000    0.261000   -0.068000
Al      3.904000    3.024000   -0.630000
C       5.783000    3.208000   -0.179000
C       3.509000    3.920000   -2.481000
O       3.310000    1.324000   -0.695000
O       3.038000   -0.605000    1.480000
C       2.327000    0.220000    4.530000
Al      3.389000    0.666000    2.950000
O       2.418000    1.808000    1.932000
C       5.299000    1.035000    3.010000
Al      2.032000    3.580000    1.947000
C       0.067000    3.765000    1.834000
C       3.126000    4.386000    3.358000
C       5.324000    0.550000   -2.934000
Al      3.511000    0.298000   -2.224000
O       3.399000   -1.311000   -1.360000
C       1.896000    0.674000   -3.295000
Al      2.760000   -2.753000   -2.290000
C       3.315000   -2.439000   -4.154000
C       0.865000   -3.116000   -1.925000
Al      2.425000   -2.319000    2.197000
C       3.525000   -2.741000    3.758000
C       0.478000   -2.509000    2.194000
Al      1.970000    4.784000   -1.154000
C       2.354000    6.692000   -1.267000
C       0.215000    4.085000   -1.687000
O       3.286000   -3.014000    0.766000
Al      3.537000   -4.673000    0.140000
C       5.285000   -5.278000    0.796000
C       1.915000   -5.731000    0.446000
H       6.374000   -1.580000    1.430000
H       6.561000   -1.953000   -0.288000
H       6.344000   -0.281000    0.234000
H      -0.113000    1.045000   -0.648000
H       0.442000   -0.628000   -0.705000
H      -0.246000    0.014000    0.792000
H       6.339000    2.291000   -0.399000
H       6.258000    4.022000   -0.735000
H       5.915000    3.424000    0.886000
H       2.666000    4.148000   -3.150000
H       4.255000    4.703000   -2.642000
H       3.906000    3.015000   -2.963000
H       1.965000    1.166000    4.952000
H       1.438000   -0.383000    4.314000
H       2.891000   -0.294000    5.310000
H       5.872000    0.191000    3.408000
H       5.703000    1.263000    2.019000
H       5.506000    1.898000    3.651000
H      -0.439000    3.517000    2.772000
H      -0.276000    4.761000    1.531000
H      -0.296000    3.061000    1.070000
H       2.962000    3.892000    4.323000
H       4.190000    4.266000    3.118000
H       2.949000    5.454000    3.512000
H       6.058000    0.097000   -2.258000
H       5.426000    0.045000   -3.901000
H       5.638000    1.588000   -3.085000
H       1.479000    1.641000   -2.981000
H       2.083000    0.730000   -4.371000
H       1.113000   -0.080000   -3.139000
H       2.961000   -3.249000   -4.803000
H       2.945000   -1.505000   -4.587000
H       4.408000   -2.422000   -4.239000
H       0.247000   -2.379000   -2.454000
H       0.568000   -4.109000   -2.281000
H       0.610000   -3.063000   -0.861000
H       4.448000   -2.146000    3.777000
H       3.033000   -2.609000    4.723000
H       3.840000   -3.789000    3.684000
H       0.043000   -2.368000    1.201000
H       0.205000   -3.518000    2.523000
H       0.003000   -1.803000    2.883000
H       2.177000    7.081000   -2.275000
H       1.723000    7.273000   -0.586000
H       3.395000    6.910000   -1.009000
H      -0.593000    4.599000   -1.154000
H       0.024000    4.195000   -2.761000
H       0.138000    3.020000   -1.445000
H       5.319000   -5.270000    1.891000
H       5.557000   -6.287000    0.471000
H       6.081000   -4.605000    0.454000
H       1.012000   -5.241000    0.067000
H       1.771000   -5.875000    1.524000
H       1.961000   -6.730000    0.000000
C       3.958000   -4.511000   -1.972000
H       3.445000   -4.738000   -2.917000
H       4.952000   -4.134000   -2.239000
H       4.151000   -5.539000   -1.630000
C      -2.645000    1.816000   -2.242000
C      -1.813000    1.227000   -3.153000
C      -2.207000    0.072000   -3.884000
C      -3.433000   -0.505000   -3.702000
C      -4.321000    0.072000   -2.757000
C      -5.634000   -0.282000   -2.327000
C      -6.064000    0.706000   -1.416000
C      -5.030000    1.666000   -1.193000
C      -5.086000    0.298000    2.023000
C      -6.478000    0.181000    2.304000
C      -4.717000   -1.956000    2.983000
C      -4.210000   -0.800000    2.336000
C      -2.899000   -0.435000    1.911000
C      -2.968000    0.881000    1.411000
C      -4.312000    1.359000    1.439000
C      -6.934000   -0.953000    2.916000
C      -6.053000   -2.016000    3.264000
C      -3.650000    4.085000    0.238000
C      -3.942000    1.262000   -2.041000
C      -6.596000    3.387000    0.780000
Si     -4.918000    2.743000    0.335000
H      -2.333000    2.710000   -1.716000
H      -0.831000    1.648000   -3.329000
H      -1.513000   -0.349000   -4.602000
H      -3.728000   -1.383000   -4.263000
H      -6.217000   -1.115000   -2.690000
H      -7.023000    0.702000   -0.911000
H      -7.152000    0.999000    2.082000
H      -4.050000   -2.764000    3.257000
H      -2.009000   -1.041000    2.014000
H      -2.126000    1.431000    1.005000
H      -7.984000   -1.044000    3.161000
H      -6.457000   -2.884000    3.769000
H      -3.800000    4.775000    1.072000
H      -2.625000    3.713000    0.313000
H      -3.741000    4.655000   -0.690000
H      -7.395000    2.676000    0.564000
H      -6.648000    3.653000    1.838000
H      -6.796000    4.289000    0.198000
C      -4.033000   -3.979000   -2.473000
C      -2.755000   -4.242000    0.721000
C      -2.338000   -1.571000   -0.921000
C      -5.501000   -2.436000   -0.081000
Al     -3.616000   -3.243000   -0.714000
Zr     -4.253000   -0.423000   -0.219000
H      -3.125000   -4.177000   -3.052000
H      -4.576000   -4.925000   -2.399000
H      -4.654000   -3.295000   -3.061000
H      -2.538000   -3.602000    1.584000
H      -3.329000   -5.102000    1.076000
H      -1.786000   -4.622000    0.375000
H      -2.133000   -0.483000   -1.034000
H      -1.584000   -1.896000   -0.202000
H      -2.049000   -1.946000   -1.909000
H      -6.109000   -2.762000   -0.926000
H      -5.523000   -3.218000    0.689000
H      -6.103000   -1.639000    0.408000
308
2d M06-2X
Al     -5.345000    1.055000   -1.841000
Al     -0.872000    3.154000    0.528000
Al     -3.660000   -1.463000   -1.121000
Al     -2.180000    1.212000   -1.525000
Al      1.887000   -7.818000    1.119000
Al     -1.792000   -6.724000   -1.437000
Al      3.181000    7.257000   -1.143000
Al     -2.590000    5.405000   -0.963000
Al      1.967000    2.533000   -0.467000
Al     -2.317000   -3.872000   -2.751000
Al      5.940000    7.045000    0.510000
Al      1.946000   -1.993000   -0.550000
Al     -0.466000   -4.117000   -0.298000
Al     -5.253000   -2.045000   -3.263000
Al     -3.954000    2.888000    0.344000
Al      5.675000    0.253000   -0.162000
Al      2.860000    0.322000    1.545000
Al      7.001000   -2.545000   -0.345000
Al      4.403000   -2.257000    1.341000
Al     -1.110000    7.450000    0.003000
Al     -0.619000   -1.409000   -2.084000
Al      7.554000   -4.995000    1.915000
Al      1.388000   -6.465000   -1.146000
Al      0.007000    0.219000    0.568000
Al      2.263000   -4.510000    1.174000
Al      4.627000    2.790000    1.229000
Al      2.915000    5.314000    0.739000
Al      0.624000    5.156000   -1.506000
Al      5.597000    4.810000   -0.982000
Al     -4.578000   -4.788000   -1.562000
Al      7.609000    2.697000    0.326000
Al      5.280000   -5.110000    0.504000
Al      8.409000   -0.156000    1.349000
Al     10.051000   -1.398000   -0.399000
O      -2.838000   -5.273000   -1.790000
O      -2.159000   -0.603000   -1.612000
O       1.235000   -3.559000    0.021000
O       1.545000    1.183000    0.658000
O       8.386000   -1.641000    0.312000
O      -0.263000   -5.779000   -0.966000
O      -2.429000    3.869000   -0.030000
O       6.713000   -4.004000    0.636000
O      -4.877000   -0.645000   -2.156000
O       0.461000   -0.969000   -0.720000
O       2.890000   -1.349000    0.854000
O      -1.113000    1.453000   -0.084000
O       1.963000    5.982000   -0.633000
O      -3.844000    1.634000   -0.999000
O       4.446000    6.064000   -0.128000
O       3.945000   -3.923000    0.809000
O       3.163000    3.562000    0.463000
O       5.625000   -1.503000    0.248000
O      -0.883000    5.976000   -1.039000
O      -1.059000   -3.118000   -1.708000
O       4.343000    1.058000    0.785000
O       7.155000    0.938000    0.645000
O      -3.904000   -2.992000   -2.186000
O       2.190000   -6.138000    0.467000
O       0.532000    3.641000   -0.513000
O       5.910000    3.448000    0.153000
C       2.637000    0.428000    3.477000
C       5.858000    0.562000   -2.077000
C       2.474000    1.877000   -2.228000
C       8.560000    2.772000   -1.406000
C       8.406000    3.476000    1.954000
C      -0.464000   -0.666000    2.238000
C       8.722000   -6.346000    1.112000
C       2.962000   -2.117000   -2.206000
C       5.220000   -6.257000   -1.065000
C      -1.497000    2.103000   -3.114000
C      -0.012000   -1.077000   -3.902000
C      -5.573000    3.993000    0.050000
C       1.795000   -4.313000    3.054000
C      -5.571000   -5.518000   -3.094000
C       6.345000    6.542000    2.346000
C       3.631000    7.440000   -3.033000
C       0.352000   -7.803000    2.331000
C       0.896000    5.059000   -3.434000
C      10.330000    0.466000    0.777000
C       3.481000   -8.922000    1.416000
C       4.881000   -2.077000    3.217000
C       2.284000   -5.900000   -2.779000
C      -1.585000   -4.158000    1.298000
C      -2.583000   -7.700000    0.076000
C       1.264000   -8.525000   -0.901000
C      -1.959000   -4.011000   -4.647000
C      -3.283000    6.883000    0.329000
C      -4.027000   -1.476000    0.785000
C       5.558000   -6.015000    2.341000
C       7.069000   -2.938000   -2.253000
C      -0.392000    7.229000    1.807000
C      -5.301000   -4.770000    0.254000
C       6.081000    8.849000   -0.227000
C       5.031000    4.398000   -2.791000
C       7.279000    6.012000   -0.895000
C      -6.741000    0.786000   -0.365000
C      -0.425000    3.285000    2.425000
C      -3.708000    2.026000    2.103000
C      -1.054000    9.092000   -1.061000
C       2.758000    5.891000    2.582000
C       8.357000   -0.245000    3.292000
C      -5.865000    2.030000   -3.452000
C       8.019000   -4.071000    3.574000
C      10.009000   -0.975000   -2.312000
C      -7.066000   -2.632000   -2.769000
C      11.379000   -2.583000    0.415000
C      -4.600000   -1.801000   -5.087000
C       2.854000    8.813000    0.012000
C      -3.612000    5.176000   -2.612000
C      -1.421000   -7.651000   -3.149000
C       4.851000    3.022000    3.149000
H       1.972000    1.258000    3.735000
H       3.566000    0.559000    4.031000
H       2.165000   -0.490000    3.839000
H       6.873000    0.265000   -2.362000
H       5.765000    1.620000   -2.325000
H       5.163000    0.001000   -2.704000
H       3.546000    1.704000   -2.334000
H       2.158000    2.527000   -3.046000
H       1.977000    0.911000   -2.374000
H       8.989000    1.785000   -1.608000
H       9.392000    3.482000   -1.414000
H       7.923000    3.000000   -2.267000
H       7.716000    3.399000    2.801000
H       8.601000    4.544000    1.805000
H       9.351000    3.032000    2.276000
H       0.134000   -1.571000    2.392000
H      -1.514000   -0.973000    2.227000
H      -0.320000   -0.026000    3.111000
H       9.035000   -7.094000    1.846000
H       9.633000   -5.886000    0.719000
H       8.244000   -6.875000    0.284000
H       2.425000   -2.666000   -2.984000
H       3.915000   -2.632000   -2.044000
H       3.192000   -1.127000   -2.608000
H       6.164000   -6.802000   -1.154000
H       5.086000   -5.688000   -1.987000
H       4.415000   -6.993000   -1.015000
H      -0.423000    1.930000   -3.243000
H      -1.643000    3.185000   -3.038000
H      -1.995000    1.778000   -4.031000
H      -0.832000   -0.724000   -4.534000
H       0.390000   -1.984000   -4.361000
H       0.774000   -0.318000   -3.940000
H      -5.861000    4.072000   -1.003000
H      -5.456000    5.014000    0.425000
H      -6.433000    3.579000    0.588000
H       1.830000   -3.259000    3.348000
H       2.481000   -4.854000    3.713000
H       0.784000   -4.673000    3.260000
H      -5.339000   -5.012000   -4.039000
H      -6.655000   -5.490000   -2.969000
H      -5.281000   -6.565000   -3.231000
H       6.427000    5.458000    2.449000
H       5.584000    6.890000    3.048000
H       7.301000    6.967000    2.663000
H       4.705000    7.592000   -3.178000
H       3.132000    8.330000   -3.427000
H       3.332000    6.590000   -3.645000
H      -0.466000   -7.216000    1.905000
H       0.615000   -7.351000    3.292000
H      -0.039000   -8.803000    2.540000
H       0.769000    6.057000   -3.865000
H       0.168000    4.404000   -3.916000
H       1.889000    4.710000   -3.722000
H      10.984000    0.542000   -0.104000
H      10.983000    0.245000    1.624000
H      10.039000    1.518000    0.879000
H       4.306000   -8.684000    0.740000
H       3.225000   -9.974000    1.252000
H       3.854000   -8.849000    2.441000
H       5.156000   -1.052000    3.475000
H       5.753000   -2.701000    3.434000
H       4.078000   -2.381000    3.893000
H       2.861000   -4.990000   -2.591000
H       1.552000   -5.667000   -3.557000
H       2.975000   -6.645000   -3.177000
H      -1.252000   -4.990000    1.927000
H      -2.631000   -4.360000    1.047000
H      -1.542000   -3.256000    1.908000
H      -2.716000   -7.058000    0.952000
H      -1.978000   -8.556000    0.390000
H      -3.570000   -8.092000   -0.193000
H       0.546000   -8.527000   -1.732000
H       0.776000   -9.231000   -0.214000
H       2.160000   -9.017000   -1.286000
H      -1.033000   -4.574000   -4.797000
H      -1.847000   -3.049000   -5.148000
H      -2.760000   -4.561000   -5.147000
H      -4.251000    6.965000   -0.177000
H      -3.110000    7.934000    0.603000
H      -3.447000    6.371000    1.281000
H      -3.764000   -0.489000    1.177000
H      -3.472000   -2.218000    1.359000
H      -5.093000   -1.642000    0.973000
H       6.279000   -6.728000    2.759000
H       4.736000   -6.698000    2.077000
H       5.183000   -5.399000    3.164000
H       7.195000   -2.048000   -2.873000
H       6.157000   -3.440000   -2.586000
H       7.900000   -3.615000   -2.476000
H      -0.985000    7.764000    2.553000
H       0.633000    7.603000    1.879000
H      -0.374000    6.175000    2.099000
H      -5.056000   -5.723000    0.735000
H      -6.391000   -4.688000    0.238000
H      -4.923000   -3.979000    0.902000
H       5.673000    8.958000   -1.236000
H       7.144000    9.108000   -0.286000
H       5.599000    9.596000    0.405000
H       3.952000    4.224000   -2.831000
H       5.516000    3.504000   -3.186000
H       5.254000    5.222000   -3.471000
H       7.977000    6.372000   -0.127000
H       7.317000    6.718000   -1.728000
H       7.820000    5.123000   -1.246000
H      -7.181000   -0.095000   -0.842000
H      -7.353000    1.695000   -0.348000
H      -6.115000    0.595000    0.511000
H      -1.057000    4.001000    2.956000
H       0.617000    3.588000    2.568000
H      -0.545000    2.322000    2.929000
H      -2.756000    1.492000    2.187000
H      -4.487000    1.283000    2.289000
H      -3.748000    2.747000    2.925000
H      -1.855000    9.109000   -1.805000
H      -0.111000    9.170000   -1.612000
H      -1.144000    9.994000   -0.452000
H       2.818000    6.978000    2.667000
H       3.568000    5.465000    3.180000
H       1.815000    5.581000    3.036000
H       8.428000    0.769000    3.699000
H       9.189000   -0.824000    3.701000
H       7.431000   -0.682000    3.672000
H      -5.006000    2.145000   -4.120000
H      -6.246000    3.032000   -3.239000
H      -6.638000    1.494000   -4.011000
H       7.287000   -4.212000    4.372000
H       8.114000   -2.994000    3.408000
H       8.983000   -4.428000    3.945000
H       9.936000   -1.886000   -2.911000
H      10.918000   -0.454000   -2.630000
H       9.159000   -0.345000   -2.587000
H      -7.095000   -3.156000   -1.808000
H      -7.545000   -3.279000   -3.506000
H      -7.692000   -1.737000   -2.660000
H      11.186000   -2.717000    1.483000
H      12.395000   -2.194000    0.310000
H      11.370000   -3.575000   -0.045000
H      -5.269000   -1.135000   -5.639000
H      -4.529000   -2.732000   -5.654000
H      -3.609000   -1.336000   -5.090000
H       1.776000    8.988000    0.094000
H       3.301000    9.725000   -0.389000
H       3.226000    8.697000    1.035000
H      -4.505000    5.806000   -2.637000
H      -3.941000    4.139000   -2.729000
H      -3.010000    5.426000   -3.490000
H      -1.356000   -8.738000   -3.049000
H      -0.503000   -7.315000   -3.645000
H      -2.240000   -7.450000   -3.848000
H       5.337000    3.954000    3.438000
H       5.466000    2.201000    3.532000
H       3.891000    2.975000    3.668000
C     -10.291000    2.661000   -0.209000
C      -9.695000    3.168000   -1.329000
C      -9.216000    2.316000   -2.365000
C      -9.311000    0.958000   -2.267000
C      -9.897000    0.394000   -1.102000
C     -10.095000   -0.953000   -0.685000
C     -10.794000   -0.918000    0.534000
C     -11.001000    0.427000    0.962000
C      -8.645000   -0.096000    3.708000
C      -8.921000   -1.356000    4.304000
C      -6.218000   -0.575000    3.859000
C      -7.276000    0.283000    3.466000
C      -7.290000    1.574000    2.859000
C      -8.630000    1.989000    2.776000
C      -9.505000    0.971000    3.263000
C      -7.877000   -2.159000    4.666000
C      -6.527000   -1.768000    4.449000
C     -12.107000    2.614000    2.937000
C     -10.430000    1.249000   -0.075000
C     -12.309000   -0.408000    3.622000
Si    -11.322000    0.924000    2.757000
Zr     -8.568000    0.080000    1.163000
C      -7.912000   -2.060000    1.241000
H     -10.695000    3.322000    0.547000
H      -9.600000    4.239000   -1.449000
H      -8.776000    2.761000   -3.248000
H      -8.957000    0.314000   -3.064000
H      -9.802000   -1.839000   -1.228000
H     -11.084000   -1.796000    1.095000
H      -9.943000   -1.652000    4.503000
H      -5.187000   -0.279000    3.707000
H      -6.426000    2.160000    2.587000
H      -8.949000    2.936000    2.361000
H      -8.074000   -3.112000    5.141000
H      -5.733000   -2.432000    4.766000
H     -12.447000    2.745000    3.966000
H     -11.408000    3.422000    2.717000
H     -12.969000    2.713000    2.276000
H     -11.963000   -1.412000    3.374000
H     -12.254000   -0.283000    4.705000
H     -13.357000   -0.334000    3.324000
H      -7.130000   -2.246000    1.978000
H      -8.733000   -2.754000    1.430000
H      -7.518000   -2.293000    0.243000
321
3d M06-2X
Al      4.057000   -4.984000   -2.872000
Al     -0.512000   -3.953000    0.031000
Al      4.019000   -1.882000   -2.566000
Al      1.312000   -3.308000   -2.405000
Al      3.221000    6.711000   -1.025000
Al      5.295000    3.464000   -3.565000
Al     -6.358000   -5.206000   -0.383000
Al     -0.595000   -6.867000   -1.283000
Al     -2.689000   -1.923000   -0.757000
Al      3.956000    0.717000   -4.470000
Al     -8.128000   -3.354000    1.594000
Al     -0.272000    1.763000   -1.679000
Al      2.893000    2.212000   -2.014000
Al      5.154000   -2.516000   -4.962000
Al      2.125000   -5.531000   -0.448000
Al     -4.495000    2.052000   -0.418000
Al     -1.856000    0.595000    0.900000
Al     -4.137000    5.071000   -1.002000
Al     -1.799000    3.554000    0.387000
Al     -2.718000   -7.730000    0.138000
Al      1.316000   -0.316000   -3.275000
Al     -2.826000    7.640000    0.749000
Al      2.572000    5.112000   -3.078000
Al      0.353000   -1.041000   -0.354000
Al      1.115000    4.206000   -0.430000
Al     -4.671000   -0.508000    1.280000
Al     -4.692000   -3.587000    1.034000
Al     -3.205000   -4.922000   -1.453000
Al     -7.019000   -1.818000   -0.339000
Al      6.467000    0.273000   -3.557000
Al     -7.263000    1.164000    0.802000
Al     -1.184000    6.312000   -0.901000
Al     -6.190000    4.068000    1.307000
Al     -7.260000    5.822000   -0.445000
O       5.279000    1.652000   -3.727000
O       2.231000   -1.781000   -2.791000
O       1.236000    2.750000   -1.497000
O      -1.413000   -0.934000    0.062000
O      -5.610000    5.171000   -0.007000
O       3.561000    3.625000   -2.902000
O       0.258000   -5.460000   -0.550000
O      -2.920000    6.216000   -0.384000
O       4.448000   -3.324000   -3.503000
O       0.411000    0.086000   -1.767000
O      -1.126000    1.919000   -0.085000
O       0.501000   -2.737000   -0.870000
O      -4.580000   -4.783000   -0.299000
O       2.529000   -4.514000   -1.918000
O      -6.538000   -3.422000    0.564000
O      -0.648000    4.631000   -0.495000
O      -4.049000   -2.013000    0.466000
O      -3.431000    3.509000   -0.376000
O      -2.326000   -6.403000   -1.043000
O       2.642000    0.909000   -3.252000
O      -3.621000    0.743000    0.501000
O      -5.894000    2.396000    0.689000
O       4.850000   -0.843000   -3.903000
O       1.947000    5.448000   -1.386000
O      -2.128000   -3.644000   -0.735000
O      -6.309000   -0.418000    0.548000
C      -1.309000    0.593000    2.776000
C      -5.196000    1.683000   -2.198000
C      -3.038000   -1.248000   -2.546000
C      -8.474000    1.479000   -0.729000
C      -7.945000    1.128000    2.653000
C       1.471000   -0.434000    1.136000
C      -3.245000    9.310000   -0.183000
C      -1.374000    2.259000   -3.204000
C      -0.827000    7.000000   -2.682000
C      -0.026000   -3.750000   -3.751000
C       0.315000   -0.383000   -4.943000
C       2.657000   -7.416000   -0.686000
C       1.689000    3.892000    1.412000
C       7.565000    0.307000   -5.183000
C      -7.757000   -2.549000    3.328000
C      -7.237000   -5.260000   -2.123000
C       4.604000    5.942000    0.128000
C      -3.754000   -4.777000   -3.318000
C      -8.218000    4.572000    1.127000
C       2.577000    8.554000   -0.830000
C      -1.896000    3.839000    2.312000
C       1.311000    5.032000   -4.555000
C       4.003000    1.784000   -0.470000
C       6.656000    3.950000   -2.228000
C       3.877000    6.732000   -3.141000
C       3.476000    0.931000   -6.331000
C      -0.586000   -8.421000    0.108000
C       4.560000   -1.820000   -0.701000
C      -0.554000    7.429000    0.720000
C      -4.395000    5.220000   -2.927000
C      -2.870000   -7.107000    1.987000
C       7.261000   -0.101000   -1.804000
C      -9.372000   -4.823000    1.261000
C      -6.742000   -1.903000   -2.257000
C      -9.008000   -1.874000    0.224000
C       5.469000   -5.455000   -1.565000
C      -0.582000   -3.601000    1.957000
C       2.658000   -4.582000    1.205000
C      -3.874000   -9.081000   -0.682000
C      -4.375000   -4.021000    2.895000
C      -5.678000    4.313000    3.169000
C       3.602000   -6.160000   -4.384000
C      -3.329000    7.310000    2.610000
C      -7.860000    5.237000   -2.216000
C       7.061000   -2.938000   -5.092000
C      -7.550000    7.627000    0.256000
C       3.903000   -2.481000   -6.467000
C      -6.666000   -6.577000    0.990000
C      -0.015000   -7.328000   -3.088000
C       5.322000    4.278000   -5.370000
C      -4.540000   -0.440000    3.223000
H      -1.112000   -0.433000    3.101000
H      -2.030000    1.034000    3.464000
H      -0.375000    1.155000    2.867000
H      -6.005000    2.394000   -2.398000
H      -5.633000    0.685000   -2.261000
H      -4.463000    1.785000   -3.000000
H      -3.733000   -0.408000   -2.565000
H      -3.401000   -2.001000   -3.247000
H      -2.082000   -0.882000   -2.938000
H      -8.365000    2.522000   -1.047000
H      -9.531000    1.334000   -0.489000
H      -8.249000    0.874000   -1.614000
H      -7.149000    0.854000    3.354000
H      -8.731000    0.373000    2.757000
H      -8.369000    2.069000    3.012000
H       1.440000    0.658000    1.227000
H       2.512000   -0.728000    0.970000
H       1.141000   -0.866000    2.085000
H      -2.961000   10.187000    0.406000
H      -4.318000    9.391000   -0.376000
H      -2.737000    9.383000   -1.148000
H      -0.799000    2.313000   -4.132000
H      -1.832000    3.241000   -3.047000
H      -2.184000    1.543000   -3.367000
H      -1.418000    7.902000   -2.862000
H      -1.090000    6.277000   -3.457000
H       0.226000    7.256000   -2.820000
H      -0.776000   -2.957000   -3.844000
H      -0.559000   -4.667000   -3.484000
H       0.408000   -3.912000   -4.741000
H       0.654000   -1.203000   -5.582000
H       0.437000    0.546000   -5.507000
H      -0.756000   -0.524000   -4.779000
H       2.280000   -7.883000   -1.601000
H       2.340000   -8.032000    0.160000
H       3.747000   -7.484000   -0.727000
H       1.181000    2.996000    1.787000
H       1.421000    4.715000    2.081000
H       2.765000    3.724000    1.500000
H       6.985000    0.069000   -6.082000
H       8.421000   -0.369000   -5.159000
H       7.947000    1.325000   -5.320000
H      -7.324000   -1.553000    3.213000
H      -7.065000   -3.150000    3.924000
H      -8.675000   -2.435000    3.911000
H      -8.225000   -4.790000   -2.099000
H      -7.395000   -6.307000   -2.398000
H      -6.662000   -4.789000   -2.920000
H       4.882000    4.942000   -0.218000
H       4.246000    5.846000    1.158000
H       5.519000    6.540000    0.158000
H      -4.197000   -5.724000   -3.643000
H      -2.909000   -4.569000   -3.979000
H      -4.501000   -3.999000   -3.486000
H      -8.989000    4.780000    0.370000
H      -8.447000    5.214000    1.981000
H      -8.515000    3.557000    1.415000
H       1.681000    8.762000   -1.422000
H       3.355000    9.242000   -1.175000
H       2.362000    8.820000    0.208000
H      -2.640000    3.192000    2.782000
H      -2.201000    4.870000    2.516000
H      -0.943000    3.666000    2.818000
H       0.407000    4.502000   -4.240000
H       1.739000    4.473000   -5.391000
H       1.000000    6.011000   -4.925000
H       4.262000    2.705000    0.062000
H       4.943000    1.319000   -0.773000
H       3.497000    1.128000    0.239000
H       6.512000    3.413000   -1.286000
H       6.663000    5.019000   -1.995000
H       7.657000    3.698000   -2.595000
H       4.348000    6.227000   -3.996000
H       4.770000    7.079000   -2.602000
H       3.386000    7.615000   -3.556000
H       3.092000    1.944000   -6.487000
H       2.711000    0.228000   -6.663000
H       4.349000    0.808000   -6.976000
H       0.168000   -8.958000   -0.480000
H      -1.212000   -9.263000    0.438000
H      -0.087000   -8.051000    1.006000
H       3.918000   -2.537000   -0.177000
H       4.445000   -0.841000   -0.236000
H       5.594000   -2.146000   -0.583000
H      -0.691000    8.462000    1.064000
H       0.424000    7.515000    0.223000
H      -0.390000    6.804000    1.603000
H      -5.096000    4.483000   -3.323000
H      -3.450000    5.093000   -3.463000
H      -4.776000    6.212000   -3.190000
H      -2.638000   -7.900000    2.703000
H      -3.877000   -6.748000    2.212000
H      -2.179000   -6.280000    2.180000
H       8.131000    0.552000   -1.679000
H       7.628000   -1.131000   -1.755000
H       6.608000    0.054000   -0.945000
H      -9.331000   -5.222000    0.244000
H     -10.388000   -4.445000    1.414000
H      -9.228000   -5.657000    1.949000
H      -5.716000   -2.203000   -2.492000
H      -6.910000   -0.934000   -2.730000
H      -7.412000   -2.620000   -2.731000
H      -9.587000   -1.714000    1.144000
H      -9.606000   -2.510000   -0.432000
H      -9.066000   -0.870000   -0.219000
H       6.387000   -4.919000   -1.828000
H       5.712000   -6.520000   -1.543000
H       5.216000   -5.159000   -0.541000
H      -0.716000   -4.506000    2.556000
H      -1.396000   -2.911000    2.207000
H       0.357000   -3.143000    2.280000
H       2.372000   -3.524000    1.196000
H       3.747000   -4.617000    1.321000
H       2.221000   -5.028000    2.105000
H      -3.396000   -9.535000   -1.555000
H      -4.810000   -8.633000   -1.032000
H      -4.144000   -9.885000    0.007000
H      -4.985000   -4.863000    3.227000
H      -4.598000   -3.168000    3.539000
H      -3.330000   -4.295000    3.056000
H      -6.162000    3.542000    3.777000
H      -5.992000    5.285000    3.556000
H      -4.602000    4.225000    3.331000
H       2.754000   -5.766000   -4.955000
H       3.333000   -7.169000   -4.058000
H       4.441000   -6.261000   -5.081000
H      -2.476000    7.098000    3.259000
H      -4.013000    6.461000    2.683000
H      -3.847000    8.180000    3.022000
H      -7.449000    5.882000   -2.998000
H      -8.950000    5.276000   -2.307000
H      -7.549000    4.216000   -2.450000
H       7.620000   -2.630000   -4.203000
H       7.558000   -2.510000   -5.963000
H       7.155000   -4.028000   -5.158000
H      -7.092000    7.746000    1.242000
H      -8.613000    7.862000    0.357000
H      -7.116000    8.387000   -0.400000
H       3.833000   -3.483000   -6.903000
H       4.183000   -1.794000   -7.269000
H       2.895000   -2.211000   -6.133000
H      -5.884000   -7.341000    0.916000
H      -7.624000   -7.083000    0.863000
H      -6.632000   -6.199000    2.017000
H       0.250000   -8.385000   -3.177000
H       0.863000   -6.745000   -3.381000
H      -0.801000   -7.125000   -3.821000
H       5.902000    5.204000   -5.420000
H       4.326000    4.497000   -5.772000
H       5.789000    3.578000   -6.071000
H      -5.350000   -0.953000    3.742000
H      -4.557000    0.607000    3.542000
H      -3.598000   -0.871000    3.572000
C       1.357000   -0.699000    5.089000
C       0.864000   -1.940000    4.804000
C       1.528000   -3.128000    5.224000
C       2.685000   -3.076000    5.945000
C       3.230000   -1.804000    6.264000
C       4.385000   -1.417000    7.004000
C       4.391000   -0.010000    7.076000
C       3.289000    0.536000    6.348000
C       5.949000    1.781000    4.447000
C       6.863000    2.168000    5.471000
C       7.832000    0.798000    3.163000
C       6.443000    1.056000    3.303000
C       5.326000    0.759000    2.471000
C       4.189000    1.349000    3.061000
C       4.529000    1.968000    4.301000
C       8.190000    1.885000    5.312000
C       8.675000    1.208000    4.155000
C       1.634000    2.797000    4.924000
C       2.558000   -0.599000    5.849000
C       3.877000    3.511000    6.972000
Si      3.272000    2.306000    5.676000
H       0.815000    0.188000    4.787000
H      -0.065000   -2.036000    4.258000
H       1.088000   -4.085000    4.974000
H       3.176000   -3.980000    6.283000
H       5.086000   -2.085000    7.481000
H       5.152000    0.575000    7.577000
H       6.515000    2.724000    6.332000
H       8.204000    0.295000    2.279000
H       5.357000    0.249000    1.520000
H       3.189000    1.293000    2.647000
H       8.899000    2.198000    6.067000
H       9.739000    1.034000    4.062000
H       1.671000    3.847000    4.629000
H       1.409000    2.218000    4.026000
H       0.816000    2.666000    5.635000
H       4.648000    3.080000    7.611000
H       4.276000    4.414000    6.507000
H       3.041000    3.797000    7.612000
C       5.865000   -4.576000    4.301000
C       7.146000   -2.520000    1.844000
Al      6.078000   -2.821000    3.459000
H       5.280000   -5.248000    3.667000
H       6.829000   -5.058000    4.480000
H       5.351000   -4.501000    5.263000
H       6.950000   -1.560000    1.360000
H       8.218000   -2.573000    2.056000
H       6.931000   -3.296000    1.103000
C       4.096000   -2.077000    3.123000
C       6.856000   -1.586000    5.068000
Zr      4.802000   -0.444000    4.669000
H       3.271000   -1.337000    3.192000
H       4.278000   -2.091000    2.042000
H       3.604000   -3.012000    3.403000
H       6.896000   -2.334000    5.859000
H       7.793000   -1.625000    4.500000
H       6.974000   -0.614000    5.586000
230
2e M06-2X
Al      4.771000   -1.131000   -0.657000
O      10.435000    0.480000   -0.040000
C       4.464000   -3.046000   -0.734000
Al      7.344000    0.626000    0.166000
C       7.077000    2.542000    0.013000
Al      9.844000   -0.287000   -1.573000
C      10.265000   -2.207000   -1.530000
C      10.354000    0.878000   -3.086000
O       7.993000   -0.074000   -1.351000
O       5.858000   -0.444000    0.738000
C       6.617000   -1.258000    3.844000
Al      7.045000   -1.449000    1.945000
O       8.254000   -0.149000    1.499000
C       7.417000   -3.157000    1.065000
Al     10.033000   -0.082000    1.627000
C      10.538000    1.678000    2.595000
C      10.813000   -1.703000    2.381000
C       7.549000   -1.667000   -4.038000
Al      7.002000   -0.249000   -2.824000
O       5.326000   -0.325000   -2.128000
C       6.795000    1.658000   -3.635000
Al      4.692000    1.048000   -3.170000
C       3.992000    0.417000   -4.890000
C       3.910000    2.536000   -2.153000
Al      4.266000    0.317000    1.613000
C       3.499000   -0.892000    2.964000
C       4.464000    2.215000    2.039000
Al     11.357000    1.949000    0.463000
C      13.284000    1.610000    0.560000
C      10.608000    3.684000   -0.055000
O       3.452000   -0.136000    0.031000
Al      1.733000    0.046000   -0.397000
C       1.391000   -0.203000   -2.319000
C       0.957000    1.498000    0.678000
H       4.145000   -3.444000    0.233000
H       3.671000   -3.267000   -1.456000
H       5.346000   -3.608000   -1.046000
H       7.909000    2.957000   -0.563000
H       6.157000    2.772000   -0.532000
H       7.032000    3.064000    0.969000
H       9.877000   -2.744000   -2.399000
H      11.346000   -2.373000   -1.499000
H       9.841000   -2.688000   -0.642000
H       9.920000    1.879000   -2.988000
H      11.441000    1.006000   -3.121000
H      10.060000    0.490000   -4.066000
H       7.547000   -1.434000    4.397000
H       6.280000   -0.252000    4.109000
H       5.880000   -1.970000    4.215000
H       6.618000   -3.890000    1.197000
H       7.573000   -3.026000   -0.011000
H       8.334000   -3.601000    1.467000
H      10.678000    1.157000    3.551000
H      11.376000    2.389000    2.625000
H       9.630000    2.279000    2.689000
H      10.299000   -2.017000    3.295000
H      10.761000   -2.536000    1.676000
H      11.866000   -1.557000    2.636000
H       7.490000   -2.639000   -3.542000
H       6.900000   -1.707000   -4.916000
H       8.576000   -1.547000   -4.392000
H       7.684000    1.443000   -4.246000
H       6.178000    2.195000   -4.367000
H       7.107000    2.391000   -2.887000
H       3.051000   -0.129000   -4.793000
H       3.807000    1.258000   -5.566000
H       4.704000   -0.247000   -5.388000
H       4.497000    3.454000   -2.248000
H       2.901000    2.763000   -2.508000
H       3.842000    2.305000   -1.086000
H       3.631000   -1.956000    2.736000
H       3.883000   -0.724000    3.970000
H       2.418000   -0.703000    3.010000
H       4.511000    2.874000    1.171000
H       3.604000    2.519000    2.643000
H       5.357000    2.402000    2.643000
H      13.719000    1.549000   -0.441000
H      13.820000    2.397000    1.097000
H      13.499000    0.661000    1.060000
H       9.721000    3.948000    0.525000
H      11.345000    4.478000    0.087000
H      10.322000    3.694000   -1.110000
H       2.038000   -0.982000   -2.741000
H       0.362000   -0.541000   -2.487000
H       1.539000    0.694000   -2.925000
H       1.335000    2.451000    0.287000
H      -0.135000    1.533000    0.636000
H       1.247000    1.453000    1.732000
Al     -5.511000   -3.204000   -0.672000
O      -5.541000   -1.798000    0.451000
Al     -4.932000   -2.084000    2.183000
C      -6.081000   -3.302000    3.218000
Al     -6.517000   -0.267000    0.237000
C      -4.408000   -0.315000    2.879000
C      -2.233000   -0.580000   -0.151000
Al     -2.659000   -2.466000    0.091000
O      -3.695000   -3.337000   -1.214000
Al     -2.411000   -3.941000    2.810000
O      -3.390000   -2.933000    1.663000
C      -2.859000   -5.834000    2.909000
O      -1.417000   -3.731000   -0.141000
Al     -2.319000   -4.780000   -1.332000
C      -3.120000   -6.417000   -0.631000
C      -1.344000   -4.687000   -3.031000
C      -9.435000   -2.533000    0.286000
Al     -9.227000   -1.208000   -1.145000
O      -5.842000   -2.527000   -2.302000
C     -10.553000    0.142000   -1.636000
Al      0.094000   -3.759000    0.850000
C       1.023000   -2.010000    0.394000
C       1.116000   -5.411000    0.656000
Al     -7.106000   -1.374000   -2.779000
C      -8.847000   -2.489000   -2.965000
C      -6.312000   -4.859000   -0.068000
C      -6.613000   -0.270000   -4.308000
O      -0.697000   -3.486000    2.447000
Al     -0.475000   -2.419000    3.893000
C      -0.591000   -0.521000    3.400000
C      -2.514000   -3.038000    4.680000
C       0.724000   -3.118000    5.267000
O      -7.513000   -0.570000   -1.221000
Al     -4.187000   -2.837000   -3.039000
C      -7.691000    0.096000    1.779000
C      -5.345000    1.370000   -0.149000
C      -4.366000   -4.425000   -4.171000
C      -3.224000   -1.193000   -3.474000
H      -5.614000   -4.272000    3.414000
H      -6.353000   -2.871000    4.186000
H      -7.015000   -3.509000    2.686000
H      -5.231000    0.402000    2.914000
H      -3.986000   -0.375000    3.886000
H      -3.629000    0.089000    2.226000
H      -1.570000   -0.397000   -1.001000
H      -3.141000    0.001000   -0.324000
H      -1.755000   -0.179000    0.749000
H      -2.279000   -6.410000    2.184000
H      -2.630000   -6.234000    3.900000
H      -3.914000   -6.031000    2.708000
H      -3.747000   -6.230000    0.243000
H      -3.745000   -6.902000   -1.387000
H      -2.355000   -7.141000   -0.337000
H      -0.292000   -4.898000   -2.808000
H      -1.676000   -5.423000   -3.764000
H      -1.364000   -3.706000   -3.515000
H      -8.473000   -2.761000    0.758000
H     -10.091000   -2.160000    1.077000
H      -9.855000   -3.478000   -0.068000
H     -10.284000    0.647000   -2.569000
H     -11.551000   -0.283000   -1.767000
H     -10.630000    0.913000   -0.864000
H       1.508000   -2.249000   -0.554000
H       0.155000   -1.349000    0.321000
H       1.711000   -1.775000    1.205000
H       1.538000   -5.519000   -0.346000
H       1.950000   -5.456000    1.363000
H       0.489000   -6.287000    0.845000
H      -9.936000   -2.379000   -2.873000
H      -8.740000   -2.482000   -4.058000
H      -8.615000   -3.503000   -2.631000
H      -7.394000   -4.773000    0.053000
H      -6.114000   -5.668000   -0.776000
H      -5.899000   -5.159000    0.899000
H      -7.448000    0.348000   -4.646000
H      -5.791000    0.402000   -4.048000
H      -6.279000   -0.865000   -5.163000
H      -0.255000    0.145000    4.198000
H       0.021000   -0.301000    2.521000
H      -1.620000   -0.247000    3.150000
H      -2.298000   -3.781000    5.451000
H      -2.309000   -2.053000    5.121000
H      -3.611000   -3.002000    4.603000
H       0.608000   -4.197000    5.396000
H       1.768000   -2.927000    5.002000
H       0.549000   -2.644000    6.237000
H      -7.415000    1.022000    2.293000
H      -8.736000    0.211000    1.471000
H      -7.674000   -0.705000    2.525000
H      -4.729000    1.383000    0.757000
H      -4.799000    1.275000   -1.088000
H      -6.172000    2.091000   -0.180000
H      -5.305000   -4.354000   -4.731000
H      -3.557000   -4.541000   -4.893000
H      -4.421000   -5.351000   -3.589000
H      -2.141000   -1.343000   -3.453000
H      -3.483000   -0.799000   -4.460000
H      -3.460000   -0.426000   -2.731000
C      -1.296000    3.852000   -1.472000
C      -0.922000    2.668000   -2.039000
C      -1.841000    1.891000   -2.795000
C      -3.132000    2.295000   -2.981000
C      -3.551000    3.525000   -2.412000
C      -4.790000    4.231000   -2.455000
C      -4.598000    5.464000   -1.801000
C      -3.290000    5.534000   -1.242000
C      -4.400000    5.116000    2.292000
C      -5.409000    6.029000    2.692000
C      -5.581000    3.307000    3.500000
C      -4.481000    3.746000    2.717000
C      -3.301000    3.082000    2.264000
C      -2.512000    4.031000    1.595000
C      -3.184000    5.294000    1.537000
C      -6.449000    5.577000    3.451000
C      -6.541000    4.213000    3.848000
C      -0.941000    7.026000    0.250000
C      -2.628000    4.317000   -1.653000
C      -3.865000    8.105000    0.324000
Si     -2.762000    6.596000    0.233000
H      -0.576000    4.453000   -0.930000
H       0.094000    2.312000   -1.924000
H      -1.501000    0.968000   -3.245000
H      -3.815000    1.711000   -3.587000
H      -5.684000    3.915000   -2.970000
H      -5.360000    6.220000   -1.688000
H      -5.339000    7.073000    2.415000
H      -5.627000    2.283000    3.848000
H      -3.022000    2.063000    2.485000
H      -1.546000    3.813000    1.160000
H      -7.217000    6.268000    3.775000
H      -7.378000    3.901000    4.460000
H      -0.762000    7.811000    0.987000
H      -0.323000    6.171000    0.528000
H      -0.614000    7.388000   -0.726000
H      -4.920000    7.843000    0.232000
H      -3.723000    8.637000    1.267000
H      -3.614000    8.786000   -0.491000
Zr     -4.452000    3.794000    0.055000
C      -6.560000    4.558000    0.222000
H      -7.007000    4.156000    1.136000
H      -6.642000    5.645000    0.268000
H      -7.133000    4.215000   -0.644000
230
2e MN15
Al      4.639000   -1.246000   -0.354000
O      10.304000    0.498000   -0.267000
C       4.302000   -3.145000   -0.196000
Al      7.221000    0.586000    0.098000
C       6.937000    2.460000   -0.286000
Al      9.648000   -0.535000   -1.597000
C      10.102000   -2.404000   -1.235000
C      10.052000    0.340000   -3.313000
O       7.811000   -0.309000   -1.327000
O       5.802000   -0.417000    0.884000
C       6.800000   -0.834000    3.997000
Al      7.091000   -1.244000    2.116000
O       8.223000    0.027000    1.463000
C       7.424000   -3.022000    1.392000
Al      9.986000    0.239000    1.484000
C      10.330000    2.197000    2.049000
C      10.902000   -1.113000    2.532000
C       7.219000   -2.299000   -3.677000
Al      6.757000   -0.688000   -2.705000
O       5.119000   -0.631000   -1.932000
C       6.523000    1.069000   -3.780000
Al      4.459000    0.557000   -3.160000
C       3.734000   -0.343000   -4.732000
C       3.693000    2.184000   -2.386000
Al      4.258000    0.406000    1.773000
C       3.614000   -0.707000    3.249000
C       4.440000    2.331000    1.988000
Al     11.180000    2.057000   -0.045000
C      13.095000    1.756000    0.164000
C      10.447000    3.634000   -0.930000
O       3.364000   -0.176000    0.288000
Al      1.635000   -0.051000   -0.080000
C       1.260000   -0.537000   -1.945000
C       0.882000    1.446000    0.932000
H       4.040000   -3.426000    0.831000
H       3.456000   -3.429000   -0.833000
H       5.149000   -3.764000   -0.500000
H       7.728000    2.788000   -0.969000
H       5.982000    2.633000   -0.793000
H       6.961000    3.108000    0.593000
H       9.470000   -3.104000   -1.791000
H      11.141000   -2.628000   -1.495000
H       9.981000   -2.646000   -0.172000
H       9.626000    1.350000   -3.358000
H      11.136000    0.450000   -3.439000
H       9.694000   -0.203000   -4.194000
H       7.784000   -0.885000    4.481000
H       6.425000    0.182000    4.158000
H       6.141000   -1.523000    4.528000
H       6.644000   -3.741000    1.660000
H       7.490000   -3.000000    0.297000
H       8.374000   -3.427000    1.757000
H      10.372000    1.877000    3.100000
H      11.159000    2.918000    2.015000
H       9.408000    2.775000    1.935000
H      10.553000   -1.109000    3.571000
H      10.734000   -2.121000    2.139000
H      11.984000   -0.951000    2.556000
H       7.129000   -3.171000   -3.020000
H       6.555000   -2.464000   -4.530000
H       8.246000   -2.288000   -4.054000
H       7.364000    0.741000   -4.409000
H       5.872000    1.527000   -4.537000
H       6.902000    1.887000   -3.159000
H       2.759000   -0.807000   -4.568000
H       3.618000    0.363000   -5.562000
H       4.413000   -1.130000   -5.078000
H       4.324000    3.061000   -2.562000
H       2.715000    2.402000   -2.829000
H       3.556000    2.106000   -1.301000
H       3.785000   -1.780000    3.090000
H       4.034000   -0.451000    4.223000
H       2.527000   -0.567000    3.332000
H       4.380000    2.888000    1.049000
H       3.633000    2.688000    2.637000
H       5.382000    2.608000    2.473000
H      13.569000    1.502000   -0.790000
H      13.617000    2.635000    0.555000
H      13.293000    0.925000    0.849000
H       9.650000    4.109000   -0.350000
H      11.225000    4.385000   -1.094000
H      10.027000    3.388000   -1.911000
H       1.970000   -1.314000   -2.265000
H       0.265000   -0.992000   -2.043000
H       1.322000    0.267000   -2.685000
H       1.240000    2.395000    0.513000
H      -0.214000    1.470000    0.925000
H       1.201000    1.422000    1.980000
Al     -5.436000   -3.083000   -0.808000
O      -5.502000   -1.691000    0.321000
Al     -5.091000   -2.038000    2.095000
C      -6.320000   -3.302000    2.955000
Al     -6.427000   -0.135000    0.084000
C      -4.720000   -0.337000    3.006000
C      -2.398000   -0.492000   -0.169000
Al     -2.691000   -2.385000    0.172000
O      -3.600000   -3.258000   -1.214000
Al     -2.687000   -3.943000    2.883000
O      -3.510000   -2.870000    1.686000
C      -3.200000   -5.811000    2.932000
O      -1.417000   -3.617000    0.038000
Al     -2.186000   -4.650000   -1.250000
C      -2.942000   -6.336000   -0.648000
C      -1.079000   -4.469000   -2.851000
C      -9.385000   -2.356000   -0.034000
Al     -9.060000   -1.048000   -1.444000
O      -5.647000   -2.398000   -2.447000
C     -10.324000    0.317000   -2.019000
Al     -0.033000   -3.769000    1.184000
C       0.959000   -2.037000    0.902000
C       0.910000   -5.449000    0.920000
Al     -6.868000   -1.217000   -2.952000
C      -8.581000   -2.347000   -3.200000
C      -6.264000   -4.755000   -0.316000
C      -6.322000   -0.063000   -4.415000
O      -0.936000   -3.565000    2.719000
Al     -0.884000   -2.440000    4.133000
C      -0.907000   -0.572000    3.545000
C      -2.939000   -3.043000    4.738000
C       0.204000   -3.027000    5.632000
O      -7.349000   -0.425000   -1.418000
Al     -3.977000   -2.826000   -3.077000
C      -7.665000    0.183000    1.571000
C      -5.262000    1.507000   -0.280000
C      -4.152000   -4.509000   -4.049000
C      -2.976000   -1.249000   -3.624000
H      -5.883000   -4.292000    3.128000
H      -6.653000   -2.923000    3.927000
H      -7.221000   -3.465000    2.354000
H      -5.487000   -0.133000    3.760000
H      -3.751000   -0.358000    3.517000
H      -4.704000    0.526000    2.333000
H      -1.415000   -0.252000   -0.587000
H      -3.132000   -0.158000   -0.911000
H      -2.533000    0.116000    0.732000
H      -2.501000   -6.421000    2.351000
H      -3.180000   -6.189000    3.959000
H      -4.201000   -6.000000    2.533000
H      -3.687000   -6.205000    0.140000
H      -3.426000   -6.870000   -1.472000
H      -2.164000   -6.999000   -0.252000
H      -0.037000   -4.574000   -2.521000
H      -1.263000   -5.245000   -3.597000
H      -1.138000   -3.502000   -3.362000
H      -8.448000   -2.665000    0.445000
H     -10.017000   -1.942000    0.757000
H      -9.873000   -3.263000   -0.402000
H      -9.975000    0.828000   -2.922000
H     -11.315000   -0.093000   -2.235000
H     -10.455000    1.082000   -1.247000
H       1.422000   -2.257000   -0.065000
H       0.115000   -1.335000    0.869000
H       1.675000   -1.826000    1.696000
H       1.271000   -5.542000   -0.111000
H       1.779000   -5.563000    1.573000
H       0.250000   -6.303000    1.108000
H      -9.668000   -2.198000   -3.256000
H      -8.330000   -2.430000   -4.268000
H      -8.419000   -3.339000   -2.768000
H      -7.354000   -4.700000   -0.251000
H      -6.009000   -5.521000   -1.056000
H      -5.897000   -5.105000    0.655000
H      -7.177000    0.401000   -4.914000
H      -5.690000    0.752000   -4.043000
H      -5.741000   -0.589000   -5.179000
H      -1.346000    0.099000    4.291000
H       0.108000   -0.208000    3.354000
H      -1.474000   -0.440000    2.615000
H      -2.782000   -3.785000    5.525000
H      -2.811000   -2.054000    5.202000
H      -4.025000   -3.042000    4.546000
H       0.084000   -4.094000    5.837000
H       1.267000   -2.849000    5.437000
H      -0.043000   -2.484000    6.550000
H      -7.334000    1.003000    2.218000
H      -8.660000    0.459000    1.199000
H      -7.808000   -0.695000    2.212000
H      -4.363000    1.396000    0.339000
H      -5.056000    1.593000   -1.351000
H      -5.978000    2.260000    0.089000
H      -5.064000   -4.482000   -4.656000
H      -3.318000   -4.726000   -4.718000
H      -4.260000   -5.367000   -3.374000
H      -1.959000   -1.258000   -3.217000
H      -2.895000   -1.146000   -4.710000
H      -3.468000   -0.350000   -3.242000
C      -1.014000    3.843000   -1.417000
C      -0.658000    2.660000   -2.001000
C      -1.578000    1.921000   -2.790000
C      -2.854000    2.368000   -3.001000
C      -3.250000    3.600000   -2.422000
C      -4.465000    4.343000   -2.482000
C      -4.255000    5.557000   -1.800000
C      -2.967000    5.571000   -1.193000
C      -4.219000    5.048000    2.255000
C      -5.208000    5.972000    2.678000
C      -5.497000    3.215000    3.314000
C      -4.353000    3.661000    2.600000
C      -3.170000    2.991000    2.158000
C      -2.335000    3.952000    1.567000
C      -2.978000    5.230000    1.544000
C      -6.286000    5.514000    3.380000
C      -6.437000    4.133000    3.687000
C      -0.681000    6.953000    0.438000
C      -2.328000    4.345000   -1.617000
C      -3.567000    8.058000    0.411000
Si     -2.486000    6.557000    0.321000
H      -0.291000    4.413000   -0.846000
H       0.350000    2.285000   -1.877000
H      -1.254000    0.993000   -3.244000
H      -3.537000    1.822000   -3.640000
H      -5.356000    4.061000   -3.025000
H      -4.996000    6.334000   -1.691000
H      -5.097000    7.026000    2.462000
H      -5.590000    2.174000    3.596000
H      -2.917000    1.955000    2.338000
H      -1.356000    3.735000    1.162000
H      -7.039000    6.212000    3.722000
H      -7.305000    3.813000    4.250000
H      -0.519000    7.684000    1.233000
H      -0.084000    6.072000    0.683000
H      -0.304000    7.376000   -0.495000
H      -4.621000    7.801000    0.278000
H      -3.459000    8.573000    1.367000
H      -3.290000    8.757000   -0.381000
Zr     -4.209000    3.842000   -0.019000
C      -6.268000    4.732000    0.105000
H      -6.775000    4.337000    0.992000
H      -6.306000    5.822000    0.162000
H      -6.813000    4.422000   -0.795000
243
3e M06-2X
Al     -4.323000   -1.025000    0.421000
O     -10.061000    0.246000    1.172000
C      -3.549000   -2.212000    1.747000
Al     -7.394000   -0.250000   -0.289000
C      -7.693000    0.981000   -1.760000
Al     -8.812000    0.930000    2.290000
C      -8.734000   -0.171000    3.918000
C      -9.041000    2.894000    2.346000
O      -7.260000    0.612000    1.278000
O      -5.969000   -1.522000   -0.380000
C      -7.505000   -4.403000   -0.970000
Al     -7.189000   -2.931000    0.277000
O      -8.469000   -1.652000    0.001000
C      -6.796000   -3.170000    2.180000
Al    -10.133000   -1.471000    0.614000
C     -11.381000   -1.129000   -1.004000
C     -10.684000   -2.910000    1.811000
C      -5.562000    1.722000    3.699000
Al     -5.806000    1.510000    1.781000
O      -4.486000    0.686000    0.846000
C      -5.798000    3.257000    0.640000
Al     -3.889000    2.245000    0.079000
C      -2.548000    3.185000    1.165000
C      -3.927000    2.173000   -1.882000
Al     -5.024000   -1.949000   -2.062000
C      -4.526000   -3.845000   -2.186000
C      -5.829000   -1.077000   -3.616000
Al    -11.478000    0.817000    0.208000
C     -13.137000    0.746000    1.249000
C     -11.149000    2.188000   -1.153000
O      -3.617000   -1.130000   -1.223000
Al     -1.926000   -0.884000   -1.737000
C      -0.999000    0.263000   -0.426000
C      -1.795000   -0.766000   -3.686000
H      -3.566000   -3.254000    1.415000
H      -2.503000   -1.939000    1.916000
H      -4.051000   -2.166000    2.715000
H      -8.404000    1.737000   -1.411000
H      -6.786000    1.509000   -2.065000
H      -8.113000    0.507000   -2.649000
H      -7.981000    0.178000    4.630000
H      -9.698000   -0.173000    4.435000
H      -8.494000   -1.212000    3.682000
H      -8.923000    3.339000    1.353000
H     -10.048000    3.151000    2.692000
H      -8.347000    3.405000    3.020000
H      -8.471000   -4.844000   -0.699000
H      -7.589000   -4.074000   -2.009000
H      -6.761000   -5.199000   -0.926000
H      -5.958000   -3.845000    2.369000
H      -6.572000   -2.217000    2.670000
H      -7.671000   -3.589000    2.689000
H     -11.659000   -2.190000   -1.047000
H     -12.353000   -0.656000   -1.199000
H     -10.762000   -0.928000   -1.882000
H     -10.421000   -3.895000    1.414000
H     -10.207000   -2.814000    2.789000
H     -11.764000   -2.904000    1.972000
H      -5.464000    0.746000    4.183000
H      -4.655000    2.290000    3.920000
H      -6.399000    2.236000    4.177000
H      -6.374000    3.722000    1.453000
H      -5.128000    4.084000    0.373000
H      -6.496000    3.132000   -0.192000
H      -1.586000    2.670000    1.212000
H      -2.360000    4.189000    0.769000
H      -2.902000    3.304000    2.193000
H      -4.300000    3.104000   -2.319000
H      -2.936000    1.992000   -2.306000
H      -4.569000    1.361000   -2.233000
H      -4.247000   -4.290000   -1.225000
H      -5.288000   -4.480000   -2.638000
H      -3.643000   -3.909000   -2.835000
H      -5.793000    0.012000   -3.618000
H      -5.298000   -1.427000   -4.507000
H      -6.876000   -1.372000   -3.739000
H     -13.170000    1.556000    1.984000
H     -14.028000    0.845000    0.623000
H     -13.223000   -0.192000    1.804000
H     -10.646000    1.793000   -2.038000
H     -12.092000    2.633000   -1.479000
H     -10.529000    2.999000   -0.759000
H      -1.376000    0.118000    0.594000
H       0.063000   -0.005000   -0.398000
H      -1.064000    1.332000   -0.636000
H      -2.388000    0.078000   -4.053000
H      -0.768000   -0.625000   -4.029000
H      -2.184000   -1.666000   -4.173000
Al      5.339000   -2.850000    1.648000
O       5.877000   -2.470000   -0.009000
Al      5.445000   -3.607000   -1.384000
C       6.489000   -5.273000   -1.233000
Al      7.189000   -1.225000   -0.431000
C       5.305000   -2.656000   -3.111000
C       2.715000   -0.884000   -1.053000
Al      2.815000   -2.549000   -0.051000
O       3.492000   -2.349000    1.705000
Al      2.900000   -5.469000   -1.220000
O       3.709000   -3.911000   -0.790000
C       3.374000   -6.999000   -0.116000
O       1.384000   -3.332000    0.673000
Al      1.852000   -3.192000    2.432000
C       2.260000   -4.879000    3.329000
C       0.683000   -1.810000    3.194000
C       9.315000   -3.788000    1.654000
Al      9.397000   -1.844000    1.902000
O       5.654000   -1.357000    2.598000
C      11.053000   -0.803000    1.946000
Al      0.111000   -4.291000   -0.169000
C      -0.998000   -2.885000   -1.122000
C      -0.830000   -5.474000    1.071000
Al      7.201000   -0.477000    2.699000
C       8.411000   -1.546000    3.989000
C       5.663000   -4.605000    2.405000
C       6.899000    1.416000    3.093000
O       1.148000   -5.065000   -1.413000
Al      1.157000   -5.120000   -3.228000
C       1.109000   -3.309000   -3.987000
C       3.266000   -5.835000   -3.247000
C       0.178000   -6.628000   -3.999000
O       8.006000   -0.962000    1.171000
Al      3.926000   -0.826000    2.835000
C       8.511000   -2.093000   -1.616000
C       6.373000    0.501000   -0.939000
C       3.471000   -1.176000    4.711000
C       3.447000    0.880000    1.979000
H       6.122000   -6.120000   -1.820000
H       7.512000   -5.078000   -1.573000
H       6.558000   -5.609000   -0.194000
H       5.931000   -3.121000   -3.878000
H       4.272000   -2.676000   -3.477000
H       5.601000   -1.604000   -3.056000
H       2.393000   -0.067000   -0.401000
H       3.713000   -0.640000   -1.433000
H       2.034000   -0.926000   -1.906000
H       2.988000   -6.889000    0.901000
H       2.953000   -7.921000   -0.523000
H       4.457000   -7.129000   -0.044000
H       2.925000   -5.516000    2.742000
H       2.732000   -4.725000    4.303000
H       1.336000   -5.438000    3.503000
H      -0.341000   -2.053000    2.890000
H       0.695000   -1.762000    4.284000
H       0.883000   -0.802000    2.814000
H       8.439000   -4.075000    1.064000
H      10.195000   -4.147000    1.113000
H       9.270000   -4.334000    2.600000
H      10.879000    0.212000    2.315000
H      11.816000   -1.261000    2.581000
H      11.480000   -0.713000    0.944000
H      -1.438000   -2.429000   -0.232000
H      -0.203000   -2.312000   -1.611000
H      -1.714000   -3.349000   -1.798000
H      -1.184000   -4.932000    1.955000
H      -1.705000   -5.942000    0.612000
H      -0.177000   -6.278000    1.423000
H       9.476000   -1.790000    4.099000
H       8.277000   -0.839000    4.819000
H       7.866000   -2.456000    4.256000
H       6.725000   -4.856000    2.441000
H       5.264000   -4.668000    3.420000
H       5.164000   -5.375000    1.808000
H       7.828000    1.992000    3.122000
H       6.258000    1.849000    2.318000
H       6.392000    1.561000    4.051000
H       1.467000   -3.283000   -5.020000
H       0.094000   -2.901000   -3.996000
H       1.735000   -2.618000   -3.413000
H       3.268000   -6.919000   -3.384000
H       3.075000   -5.402000   -4.240000
H       4.314000   -5.538000   -3.114000
H       0.389000   -7.557000   -3.464000
H      -0.902000   -6.466000   -3.953000
H       0.433000   -6.785000   -5.051000
H       8.108000   -2.383000   -2.591000
H       9.343000   -1.408000   -1.811000
H       8.937000   -2.995000   -1.165000
H       5.720000    0.897000   -0.153000
H       7.159000    1.246000   -1.100000
H       5.784000    0.454000   -1.859000
H       4.314000   -0.848000    5.329000
H       2.583000   -0.644000    5.054000
H       3.323000   -2.238000    4.930000
H       2.363000    0.963000    1.849000
H       3.769000    1.698000    2.633000
H       3.922000    1.016000    1.004000
C       5.534000    4.758000    0.807000
C       6.566000    4.064000    0.241000
C       6.894000    4.203000   -1.139000
C       6.173000    5.018000   -1.962000
C       5.078000    5.736000   -1.417000
C       4.150000    6.647000   -2.000000
C       3.334000    7.141000   -0.965000
C       3.674000    6.530000    0.281000
C       0.411000    5.250000   -0.074000
C      -0.334000    6.370000   -0.546000
C      -0.723000    3.814000   -1.745000
C       0.225000    3.964000   -0.698000
C       1.099000    3.044000   -0.047000
C       1.755000    3.746000    0.984000
C       1.380000    5.120000    0.981000
C      -1.240000    6.183000   -1.551000
C      -1.436000    4.904000   -2.149000
C       3.244000    5.846000    3.325000
C       4.773000    5.646000   -0.011000
C       1.608000    8.110000    1.951000
Si      2.471000    6.466000    1.740000
H       5.328000    4.672000    1.866000
H       7.163000    3.400000    0.853000
H       7.738000    3.652000   -1.531000
H       6.428000    5.127000   -3.008000
H       4.127000    6.953000   -3.034000
H       2.534000    7.857000   -1.105000
H      -0.219000    7.338000   -0.075000
H      -0.872000    2.847000   -2.207000
H       1.192000    1.990000   -0.256000
H       2.488000    3.299000    1.644000
H      -1.834000    7.019000   -1.899000
H      -2.176000    4.799000   -2.932000
H       2.528000    5.956000    4.141000
H       3.521000    4.792000    3.271000
H       4.136000    6.424000    3.573000
H       1.395000    8.597000    0.999000
H       0.670000    7.987000    2.495000
H       2.251000    8.779000    2.527000
C       3.977000    3.082000   -4.835000
C       1.235000    1.551000   -3.441000
C       3.794000    2.735000   -1.613000
C       1.821000    4.921000   -3.302000
Al      2.646000    2.918000   -3.409000
Zr      2.671000    4.745000   -1.084000
H       4.571000    2.169000   -4.926000
H       3.512000    3.261000   -5.807000
H       4.670000    3.906000   -4.642000
H       0.821000    1.299000   -2.461000
H       0.400000    1.832000   -4.090000
H       1.651000    0.626000   -3.852000
H       3.976000    2.897000   -0.531000
H       3.465000    1.687000   -1.591000
H       4.793000    2.770000   -2.051000
H       2.443000    5.452000   -4.021000
H       0.989000    4.454000   -3.845000
H       1.272000    5.704000   -2.743000
243
3e MN15
Al      4.320000   -1.014000   -0.465000
O      10.078000    0.235000   -1.055000
C       3.568000   -2.239000   -1.761000
Al      7.382000   -0.261000    0.295000
C       7.726000    0.993000    1.729000
Al      8.873000    0.910000   -2.219000
C       8.892000   -0.172000   -3.849000
C       9.089000    2.866000   -2.237000
O       7.282000    0.571000   -1.283000
O       5.946000   -1.511000    0.360000
C       7.434000   -4.422000    0.907000
Al      7.169000   -2.915000   -0.293000
O       8.451000   -1.670000    0.059000
C       6.848000   -3.083000   -2.209000
Al     10.133000   -1.466000   -0.471000
C      11.248000   -1.062000    1.219000
C      10.772000   -2.920000   -1.587000
C       5.667000    1.656000   -3.750000
Al      5.854000    1.469000   -1.832000
O       4.500000    0.679000   -0.930000
C       5.822000    3.231000   -0.726000
Al      3.911000    2.259000   -0.214000
C       2.618000    3.187000   -1.352000
C       3.908000    2.238000    1.741000
Al      4.964000   -1.927000    2.017000
C       4.432000   -3.805000    2.130000
C       5.760000   -1.070000    3.572000
Al     11.482000    0.781000   -0.064000
C      13.147000    0.555000   -1.056000
C      11.202000    2.248000    1.190000
O       3.591000   -1.084000    1.163000
Al      1.892000   -0.831000    1.634000
C       1.013000    0.263000    0.258000
C       1.752000   -0.689000    3.571000
H       3.606000   -3.275000   -1.403000
H       2.512000   -1.997000   -1.934000
H       4.062000   -2.210000   -2.734000
H       8.427000    1.734000    1.325000
H       6.845000    1.542000    2.070000
H       8.189000    0.539000    2.608000
H       8.112000    0.107000   -4.563000
H       9.853000   -0.085000   -4.367000
H       8.749000   -1.235000   -3.622000
H       8.919000    3.291000   -1.239000
H      10.113000    3.133000   -2.523000
H       8.428000    3.393000   -2.933000
H       8.401000   -4.867000    0.637000
H       7.506000   -4.124000    1.958000
H       6.683000   -5.211000    0.831000
H       6.044000   -3.779000   -2.462000
H       6.608000   -2.117000   -2.670000
H       7.757000   -3.448000   -2.701000
H      11.402000   -2.143000    1.354000
H      12.250000   -0.677000    1.452000
H      10.589000   -0.739000    2.032000
H      10.483000   -3.895000   -1.177000
H      10.361000   -2.863000   -2.600000
H      11.862000   -2.920000   -1.679000
H       5.595000    0.675000   -4.230000
H       4.763000    2.215000   -4.010000
H       6.518000    2.173000   -4.205000
H       6.400000    3.682000   -1.545000
H       5.154000    4.064000   -0.464000
H       6.517000    3.113000    0.112000
H       1.636000    2.709000   -1.403000
H       2.461000    4.216000   -1.004000
H       2.998000    3.252000   -2.378000
H       4.188000    3.213000    2.153000
H       2.933000    1.977000    2.166000
H       4.620000    1.502000    2.126000
H       4.106000   -4.225000    1.170000
H       5.184000   -4.474000    2.549000
H       3.567000   -3.851000    2.807000
H       5.710000    0.021000    3.585000
H       5.234000   -1.432000    4.463000
H       6.812000   -1.351000    3.694000
H      13.258000    1.319000   -1.832000
H      14.031000    0.622000   -0.414000
H      13.180000   -0.417000   -1.560000
H      10.695000    1.933000    2.106000
H      12.157000    2.695000    1.480000
H      10.597000    3.045000    0.745000
H       1.463000    0.103000   -0.733000
H      -0.039000   -0.033000    0.157000
H       1.034000    1.340000    0.438000
H       2.262000    0.207000    3.942000
H       0.720000   -0.658000    3.933000
H       2.237000   -1.550000    4.048000
Al     -5.323000   -2.864000   -1.604000
O      -5.848000   -2.526000    0.058000
Al     -5.394000   -3.688000    1.399000
C      -6.427000   -5.348000    1.218000
Al     -7.182000   -1.325000    0.517000
C      -5.205000   -2.770000    3.130000
C      -2.723000   -0.924000    1.084000
Al     -2.814000   -2.574000    0.067000
O      -3.497000   -2.327000   -1.671000
Al     -2.830000   -5.513000    1.164000
O      -3.669000   -3.969000    0.772000
C      -3.279000   -7.025000    0.041000
O      -1.378000   -3.309000   -0.677000
Al     -1.833000   -3.086000   -2.422000
C      -2.144000   -4.738000   -3.398000
C      -0.697000   -1.622000   -3.051000
C      -9.262000   -3.953000   -1.497000
Al     -9.383000   -2.028000   -1.792000
O      -5.687000   -1.373000   -2.526000
C     -11.057000   -1.032000   -1.857000
Al     -0.087000   -4.264000    0.126000
C       0.982000   -2.845000    1.081000
C       0.875000   -5.351000   -1.171000
Al     -7.274000   -0.582000   -2.598000
C      -8.400000   -1.775000   -3.845000
C      -5.590000   -4.594000   -2.422000
C      -7.086000    1.309000   -3.024000
O      -1.086000   -5.101000    1.352000
Al     -1.088000   -5.205000    3.159000
C      -1.012000   -3.431000    3.978000
C      -3.173000   -5.923000    3.177000
C      -0.113000   -6.726000    3.884000
O      -8.036000   -1.087000   -1.064000
Al     -3.978000   -0.818000   -2.788000
C      -8.451000   -2.219000    1.725000
C      -6.434000    0.430000    1.000000
C      -3.535000   -1.191000   -4.653000
C      -3.539000    0.913000   -1.981000
H      -6.068000   -6.202000    1.803000
H      -7.459000   -5.163000    1.538000
H      -6.473000   -5.678000    0.174000
H      -5.816000   -3.232000    3.913000
H      -4.161000   -2.807000    3.468000
H      -5.488000   -1.712000    3.092000
H      -2.353000   -0.112000    0.448000
H      -3.729000   -0.650000    1.423000
H      -2.079000   -0.974000    1.968000
H      -2.887000   -6.898000   -0.974000
H      -2.850000   -7.951000    0.435000
H      -4.360000   -7.170000   -0.044000
H      -2.685000   -5.479000   -2.802000
H      -2.710000   -4.590000   -4.322000
H      -1.183000   -5.184000   -3.677000
H       0.319000   -1.854000   -2.702000
H      -0.646000   -1.493000   -4.133000
H      -0.947000   -0.649000   -2.610000
H      -8.351000   -4.217000   -0.948000
H     -10.106000   -4.312000   -0.900000
H      -9.260000   -4.526000   -2.430000
H     -10.901000   -0.013000   -2.225000
H     -11.801000   -1.506000   -2.503000
H     -11.504000   -0.949000   -0.861000
H       1.448000   -2.410000    0.190000
H       0.176000   -2.250000    1.526000
H       1.683000   -3.270000    1.799000
H       1.175000   -4.742000   -2.034000
H       1.788000   -5.796000   -0.765000
H       0.256000   -6.168000   -1.557000
H      -9.466000   -1.974000   -4.022000
H      -8.156000   -1.140000   -4.708000
H      -7.873000   -2.722000   -4.000000
H      -6.638000   -4.899000   -2.464000
H      -5.198000   -4.589000   -3.444000
H      -5.045000   -5.369000   -1.871000
H      -8.036000    1.849000   -3.059000
H      -6.458000    1.785000   -2.260000
H      -6.586000    1.462000   -3.986000
H      -1.401000   -3.437000    5.001000
H       0.015000   -3.057000    4.034000
H      -1.598000   -2.692000    3.418000
H      -3.133000   -7.007000    3.316000
H      -3.014000   -5.474000    4.169000
H      -4.232000   -5.674000    3.019000
H      -0.329000   -7.644000    3.329000
H       0.970000   -6.569000    3.841000
H      -0.366000   -6.908000    4.933000
H      -8.020000   -2.539000    2.679000
H      -9.269000   -1.530000    1.967000
H      -8.905000   -3.105000    1.267000
H      -5.780000    0.837000    0.218000
H      -7.260000    1.143000    1.121000
H      -5.866000    0.437000    1.936000
H      -4.387000   -0.873000   -5.267000
H      -2.652000   -0.664000   -5.020000
H      -3.391000   -2.258000   -4.862000
H      -2.454000    1.034000   -1.888000
H      -3.905000    1.709000   -2.643000
H      -3.985000    1.065000   -0.993000
C      -5.617000    4.745000   -0.713000
C      -6.611000    4.032000   -0.102000
C      -6.877000    4.162000    1.290000
C      -6.131000    4.986000    2.083000
C      -5.078000    5.727000    1.490000
C      -4.140000    6.652000    2.032000
C      -3.386000    7.167000    0.961000
C      -3.774000    6.552000   -0.269000
C      -0.501000    5.342000   -0.046000
C       0.252000    6.469000    0.391000
C       0.715000    3.919000    1.574000
C      -0.280000    4.061000    0.572000
C      -1.181000    3.134000   -0.034000
C      -1.885000    3.829000   -1.037000
C      -1.517000    5.205000   -1.054000
C       1.206000    6.292000    1.356000
C       1.440000    5.017000    1.942000
C      -3.454000    5.894000   -3.304000
C      -4.838000    5.647000    0.072000
C      -1.842000    8.166000   -1.999000
Si     -2.646000    6.518000   -1.761000
H      -5.455000    4.659000   -1.781000
H      -7.226000    3.359000   -0.688000
H      -7.690000    3.592000    1.720000
H      -6.338000    5.083000    3.142000
H      -4.072000    6.952000    3.066000
H      -2.585000    7.890000    1.063000
H       0.105000    7.437000   -0.072000
H       0.892000    2.955000    2.033000
H      -1.264000    2.080000    0.187000
H      -2.655000    3.384000   -1.655000
H       1.806000    7.134000    1.676000
H       2.214000    4.918000    2.693000
H      -2.773000    6.030000   -4.147000
H      -3.701000    4.831000   -3.254000
H      -4.370000    6.447000   -3.519000
H      -1.589000    8.654000   -1.056000
H      -0.930000    8.076000   -2.593000
H      -2.527000    8.827000   -2.534000
C      -3.827000    3.316000    4.851000
C      -1.181000    1.681000    3.414000
C      -3.745000    2.797000    1.649000
C      -1.737000    5.037000    3.198000
Al     -2.563000    3.064000    3.390000
Zr     -2.690000    4.815000    1.045000
H      -4.447000    2.430000    5.015000
H      -3.327000    3.537000    5.799000
H      -4.503000    4.152000    4.636000
H      -0.818000    1.390000    2.422000
H      -0.308000    1.961000    4.013000
H      -1.591000    0.773000    3.870000
H      -4.026000    3.028000    0.596000
H      -3.376000    1.769000    1.547000
H      -4.712000    2.764000    2.158000
H      -2.309000    5.592000    3.942000
H      -0.858000    4.602000    3.694000
H      -1.252000    5.806000    2.556000
151
2b π-C3H6 syn M06-2X
Al      3.718000    0.338000    0.927000
O       3.635000    0.332000   -0.853000
Al      3.578000   -1.267000   -1.738000
C       5.355000   -2.125000   -1.717000
Al      3.899000    1.849000   -1.890000
C       2.510000   -1.144000   -3.398000
C      -0.009000   -0.218000   -1.043000
Al      1.146000   -1.144000    0.228000
O       1.944000   -0.024000    1.533000
Al      2.659000   -3.880000   -0.222000
O       2.493000   -2.098000   -0.469000
C       4.174000   -4.470000    0.848000
O       0.508000   -2.132000    1.563000
Al      1.170000   -1.157000    2.958000
C       2.610000   -1.973000    3.998000
C      -0.376000   -0.224000    3.744000
C       7.430000    1.081000   -0.565000
Al      6.660000    2.883000   -0.447000
O       3.411000    2.049000    1.386000
C       7.635000    4.498000   -0.971000
Al     -0.040000   -3.869000    1.573000
C      -1.932000   -4.007000    0.991000
C       0.435000   -4.660000    3.314000
Al      4.349000    3.463000    0.831000
C       6.201000    3.440000    1.752000
C       5.090000   -0.694000    1.829000
C       3.371000    5.137000    1.058000
O       1.019000   -4.460000    0.226000
Al      0.656000   -5.241000   -1.360000
C      -0.643000   -4.180000   -2.391000
C       2.695000   -4.790000   -2.120000
C       0.609000   -7.199000   -1.339000
O       4.892000    2.902000   -0.788000
Al      1.760000    1.832000    2.122000
C       5.031000    1.362000   -3.432000
C       2.161000    2.761000   -2.115000
C       1.984000    1.988000    4.067000
C       0.240000    2.697000    1.223000
H       5.376000   -3.185000   -1.985000
H       6.007000   -1.608000   -2.429000
H       5.824000   -2.032000   -0.733000
H       3.116000   -1.273000   -4.297000
H       1.736000   -1.920000   -3.410000
H       1.996000   -0.181000   -3.488000
H      -0.948000    0.118000   -0.589000
H       0.508000    0.672000   -1.415000
H      -0.237000   -0.839000   -1.913000
H       4.086000   -4.138000    1.886000
H       4.223000   -5.562000    0.864000
H       5.126000   -4.098000    0.462000
H       3.288000   -2.553000    3.368000
H       3.213000   -1.225000    4.520000
H       2.205000   -2.651000    4.754000
H      -1.198000   -0.945000    3.820000
H      -0.192000    0.178000    4.741000
H      -0.748000    0.598000    3.122000
H       6.654000    0.315000   -0.659000
H       8.060000    1.004000   -1.456000
H       8.055000    0.815000    0.292000
H       7.044000    5.400000   -0.794000
H       8.573000    4.602000   -0.418000
H       7.889000    4.478000   -2.035000
H      -2.581000   -3.647000    1.796000
H      -2.158000   -3.425000    0.091000
H      -2.225000   -5.041000    0.781000
H       0.036000   -4.091000    4.160000
H       0.042000   -5.677000    3.402000
H       1.519000   -4.720000    3.449000
H       6.536000    4.466000    1.919000
H       5.753000    3.092000    2.693000
H       7.110000    2.822000    1.721000
H       6.094000   -0.404000    1.513000
H       5.026000   -0.571000    2.913000
H       4.972000   -1.759000    1.611000
H       4.013000    6.010000    0.916000
H       2.562000    5.205000    0.326000
H       2.921000    5.220000    2.052000
H      -0.644000   -4.405000   -3.460000
H      -1.647000   -4.381000   -2.008000
H      -0.449000   -3.108000   -2.278000
H       3.357000   -5.653000   -2.015000
H       2.066000   -5.005000   -2.996000
H       3.304000   -3.971000   -2.522000
H       1.454000   -7.612000   -0.782000
H      -0.304000   -7.567000   -0.862000
H       0.638000   -7.621000   -2.347000
H       4.511000    0.768000   -4.187000
H       5.388000    2.270000   -3.931000
H       5.917000    0.797000   -3.127000
H       1.645000    2.827000   -1.149000
H       2.289000    3.783000   -2.485000
H       1.494000    2.240000   -2.809000
H       2.643000    2.842000    4.263000
H       1.049000    2.165000    4.600000
H       2.464000    1.118000    4.526000
H      -0.577000    2.804000    1.943000
H       0.493000    3.700000    0.865000
H      -0.123000    2.125000    0.365000
C      -2.372000    3.273000   -1.062000
C      -1.465000    3.176000   -2.079000
C      -1.869000    2.833000   -3.402000
C      -3.171000    2.548000   -3.696000
C      -4.132000    2.595000   -2.651000
C      -5.535000    2.340000   -2.622000
C      -6.001000    2.675000   -1.341000
C      -4.919000    3.080000   -0.501000
C      -5.374000    0.077000    1.495000
C      -6.762000   -0.079000    1.747000
C      -5.179000   -2.362000    1.129000
C      -4.583000   -1.076000    1.162000
C      -3.238000   -0.633000    0.969000
C      -3.205000    0.749000    1.231000
C      -4.513000    1.234000    1.530000
C      -7.307000   -1.330000    1.695000
C      -6.515000   -2.471000    1.392000
C      -3.663000    4.137000    2.188000
C      -3.746000    3.019000   -1.333000
C      -6.688000    3.462000    1.990000
Si     -4.963000    3.062000    1.385000
H      -2.050000    3.581000   -0.075000
H      -0.420000    3.381000   -1.888000
H      -1.120000    2.807000   -4.183000
H      -3.476000    2.289000   -4.703000
H      -6.140000    2.010000   -3.452000
H      -7.032000    2.591000   -1.025000
H      -7.368000    0.778000    2.014000
H      -4.571000   -3.235000    0.930000
H      -2.377000   -1.265000    0.804000
H      -2.310000    1.360000    1.180000
H      -8.360000   -1.466000    1.907000
H      -6.985000   -3.447000    1.388000
H      -3.858000    4.200000    3.260000
H      -2.658000    3.734000    2.059000
H      -3.683000    5.147000    1.774000
H      -7.464000    2.984000    1.391000
H      -6.812000    3.151000    3.029000
H      -6.842000    4.541000    1.938000
Zr     -4.560000    0.672000   -0.860000
C      -6.407000   -0.428000   -1.487000
H      -6.465000   -1.426000   -1.051000
H      -7.325000    0.107000   -1.235000
H      -6.373000   -0.513000   -2.579000
C      -3.134000   -1.616000   -2.095000
C      -3.129000   -0.422000   -2.715000
C      -4.107000   -2.710000   -2.354000
H      -2.331000   -1.833000   -1.396000
H      -3.834000   -0.208000   -3.514000
H      -2.303000    0.274000   -2.571000
H      -3.564000   -3.549000   -2.796000
H      -4.545000   -3.073000   -1.421000
H      -4.901000   -2.401000   -3.032000
151
2b TS syn M06-2X
Al      3.269000    1.781000    0.334000
O       2.054000    1.503000   -0.943000
Al      2.286000    0.148000   -2.153000
C       3.603000    0.674000   -3.522000
Al      0.672000    2.674000   -1.299000
C       0.515000   -0.582000   -2.672000
C       0.522000   -1.446000    0.882000
Al      2.435000   -1.143000    0.707000
O       3.042000    0.401000    1.622000
Al      4.361000   -2.159000   -1.551000
O       3.091000   -1.011000   -0.956000
C       6.148000   -1.415000   -1.775000
O       3.652000   -2.072000    1.604000
Al      4.325000   -0.736000    2.637000
C       6.167000   -0.191000    2.272000
C       3.630000   -1.017000    4.455000
C       3.725000    4.710000   -2.501000
Al      2.388000    5.480000   -1.284000
O       2.433000    2.864000    1.500000
C       1.589000    7.244000   -1.577000
Al      4.227000   -3.768000    1.265000
C       2.832000   -5.084000    1.755000
C       6.066000   -3.903000    1.961000
Al      1.729000    4.456000    1.125000
C       3.262000    5.817000    0.814000
C       5.113000    2.108000   -0.171000
C       0.419000    5.041000    2.448000
O       4.174000   -3.640000   -0.553000
Al      3.329000   -4.631000   -1.792000
C       1.371000   -4.601000   -1.617000
C       3.574000   -2.969000   -3.320000
C       4.334000   -6.200000   -2.396000
O       1.272000    4.239000   -0.602000
Al      2.221000    1.666000    2.866000
C       0.529000    2.917000   -3.258000
C      -0.898000    2.159000   -0.205000
C       3.494000    2.212000    4.260000
C       0.370000    1.179000    3.307000
H       3.983000   -0.145000   -4.138000
H       3.142000    1.396000   -4.204000
H       4.467000    1.172000   -3.070000
H       0.403000   -0.649000   -3.759000
H       0.352000   -1.586000   -2.264000
H      -0.307000    0.043000   -2.308000
H       0.257000   -1.594000    1.932000
H      -0.010000   -0.564000    0.509000
H       0.194000   -2.318000    0.312000
H       6.588000   -1.109000   -0.823000
H       6.814000   -2.164000   -2.212000
H       6.148000   -0.544000   -2.435000
H       6.382000   -0.129000    1.203000
H       6.404000    0.782000    2.711000
H       6.859000   -0.920000    2.704000
H       3.765000   -2.077000    4.697000
H       4.143000   -0.433000    5.220000
H       2.558000   -0.815000    4.547000
H       3.704000    3.616000   -2.490000
H       3.513000    5.022000   -3.528000
H       4.749000    5.022000   -2.278000
H       0.888000    7.503000   -0.779000
H       2.349000    8.030000   -1.618000
H       1.040000    7.279000   -2.522000
H       2.839000   -5.310000    2.825000
H       1.835000   -4.702000    1.511000
H       2.948000   -6.038000    1.228000
H       6.124000   -3.659000    3.027000
H       6.482000   -4.907000    1.840000
H       6.731000   -3.210000    1.436000
H       2.944000    6.802000    1.162000
H       3.839000    5.359000    1.629000
H       4.060000    5.992000    0.078000
H       5.209000    2.976000   -0.825000
H       5.737000    2.273000    0.711000
H       5.523000    1.246000   -0.706000
H       0.129000    6.085000    2.306000
H      -0.489000    4.435000    2.371000
H       0.792000    4.940000    3.471000
H       0.867000   -4.838000   -2.559000
H       1.012000   -5.300000   -0.857000
H       1.059000   -3.595000   -1.319000
H       4.353000   -2.514000   -3.942000
H       3.451000   -3.938000   -3.826000
H       2.640000   -2.434000   -3.518000
H       5.360000   -5.936000   -2.665000
H       4.393000   -6.950000   -1.602000
H       3.875000   -6.683000   -3.262000
H       0.295000    2.001000   -3.809000
H      -0.245000    3.653000   -3.504000
H       1.469000    3.301000   -3.669000
H      -0.603000    2.044000    0.844000
H      -1.659000    2.946000   -0.241000
H      -1.362000    1.223000   -0.531000
H       3.417000    3.299000    4.380000
H       3.301000    1.759000    5.234000
H       4.536000    2.002000    4.000000
H       0.338000    0.524000    4.182000
H      -0.199000    2.080000    3.560000
H      -0.159000    0.675000    2.497000
C      -3.755000    1.728000   -2.134000
C      -2.945000    1.436000   -3.196000
C      -3.207000    0.323000   -4.042000
C      -4.261000   -0.517000   -3.809000
C      -5.104000   -0.258000   -2.699000
C      -6.245000   -0.938000   -2.182000
C      -6.745000   -0.171000   -1.110000
C      -5.910000    0.961000   -0.866000
C      -5.424000   -0.781000    2.148000
C      -6.746000   -1.255000    2.399000
C      -4.535000   -3.011000    2.771000
C      -4.314000   -1.687000    2.303000
C      -3.132000   -0.981000    1.943000
C      -3.504000    0.337000    1.622000
C      -4.921000    0.496000    1.718000
C      -6.921000   -2.542000    2.820000
C      -5.813000   -3.419000    3.013000
C      -4.864000    3.427000    0.791000
C      -4.879000    0.899000   -1.872000
C      -7.610000    2.113000    1.439000
Si     -5.869000    1.852000    0.805000
H      -3.561000    2.596000   -1.518000
H      -2.086000    2.063000   -3.403000
H      -2.550000    0.144000   -4.884000
H      -4.462000   -1.358000   -4.461000
H      -6.693000   -1.830000   -2.592000
H      -7.615000   -0.436000   -0.523000
H      -7.591000   -0.585000    2.301000
H      -3.694000   -3.674000    2.938000
H      -2.122000   -1.364000    1.964000
H      -2.809000    1.102000    1.298000
H      -7.917000   -2.904000    3.035000
H      -5.999000   -4.421000    3.377000
H      -4.991000    3.942000    1.745000
H      -3.799000    3.230000    0.661000
H      -5.195000    4.096000   -0.006000
H      -8.276000    1.288000    1.185000
H      -7.611000    2.238000    2.523000
H      -8.023000    3.019000    0.991000
Zr     -4.582000   -1.001000   -0.213000
C      -4.880000   -3.293000   -0.469000
C      -3.025000   -2.804000   -1.363000
C      -2.565000   -1.473000   -1.159000
C      -2.274000   -3.942000   -0.725000
H      -4.518000   -3.948000    0.315000
H      -5.811000   -2.814000   -0.055000
H      -5.227000   -3.865000   -1.323000
H      -3.426000   -3.009000   -2.351000
H      -1.761000   -1.351000   -0.444000
H      -2.484000   -0.851000   -2.043000
H      -2.793000   -4.896000   -0.805000
H      -1.314000   -4.029000   -1.243000
H      -2.063000   -3.728000    0.324000
145
2c TS syn M06-2X
Al     -2.674000   -1.438000   -0.351000
O      -1.843000    3.929000    0.248000
C      -0.986000   -1.551000   -1.311000
Al     -3.455000    1.182000    1.037000
C      -5.293000    1.392000    1.612000
Al     -1.938000    2.828000   -1.167000
C      -0.220000    2.213000   -1.878000
C      -2.985000    4.114000   -2.423000
O      -3.077000    1.506000   -0.691000
O      -2.703000   -0.554000    1.313000
C      -1.512000   -0.083000    4.298000
Al     -1.271000    0.242000    2.377000
O      -2.060000    1.817000    1.947000
C       0.445000   -0.116000    1.489000
Al     -1.389000    3.509000    1.960000
C      -2.417000    4.714000    3.137000
C       0.573000    3.320000    2.155000
C      -3.101000    0.743000   -3.691000
Al     -4.147000    0.744000   -2.013000
O      -4.102000   -0.933000   -1.283000
C      -5.944000    1.552000   -1.904000
Al     -5.420000   -2.149000   -1.652000
C      -6.120000   -1.646000   -3.434000
C      -6.671000   -2.444000   -0.167000
Al     -3.352000   -2.206000    2.178000
C      -1.844000   -3.090000    3.088000
C      -5.068000   -1.889000    3.059000
Al     -2.810000    5.283000   -0.434000
C      -1.752000    6.891000   -0.801000
C      -4.686000    5.297000    0.124000
O      -3.346000   -2.866000    0.483000
Al     -3.666000   -4.444000   -0.322000
C      -1.897000   -5.194000   -0.809000
C      -4.962000   -5.527000    0.692000
H      -0.266000   -2.154000   -0.754000
H      -1.150000   -2.029000   -2.281000
H      -0.551000   -0.565000   -1.496000
H      -5.648000    2.414000    1.465000
H      -5.952000    0.732000    1.041000
H      -5.405000    1.145000    2.670000
H      -0.338000    1.529000   -2.722000
H       0.391000    3.058000   -2.206000
H       0.344000    1.694000   -1.097000
H      -3.190000    5.190000   -2.527000
H      -2.366000    3.936000   -3.309000
H      -3.955000    3.640000   -2.598000
H      -1.301000    0.851000    4.830000
H      -2.535000   -0.366000    4.561000
H      -0.847000   -0.851000    4.697000
H       0.660000   -1.186000    1.426000
H       0.455000    0.284000    0.472000
H       1.263000    0.352000    2.045000
H      -2.140000    4.601000    4.188000
H      -2.272000    5.771000    2.883000
H      -3.490000    4.511000    3.062000
H       0.852000    2.741000    3.042000
H       0.987000    2.802000    1.282000
H       1.081000    4.285000    2.229000
H      -2.204000    0.124000   -3.585000
H      -3.705000    0.300000   -4.489000
H      -2.782000    1.726000   -4.048000
H      -5.929000    2.470000   -1.309000
H      -6.341000    1.808000   -2.890000
H      -6.669000    0.882000   -1.431000
H      -6.915000   -2.331000   -3.745000
H      -6.543000   -0.639000   -3.462000
H      -5.340000   -1.693000   -4.202000
H      -7.153000   -1.503000    0.119000
H      -7.467000   -3.134000   -0.464000
H      -6.200000   -2.852000    0.728000
H      -0.872000   -2.786000    2.682000
H      -1.816000   -2.938000    4.168000
H      -1.930000   -4.167000    2.905000
H      -5.755000   -1.301000    2.449000
H      -5.563000   -2.840000    3.281000
H      -4.932000   -1.367000    4.011000
H      -2.305000    7.633000   -1.383000
H      -1.446000    7.375000    0.131000
H      -0.838000    6.648000   -1.351000
H      -4.806000    5.704000    1.132000
H      -5.311000    5.891000   -0.548000
H      -5.090000    4.280000    0.133000
H      -1.244000   -5.232000    0.069000
H      -1.959000   -6.209000   -1.215000
H      -1.388000   -4.576000   -1.557000
H      -5.996000   -5.256000    0.468000
H      -4.826000   -5.395000    1.771000
H      -4.846000   -6.595000    0.487000
C      -4.482000   -4.029000   -2.277000
H      -5.480000   -4.116000   -2.724000
H      -3.819000   -3.625000   -3.049000
H      -4.211000   -5.094000   -2.239000
C       3.550000   -1.394000    2.750000
C       2.841000   -2.549000    2.925000
C       3.232000   -3.764000    2.297000
C       4.334000   -3.825000    1.488000
C       5.094000   -2.645000    1.287000
C       6.281000   -2.388000    0.541000
C       6.645000   -1.047000    0.776000
C       5.679000   -0.398000    1.602000
C       5.428000    1.396000   -1.368000
C       6.811000    1.460000   -1.712000
C       4.896000    0.842000   -3.726000
C       4.470000    1.053000   -2.387000
C       3.188000    1.011000   -1.771000
C       3.352000    1.374000   -0.421000
C       4.731000    1.599000   -0.125000
C       7.186000    1.227000   -3.003000
C       6.226000    0.923000   -4.013000
C       4.199000    2.078000    2.860000
C       4.713000   -1.416000    1.933000
C       7.119000    2.334000    1.792000
Si      5.460000    1.486000    1.617000
H       3.256000   -0.484000    3.256000
H       1.963000   -2.547000    3.559000
H       2.646000   -4.656000    2.476000
H       4.642000   -4.757000    1.031000
H       6.843000   -3.113000   -0.029000
H       7.515000   -0.566000    0.346000
H       7.544000    1.737000   -0.965000
H       4.166000    0.632000   -4.499000
H       2.246000    0.818000   -2.262000
H       2.546000    1.421000    0.301000
H       8.230000    1.295000   -3.279000
H       6.568000    0.774000   -5.029000
H       4.180000    3.170000    2.862000
H       3.189000    1.743000    2.616000
H       4.448000    1.739000    3.867000
H       7.920000    1.787000    1.292000
H       7.082000    3.345000    1.381000
H       7.378000    2.403000    2.850000
Zr      4.567000   -0.819000   -0.552000
C       4.960000   -2.156000   -2.417000
C       3.076000   -2.721000   -1.635000
C       2.566000   -1.905000   -0.586000
C       2.373000   -2.718000   -2.966000
H       4.640000   -1.785000   -3.384000
H       5.875000   -1.556000   -2.150000
H       5.320000   -3.178000   -2.494000
H       3.471000   -3.682000   -1.321000
H       1.771000   -1.218000   -0.851000
H       2.460000   -2.371000    0.386000
H       2.927000   -3.242000   -3.743000
H       1.416000   -3.225000   -2.822000
H       2.158000   -1.699000   -3.292000
317
2d TS syn M06-2X
Al      3.876000   -5.340000   -2.537000
Al     -0.725000   -3.949000    0.152000
Al      4.024000   -2.237000   -2.359000
Al      1.225000   -3.489000   -2.227000
Al      3.750000    6.416000   -1.091000
Al      5.637000    2.982000   -3.522000
Al     -6.622000   -4.816000   -0.414000
Al     -0.954000   -6.885000   -1.082000
Al     -2.732000   -1.800000   -0.739000
Al      4.144000    0.292000   -4.356000
Al     -8.312000   -2.814000    1.486000
Al     -0.045000    1.691000   -1.664000
Al      3.151000    1.924000   -1.954000
Al      5.149000   -3.026000   -4.714000
Al      1.821000   -5.689000   -0.178000
Al     -4.262000    2.293000   -0.504000
Al     -1.762000    0.683000    0.900000
Al     -3.690000    5.269000   -1.127000
Al     -1.484000    3.623000    0.334000
Al     -3.171000   -7.572000    0.291000
Al      1.432000   -0.533000   -3.174000
Al     -2.236000    7.775000    0.607000
Al      3.020000    4.807000   -3.107000
Al      0.355000   -1.114000   -0.267000
Al      1.484000    4.070000   -0.450000
Al     -4.657000   -0.219000    1.227000
Al     -4.889000   -3.293000    1.028000
Al     -3.426000   -4.780000   -1.389000
Al     -7.046000   -1.393000   -0.439000
Al      6.617000   -0.274000   -3.419000
Al     -7.114000    1.618000    0.656000
Al     -0.665000    6.307000   -0.995000
Al     -5.851000    4.446000    1.154000
Al     -6.761000    6.249000   -0.640000
O       5.517000    1.170000   -3.634000
O       2.251000   -2.031000   -2.613000
O       1.525000    2.576000   -1.469000
O      -1.411000   -0.888000    0.097000
O      -5.170000    5.485000   -0.165000
O       3.912000    3.267000   -2.877000
O      -0.032000   -5.515000   -0.365000
O      -2.409000    6.339000   -0.501000
O       4.365000   -3.738000   -3.244000
O       0.518000   -0.030000   -1.707000
O      -0.922000    1.936000   -0.093000
O       0.398000   -2.829000   -0.740000
O      -4.821000   -4.518000   -0.282000
O       2.345000   -4.753000   -1.663000
O      -6.704000   -3.012000    0.502000
O      -0.248000    4.602000   -0.550000
O      -4.122000   -1.778000    0.454000
O      -3.101000    3.674000   -0.461000
O      -2.657000   -6.301000   -0.904000
O       2.831000    0.607000   -3.163000
O      -3.504000    0.943000    0.454000
O      -5.659000    2.749000    0.566000
O       4.934000   -1.300000   -3.722000
O       2.400000    5.228000   -1.434000
O      -2.288000   -3.554000   -0.679000
O      -6.266000   -0.031000    0.448000
C      -1.252000    0.666000    2.786000
C      -4.954000    1.951000   -2.293000
C      -3.007000   -1.135000   -2.545000
C      -8.260000    1.993000   -0.911000
C      -7.846000    1.653000    2.488000
C       1.507000   -0.535000    1.204000
C      -2.535000    9.452000   -0.358000
C      -1.075000    2.232000   -3.224000
C      -0.238000    6.929000   -2.785000
C      -0.091000   -3.880000   -3.610000
C       0.470000   -0.597000   -4.865000
C       2.254000   -7.607000   -0.346000
C       2.028000    3.785000    1.404000
C       7.704000   -0.376000   -5.050000
C      -7.934000   -2.005000    3.217000
C      -7.451000   -4.839000   -2.179000
C       5.074000    5.594000    0.095000
C      -3.906000   -4.659000   -3.274000
C      -7.834000    5.088000    0.925000
C       3.223000    8.301000   -0.949000
C      -1.585000    3.951000    2.251000
C       1.770000    4.767000   -4.597000
C       4.229000    1.455000   -0.401000
C       7.016000    3.430000   -2.191000
C       4.424000    6.339000   -3.200000
C       3.703000    0.465000   -6.232000
C      -1.080000   -8.388000    0.358000
C       4.602000   -2.172000   -0.504000
C       0.017000    7.414000    0.612000
C      -3.895000    5.405000   -3.059000
C      -3.350000   -6.905000    2.121000
C       7.403000   -0.619000   -1.657000
C      -9.643000   -4.203000    1.144000
C      -6.736000   -1.533000   -2.347000
C      -9.050000   -1.302000    0.070000
C       5.206000   -5.795000   -1.135000
C      -0.841000   -3.545000    2.064000
C       2.328000   -4.715000    1.470000
C      -4.369000   -8.878000   -0.543000
C      -4.668000   -3.713000    2.907000
C      -5.353000    4.688000    3.020000
C       3.425000   -6.587000   -3.991000
C      -2.783000    7.514000    2.467000
C      -7.370000    5.691000   -2.416000
C       7.028000   -3.576000   -4.778000
C      -6.931000    8.077000    0.040000
C       3.940000   -2.967000   -6.252000
C      -7.062000   -6.149000    0.961000
C      -0.356000   -7.446000   -2.852000
C       5.724000    3.738000   -5.351000
C      -4.570000   -0.122000    3.170000
H      -1.110000   -0.367000    3.118000
H      -1.961000    1.146000    3.461000
H      -0.293000    1.182000    2.890000
H      -5.693000    2.725000   -2.525000
H      -5.477000    0.995000   -2.348000
H      -4.200000    1.972000   -3.082000
H      -3.668000   -0.268000   -2.592000
H      -3.386000   -1.884000   -3.243000
H      -2.029000   -0.814000   -2.921000
H      -8.069000    3.020000   -1.240000
H      -9.331000    1.928000   -0.696000
H      -8.058000    1.360000   -1.781000
H      -7.088000    1.344000    3.215000
H      -8.679000    0.948000    2.581000
H      -8.224000    2.623000    2.822000
H       1.529000    0.558000    1.282000
H       2.528000   -0.873000    1.011000
H       1.199000   -0.941000    2.172000
H      -2.198000   10.318000    0.218000
H      -3.599000    9.600000   -0.562000
H      -2.016000    9.473000   -1.320000
H      -0.482000    2.209000   -4.142000
H      -1.450000    3.255000   -3.105000
H      -1.940000    1.583000   -3.382000
H      -0.768000    7.861000   -2.998000
H      -0.533000    6.205000   -3.548000
H       0.831000    7.114000   -2.911000
H      -0.804000   -3.056000   -3.724000
H      -0.669000   -4.773000   -3.356000
H       0.362000   -4.063000   -4.588000
H       0.776000   -1.451000   -5.475000
H       0.656000    0.309000   -5.449000
H      -0.611000   -0.673000   -4.722000
H       1.844000   -8.083000   -1.243000
H       1.906000   -8.176000    0.522000
H       3.338000   -7.741000   -0.391000
H       1.468000    2.933000    1.807000
H       1.806000    4.644000    2.044000
H       3.092000    3.559000    1.506000
H       7.109000   -0.629000   -5.935000
H       8.524000   -1.093000   -4.993000
H       8.137000    0.612000   -5.238000
H      -7.412000   -1.053000    3.097000
H      -7.319000   -2.649000    3.851000
H      -8.859000   -1.798000    3.761000
H      -8.410000   -4.312000   -2.189000
H      -7.662000   -5.879000   -2.448000
H      -6.828000   -4.412000   -2.965000
H       5.277000    4.563000   -0.209000
H       4.714000    5.567000    1.128000
H       6.030000    6.125000    0.099000
H      -4.413000   -5.578000   -3.584000
H      -3.028000   -4.540000   -3.912000
H      -4.584000   -3.830000   -3.490000
H      -8.572000    5.339000    0.148000
H      -8.037000    5.755000    1.766000
H      -8.208000    4.100000    1.219000
H       2.346000    8.551000   -1.551000
H       4.045000    8.929000   -1.305000
H       3.020000    8.606000    0.081000
H      -2.367000    3.354000    2.728000
H      -1.832000    5.001000    2.435000
H      -0.647000    3.733000    2.768000
H       0.829000    4.310000   -4.277000
H       2.167000    4.155000   -5.411000
H       1.532000    5.753000   -4.999000
H       4.539000    2.364000    0.124000
H       5.143000    0.938000   -0.704000
H       3.693000    0.830000    0.314000
H       6.840000    2.927000   -1.236000
H       7.076000    4.503000   -1.986000
H       8.004000    3.119000   -2.546000
H       4.868000    5.784000   -4.039000
H       5.333000    6.642000   -2.661000
H       3.994000    7.242000   -3.641000
H       3.382000    1.492000   -6.430000
H       2.903000   -0.203000   -6.553000
H       4.578000    0.268000   -6.857000
H      -0.329000   -8.978000   -0.182000
H      -1.763000   -9.187000    0.682000
H      -0.600000   -8.016000    1.266000
H       3.935000   -2.830000    0.067000
H       4.581000   -1.179000   -0.054000
H       5.614000   -2.572000   -0.419000
H      -0.055000    8.462000    0.928000
H       1.007000    7.421000    0.130000
H       0.124000    6.801000    1.512000
H      -4.633000    4.710000   -3.463000
H      -2.948000    5.209000   -3.571000
H      -4.203000    6.416000   -3.345000
H      -3.202000   -7.701000    2.856000
H      -4.338000   -6.475000    2.302000
H      -2.611000   -6.125000    2.329000
H       8.278000    0.029000   -1.544000
H       7.761000   -1.651000   -1.590000
H       6.749000   -0.440000   -0.804000
H      -9.605000   -4.618000    0.133000
H     -10.635000   -3.758000    1.269000
H      -9.567000   -5.035000    1.845000
H      -5.737000   -1.927000   -2.559000
H      -6.809000   -0.562000   -2.841000
H      -7.459000   -2.196000   -2.823000
H      -9.642000   -1.086000    0.971000
H      -9.672000   -1.907000   -0.593000
H      -9.025000   -0.304000   -0.389000
H       6.143000   -5.264000   -1.337000
H       5.441000   -6.860000   -1.082000
H       4.876000   -5.485000   -0.137000
H      -0.998000   -4.429000    2.687000
H      -1.645000   -2.833000    2.278000
H       0.100000   -3.092000    2.386000
H       2.185000   -3.632000    1.382000
H       3.386000   -4.876000    1.701000
H       1.757000   -5.045000    2.343000
H      -3.881000   -9.389000   -1.378000
H      -5.258000   -8.386000   -0.952000
H      -4.719000   -9.640000    0.157000
H      -5.358000   -4.495000    3.231000
H      -4.843000   -2.832000    3.527000
H      -3.656000   -4.068000    3.113000
H      -5.909000    3.975000    3.636000
H      -5.591000    5.692000    3.380000
H      -4.290000    4.514000    3.203000
H       2.626000   -6.187000   -4.623000
H       3.086000   -7.555000   -3.612000
H       4.285000   -6.780000   -4.640000
H      -1.954000    7.259000    3.131000
H      -3.522000    6.712000    2.547000
H      -3.247000    8.424000    2.855000
H      -6.914000    6.307000   -3.196000
H      -8.454000    5.791000   -2.522000
H      -7.115000    4.653000   -2.641000
H       7.590000   -3.256000   -3.895000
H       7.568000   -3.228000   -5.660000
H       7.053000   -4.671000   -4.784000
H      -6.469000    8.177000    1.026000
H      -7.977000    8.382000    0.134000
H      -6.447000    8.800000   -0.623000
H       3.808000   -3.978000   -6.649000
H       4.286000   -2.335000   -7.072000
H       2.947000   -2.612000   -5.954000
H      -6.334000   -6.966000    0.911000
H      -8.051000   -6.587000    0.812000
H      -7.028000   -5.768000    1.987000
H      -0.177000   -8.523000   -2.901000
H       0.576000   -6.946000   -3.132000
H      -1.099000   -7.204000   -3.618000
H       6.358000    4.626000   -5.423000
H       4.746000    4.002000   -5.768000
H       6.155000    2.991000   -6.026000
H      -5.426000   -0.565000    3.679000
H      -4.518000    0.930000    3.469000
H      -3.670000   -0.612000    3.551000
C       1.303000   -0.821000    5.159000
C       0.753000   -2.045000    4.904000
C       1.368000   -3.249000    5.347000
C       2.531000   -3.229000    6.065000
C       3.120000   -1.975000    6.367000
C       4.281000   -1.620000    7.113000
C       4.333000   -0.213000    7.171000
C       3.269000    0.363000    6.414000
C       6.057000    1.488000    4.662000
C       6.915000    1.792000    5.759000
C       7.968000    0.409000    3.503000
C       6.591000    0.761000    3.539000
C       5.526000    0.552000    2.619000
C       4.381000    1.181000    3.143000
C       4.663000    1.756000    4.420000
C       8.226000    1.416000    5.702000
C       8.755000    0.729000    4.569000
C       1.759000    2.643000    4.878000
C       2.501000   -0.754000    5.922000
C       3.902000    3.328000    7.042000
Si      3.343000    2.124000    5.723000
H       0.802000    0.081000    4.832000
H      -0.181000   -2.111000    4.362000
H       0.890000   -4.193000    5.117000
H       2.984000   -4.145000    6.425000
H       4.949000   -2.306000    7.613000
H       5.106000    0.350000    7.679000
H       6.538000    2.355000    6.605000
H       8.376000   -0.093000    2.634000
H       5.600000    0.065000    1.659000
H       3.411000    1.183000    2.659000
H       8.891000    1.662000    6.520000
H       9.808000    0.478000    4.557000
H       1.844000    3.679000    4.544000
H       1.559000    2.033000    3.995000
H       0.904000    2.565000    5.553000
H       4.621000    2.881000    7.730000
H       4.355000    4.213000    6.593000
H       3.039000    3.644000    7.630000
Zr      4.788000   -0.678000    4.779000
C       6.549000   -2.192000    4.902000
C       5.097000   -3.035000    3.612000
C       4.005000   -2.189000    3.260000
C       6.095000   -3.418000    2.552000
H       7.362000   -2.086000    4.193000
H       6.684000   -1.354000    5.643000
H       6.664000   -3.096000    5.492000
H       4.867000   -3.809000    4.338000
H       4.036000   -1.780000    2.257000
H       3.022000   -2.503000    3.595000
H       6.960000   -3.944000    2.952000
H       5.584000   -4.078000    1.847000
H       6.423000   -2.540000    1.993000
239
2e π-C3H6 syn M06-2X
Al     -4.494000   -0.667000    0.619000
O     -10.377000   -0.017000    0.799000
C      -3.789000   -2.206000    1.569000
Al     -7.486000    0.172000   -0.274000
C      -7.622000    1.852000   -1.236000
Al     -9.370000    0.260000    2.281000
C      -9.406000   -1.358000    3.397000
C      -9.803000    2.051000    2.998000
O      -7.672000    0.406000    1.494000
O      -5.947000   -0.932000   -0.572000
C      -7.099000   -3.444000   -2.395000
Al     -7.109000   -2.522000   -0.671000
O      -8.452000   -1.278000   -0.689000
C      -6.964000   -3.427000    1.059000
Al    -10.196000   -1.408000   -0.338000
C     -11.234000   -0.555000   -1.914000
C     -10.756000   -3.210000    0.155000
C      -6.427000    0.640000    4.386000
Al     -6.402000    1.141000    2.507000
O      -4.899000    0.777000    1.554000
C      -6.427000    3.179000    2.075000
Al     -4.368000    2.534000    1.479000
C      -3.261000    3.074000    3.006000
C      -4.103000    3.197000   -0.350000
Al     -4.741000   -0.679000   -2.109000
C      -4.034000   -2.379000   -2.807000
C      -5.394000    0.649000   -3.387000
Al    -11.671000    0.830000   -0.133000
C     -13.462000    0.363000    0.510000
C     -11.235000    2.597000   -0.859000
O      -3.559000   -0.142000   -0.816000
Al     -1.849000    0.341000   -0.986000
C      -1.167000    1.152000    0.670000
C      -1.589000    1.026000   -2.810000
H      -3.617000   -3.047000    0.891000
H      -2.826000   -1.953000    2.027000
H      -4.442000   -2.556000    2.370000
H      -8.413000    2.443000   -0.766000
H      -6.698000    2.434000   -1.170000
H      -7.865000    1.740000   -2.293000
H      -8.779000   -1.268000    4.289000
H     -10.422000   -1.582000    3.733000
H      -9.050000   -2.233000    2.843000
H      -9.605000    2.838000    2.262000
H     -10.867000    2.114000    3.252000
H      -9.255000    2.310000    3.909000
H      -8.051000   -3.983000   -2.469000
H      -7.056000   -2.761000   -3.248000
H      -6.301000   -4.179000   -2.509000
H      -6.089000   -4.077000    1.134000
H      -6.917000   -2.710000    1.885000
H      -7.847000   -4.050000    1.230000
H     -11.428000   -1.538000   -2.362000
H     -12.199000   -0.059000   -2.087000
H     -10.513000   -0.048000   -2.561000
H     -10.338000   -3.967000   -0.516000
H     -10.436000   -3.461000    1.169000
H     -11.843000   -3.313000    0.121000
H      -6.295000   -0.440000    4.495000
H      -5.616000    1.126000    4.933000
H      -7.365000    0.902000    4.881000
H      -7.133000    3.296000    2.910000
H      -5.805000    4.072000    2.215000
H      -7.007000    3.335000    1.162000
H      -2.266000    2.627000    2.992000
H      -3.127000    4.160000    3.015000
H      -3.731000    2.799000    3.955000
H      -4.709000    4.083000   -0.561000
H      -3.057000    3.476000   -0.507000
H      -4.356000    2.439000   -1.097000
H      -3.828000   -3.124000   -2.031000
H      -4.674000   -2.848000   -3.554000
H      -3.082000   -2.166000   -3.310000
H      -5.433000    1.674000   -3.016000
H      -4.727000    0.635000   -4.255000
H      -6.392000    0.393000   -3.754000
H     -13.670000    0.848000    1.468000
H     -14.248000    0.672000   -0.184000
H     -13.563000   -0.714000    0.669000
H     -10.545000    2.547000   -1.704000
H     -12.141000    3.105000   -1.199000
H     -10.773000    3.236000   -0.100000
H      -1.680000    0.736000    1.547000
H      -0.102000    0.954000    0.817000
H      -1.294000    2.238000    0.705000
H      -2.198000    1.926000   -2.946000
H      -0.555000    1.276000   -3.061000
H      -1.929000    0.304000   -3.560000
Al      5.286000   -3.330000    1.296000
O       5.661000   -2.356000   -0.155000
Al      5.143000   -2.929000   -1.825000
C       6.110000   -4.544000   -2.419000
Al      6.894000   -0.970000   -0.170000
C       4.957000   -1.360000   -3.022000
C       2.580000   -0.542000   -0.362000
Al      2.686000   -2.446000    0.002000
O       3.441000   -2.973000    1.635000
Al      2.461000   -4.645000   -2.179000
O       3.447000   -3.429000   -1.282000
C       2.691000   -6.513000   -1.675000
O       1.242000   -3.404000    0.431000
Al      1.836000   -4.080000    2.022000
C       2.352000   -5.963000    1.983000
C       0.735000   -3.255000    3.421000
C       9.318000   -3.933000    0.583000
Al      9.327000   -2.266000    1.612000
O       5.635000   -2.262000    2.696000
C      10.930000   -1.199000    1.974000
Al     -0.161000   -3.623000   -0.676000
C      -0.921000   -1.750000   -0.916000
C      -1.395000   -5.013000   -0.071000
Al      7.175000   -1.420000    3.001000
C       8.498000   -2.873000    3.669000
C       5.781000   -5.204000    1.304000
C       6.938000    0.170000    4.108000
O       0.776000   -3.976000   -2.174000
Al      0.799000   -3.433000   -3.900000
C       0.968000   -1.476000   -4.017000
C       2.818000   -4.339000   -4.216000
C      -0.324000   -4.469000   -5.119000
O       7.847000   -1.270000    1.342000
Al      3.915000   -1.952000    3.238000
C       8.087000   -1.224000   -1.725000
C       6.019000    0.783000    0.156000
C       3.635000   -3.038000    4.847000
C       3.300000   -0.095000    3.071000
H       5.500000   -5.453000   -2.401000
H       6.502000   -4.437000   -3.434000
H       6.967000   -4.738000   -1.766000
H       5.702000   -1.359000   -3.822000
H       3.967000   -1.352000   -3.493000
H       5.069000   -0.413000   -2.483000
H       1.935000   -0.018000    0.346000
H       3.583000   -0.110000   -0.299000
H       2.205000   -0.375000   -1.376000
H       1.939000   -6.807000   -0.938000
H       2.575000   -7.171000   -2.539000
H       3.671000   -6.713000   -1.236000
H       3.041000   -6.182000    1.165000
H       2.836000   -6.272000    2.914000
H       1.473000   -6.601000    1.851000
H      -0.313000   -3.380000    3.126000
H       0.855000   -3.710000    4.405000
H       0.898000   -2.178000    3.532000
H       8.366000   -4.062000    0.060000
H      10.103000   -3.924000   -0.178000
H       9.475000   -4.821000    1.202000
H      10.732000   -0.419000    2.715000
H      11.759000   -1.807000    2.346000
H      11.279000   -0.700000    1.065000
H      -1.325000   -1.588000    0.086000
H      -0.046000   -1.148000   -1.171000
H      -1.664000   -1.856000   -1.706000
H      -1.736000   -4.837000    0.953000
H      -2.285000   -5.081000   -0.702000
H      -0.912000   -5.994000   -0.091000
H       9.576000   -3.083000    3.650000
H       8.372000   -2.564000    4.715000
H       7.999000   -3.841000    3.565000
H       6.864000   -5.334000    1.364000
H       5.329000   -5.731000    2.147000
H       5.445000   -5.696000    0.386000
H       7.891000    0.642000    4.361000
H       6.334000    0.912000    3.577000
H       6.424000   -0.053000    5.047000
H       1.254000   -1.141000   -5.018000
H       0.025000   -0.979000   -3.771000
H       1.725000   -1.110000   -3.317000
H       2.623000   -5.257000   -4.773000
H       2.779000   -3.511000   -4.939000
H       3.895000   -4.352000   -3.992000
H      -0.248000   -5.540000   -4.917000
H      -1.378000   -4.194000   -5.019000
H      -0.048000   -4.307000   -6.164000
H       7.805000   -0.598000   -2.575000
H       9.120000   -0.964000   -1.466000
H       8.108000   -2.261000   -2.081000
H       5.354000    0.726000    1.023000
H       6.804000    1.504000    0.402000
H       5.450000    1.190000   -0.686000
H       4.510000   -2.923000    5.496000
H       2.755000   -2.754000    5.425000
H       3.553000   -4.108000    4.627000
H       2.209000   -0.019000    3.068000
H       3.661000    0.498000    3.917000
H       3.662000    0.381000    2.159000
C       6.633000    4.306000   -0.127000
C       7.535000    4.084000   -1.129000
C       7.456000    4.777000   -2.371000
C       6.472000    5.692000   -2.610000
C       5.518000    5.952000   -1.591000
C       4.433000    6.874000   -1.507000
C       3.898000    6.774000   -0.214000
C       4.576000    5.766000    0.543000
C       1.305000    4.727000    0.371000
C       0.660000    5.979000    0.573000
C      -0.336000    4.186000   -1.400000
C       0.811000    3.843000   -0.644000
C       1.637000    2.685000   -0.639000
C       2.567000    2.827000    0.417000
C       2.414000    4.089000    1.045000
C      -0.434000    6.288000   -0.184000
C      -0.937000    5.389000   -1.167000
C       4.851000    3.620000    2.826000
C       5.606000    5.270000   -0.324000
C       3.150000    6.204000    3.264000
Si      3.779000    4.935000    2.043000
Zr      3.296000    4.572000   -1.211000
C       2.125000    5.480000   -2.888000
H       6.724000    3.796000    0.823000
H       8.336000    3.371000   -0.979000
H       8.203000    4.577000   -3.128000
H       6.423000    6.233000   -3.548000
H       4.117000    7.558000   -2.278000
H       3.056000    7.354000    0.140000
H       1.001000    6.650000    1.351000
H      -0.727000    3.496000   -2.138000
H       1.476000    1.795000   -1.227000
H       3.329000    2.097000    0.667000
H      -0.949000    7.226000   -0.022000
H      -1.823000    5.665000   -1.724000
H       4.311000    3.163000    3.658000
H       5.102000    2.824000    2.120000
H       5.780000    4.043000    3.214000
H       2.759000    7.094000    2.767000
H       2.362000    5.783000    3.890000
H       3.970000    6.521000    3.910000
H       1.507000    4.708000   -3.355000
H       1.451000    6.269000   -2.540000
H       2.790000    5.907000   -3.643000
C       3.636000    2.133000   -2.864000
C       4.605000    3.067000   -2.852000
C       2.594000    2.007000   -3.920000
H       3.651000    1.354000   -2.104000
H       4.683000    3.792000   -3.658000
H       5.443000    2.989000   -2.162000
H       2.773000    1.071000   -4.457000
H       1.592000    1.929000   -3.494000
H       2.625000    2.836000   -4.626000
239
2e TS syn M06-2X
Al      4.624000   -0.978000   -0.645000
O      10.507000   -0.310000   -0.589000
C       4.006000   -2.733000   -1.195000
Al      7.530000    0.139000    0.178000
C       7.548000    2.030000    0.612000
Al      9.601000   -0.526000   -2.144000
C       9.686000   -2.416000   -2.681000
C      10.100000    0.946000   -3.366000
O       7.857000   -0.153000   -1.559000
O       5.979000   -0.870000    0.679000
C       7.000000   -2.651000    3.266000
Al      7.138000   -2.321000    1.342000
O       8.470000   -1.095000    1.071000
C       7.108000   -3.726000   -0.019000
Al     10.239000   -1.273000    0.913000
C      11.132000    0.071000    2.214000
C      10.846000   -3.119000    1.077000
C       6.803000   -0.821000   -4.460000
Al      6.669000    0.234000   -2.832000
O       5.106000    0.165000   -1.904000
C       6.689000    2.304000   -3.038000
Al      4.585000    1.851000   -2.416000
C       3.595000    1.861000   -4.108000
C       4.188000    3.065000   -0.922000
Al      4.659000   -0.222000    1.987000
C       3.889000   -1.667000    3.079000
C       5.190000    1.442000    2.868000
Al     11.702000    0.842000    0.123000
C      13.550000    0.275000   -0.192000
C      11.168000    2.725000    0.210000
O       3.577000   -0.100000    0.511000
Al      1.875000    0.421000    0.442000
C       1.306000    0.825000   -1.395000
C       1.553000    1.588000    1.999000
H       3.765000   -3.361000   -0.333000
H       3.095000   -2.636000   -1.796000
H       4.732000   -3.275000   -1.803000
H       8.350000    2.507000    0.042000
H       6.610000    2.511000    0.321000
H       7.711000    2.242000    1.669000
H       9.060000   -2.634000   -3.550000
H      10.709000   -2.710000   -2.932000
H       9.351000   -3.075000   -1.873000
H       9.872000    1.927000   -2.934000
H      11.177000    0.928000   -3.564000
H       9.609000    0.898000   -4.343000
H       7.954000   -3.091000    3.579000
H       6.868000   -1.738000    3.852000
H       6.213000   -3.352000    3.547000
H       6.223000   -4.364000    0.048000
H       7.140000   -3.309000   -1.030000
H       7.983000   -4.375000    0.085000
H      11.318000   -0.714000    2.958000
H      12.063000    0.650000    2.290000
H      10.345000    0.714000    2.616000
H      10.414000   -3.615000    1.951000
H      10.573000   -3.709000    0.198000
H      11.933000   -3.172000    1.180000
H       6.615000   -1.877000   -4.248000
H       6.067000   -0.500000   -5.201000
H       7.790000   -0.757000   -4.926000
H       7.445000    2.172000   -3.824000
H       6.088000    3.112000   -3.474000
H       7.213000    2.729000   -2.178000
H       2.545000    1.584000   -3.993000
H       3.618000    2.858000   -4.559000
H       4.037000    1.171000   -4.833000
H       4.933000    3.860000   -0.822000
H       3.218000    3.548000   -1.074000
H       4.151000    2.534000    0.034000
H       3.757000   -2.609000    2.537000
H       4.449000   -1.883000    3.989000
H       2.892000   -1.341000    3.403000
H       5.227000    2.313000    2.213000
H       4.460000    1.649000    3.658000
H       6.165000    1.353000    3.355000
H      13.836000    0.442000   -1.235000
H      14.266000    0.820000    0.428000
H      13.682000   -0.792000    0.007000
H      10.440000    2.919000    1.000000
H      12.036000    3.363000    0.397000
H      10.722000    3.056000   -0.733000
H       1.880000    0.230000   -2.116000
H       0.255000    0.580000   -1.574000
H       1.439000    1.876000   -1.667000
H       2.281000    2.408000    1.982000
H       0.556000    2.036000    2.019000
H       1.690000    1.068000    2.952000
Al     -5.419000   -3.427000   -0.966000
O      -5.841000   -2.118000    0.174000
Al     -5.362000   -2.228000    1.941000
C      -6.373000   -3.641000    2.873000
Al     -7.045000   -0.762000   -0.234000
C      -5.207000   -0.412000    2.720000
C      -2.546000   -0.358000   -0.007000
Al     -2.819000   -2.276000    0.117000
O      -3.575000   -3.141000   -1.363000
Al     -2.712000   -3.783000    2.819000
O      -3.648000   -2.844000    1.596000
C      -3.095000   -5.687000    2.877000
O      -1.423000   -3.384000   -0.033000
Al     -1.980000   -4.315000   -1.503000
C      -2.464000   -6.179000   -1.174000
C      -0.838000   -3.707000   -2.981000
C      -9.328000   -3.875000   -0.004000
Al     -9.433000   -2.600000   -1.492000
O      -5.767000   -2.759000   -2.594000
C     -11.102000   -1.792000   -2.121000
Al     -0.036000   -3.389000    1.109000
C       0.883000   -1.586000    0.842000
C       1.102000   -4.967000    0.945000
Al     -7.344000   -2.123000   -3.127000
C      -8.585000   -3.785000   -3.266000
C      -5.834000   -5.267000   -0.517000
C      -7.222000   -0.972000   -4.696000
O      -0.998000   -3.229000    2.624000
Al     -0.977000   -2.207000    4.118000
C      -1.109000   -0.293000    3.666000
C      -3.011000   -2.891000    4.694000
C       0.163000   -2.878000    5.557000
O      -8.013000   -1.488000   -1.585000
Al     -4.048000   -2.544000   -3.178000
C      -8.299000   -0.533000    1.279000
C      -6.076000    0.786000   -0.999000
C      -3.718000   -3.994000   -4.460000
C      -3.471000   -0.696000   -3.492000
H      -5.948000   -3.961000    3.829000
H      -7.388000   -3.289000    3.086000
H      -6.472000   -4.536000    2.252000
H      -5.951000   -0.235000    3.501000
H      -4.221000   -0.257000    3.169000
H      -5.339000    0.376000    1.970000
H      -1.893000   -0.096000   -0.843000
H      -3.506000    0.146000   -0.151000
H      -2.102000    0.014000    0.924000
H      -2.731000   -6.186000    1.974000
H      -2.617000   -6.170000    3.732000
H      -4.170000   -5.875000    2.943000
H      -3.147000   -6.290000   -0.330000
H      -2.940000   -6.640000   -2.044000
H      -1.567000   -6.764000   -0.952000
H       0.200000   -3.747000   -2.632000
H      -0.904000   -4.320000   -3.880000
H      -1.024000   -2.668000   -3.273000
H      -8.372000   -3.802000    0.524000
H     -10.114000   -3.674000    0.730000
H      -9.447000   -4.913000   -0.328000
H     -10.964000   -1.277000   -3.075000
H     -11.897000   -2.531000   -2.255000
H     -11.469000   -1.052000   -1.405000
H       1.401000   -1.759000   -0.103000
H       0.026000   -0.910000    0.791000
H       1.526000   -1.483000    1.717000
H       1.507000   -5.074000   -0.066000
H       1.953000   -4.934000    1.632000
H       0.541000   -5.879000    1.170000
H      -9.656000   -4.016000   -3.192000
H      -8.444000   -3.826000   -4.354000
H      -8.055000   -4.646000   -2.850000
H      -6.901000   -5.424000   -0.349000
H      -5.511000   -5.941000   -1.314000
H      -5.310000   -5.566000    0.396000
H      -8.204000   -0.767000   -5.129000
H      -6.776000   -0.009000   -4.429000
H      -6.603000   -1.411000   -5.484000
H      -0.965000    0.352000    4.538000
H      -0.352000   -0.005000    2.931000
H      -2.087000   -0.060000    3.232000
H      -2.936000   -3.690000    5.435000
H      -2.839000   -1.952000    5.241000
H      -4.078000   -2.781000    4.461000
H       0.018000   -3.951000    5.712000
H       1.222000   -2.727000    5.329000
H      -0.036000   -2.375000    6.507000
H      -7.889000    0.021000    2.127000
H      -9.191000    0.007000    0.940000
H      -8.644000   -1.498000    1.665000
H      -5.413000    0.480000   -1.815000
H      -6.807000    1.483000   -1.424000
H      -5.480000    1.336000   -0.262000
H      -4.590000   -4.068000   -5.119000
H      -2.841000   -3.834000   -5.088000
H      -3.609000   -4.975000   -3.985000
H      -2.477000   -0.666000   -3.947000
H      -4.156000   -0.199000   -4.186000
H      -3.435000   -0.091000   -2.584000
C      -6.354000    3.861000    0.650000
C      -6.891000    3.269000    1.759000
C      -6.582000    3.734000    3.068000
C      -5.713000    4.770000    3.269000
C      -5.115000    5.389000    2.142000
C      -4.195000    6.469000    2.012000
C      -4.044000    6.733000    0.634000
C      -4.794000    5.800000   -0.143000
C      -1.543000    5.096000   -1.138000
C      -1.046000    6.429000   -1.222000
C       0.556000    4.411000   -0.011000
C      -0.743000    4.092000   -0.492000
C      -1.489000    2.881000   -0.496000
C      -2.691000    3.121000   -1.189000
C      -2.775000    4.493000   -1.580000
C       0.195000    6.708000   -0.723000
C       1.001000    5.695000   -0.127000
C      -5.597000    4.247000   -2.769000
C      -5.467000    4.959000    0.813000
C      -4.141000    6.996000   -2.919000
Si     -4.387000    5.411000   -1.952000
H      -6.625000    3.522000   -0.340000
H      -7.573000    2.435000    1.642000
H      -7.055000    3.255000    3.916000
H      -5.498000    5.133000    4.267000
H      -3.763000    7.039000    2.821000
H      -3.411000    7.511000    0.227000
H      -1.626000    7.198000   -1.717000
H       1.177000    3.638000    0.423000
H      -1.161000    1.935000   -0.094000
H      -3.466000    2.378000   -1.349000
H       0.591000    7.712000   -0.802000
H       1.993000    5.953000    0.221000
H      -5.341000    4.156000   -3.827000
H      -5.565000    3.247000   -2.333000
H      -6.618000    4.625000   -2.698000
H      -3.727000    7.797000   -2.306000
H      -3.480000    6.833000   -3.772000
H      -5.108000    7.336000   -3.295000
Zr     -2.955000    4.515000    0.873000
C      -1.427000    4.765000    2.610000
H      -0.431000    4.357000    2.764000
H      -1.272000    5.558000    1.825000
H      -1.779000    5.276000    3.501000
C      -2.339000    2.871000    2.854000
C      -3.452000    2.602000    2.004000
C      -2.570000    3.032000    4.332000
H      -1.418000    2.362000    2.595000
H      -4.431000    2.652000    2.466000
H      -3.326000    1.796000    1.291000
H      -2.833000    2.044000    4.717000
H      -1.687000    3.382000    4.863000
H      -3.408000    3.702000    4.528000
239
2e γ-CH M06-2X
Al     -4.577000   -1.325000    0.724000
O     -10.161000    0.604000    0.107000
C      -4.377000   -2.846000    1.910000
Al     -7.164000    0.055000   -0.583000
C      -6.722000    1.632000   -1.624000
Al     -9.294000    0.711000    1.694000
C      -9.810000   -0.826000    2.807000
C      -9.409000    2.574000    2.349000
O      -7.523000    0.466000    1.126000
O      -5.918000   -1.395000   -0.616000
C      -7.406000   -3.647000   -2.513000
Al     -7.403000   -2.671000   -0.817000
O      -8.400000   -1.151000   -1.053000
C      -7.660000   -3.497000    0.938000
Al    -10.154000   -0.842000   -0.972000
C     -10.704000    0.159000   -2.704000
C     -11.204000   -2.435000   -0.569000
C      -6.578000    0.544000    4.134000
Al     -6.247000    0.966000    2.264000
O      -4.764000    0.268000    1.476000
C      -5.792000    2.947000    1.810000
Al     -3.865000    1.865000    1.474000
C      -2.875000    2.154000    3.147000
C      -3.230000    2.466000   -0.287000
Al     -4.522000   -1.593000   -2.000000
C      -4.163000   -3.484000   -2.399000
C      -4.701000   -0.286000   -3.443000
Al    -11.038000    1.696000   -1.033000
C     -12.966000    1.731000   -0.686000
C     -10.049000    3.258000   -1.686000
O      -3.400000   -1.170000   -0.611000
Al     -1.623000   -1.028000   -0.677000
C      -0.954000   -0.070000    0.907000
C      -1.088000   -0.696000   -2.534000
H      -4.318000   -3.785000    1.353000
H      -3.452000   -2.753000    2.489000
H      -5.196000   -2.939000    2.626000
H      -7.348000    2.463000   -1.287000
H      -5.679000    1.921000   -1.465000
H      -6.867000    1.512000   -2.698000
H      -9.229000   -0.891000    3.732000
H     -10.866000   -0.774000    3.088000
H      -9.666000   -1.770000    2.273000
H      -8.961000    3.281000    1.643000
H     -10.457000    2.868000    2.472000
H      -8.930000    2.734000    3.320000
H      -8.450000   -3.900000   -2.733000
H      -7.045000   -3.049000   -3.354000
H      -6.843000   -4.581000   -2.496000
H      -6.938000   -4.292000    1.138000
H      -7.572000   -2.760000    1.743000
H      -8.659000   -3.938000    1.017000
H     -11.086000   -0.764000   -3.157000
H     -11.464000    0.880000   -3.037000
H      -9.787000    0.422000   -3.238000
H     -10.947000   -3.269000   -1.229000
H     -11.046000   -2.771000    0.459000
H     -12.274000   -2.247000   -0.690000
H      -6.652000   -0.538000    4.274000
H      -5.770000    0.903000    4.775000
H      -7.510000    0.980000    4.502000
H      -6.557000    3.235000    2.545000
H      -5.022000    3.701000    2.016000
H      -6.210000    3.181000    0.827000
H      -1.937000    1.598000    3.193000
H      -2.634000    3.213000    3.290000
H      -3.477000    1.847000    4.007000
H      -3.860000    3.251000   -0.713000
H      -2.213000    2.868000   -0.227000
H      -3.213000    1.639000   -1.005000
H      -4.347000   -4.152000   -1.551000
H      -4.723000   -3.872000   -3.251000
H      -3.100000   -3.577000   -2.654000
H      -4.477000    0.739000   -3.140000
H      -4.001000   -0.558000   -4.238000
H      -5.702000   -0.289000   -3.883000
H     -13.188000    2.302000    0.221000
H     -13.528000    2.192000   -1.502000
H     -13.364000    0.724000   -0.534000
H      -9.307000    2.997000   -2.444000
H     -10.730000    3.989000   -2.127000
H      -9.519000    3.760000   -0.871000
H      -1.498000   -0.364000    1.813000
H       0.101000   -0.296000    1.100000
H      -1.040000    1.015000    0.818000
H      -1.537000    0.242000   -2.882000
H      -0.007000   -0.609000   -2.662000
H      -1.435000   -1.483000   -3.211000
Al      5.582000   -3.016000    1.243000
O       5.654000   -3.032000   -0.536000
Al      4.991000   -4.460000   -1.490000
C       6.064000   -6.098000   -1.223000
Al      6.692000   -1.882000   -1.567000
C       4.484000   -3.862000   -3.301000
C       2.230000   -1.698000   -1.050000
Al      2.717000   -3.122000    0.176000
O       3.756000   -2.625000    1.667000
Al      2.514000   -6.159000   -0.413000
O       3.441000   -4.612000   -0.494000
C       3.028000   -7.402000    0.998000
O       1.513000   -3.778000    1.333000
Al      2.391000   -3.393000    2.881000
C       3.145000   -4.924000    3.831000
C       1.365000   -1.958000    3.753000
C       9.584000   -3.583000    0.445000
Al      9.421000   -1.643000    0.208000
O       5.933000   -1.325000    1.744000
C      10.860000   -0.487000   -0.450000
Al      0.018000   -4.648000    0.821000
C      -1.042000   -3.178000   -0.099000
C      -0.853000   -5.594000    2.293000
Al      7.292000   -0.310000    1.197000
C       8.932000   -0.876000    2.335000
C       6.308000   -4.529000    2.214000
C       6.820000    1.589000    1.192000
O       0.771000   -5.656000   -0.460000
Al      0.518000   -6.042000   -2.210000
C       0.554000   -4.415000   -3.307000
C       2.556000   -7.010000   -2.311000
C      -0.669000   -7.557000   -2.556000
O       7.778000   -1.127000   -0.319000
Al      4.270000   -0.873000    2.342000
C       7.861000   -2.981000   -2.733000
C       5.586000   -0.425000   -2.308000
C       4.355000   -0.882000    4.304000
C       3.372000    0.552000    1.333000
H       5.549000   -6.881000   -0.657000
H       6.375000   -6.540000   -2.175000
H       6.978000   -5.865000   -0.666000
H       5.339000   -3.596000   -3.928000
H       3.940000   -4.656000   -3.823000
H       3.820000   -2.992000   -3.264000
H       1.548000   -0.987000   -0.579000
H       3.117000   -1.146000   -1.374000
H       1.744000   -2.091000   -1.947000
H       2.431000   -7.224000    1.897000
H       2.863000   -8.440000    0.698000
H       4.078000   -7.303000    1.283000
H       3.743000   -5.558000    3.172000
H       3.784000   -4.616000    4.663000
H       2.348000   -5.546000    4.249000
H       0.309000   -2.252000    3.734000
H       1.641000   -1.792000    4.796000
H       1.421000   -0.992000    3.240000
H       8.661000   -4.081000    0.131000
H      10.390000   -3.988000   -0.173000
H       9.784000   -3.877000    1.478000
H      10.613000    0.570000   -0.317000
H      11.810000   -0.673000    0.058000
H      11.029000   -0.647000   -1.519000
H      -1.388000   -2.663000    0.800000
H      -0.214000   -2.703000   -0.637000
H      -1.840000   -3.553000   -0.736000
H      -1.091000   -4.921000    3.123000
H      -1.790000   -6.064000    1.983000
H      -0.210000   -6.385000    2.689000
H      10.018000   -1.000000    2.225000
H       8.889000    0.026000    2.958000
H       8.599000   -1.711000    2.958000
H       7.392000   -4.598000    2.104000
H       6.076000   -4.470000    3.280000
H       5.883000   -5.463000    1.834000
H       7.679000    2.231000    0.982000
H       6.074000    1.780000    0.412000
H       6.386000    1.918000    2.141000
H       0.316000   -4.612000   -4.355000
H      -0.166000   -3.670000   -2.951000
H       1.543000   -3.948000   -3.279000
H       2.361000   -8.083000   -2.240000
H       2.314000   -6.711000   -3.341000
H       3.650000   -6.905000   -2.327000
H      -0.506000   -8.369000   -1.843000
H      -1.719000   -7.261000   -2.479000
H      -0.524000   -7.963000   -3.561000
H       7.644000   -2.832000   -3.794000
H       8.919000   -2.727000   -2.592000
H       7.776000   -4.056000   -2.537000
H       5.110000    0.164000   -1.515000
H       6.232000    0.262000   -2.865000
H       4.803000   -0.768000   -2.989000
H       5.285000   -0.390000    4.610000
H       3.527000   -0.360000    4.785000
H       4.391000   -1.894000    4.721000
H       2.287000    0.407000    1.328000
H       3.574000    1.521000    1.797000
H       3.706000    0.607000    0.293000
C       4.408000    3.077000   -1.634000
C       5.603000    3.183000   -2.292000
C       6.650000    4.007000   -1.803000
C       6.501000    4.744000   -0.659000
C       5.271000    4.677000    0.033000
C       4.804000    5.309000    1.228000
C       3.537000    4.765000    1.525000
C       3.124000    3.867000    0.498000
C       0.721000    6.336000    0.172000
C       0.519000    6.643000    1.550000
C       0.783000    8.766000   -0.329000
C       0.895000    7.416000   -0.766000
C       1.159000    6.839000   -2.040000
C       1.112000    5.442000   -1.889000
C       0.858000    5.087000   -0.527000
C       0.452000    7.951000    1.937000
C       0.571000    9.014000    0.995000
C       1.030000    2.090000   -1.087000
C       4.224000    3.810000   -0.433000
C       0.484000    3.073000    1.861000
Si      1.311000    3.399000    0.216000
H       3.643000    2.396000   -1.985000
H       5.770000    2.600000   -3.188000
H       7.590000    4.030000   -2.338000
H       7.314000    5.347000   -0.273000
H       5.372000    5.984000    1.853000
H       2.941000    5.039000    2.385000
H       0.375000    5.847000    2.269000
H       0.850000    9.575000   -1.047000
H       1.319000    7.376000   -2.962000
H       1.287000    4.737000   -2.691000
H       0.275000    8.193000    2.977000
H       0.475000   10.034000    1.344000
H      -0.037000    1.864000   -1.148000
H       1.351000    2.420000   -2.077000
H       1.559000    1.169000   -0.843000
H       0.873000    3.719000    2.649000
H      -0.597000    3.215000    1.796000
H       0.668000    2.040000    2.163000
Zr      3.110000    6.079000   -0.524000
C       4.193000    8.514000   -0.433000
C       5.075000    7.735000   -1.453000
C       4.343000    6.632000   -2.259000
C       5.675000    8.779000   -2.402000
H       3.360000    9.023000   -0.921000
H       3.799000    7.979000    0.468000
H       4.806000    9.272000    0.055000
H       5.894000    7.278000   -0.893000
H       3.792000    7.075000   -3.088000
H       5.060000    5.910000   -2.647000
H       6.255000    9.525000   -1.855000
H       6.326000    8.289000   -3.125000
H       4.882000    9.290000   -2.951000
222
2f SBIZrMe-μ-Me-cage-16,6 M06-2X
C      -3.552000    2.127000    3.350000
C      -4.023000   -1.600000   -3.788000
C      -4.873000   -4.276000   -1.128000
C      -7.094000    1.704000   -0.895000
C      -4.248000    3.714000   -2.892000
C      -1.956000    1.794000   -4.567000
C      -4.347000    5.166000    2.478000
C      -0.977000    3.796000    1.131000
C      -1.195000   -3.439000   -2.395000
C       3.477000    1.654000   -1.255000
C       1.105000    3.991000   -1.459000
C      -6.446000    4.957000   -0.040000
C      -7.284000    6.450000    2.714000
C      -7.003000    3.004000    2.662000
C      -3.376000    5.962000   -0.535000
C       3.356000    0.018000   -4.220000
C       0.306000   -0.926000   -5.015000
C      -7.669000   -0.900000    1.832000
C      -5.258000   -0.588000    4.097000
C      -3.763000   -3.528000    4.315000
C      -2.591000   -4.520000    1.329000
C      -7.400000   -0.203000   -3.576000
C      -0.025000   -3.433000    3.558000
C      -1.079000   -0.616000    4.948000
C       2.039000   -0.418000    5.212000
C       0.310000    2.325000    3.984000
C       4.247000   -2.322000   -1.895000
C       1.699000   -3.883000   -0.340000
C       3.755000   -2.293000    2.794000
C       3.393000    1.166000    2.292000
C      -9.227000   -1.486000   -1.202000
C      -7.314000   -3.428000   -3.048000
C      -8.235000   -4.388000    0.131000
C     -10.406000   -4.181000   -2.573000
Al     -3.722000    1.612000    1.478000
O      -3.306000   -1.546000   -0.599000
Al     -3.306000   -0.693000   -2.219000
Al     -4.811000   -2.530000   -0.260000
O      -4.967000    0.385000    1.071000
O      -3.982000    2.917000    0.194000
Al     -5.636000    0.435000   -0.605000
Al     -3.528000    2.481000   -1.557000
O      -4.191000    0.799000   -1.659000
Al     -2.153000   -0.924000    0.613000
O      -2.198000    0.859000    0.820000
O      -1.740000    2.247000   -1.522000
Al     -1.031000    2.109000    0.148000
Al     -1.034000    1.290000   -2.919000
Al     -4.426000    4.652000    0.461000
O      -1.552000   -0.360000   -2.358000
O      -0.527000   -1.297000   -0.019000
Al     -0.469000   -1.730000   -1.802000
Al      0.809000   -0.330000    0.692000
O       0.556000    1.285000   -0.019000
Al      1.562000    2.070000   -1.406000
Al     -6.444000    4.797000    2.102000
O       0.740000    1.241000   -2.813000
Al      1.516000   -0.255000   -3.588000
O      -4.873000   -2.368000    1.521000
Al     -5.730000   -0.890000    2.215000
Al     -3.440000   -3.108000    2.420000
O      -6.017000   -1.318000   -0.974000
Al     -7.362000   -1.552000   -2.160000
O      -2.259000   -1.661000    2.215000
Al     -0.747000   -1.658000    3.204000
O       0.403000   -0.445000    2.425000
Al      0.721000    0.418000    4.018000
O       1.251000   -1.378000   -2.145000
Al      2.469000   -2.209000   -1.052000
O       2.407000   -0.995000    0.361000
Al      3.661000   -0.702000    1.652000
Al     -8.865000   -3.578000   -1.537000
H      -2.890000    2.973000    3.530000
H      -4.507000    2.331000    3.835000
H      -3.109000    1.270000    3.868000
H      -3.906000   -2.685000   -3.728000
H      -5.064000   -1.371000   -4.022000
H      -3.430000   -1.275000   -4.649000
H      -4.665000   -4.211000   -2.197000
H      -4.109000   -4.925000   -0.703000
H      -5.831000   -4.782000   -1.002000
H      -6.854000    2.377000   -1.724000
H      -8.062000    1.263000   -1.138000
H      -7.239000    2.306000    0.004000
H      -4.814000    4.568000   -2.517000
H      -3.425000    4.126000   -3.480000
H      -4.896000    3.170000   -3.584000
H      -1.809000    2.847000   -4.819000
H      -1.588000    1.197000   -5.403000
H      -3.039000    1.630000   -4.514000
H      -4.310000    6.255000    2.546000
H      -3.304000    4.837000    2.409000
H      -4.630000    4.774000    3.463000
H      -1.294000    4.624000    0.493000
H      -1.573000    3.812000    2.044000
H       0.051000    4.004000    1.434000
H      -1.227000   -3.464000   -3.489000
H      -0.578000   -4.277000   -2.064000
H      -2.210000   -3.620000   -2.033000
H       4.036000    2.154000   -2.052000
H       3.847000    2.043000   -0.301000
H       3.711000    0.591000   -1.310000
H       0.051000    4.231000   -1.624000
H       1.425000    4.527000   -0.562000
H       1.658000    4.424000   -2.300000
H      -7.479000    4.644000    0.164000
H      -6.237000    4.373000   -0.943000
H      -6.492000    6.009000   -0.331000
H      -8.361000    6.444000    2.526000
H      -7.146000    6.589000    3.789000
H      -6.868000    7.328000    2.214000
H      -8.058000    2.852000    2.415000
H      -6.453000    2.178000    2.205000
H      -6.912000    2.891000    3.746000
H      -4.015000    6.609000   -1.141000
H      -2.806000    6.603000    0.143000
H      -2.660000    5.493000   -1.215000
H       4.122000    0.223000   -3.475000
H       3.678000   -0.860000   -4.788000
H       3.350000    0.860000   -4.921000
H       0.697000   -1.896000   -5.343000
H      -0.747000   -1.082000   -4.766000
H       0.335000   -0.268000   -5.889000
H      -8.000000    0.009000    1.317000
H      -7.992000   -1.760000    1.242000
H      -8.219000   -0.933000    2.777000
H      -4.194000   -0.616000    4.332000
H      -5.647000    0.377000    4.432000
H      -5.740000   -1.358000    4.706000
H      -3.367000   -2.797000    5.024000
H      -4.832000   -3.617000    4.524000
H      -3.306000   -4.493000    4.555000
H      -3.213000   -5.407000    1.188000
H      -2.238000   -4.202000    0.342000
H      -1.702000   -4.846000    1.878000
H      -6.530000    0.458000   -3.541000
H      -7.410000   -0.669000   -4.564000
H      -8.288000    0.430000   -3.503000
H       0.782000   -3.380000    4.293000
H      -0.784000   -4.111000    3.959000
H       0.383000   -3.892000    2.653000
H      -1.060000    0.416000    5.323000
H      -2.161000   -0.774000    4.850000
H      -0.738000   -1.250000    5.768000
H       3.081000   -0.243000    4.943000
H       1.890000   -0.023000    6.223000
H       1.899000   -1.500000    5.269000
H       0.283000    2.727000    5.001000
H       1.033000    2.915000    3.419000
H      -0.673000    2.493000    3.541000
H       4.761000   -1.365000   -1.979000
H       4.906000   -3.018000   -1.365000
H       4.132000   -2.708000   -2.912000
H       2.331000   -4.233000    0.485000
H       0.688000   -3.781000    0.069000
H       1.668000   -4.686000   -1.081000
H       4.469000   -2.208000    3.617000
H       4.034000   -3.169000    2.200000
H       2.770000   -2.497000    3.225000
H       3.388000    1.280000    3.378000
H       4.207000    1.797000    1.925000
H       2.479000    1.637000    1.909000
H      -9.919000   -1.110000   -1.959000
H      -8.832000   -0.625000   -0.653000
H      -9.836000   -1.951000   -0.415000
H      -6.262000   -3.204000   -3.264000
H      -7.253000   -4.495000   -2.805000
H      -7.854000   -3.335000   -3.993000
H      -9.046000   -4.370000    0.866000
H      -7.953000   -5.435000   -0.008000
H      -7.383000   -3.881000    0.591000
H     -11.310000   -4.212000   -1.960000
H     -10.607000   -3.523000   -3.422000
H     -10.250000   -5.188000   -2.968000
C       5.628000   -0.572000    0.649000
H       5.971000   -0.572000    1.685000
H       5.146000    0.325000    0.261000
H       5.376000   -1.531000    0.210000
C       9.290000    2.617000   -1.971000
C       8.442000    3.383000   -2.718000
C       7.154000    3.753000   -2.237000
C       6.717000    3.356000   -1.007000
C       7.570000    2.553000   -0.207000
C       7.420000    2.014000    1.102000
C       8.621000    1.362000    1.431000
C       9.537000    1.412000    0.336000
C       8.987000   -1.983000    0.807000
C       8.970000   -1.978000    2.231000
C       7.022000   -3.490000    0.817000
C       7.977000   -2.722000    0.100000
C       8.190000   -2.514000   -1.292000
C       9.343000   -1.721000   -1.430000
C       9.853000   -1.347000   -0.151000
C       8.019000   -2.706000    2.889000
C       7.050000   -3.472000    2.181000
Si     10.940000    0.163000    0.167000
C      12.038000    0.474000   -1.319000
C       8.875000    2.182000   -0.684000
C      11.933000    0.053000    1.753000
Zr      7.704000   -0.118000   -0.371000
C       7.070000    0.224000   -2.492000
H      10.276000    2.365000   -2.340000
H       8.753000    3.731000   -3.695000
H       6.520000    4.371000   -2.861000
H       5.743000    3.649000   -0.637000
H       6.566000    2.145000    1.749000
H       8.803000    0.855000    2.369000
H       9.730000   -1.440000    2.783000
H       6.290000   -4.085000    0.283000
H       7.597000   -2.925000   -2.095000
H       9.747000   -1.392000   -2.378000
H       8.011000   -2.724000    3.972000
H       6.331000   -4.053000    2.744000
H      11.492000    0.387000   -2.260000
H      12.846000   -0.260000   -1.331000
H      12.483000    1.469000   -1.269000
H      11.309000    0.188000    2.637000
H      12.439000   -0.911000    1.830000
H      12.689000    0.841000    1.761000
H       6.410000    1.094000   -2.559000
H       7.928000    0.407000   -3.145000
H       6.542000   -0.652000   -2.875000
231
2f TS syn M06-2X
Al     -2.755000   -0.816000    2.127000
O      -2.683000   -0.606000   -1.663000
C      -1.516000   -1.324000    3.540000
Al     -4.205000    0.397000   -1.815000
C      -5.339000    0.173000   -3.386000
Al     -2.835000   -2.336000   -2.228000
C      -2.745000   -2.604000   -4.160000
O      -3.214000   -2.091000    0.948000
O      -4.389000   -0.049000    2.549000
Al     -4.802000   -1.889000    0.120000
C      -6.354000   -2.562000    1.103000
C      -7.092000    1.346000    1.577000
Al     -5.208000    0.964000    1.221000
O      -4.931000   -0.101000   -0.217000
Al     -1.442000    0.028000   -0.540000
O      -2.104000    0.502000    1.060000
O      -4.113000    2.371000    0.960000
Al     -2.459000    2.181000    1.699000
Al     -4.315000    3.260000   -0.630000
C      -6.221000    3.379000   -1.049000
Al     -5.169000    0.041000    4.176000
C      -3.855000   -0.575000    5.670000
C      -2.440000    2.342000    3.647000
O      -3.495000    2.036000   -1.699000
O      -0.855000    1.526000   -1.299000
Al     -1.914000    2.247000   -2.606000
C      -2.028000    1.355000   -4.337000
Al     -0.017000    2.623000   -0.163000
O      -1.356000    3.291000    0.822000
Al     -2.116000    5.009000    0.704000
C      -0.786000    6.410000    0.360000
C      -3.224000    5.289000    2.320000
Al     -5.102000   -2.301000    5.309000
C      -6.742000   -1.353000    4.299000
C      -5.797000   -2.710000    7.089000
C      -4.255000   -3.618000    4.129000
C      -5.909000    1.773000    4.688000
O      -3.248000    4.679000   -0.698000
Al     -2.731000    5.179000   -2.406000
C      -2.269000    7.080000   -2.575000
C      -4.135000    4.589000   -3.685000
O      -1.657000   -3.120000   -1.135000
Al     -2.254000   -3.645000    0.527000
Al      0.081000   -2.505000   -1.311000
C      -3.588000   -5.104000    0.416000
C      -0.754000   -3.987000    1.747000
C       1.483000   -3.760000   -0.720000
C       0.336000   -1.738000   -3.121000
O      -4.530000   -2.631000   -1.535000
Al     -6.017000   -3.308000   -2.300000
C      -7.641000   -2.282000   -1.935000
O      -0.068000   -1.015000   -0.215000
Al      1.475000   -0.246000    0.444000
C       2.812000   -0.333000   -1.015000
C       2.077000   -1.057000    2.150000
O       1.031000    1.531000    0.776000
Al      1.967000    2.282000    2.176000
C       3.873000    1.755000    2.287000
C       0.957000    1.990000    3.851000
O      -1.362000    3.950000   -2.562000
Al      0.449000    4.232000   -2.726000
C       0.935000    6.055000   -3.284000
C       1.228000    2.738000   -3.769000
O       0.930000    3.864000   -0.965000
Al      2.481000    4.406000   -0.187000
C       1.732000    4.380000    1.918000
C       2.942000    6.297000   -0.498000
C       3.943000    3.153000   -0.604000
Al     -5.530000   -5.512000   -3.587000
C      -6.376000   -5.267000   -1.630000
C      -5.826000   -3.509000   -4.360000
C      -3.641000   -5.999000   -3.410000
C      -6.864000   -6.546000   -4.572000
H      -1.322000   -0.538000    4.270000
H      -1.800000   -2.231000    4.077000
H      -0.563000   -1.530000    3.044000
H      -4.768000   -0.129000   -4.267000
H      -6.178000   -0.512000   -3.257000
H      -5.769000    1.153000   -3.620000
H      -3.406000   -1.926000   -4.703000
H      -1.734000   -2.396000   -4.508000
H      -2.986000   -3.623000   -4.463000
H      -7.094000   -1.765000    1.230000
H      -6.884000   -3.395000    0.641000
H      -6.040000   -2.897000    2.094000
H      -7.510000    0.940000    2.499000
H      -7.240000    2.428000    1.621000
H      -7.704000    0.972000    0.751000
H      -6.778000    3.939000   -0.295000
H      -6.367000    3.876000   -2.010000
H      -6.696000    2.393000   -1.127000
H      -4.228000   -0.185000    6.620000
H      -3.202000    0.205000    5.258000
H      -3.126000   -1.363000    5.892000
H      -3.448000    2.483000    4.045000
H      -1.964000    1.513000    4.169000
H      -1.874000    3.236000    3.916000
H      -2.832000    1.804000   -4.929000
H      -1.101000    1.456000   -4.904000
H      -2.242000    0.286000   -4.251000
H      -1.297000    7.360000    0.178000
H      -0.163000    6.550000    1.249000
H      -0.122000    6.230000   -0.486000
H      -3.979000    4.530000    2.543000
H      -2.618000    5.422000    3.220000
H      -3.763000    6.229000    2.162000
H      -7.010000   -2.413000    4.198000
H      -7.043000   -0.976000    3.316000
H      -7.425000   -0.926000    5.037000
H      -6.533000   -3.517000    7.054000
H      -4.998000   -3.031000    7.762000
H      -6.280000   -1.843000    7.545000
H      -4.949000   -4.443000    3.939000
H      -3.949000   -3.234000    3.153000
H      -3.366000   -4.051000    4.596000
H      -6.978000    1.704000    4.904000
H      -5.416000    2.160000    5.584000
H      -5.790000    2.524000    3.903000
H      -1.293000    7.371000   -2.190000
H      -2.308000    7.370000   -3.630000
H      -3.023000    7.678000   -2.051000
H      -3.738000    4.734000   -4.696000
H      -4.477000    3.552000   -3.628000
H      -5.023000    5.225000   -3.605000
H      -3.823000   -5.404000   -0.607000
H      -3.194000   -5.987000    0.928000
H      -4.529000   -4.852000    0.920000
H       0.041000   -3.240000    1.729000
H      -1.109000   -4.075000    2.777000
H      -0.304000   -4.948000    1.479000
H       2.042000   -3.394000    0.148000
H       1.095000   -4.749000   -0.464000
H       2.194000   -3.883000   -1.542000
H       0.328000   -2.483000   -3.921000
H      -0.361000   -0.942000   -3.404000
H       1.330000   -1.280000   -3.124000
H      -7.429000   -1.354000   -1.396000
H      -8.152000   -2.007000   -2.862000
H      -8.348000   -2.853000   -1.328000
H       3.791000   -0.053000   -0.617000
H       2.900000   -1.347000   -1.424000
H       2.592000    0.341000   -1.848000
H       1.692000   -0.576000    3.055000
H       1.810000   -2.116000    2.214000
H       3.170000   -1.002000    2.197000
H       4.517000    2.638000    2.334000
H       4.008000    1.189000    3.213000
H       4.226000    1.127000    1.463000
H       1.629000    1.641000    4.642000
H       0.433000    2.870000    4.230000
H       0.209000    1.206000    3.704000
H       0.899000    6.801000   -2.489000
H       1.953000    6.056000   -3.686000
H       0.271000    6.397000   -4.084000
H       2.319000    2.783000   -3.667000
H       0.927000    1.742000   -3.425000
H       1.004000    2.796000   -4.838000
H       1.874000    5.398000    1.534000
H       2.280000    4.450000    2.867000
H       0.665000    4.380000    2.168000
H       3.770000    6.582000    0.162000
H       2.122000    6.996000   -0.318000
H       3.285000    6.455000   -1.524000
H       4.257000    3.356000   -1.634000
H       4.818000    3.292000    0.036000
H       3.639000    2.108000   -0.557000
H      -7.460000   -5.388000   -1.685000
H      -6.131000   -4.884000   -0.635000
H      -5.943000   -6.274000   -1.560000
H      -5.492000   -2.463000   -4.339000
H      -5.165000   -3.920000   -5.132000
H      -6.840000   -3.506000   -4.763000
H      -3.569000   -6.994000   -2.960000
H      -3.142000   -6.049000   -4.381000
H      -3.057000   -5.324000   -2.780000
H      -6.903000   -7.581000   -4.222000
H      -7.866000   -6.124000   -4.462000
H      -6.636000   -6.575000   -5.640000
C       6.465000   -0.430000    3.087000
C       5.607000   -1.223000    3.797000
C       5.820000   -2.623000    3.924000
C       6.882000   -3.239000    3.322000
C       7.785000   -2.449000    2.568000
C       8.963000   -2.779000    1.837000
C       9.519000   -1.573000    1.365000
C       8.690000   -0.464000    1.711000
C       8.508000   -0.384000   -1.771000
C       9.859000   -0.709000   -2.093000
C       7.739000   -1.949000   -3.534000
C       7.441000   -1.042000   -2.481000
C       6.212000   -0.578000   -1.934000
C       6.520000    0.379000   -0.949000
C       7.934000    0.512000   -0.803000
C      10.106000   -1.605000   -3.092000
C       9.044000   -2.221000   -3.818000
C       7.681000    2.508000    1.513000
C       7.601000   -1.024000    2.474000
C      10.530000    1.714000    0.520000
Si      8.754000    1.176000    0.765000
H       6.296000    0.637000    3.018000
H       4.743000   -0.781000    4.277000
H       5.122000   -3.205000    4.512000
H       7.049000   -4.304000    3.431000
H       9.393000   -3.764000    1.735000
H      10.427000   -1.507000    0.779000
H      10.674000   -0.213000   -1.581000
H       6.934000   -2.402000   -4.101000
H       5.218000   -0.848000   -2.260000
H       5.782000    0.923000   -0.371000
H      11.127000   -1.841000   -3.361000
H       9.290000   -2.903000   -4.623000
H       7.812000    3.435000    0.952000
H       6.623000    2.244000    1.475000
H       7.953000    2.695000    2.554000
H      11.203000    0.871000    0.363000
H      10.613000    2.388000   -0.335000
H      10.870000    2.246000    1.410000
Zr      7.423000   -1.748000    0.042000
C       7.685000   -3.861000   -0.890000
C       5.794000   -3.835000    0.060000
C       5.325000   -2.558000    0.479000
C       5.098000   -4.544000   -1.069000
H       7.363000   -3.997000   -1.917000
H       8.650000   -3.284000   -0.947000
H       7.964000   -4.809000   -0.442000
H       6.152000   -4.479000    0.858000
H       4.573000   -2.089000   -0.146000
H       5.181000   -2.422000    1.545000
H       5.645000   -5.413000   -1.430000
H       4.130000   -4.875000   -0.687000
H       4.906000   -3.861000   -1.898000
