23
DBTD_S_0_C_0    E(RB3LYP) -1010.172531
C       2.991000    1.830000    0.000000
C       3.514000    0.531000    0.000000
C       2.657000   -0.577000   -0.000000
C       1.291000   -0.333000   -0.000000
C       0.739000    0.959000    0.000000
C       1.608000    2.053000    0.000000
H       3.671000    2.684000    0.000000
H       4.595000    0.378000    0.000000
H       3.049000   -1.596000   -0.000000
H       1.217000    3.072000    0.000000
C      -1.291000   -0.333000   -0.000000
C      -2.657000   -0.577000   -0.000000
C      -3.514000    0.531000   -0.000000
C      -2.991000    1.830000    0.000000
C      -1.608000    2.053000    0.000000
C      -0.739000    0.959000    0.000000
H      -3.049000   -1.596000   -0.000000
H      -4.595000    0.378000   -0.000000
H      -3.671000    2.684000    0.000000
H      -1.217000    3.072000    0.000000
S      -0.000000   -1.578000   -0.000000
O      -0.000000   -2.336000    1.262000
O       0.000000   -2.336000   -1.263000
23
DBTD_S_half_C_m1    E(UB3LYP) -1010.257984
C       3.004000    1.832000    0.000000
C       3.522000    0.503000   -0.000000
C       2.645000   -0.578000   -0.000000
C       1.269000   -0.334000   -0.000000
C       0.717000    0.998000    0.000000
C       1.638000    2.074000    0.000000
H       3.699000    2.676000    0.000000
H       4.601000    0.336000   -0.000000
H       3.021000   -1.605000   -0.000000
H       1.267000    3.103000    0.000000
C      -1.269000   -0.334000   -0.000000
C      -2.645000   -0.578000   -0.000000
C      -3.522000    0.503000   -0.000000
C      -3.004000    1.832000    0.000000
C      -1.638000    2.074000    0.000000
C      -0.717000    0.998000    0.000000
H      -3.021000   -1.605000   -0.000000
H      -4.601000    0.336000   -0.000000
H      -3.699000    2.676000    0.000000
H      -1.267000    3.103000    0.000000
S      -0.000000   -1.555000   -0.000000
O      -0.000000   -2.380000    1.242000
O       0.000000   -2.381000   -1.242000
61
Mes2DBTD_S_0_C_0    E(RB3LYP) -1707.773130
C       2.995000    0.380000   -0.001000
C       3.508000    1.689000   -0.001000
C       2.657000    2.800000   -0.001000
C       1.290000    2.564000   -0.000000
C       0.739000    1.273000   -0.000000
C       1.604000    0.178000   -0.001000
H       4.590000    1.836000   -0.002000
H       3.057000    3.815000   -0.001000
H       1.210000   -0.840000   -0.000000
C      -1.290000    2.564000    0.000000
C      -2.657000    2.800000    0.001000
C      -3.508000    1.689000    0.001000
C      -2.995000    0.380000    0.001000
C      -1.604000    0.178000    0.001000
C      -0.739000    1.273000    0.000000
H      -3.057000    3.815000    0.001000
H      -4.590000    1.836000    0.002000
H      -1.210000   -0.840000    0.000000
S      -0.000000    3.810000    0.000000
O      -0.000000    4.568000   -1.262000
O       0.000000    4.568000    1.262000
C      -3.921000   -0.792000    0.001000
C      -4.354000   -1.343000    1.225000
C      -4.355000   -1.343000   -1.223000
C      -5.222000   -2.443000    1.203000
C      -5.222000   -2.442000   -1.201000
H      -5.555000   -2.871000    2.152000
H      -5.556000   -2.871000   -2.150000
C      -5.670000   -3.006000    0.002000
C       3.921000   -0.792000   -0.001000
C       4.354000   -1.343000   -1.225000
C       4.355000   -1.343000    1.223000
C       5.222000   -2.443000   -1.203000
C       5.222000   -2.442000    1.201000
H       5.555000   -2.871000   -2.152000
H       5.556000   -2.871000    2.150000
C       5.670000   -3.006000   -0.002000
C       3.888000   -0.761000    2.534000
H       4.318000   -1.306000    3.386000
H       4.173000    0.300000    2.626000
H       2.791000   -0.797000    2.622000
C       3.888000   -0.761000   -2.537000
H       2.790000   -0.797000   -2.624000
H       4.172000    0.299000   -2.629000
H       4.317000   -1.307000   -3.388000
C       6.629000   -4.170000    0.004000
H       6.624000   -4.702000   -0.959000
H       7.662000   -3.829000    0.188000
H       6.381000   -4.891000    0.799000
C      -3.888000   -0.761000    2.537000
H      -2.790000   -0.797000    2.624000
H      -4.172000    0.299000    2.629000
H      -4.317000   -1.307000    3.388000
C      -3.888000   -0.761000   -2.534000
H      -4.318000   -1.306000   -3.386000
H      -4.173000    0.300000   -2.626000
H      -2.791000   -0.797000   -2.622000
C      -6.629000   -4.170000   -0.004000
H      -6.624000   -4.702000    0.959000
H      -7.662000   -3.829000   -0.188000
H      -6.381000   -4.891000   -0.799000
61
Mes2DBTD_S_half_C_m1    E(UB3LYP) -1707.858723
C      -3.006000    0.361000   -0.050000
C      -3.515000    1.699000   -0.061000
C      -2.644000    2.784000   -0.046000
C      -1.268000    2.548000   -0.021000
C      -0.716000    1.218000   -0.012000
C      -1.632000    0.140000   -0.027000
H      -4.595000    1.860000   -0.086000
H      -3.028000    3.808000   -0.057000
H      -1.258000   -0.887000   -0.018000
C       1.268000    2.548000    0.024000
C       2.644000    2.784000    0.050000
C       3.515000    1.698000    0.065000
C       3.006000    0.360000    0.053000
C       1.632000    0.140000    0.030000
C       0.716000    1.218000    0.014000
H       3.029000    3.807000    0.062000
H       4.595000    1.859000    0.091000
H       1.258000   -0.888000    0.020000
S       0.000000    3.770000    0.002000
O      -0.021000    4.594000    1.245000
O       0.022000    4.595000   -1.241000
C       3.957000   -0.791000    0.066000
C       4.638000   -1.162000   -1.117000
C       4.187000   -1.510000    1.258000
C       5.529000   -2.241000   -1.086000
C       5.088000   -2.585000    1.249000
H       6.048000   -2.525000   -2.006000
H       5.265000   -3.134000    2.178000
C       5.769000   -2.968000    0.089000
C      -3.957000   -0.790000   -0.063000
C      -4.627000   -1.169000    1.120000
C      -4.200000   -1.499000   -1.262000
C      -5.522000   -2.249000    1.088000
C      -5.101000   -2.571000   -1.254000
H      -6.034000   -2.539000    2.010000
H      -5.288000   -3.111000   -2.187000
C      -5.772000   -2.965000   -0.089000
C      -3.507000   -1.101000   -2.543000
H      -3.901000   -1.667000   -3.399000
H      -3.634000   -0.026000   -2.747000
H      -2.421000   -1.278000   -2.486000
C      -4.375000   -0.433000    2.413000
H      -3.302000   -0.429000    2.664000
H      -4.678000    0.624000    2.341000
H      -4.926000   -0.892000    3.247000
C      -6.722000   -4.137000   -0.106000
H      -7.315000   -4.191000    0.819000
H      -7.419000   -4.077000   -0.957000
H      -6.176000   -5.090000   -0.208000
C       4.394000   -0.415000   -2.405000
H       3.323000   -0.410000   -2.664000
H       4.695000    0.641000   -2.323000
H       4.951000   -0.868000   -3.239000
C       3.483000   -1.126000    2.538000
H       3.881000   -1.690000    3.394000
H       3.593000   -0.050000    2.746000
H       2.400000   -1.319000    2.477000
C       6.732000   -4.130000    0.089000
H       6.386000   -4.935000   -0.580000
H       7.728000   -3.824000   -0.271000
H       6.851000   -4.556000    1.096000
43
Ph2DBTD_S_0_C_0    E(RB3LYP) -1472.013345
C      -2.997000   -0.096000   -0.055000
C      -3.506000    1.219000   -0.066000
C      -2.656000    2.328000   -0.052000
C      -1.288000    2.098000   -0.029000
C      -0.739000    0.806000   -0.018000
C      -1.601000   -0.290000   -0.030000
H      -4.584000    1.378000   -0.108000
H      -3.059000    3.342000   -0.067000
H      -1.195000   -1.302000    0.003000
C       1.288000    2.098000    0.029000
C       2.656000    2.328000    0.052000
C       3.506000    1.219000    0.066000
C       2.997000   -0.096000    0.055000
C       1.601000   -0.290000    0.030000
C       0.739000    0.806000    0.018000
H       3.059000    3.342000    0.067000
H       4.584000    1.378000    0.108000
H       1.195000   -1.302000   -0.003000
S      -0.000000    3.343000   -0.000000
O      -0.031000    4.102000    1.262000
O       0.031000    4.102000   -1.262000
C       3.915000   -1.262000    0.067000
C       5.150000   -1.215000   -0.608000
C       3.572000   -2.442000    0.752000
H       5.428000   -0.319000   -1.166000
H       2.631000   -2.495000    1.303000
C       6.011000   -2.313000   -0.599000
C       4.436000   -3.539000    0.763000
H       6.961000   -2.259000   -1.137000
H       4.155000   -4.443000    1.309000
C       5.659000   -3.479000    0.087000
H       6.334000   -4.338000    0.095000
C      -3.915000   -1.262000   -0.067000
C      -5.150000   -1.215000    0.608000
C      -3.572000   -2.442000   -0.752000
H      -5.428000   -0.319000    1.166000
H      -2.631000   -2.495000   -1.303000
C      -6.011000   -2.313000    0.599000
C      -4.436000   -3.539000   -0.763000
H      -6.961000   -2.259000    1.137000
H      -4.155000   -4.443000   -1.309000
C      -5.659000   -3.479000   -0.087000
H      -6.334000   -4.338000   -0.095000
43
Ph2DBTD_S_half_C_m1    E(UB3LYP) -1472.104367
C      -3.006000   -0.109000   -0.059000
C      -3.507000    1.235000   -0.067000
C      -2.646000    2.323000   -0.054000
C      -1.265000    2.098000   -0.031000
C      -0.723000    0.772000   -0.021000
C      -1.616000   -0.307000   -0.037000
H      -4.583000    1.408000   -0.116000
H      -3.042000    3.342000   -0.072000
H      -1.217000   -1.323000   -0.000000
C       1.265000    2.098000    0.031000
C       2.646000    2.323000    0.055000
C       3.507000    1.235000    0.067000
C       3.006000   -0.109000    0.059000
C       1.616000   -0.307000    0.037000
C       0.723000    0.772000    0.021000
H       3.042000    3.342000    0.072000
H       4.583000    1.408000    0.116000
H       1.217000   -1.323000    0.000000
S       0.000000    3.321000   -0.000000
O      -0.031000    4.144000    1.242000
O       0.031000    4.144000   -1.242000
C       3.933000   -1.260000    0.062000
C       5.236000   -1.153000   -0.474000
C       3.556000   -2.511000    0.601000
H       5.559000   -0.210000   -0.920000
H       2.570000   -2.626000    1.055000
C       6.112000   -2.239000   -0.476000
C       4.431000   -3.597000    0.596000
H       7.110000   -2.125000   -0.907000
H       4.109000   -4.549000    1.028000
C       5.717000   -3.471000    0.058000
H       6.403000   -4.321000    0.057000
C      -3.933000   -1.260000   -0.062000
C      -5.236000   -1.153000    0.474000
C      -3.556000   -2.511000   -0.601000
H      -5.559000   -0.210000    0.920000
H      -2.570000   -2.627000   -1.055000
C      -6.112000   -2.239000    0.476000
C      -4.431000   -3.597000   -0.596000
H      -7.110000   -2.125000    0.907000
H      -4.109000   -4.549000   -1.028000
C      -5.717000   -3.471000   -0.058000
H      -6.403000   -4.321000   -0.057000
31
TPTD_S_0_C_0    E(RB3LYP) -1239.911543
C       0.704000    2.872000    0.000000
C      -0.564000    3.454000   -0.000000
C      -1.746000    2.680000   -0.000000
C      -1.591000    1.307000    0.000000
C      -0.321000    0.718000    0.000000
C       0.863000    1.465000    0.000000
H       1.576000    3.527000    0.000000
H      -0.647000    4.543000   -0.000000
H      -2.729000    3.153000   -0.000000
C      -1.591000   -1.307000    0.000000
C      -1.745000   -2.680000   -0.000000
C      -0.564000   -3.454000   -0.000000
C       0.704000   -2.872000    0.000000
C       0.863000   -1.465000    0.000000
C      -0.321000   -0.718000    0.000000
H      -2.729000   -3.153000   -0.000000
H      -0.647000   -4.543000   -0.000000
H       1.577000   -3.527000    0.000000
S      -2.847000   -0.000000   -0.000000
O      -3.600000   -0.000000   -1.264000
O      -3.600000   -0.000000    1.264000
C       2.129000   -0.718000    0.000000
C       2.129000    0.718000    0.001000
C       3.367000   -1.393000    0.000000
C       3.367000    1.393000   -0.000000
C       4.571000   -0.702000   -0.000000
C       4.571000    0.702000   -0.001000
H       3.384000   -2.483000    0.000000
H       5.514000   -1.252000   -0.000000
H       5.514000    1.252000   -0.001000
H       3.384000    2.483000   -0.000000
31
TPTD_S_half_C_m1    E(UB3LYP) -1239.996211
C       0.718000    2.874000    0.000000
C      -0.581000    3.452000    0.000000
C      -1.744000    2.674000    0.000000
C      -1.606000    1.281000    0.000000
C      -0.299000    0.702000   -0.000000
C       0.876000    1.477000   -0.000000
H       1.585000    3.536000    0.000000
H      -0.672000    4.541000    0.000000
H      -2.730000    3.147000    0.000000
C      -1.606000   -1.281000    0.000000
C      -1.744000   -2.674000    0.000000
C      -0.581000   -3.452000    0.000000
C       0.718000   -2.874000   -0.000000
C       0.876000   -1.477000   -0.000000
C      -0.299000   -0.702000   -0.000000
H      -2.729000   -3.147000    0.000000
H      -0.672000   -4.541000    0.000000
H       1.585000   -3.536000   -0.000000
S      -2.834000   -0.000000    0.000000
O      -3.660000    0.000000   -1.241000
O      -3.661000    0.000000    1.241000
C       2.140000   -0.719000   -0.000000
C       2.140000    0.719000   -0.000000
C       3.382000   -1.391000    0.000000
C       3.382000    1.391000   -0.000000
C       4.588000   -0.702000    0.000000
C       4.588000    0.702000    0.000000
H       3.395000   -2.482000    0.000000
H       5.531000   -1.253000    0.001000
H       5.532000    1.253000    0.000000
H       3.395000    2.482000   -0.000000
12
DMF_S_0_C_0    E(RB3LYP) -248.352194
O      -1.95357       -0.09501       -0.00042
C      -0.86060       -0.64407        0.00083
N       0.34221       -0.01997        0.00012
C       1.58614       -0.76246       -0.00019
C       0.42473        1.42809       -0.00000
H       0.95812        1.78807        0.89599
H      -0.59325        1.83536       -0.00522
H       0.96724        1.78690       -0.89089
H       1.37643       -1.84114        0.00194
H       2.18908       -0.52081        0.89166
H       2.18712       -0.52382       -0.89419
H      -0.75329       -1.75410       -0.00060
93
Cr_dhbpy_CO2H_S_1_C_m1    E(UB3LYP) -2968.390051
Cr     -0.022000    0.676000   -0.034000
O      -1.301000   -0.607000   -0.601000
N       1.289000    2.173000    0.058000
N      -1.298000    2.149000   -0.436000
C       2.702000   -0.486000    0.171000
C       3.484000   -1.683000    0.038000
C       4.857000   -1.563000   -0.155000
H       5.450000   -2.469000   -0.264000
C       5.523000   -0.324000   -0.241000
C       4.749000    0.818000   -0.099000
H       5.225000    1.790000   -0.198000
C       3.352000    0.783000    0.130000
C       2.643000    2.081000    0.286000
C       3.359000    3.235000    0.611000
H       4.411000    3.164000    0.880000
C       2.739000    4.503000    0.589000
H       3.312000    5.397000    0.845000
C       1.411000    4.599000    0.224000
H       0.918000    5.569000    0.168000
C       0.681000    3.421000   -0.037000
C      -0.711000    3.403000   -0.394000
C      -1.461000    4.555000   -0.713000
H      -0.988000    5.537000   -0.698000
C      -2.785000    4.417000   -1.079000
H      -3.373000    5.288000   -1.373000
C      -3.380000    3.139000   -1.059000
H      -4.425000    3.034000   -1.340000
C      -2.640000    2.015000   -0.679000
C      -3.312000    0.702000   -0.497000
C      -4.711000    0.688000   -0.318000
H      -5.234000    1.641000   -0.269000
C      -5.450000   -0.481000   -0.161000
C      -4.737000   -1.693000   -0.178000
H      -5.288000   -2.620000   -0.052000
C      -3.351000   -1.761000   -0.324000
C      -2.610000   -0.545000   -0.479000
C       2.811000   -3.069000    0.101000
C       1.746000   -3.193000   -1.009000
H       0.964000   -2.436000   -0.894000
H       1.274000   -4.188000   -0.972000
H       2.212000   -3.077000   -2.002000
C       3.825000   -4.209000   -0.101000
H       4.324000   -4.150000   -1.080000
H       3.297000   -5.174000   -0.055000
H       4.601000   -4.219000    0.680000
C       2.159000   -3.280000    1.486000
H       2.913000   -3.201000    2.285000
H       1.707000   -4.284000    1.543000
H       1.368000   -2.547000    1.675000
C       7.037000   -0.289000   -0.499000
C       7.581000    1.147000   -0.563000
H       7.119000    1.722000   -1.381000
H       8.667000    1.127000   -0.742000
H       7.407000    1.692000    0.378000
C       7.348000   -0.984000   -1.841000
H       7.015000   -2.033000   -1.842000
H       8.432000   -0.976000   -2.041000
H       6.842000   -0.469000   -2.673000
C       7.768000   -1.031000    0.640000
H       7.570000   -0.549000    1.611000
H       8.857000   -1.026000    0.471000
H       7.446000   -2.081000    0.714000
C      -6.972000   -0.408000    0.042000
C      -7.283000    0.391000    1.325000
H      -6.833000   -0.094000    2.206000
H      -8.372000    0.456000    1.489000
H      -6.891000    1.418000    1.269000
C      -7.621000    0.299000   -1.167000
H      -7.234000    1.321000   -1.294000
H      -8.714000    0.367000   -1.037000
H      -7.420000   -0.256000   -2.097000
C      -7.605000   -1.802000    0.179000
H      -7.434000   -2.418000   -0.717000
H      -8.694000   -1.704000    0.315000
H      -7.209000   -2.347000    1.050000
C      -2.615000   -3.114000   -0.301000
C      -1.891000   -3.333000   -1.647000
H      -2.621000   -3.370000   -2.472000
H      -1.342000   -4.289000   -1.636000
H      -1.178000   -2.525000   -1.843000
C      -1.602000   -3.140000    0.865000
H      -0.874000   -2.328000    0.778000
H      -1.058000   -4.099000    0.876000
H      -2.128000   -3.038000    1.829000
C      -3.580000   -4.296000   -0.100000
H      -4.122000   -4.230000    0.856000
H      -3.005000   -5.235000   -0.091000
H      -4.322000   -4.369000   -0.910000
O       1.398000   -0.603000    0.348000
C      -0.524000    0.675000    1.950000
O       0.255000   -0.174000    2.680000
O      -1.411000    1.285000    2.511000
H       0.881000   -0.548000    2.017000
93
Cr_dhbpy_CO2H_S_2_C_m1    E(UB3LYP) -2968.381250
Cr      0.000000    0.700000    0.244000
O      -1.404000   -0.588000    0.326000
N       1.359000    2.160000   -0.046000
N      -1.318000    2.161000   -0.192000
C       2.700000   -0.528000    0.085000
C       3.436000   -1.747000   -0.107000
C       4.784000   -1.668000   -0.443000
H       5.341000   -2.593000   -0.582000
C       5.466000   -0.452000   -0.644000
C       4.731000    0.713000   -0.480000
H       5.208000    1.669000   -0.673000
C       3.367000    0.719000   -0.104000
C       2.711000    2.043000    0.073000
C       3.485000    3.185000    0.316000
H       4.558000    3.100000    0.470000
C       2.870000    4.456000    0.375000
H       3.478000    5.345000    0.559000
C       1.508000    4.571000    0.204000
H       1.026000    5.547000    0.249000
C       0.732000    3.400000    0.007000
C      -0.698000    3.402000   -0.107000
C      -1.482000    4.584000   -0.120000
H      -1.003000    5.562000   -0.073000
C      -2.855000    4.479000   -0.175000
H      -3.476000    5.378000   -0.168000
C      -3.464000    3.208000   -0.228000
H      -4.548000    3.136000   -0.222000
C      -2.672000    2.048000   -0.255000
C      -3.325000    0.713000   -0.326000
C      -4.668000    0.654000   -0.756000
H      -5.119000    1.562000   -1.154000
C      -5.436000   -0.505000   -0.718000
C      -4.824000   -1.652000   -0.182000
H      -5.413000   -2.560000   -0.092000
C      -3.491000   -1.688000    0.226000
C      -2.687000   -0.506000    0.080000
C       2.727000   -3.113000   -0.017000
C       1.675000   -3.188000   -1.144000
H       0.955000   -2.365000   -1.060000
H       1.123000   -4.140000   -1.097000
H       2.167000   -3.127000   -2.129000
C       3.705000   -4.285000   -0.216000
H       4.194000   -4.258000   -1.201000
H       3.150000   -5.234000   -0.149000
H       4.490000   -4.303000    0.557000
C       2.053000   -3.318000    1.358000
H       2.792000   -3.220000    2.171000
H       1.618000   -4.329000    1.417000
H       1.252000   -2.592000    1.525000
C       6.949000   -0.465000   -1.045000
C       7.513000    0.954000   -1.220000
H       6.988000    1.507000   -2.014000
H       8.577000    0.900000   -1.498000
H       7.439000    1.539000   -0.290000
C       7.116000   -1.220000   -2.381000
H       6.764000   -2.260000   -2.307000
H       8.176000   -1.245000   -2.683000
H       6.543000   -0.726000   -3.182000
C       7.768000   -1.180000    0.050000
H       7.673000   -0.655000    1.014000
H       8.836000   -1.208000   -0.221000
H       7.432000   -2.217000    0.197000
C      -6.883000   -0.492000   -1.238000
C      -7.708000    0.550000   -0.453000
H      -7.726000    0.306000    0.621000
H      -8.749000    0.576000   -0.816000
H      -7.291000    1.563000   -0.561000
C      -6.886000   -0.119000   -2.735000
H      -6.441000    0.874000   -2.905000
H      -7.915000   -0.098000   -3.130000
H      -6.309000   -0.852000   -3.321000
C      -7.566000   -1.860000   -1.082000
H      -7.039000   -2.646000   -1.644000
H      -8.597000   -1.807000   -1.466000
H      -7.619000   -2.172000   -0.027000
C      -2.878000   -2.972000    0.818000
C      -1.787000   -3.516000   -0.126000
H      -2.216000   -3.770000   -1.109000
H      -1.335000   -4.431000    0.292000
H      -0.996000   -2.775000   -0.271000
C      -2.267000   -2.677000    2.207000
H      -1.486000   -1.909000    2.145000
H      -1.825000   -3.595000    2.628000
H      -3.047000   -2.328000    2.904000
C      -3.928000   -4.080000    1.006000
H      -4.747000   -3.765000    1.673000
H      -3.448000   -4.962000    1.460000
H      -4.370000   -4.402000    0.050000
O       1.430000   -0.607000    0.442000
C      -0.022000    0.967000    2.282000
O       0.676000   -0.007000    2.929000
O      -0.585000    1.824000    2.930000
H       1.100000   -0.525000    2.206000
105
Cr_dhbpy_CO2H_DMF_S_1_C_m1    E(UB3LYP) -3216.775229
Cr      0.178000    0.560000   -0.663000
O       1.648000   -0.682000   -0.740000
N      -1.190000    2.023000   -0.654000
N       1.416000    2.095000   -0.326000
C      -2.496000   -0.689000   -0.599000
C      -3.213000   -1.903000   -0.326000
C      -4.528000   -1.818000    0.124000
H      -5.064000   -2.740000    0.343000
C      -5.195000   -0.599000    0.356000
C      -4.491000    0.564000    0.072000
H      -4.955000    1.528000    0.264000
C      -3.168000    0.558000   -0.425000
C      -2.547000    1.872000   -0.730000
C      -3.348000    2.972000   -1.044000
H      -4.421000    2.843000   -1.170000
C      -2.772000    4.254000   -1.207000
H      -3.404000    5.109000   -1.455000
C      -1.412000    4.412000   -1.035000
H      -0.953000    5.396000   -1.129000
C      -0.611000    3.282000   -0.755000
C       0.808000    3.322000   -0.550000
C       1.575000    4.508000   -0.555000
H       1.092000    5.470000   -0.723000
C       2.938000    4.430000   -0.355000
H       3.554000    5.331000   -0.376000
C       3.537000    3.173000   -0.131000
H       4.616000    3.110000   -0.016000
C       2.759000    2.009000   -0.099000
C       3.415000    0.698000    0.144000
C       4.673000    0.695000    0.783000
H       5.030000    1.631000    1.212000
C       5.467000   -0.440000    0.907000
C       4.980000   -1.620000    0.314000
H       5.602000   -2.509000    0.343000
C       3.731000   -1.709000   -0.299000
C       2.872000   -0.553000   -0.308000
C      -2.512000   -3.270000   -0.447000
C      -1.413000   -3.344000    0.634000
H      -0.733000   -2.489000    0.558000
H      -0.829000   -4.272000    0.531000
H      -1.869000   -3.342000    1.637000
C      -3.480000   -4.443000   -0.212000
H      -3.918000   -4.427000    0.798000
H      -2.932000   -5.392000   -0.317000
H      -4.305000   -4.449000   -0.943000
C      -1.896000   -3.470000   -1.850000
H      -2.672000   -3.385000   -2.629000
H      -1.452000   -4.476000   -1.924000
H      -1.116000   -2.730000   -2.053000
C      -6.619000   -0.602000    0.930000
C      -7.173000    0.820000    1.108000
H      -6.561000    1.411000    1.807000
H      -8.195000    0.775000    1.515000
H      -7.217000    1.363000    0.151000
C      -6.613000   -1.293000    2.311000
H      -6.253000   -2.331000    2.243000
H      -7.629000   -1.316000    2.738000
H      -5.958000   -0.754000    3.013000
C      -7.558000   -1.372000   -0.022000
H      -7.587000   -0.893000   -1.013000
H      -8.585000   -1.394000    0.379000
H      -7.231000   -2.414000   -0.160000
C       6.812000   -0.368000    1.650000
C       7.723000    0.682000    0.979000
H       7.920000    0.413000   -0.071000
H       8.691000    0.749000    1.503000
H       7.267000    1.683000    0.991000
C       6.565000    0.040000    3.118000
H       6.070000    1.020000    3.187000
H       7.517000    0.103000    3.671000
H       5.922000   -0.698000    3.625000
C       7.549000   -1.716000    1.643000
H       6.961000   -2.506000    2.136000
H       8.503000   -1.622000    2.185000
H       7.779000   -2.051000    0.620000
C       3.265000   -3.020000   -0.961000
C       2.044000   -3.589000   -0.211000
H       2.298000   -3.806000    0.840000
H       1.706000   -4.529000   -0.679000
H       1.216000   -2.874000   -0.229000
C       2.887000   -2.757000   -2.436000
H       2.077000   -2.021000   -2.509000
H       2.557000   -3.693000   -2.916000
H       3.758000   -2.379000   -2.997000
C       4.364000   -4.096000   -0.952000
H       5.273000   -3.763000   -1.477000
H       3.994000   -4.998000   -1.464000
H       4.649000   -4.391000    0.070000
O      -1.247000   -0.758000   -1.019000
C       0.351000    0.789000   -2.713000
O      -0.415000   -0.105000   -3.411000
O       1.042000    1.566000   -3.349000
C      -0.795000    1.087000    2.057000
O      -0.131000    0.186000    1.518000
N      -1.907000    0.894000    2.769000
H      -0.500000    2.150000    1.970000
C      -2.463000   -0.438000    2.949000
C      -2.681000    2.011000    3.279000
H      -2.166000    2.955000    3.055000
H      -2.816000    1.925000    4.368000
H      -3.674000    2.027000    2.801000
H      -2.597000   -0.646000    4.022000
H      -1.779000   -1.169000    2.508000
H      -3.436000   -0.510000    2.442000
H      -0.913000   -0.581000   -2.705000
105
Cr_dhbpy_CO2H_DMF_S_2_C_m1    E(UB3LYP) -3216.767751
Cr      0.179000    0.549000   -0.672000
O       1.653000   -0.679000   -0.757000
N      -1.218000    2.029000   -0.624000
N       1.434000    2.096000   -0.302000
C      -2.502000   -0.685000   -0.612000
C      -3.214000   -1.901000   -0.338000
C      -4.526000   -1.820000    0.123000
H      -5.057000   -2.744000    0.341000
C      -5.195000   -0.605000    0.361000
C      -4.496000    0.561000    0.076000
H      -4.960000    1.525000    0.269000
C      -3.176000    0.559000   -0.425000
C      -2.558000    1.879000   -0.722000
C      -3.365000    2.980000   -1.044000
H      -4.438000    2.857000   -1.177000
C      -2.769000    4.254000   -1.212000
H      -3.392000    5.114000   -1.470000
C      -1.411000    4.410000   -1.044000
H      -0.949000    5.391000   -1.158000
C      -0.610000    3.275000   -0.740000
C       0.805000    3.313000   -0.537000
C       1.579000    4.505000   -0.563000
H       1.098000    5.468000   -0.734000
C       2.942000    4.425000   -0.376000
H       3.554000    5.330000   -0.410000
C       3.556000    3.175000   -0.150000
H       4.637000    3.113000   -0.048000
C       2.767000    2.010000   -0.100000
C       3.417000    0.694000    0.146000
C       4.672000    0.692000    0.788000
H       5.030000    1.630000    1.212000
C       5.463000   -0.446000    0.918000
C       4.976000   -1.624000    0.324000
H       5.596000   -2.515000    0.357000
C       3.730000   -1.710000   -0.298000
C       2.876000   -0.554000   -0.312000
C      -2.511000   -3.267000   -0.465000
C      -1.411000   -3.342000    0.616000
H      -0.730000   -2.487000    0.541000
H      -0.826000   -4.270000    0.510000
H      -1.866000   -3.342000    1.619000
C      -3.477000   -4.441000   -0.232000
H      -3.913000   -4.430000    0.779000
H      -2.928000   -5.390000   -0.341000
H      -4.303000   -4.446000   -0.961000
C      -1.895000   -3.463000   -1.868000
H      -2.671000   -3.372000   -2.647000
H      -1.455000   -4.471000   -1.947000
H      -1.113000   -2.725000   -2.069000
C      -6.617000   -0.613000    0.942000
C      -7.172000    0.807000    1.128000
H      -6.558000    1.396000    1.827000
H      -8.192000    0.758000    1.540000
H      -7.222000    1.354000    0.174000
C      -6.604000   -1.311000    2.319000
H      -6.242000   -2.347000    2.245000
H      -7.618000   -1.338000    2.751000
H      -5.947000   -0.773000    3.022000
C      -7.558000   -1.381000   -0.010000
H      -7.591000   -0.897000   -0.999000
H      -8.583000   -1.406000    0.395000
H      -7.230000   -2.421000   -0.154000
C       6.805000   -0.376000    1.667000
C       7.722000    0.669000    0.996000
H       7.923000    0.396000   -0.052000
H       8.688000    0.735000    1.524000
H       7.268000    1.672000    1.003000
C       6.552000    0.038000    3.132000
H       6.059000    1.020000    3.195000
H       7.501000    0.100000    3.690000
H       5.905000   -0.696000    3.638000
C       7.538000   -1.726000    1.668000
H       6.944000   -2.512000    2.160000
H       8.489000   -1.634000    2.215000
H       7.772000   -2.065000    0.647000
C       3.267000   -3.021000   -0.964000
C       2.039000   -3.587000   -0.226000
H       2.283000   -3.806000    0.827000
H       1.703000   -4.526000   -0.697000
H       1.213000   -2.871000   -0.250000
C       2.903000   -2.756000   -2.443000
H       2.095000   -2.018000   -2.523000
H       2.576000   -3.692000   -2.927000
H       3.780000   -2.379000   -2.996000
C       4.365000   -4.099000   -0.946000
H       5.279000   -3.767000   -1.464000
H       3.997000   -5.000000   -1.462000
H       4.640000   -4.394000    0.078000
O      -1.255000   -0.750000   -1.044000
C       0.352000    0.818000   -2.726000
O      -0.389000   -0.094000   -3.424000
O       1.033000    1.607000   -3.355000
C      -0.806000    1.112000    2.063000
O      -0.142000    0.227000    1.498000
N      -1.908000    0.894000    2.783000
H      -0.520000    2.179000    1.994000
C      -2.449000   -0.446000    2.942000
C      -2.682000    1.993000    3.331000
H      -2.176000    2.946000    3.123000
H      -2.800000    1.879000    4.420000
H      -3.682000    2.014000    2.868000
H      -2.565000   -0.679000    4.012000
H      -1.767000   -1.161000    2.473000
H      -3.431000   -0.515000    2.449000
H      -0.896000   -0.571000   -2.723000
116
Cr_dhbpy_CO2H_DBTD_S_onehalf_C_m2    E(UB3LYP) -3978.698392
Cr      0.045000    0.295000    1.212000
O       1.546000    1.538000    1.139000
N      -1.322000   -1.126000    1.587000
N       1.299000   -1.240000    1.489000
C      -2.614000    1.378000    0.540000
C      -3.282000    2.355000   -0.276000
C      -4.589000    2.105000   -0.687000
H      -5.088000    2.843000   -1.313000
C      -5.295000    0.930000   -0.362000
C      -4.623000   -0.011000    0.404000
H      -5.105000   -0.960000    0.617000
C      -3.301000    0.170000    0.863000
C      -2.680000   -0.954000    1.611000
C      -3.484000   -1.878000    2.281000
H      -4.556000   -1.709000    2.358000
C      -2.919000   -3.041000    2.853000
H      -3.557000   -3.767000    3.361000
C      -1.558000   -3.247000    2.755000
H      -1.101000   -4.142000    3.177000
C      -0.750000   -2.269000    2.136000
C       0.680000   -2.343000    2.052000
C       1.451000   -3.437000    2.501000
H       0.963000   -4.309000    2.936000
C       2.827000   -3.386000    2.390000
H       3.443000   -4.213000    2.750000
C       3.436000   -2.256000    1.804000
H       4.520000   -2.201000    1.734000
C       2.652000   -1.197000    1.331000
C       3.300000   -0.038000    0.672000
C       4.546000   -0.246000    0.050000
H       4.907000   -1.271000   -0.029000
C       5.306000    0.781000   -0.502000
C       4.790000    2.085000   -0.380000
H       5.377000    2.912000   -0.769000
C       3.553000    2.368000    0.200000
C       2.741000    1.284000    0.685000
C      -2.537000    3.614000   -0.757000
C      -1.404000    3.163000   -1.703000
H      -0.737000    2.444000   -1.216000
H      -0.812000    4.030000   -2.039000
H      -1.829000    2.674000   -2.596000
C      -3.453000    4.566000   -1.547000
H      -3.855000    4.098000   -2.459000
H      -2.873000    5.449000   -1.860000
H      -4.302000    4.921000   -0.942000
C      -1.965000    4.421000    0.429000
H      -2.777000    4.740000    1.104000
H      -1.459000    5.328000    0.058000
H      -1.247000    3.825000    1.001000
C      -6.713000    0.711000   -0.910000
C      -7.339000   -0.593000   -0.391000
H      -6.765000   -1.478000   -0.708000
H      -8.361000   -0.702000   -0.787000
H      -7.400000   -0.605000    0.708000
C      -6.656000    0.642000   -2.451000
H      -6.250000    1.570000   -2.881000
H      -7.663000    0.486000   -2.874000
H      -6.013000   -0.190000   -2.780000
C      -7.624000    1.881000   -0.486000
H      -7.688000    1.948000    0.612000
H      -8.644000    1.742000   -0.880000
H      -7.251000    2.846000   -0.861000
C       6.629000    0.465000   -1.218000
C       7.580000   -0.279000   -0.257000
H       7.807000    0.341000    0.625000
H       8.532000   -0.521000   -0.759000
H       7.141000   -1.223000    0.099000
C       6.343000   -0.432000   -2.442000
H       5.869000   -1.378000   -2.142000
H       7.276000   -0.676000   -2.977000
H       5.665000    0.075000   -3.147000
C       7.341000    1.735000   -1.708000
H       6.729000    2.293000   -2.433000
H       8.285000    1.466000   -2.207000
H       7.585000    2.413000   -0.875000
C       3.042000    3.817000    0.313000
C       1.753000    3.980000   -0.516000
H       1.946000    3.766000   -1.580000
H       1.373000    5.013000   -0.444000
H       0.977000    3.295000   -0.162000
C       2.751000    4.158000    1.791000
H       1.998000    3.476000    2.204000
H       2.378000    5.193000    1.878000
H       3.670000    4.079000    2.396000
C       4.069000    4.839000   -0.204000
H       5.018000    4.792000    0.352000
H       3.663000    5.856000   -0.084000
H       4.292000    4.698000   -1.273000
O      -1.396000    1.631000    0.982000
C      -0.031000    0.712000    3.251000
O      -0.861000    1.765000    3.539000
O       0.557000    0.187000    4.183000
C      -3.298000   -3.814000   -1.420000
C      -3.673000   -2.469000   -1.692000
C      -2.699000   -1.497000   -1.880000
C      -1.353000   -1.879000   -1.818000
C      -0.943000   -3.235000   -1.565000
C      -1.962000   -4.189000   -1.356000
H      -4.728000   -2.193000   -1.729000
H      -2.976000   -0.456000   -2.056000
H      -1.695000   -5.230000   -1.150000
C       1.161000   -2.154000   -1.896000
C       2.552000   -2.069000   -2.035000
C       3.306000   -3.226000   -1.890000
C       2.666000   -4.464000   -1.599000
C       1.285000   -4.545000   -1.461000
C       0.484000   -3.392000   -1.611000
H       3.032000   -1.110000   -2.240000
H       4.392000   -3.185000   -1.990000
H       0.814000   -5.506000   -1.241000
S       0.028000   -0.835000   -2.042000
O       0.187000    0.205000   -0.946000
O       0.063000   -0.140000   -3.360000
H       3.272000   -5.366000   -1.481000
H      -4.076000   -4.564000   -1.258000
H      -1.250000    1.992000    2.660000
116
Cr_dhbpy_CO2H_DBTD_S_threehalves_C_m2    E(UB3LYP) -3978.701795
Cr      0.027000    0.261000    1.086000
O       1.503000    1.525000    1.057000
N      -1.342000   -1.184000    1.357000
N       1.289000   -1.281000    1.254000
C      -2.631000    1.396000    0.506000
C      -3.302000    2.434000   -0.229000
C      -4.621000    2.231000   -0.626000
H      -5.124000    3.017000   -1.186000
C      -5.333000    1.042000   -0.370000
C      -4.654000    0.039000    0.307000
H      -5.141000   -0.918000    0.458000
C      -3.320000    0.171000    0.752000
C      -2.697000   -1.013000    1.403000
C      -3.500000   -1.990000    1.991000
H      -4.572000   -1.831000    2.085000
C      -2.931000   -3.199000    2.451000
H      -3.568000   -3.972000    2.889000
C      -1.571000   -3.395000    2.335000
H      -1.115000   -4.327000    2.667000
C      -0.763000   -2.367000    1.803000
C       0.667000   -2.426000    1.724000
C       1.443000   -3.540000    2.116000
H       0.954000   -4.447000    2.470000
C       2.818000   -3.468000    2.040000
H       3.434000   -4.316000    2.349000
C       3.429000   -2.290000    1.557000
H       4.514000   -2.220000    1.519000
C       2.644000   -1.212000    1.141000
C       3.296000   -0.004000    0.574000
C       4.564000   -0.159000   -0.018000
H       4.941000   -1.172000   -0.144000
C       5.328000    0.907000   -0.485000
C       4.796000    2.196000   -0.299000
H       5.386000    3.051000   -0.616000
C       3.537000    2.430000    0.256000
C       2.720000    1.309000    0.640000
C      -2.544000    3.708000   -0.645000
C      -1.428000    3.294000   -1.629000
H      -0.767000    2.538000   -1.191000
H      -0.825000    4.169000   -1.922000
H      -1.872000    2.865000   -2.543000
C      -3.453000    4.716000   -1.371000
H      -3.876000    4.304000   -2.300000
H      -2.863000    5.605000   -1.644000
H      -4.288000    5.052000   -0.735000
C      -1.948000    4.439000    0.578000
H      -2.749000    4.730000    1.278000
H      -1.432000    5.358000    0.254000
H      -1.234000    3.802000    1.108000
C      -6.769000    0.880000   -0.891000
C      -7.384000   -0.467000   -0.481000
H      -6.821000   -1.317000   -0.896000
H      -8.416000   -0.537000   -0.857000
H      -7.416000   -0.583000    0.614000
C      -6.763000    0.958000   -2.433000
H      -6.364000    1.920000   -2.788000
H      -7.785000    0.848000   -2.834000
H      -6.139000    0.156000   -2.860000
C      -7.657000    2.008000   -0.327000
H      -7.686000    1.968000    0.774000
H      -8.690000    1.913000   -0.701000
H      -7.287000    3.002000   -0.618000
C       6.674000    0.643000   -1.179000
C       7.608000   -0.140000   -0.233000
H       7.803000    0.435000    0.687000
H       8.576000   -0.345000   -0.720000
H       7.170000   -1.106000    0.061000
C       6.433000   -0.191000   -2.455000
H       5.957000   -1.154000   -2.221000
H       7.383000   -0.401000   -2.974000
H       5.772000    0.348000   -3.154000
C       7.384000    1.946000   -1.582000
H       6.782000    2.536000   -2.290000
H       8.343000    1.714000   -2.071000
H       7.599000    2.579000   -0.707000
C       3.014000    3.866000    0.457000
C       1.748000    4.092000   -0.392000
H       1.964000    3.936000   -1.462000
H       1.378000    5.124000   -0.269000
H       0.957000    3.398000   -0.094000
C       2.678000    4.095000    1.948000
H       1.919000    3.380000    2.286000
H       2.295000    5.118000    2.101000
H       3.579000    3.976000    2.572000
C       4.051000    4.926000    0.048000
H       4.985000    4.837000    0.626000
H       3.638000    5.930000    0.234000
H       4.306000    4.866000   -1.021000
O      -1.406000    1.613000    0.947000
C      -0.025000    0.552000    3.146000
O      -0.841000    1.597000    3.503000
O       0.568000   -0.028000    4.042000
C      -3.160000   -4.031000   -1.011000
C      -3.621000   -2.753000   -1.430000
C      -2.707000   -1.754000   -1.746000
C      -1.345000   -2.036000   -1.627000
C      -0.848000   -3.325000   -1.235000
C      -1.805000   -4.314000   -0.920000
H      -4.692000   -2.552000   -1.497000
H      -3.045000   -0.764000   -2.056000
H      -1.473000   -5.305000   -0.600000
C       1.189000   -2.185000   -1.748000
C       2.560000   -2.058000   -1.976000
C       3.379000   -3.158000   -1.733000
C       2.811000   -4.378000   -1.280000
C       1.445000   -4.504000   -1.072000
C       0.584000   -3.410000   -1.305000
H       2.982000   -1.111000   -2.315000
H       4.456000   -3.081000   -1.891000
H       1.030000   -5.453000   -0.723000
S      -0.026000   -0.955000   -2.035000
O       0.100000    0.236000   -1.102000
O      -0.070000   -0.466000   -3.442000
H       3.465000   -5.232000   -1.085000
H      -3.889000   -4.804000   -0.752000
H      -1.237000    1.876000    2.642000
154
Cr_dhbpy_CO2H_28MesDBTD_S_onehalf_C_m2    E(UB3LYP) -4676.308302
Cr     -1.005000   -1.492000    1.332000
O      -2.577000   -2.634000    1.053000
N       0.386000   -0.184000    1.972000
N      -2.206000    0.082000    1.623000
C       1.682000   -2.691000    0.910000
C       2.420000   -3.699000    0.198000
C       3.801000   -3.565000    0.082000
H       4.357000   -4.337000   -0.448000
C       4.521000   -2.473000    0.604000
C       3.783000   -1.485000    1.239000
H       4.298000   -0.598000    1.594000
C       2.383000   -1.558000    1.422000
C       1.723000   -0.441000    2.150000
C       2.477000    0.376000    2.995000
H       3.518000    0.138000    3.193000
C       1.903000    1.516000    3.603000
H       2.508000    2.156000    4.248000
C       0.573000    1.802000    3.373000
H       0.107000    2.673000    3.832000
C      -0.197000    0.933000    2.571000
C      -1.606000    1.092000    2.350000
C      -2.378000    2.177000    2.823000
H      -1.910000    2.971000    3.404000
C      -3.731000    2.214000    2.552000
H      -4.347000    3.035000    2.926000
C      -4.316000    1.185000    1.785000
H      -5.385000    1.198000    1.579000
C      -3.527000    0.135000    1.304000
C      -4.127000   -0.907000    0.437000
C      -5.224000   -0.546000   -0.366000
H      -5.520000    0.504000   -0.382000
C      -5.918000   -1.456000   -1.160000
C      -5.500000   -2.797000   -1.095000
H      -6.040000   -3.536000   -1.680000
C      -4.410000   -3.227000   -0.335000
C      -3.651000   -2.261000    0.410000
C       1.683000   -4.885000   -0.454000
C       0.761000   -4.341000   -1.567000
H       0.100000   -3.550000   -1.196000
H       0.140000   -5.151000   -1.983000
H       1.369000   -3.934000   -2.391000
C       2.656000   -5.883000   -1.108000
H       3.259000   -5.417000   -1.902000
H       2.081000   -6.702000   -1.568000
H       3.345000   -6.330000   -0.373000
C       0.862000   -5.677000    0.588000
H       1.519000   -6.045000    1.395000
H       0.392000   -6.553000    0.111000
H       0.078000   -5.057000    1.031000
C       6.052000   -2.424000    0.465000
C       6.656000   -1.196000    1.164000
H       6.292000   -0.258000    0.723000
H       7.752000   -1.208000    1.057000
H       6.425000   -1.186000    2.240000
C       6.458000   -2.373000   -1.023000
H       6.016000   -3.203000   -1.595000
H       7.554000   -2.437000   -1.127000
H       6.135000   -1.427000   -1.481000
C       6.656000   -3.691000    1.110000
H       6.379000   -3.756000    2.174000
H       7.756000   -3.674000    1.041000
H       6.304000   -4.609000    0.614000
C      -7.062000   -0.973000   -2.066000
C      -8.154000   -0.293000   -1.214000
H      -8.574000   -1.000000   -0.481000
H      -8.978000    0.070000   -1.851000
H      -7.756000    0.570000   -0.659000
C      -6.506000    0.046000   -3.085000
H      -6.064000    0.919000   -2.582000
H      -7.306000    0.410000   -3.751000
H      -5.723000   -0.415000   -3.708000
C      -7.711000   -2.127000   -2.845000
H      -6.987000   -2.633000   -3.502000
H      -8.524000   -1.740000   -3.479000
H      -8.144000   -2.882000   -2.170000
C      -3.992000   -4.709000   -0.312000
C      -2.581000   -4.855000   -0.915000
H      -2.570000   -4.509000   -1.962000
H      -2.261000   -5.911000   -0.904000
H      -1.857000   -4.260000   -0.352000
C      -3.991000   -5.233000    1.141000
H      -3.301000   -4.647000    1.761000
H      -3.680000   -6.291000    1.166000
H      -5.001000   -5.168000    1.578000
C      -4.949000   -5.598000   -1.124000
H      -5.982000   -5.551000   -0.745000
H      -4.617000   -6.646000   -1.058000
H      -4.965000   -5.324000   -2.191000
O       0.388000   -2.867000    1.099000
C      -1.136000   -2.085000    3.322000
O      -0.424000   -3.230000    3.574000
O      -1.758000   -1.593000    4.248000
C       3.633000    1.021000   -1.669000
C       3.336000   -0.345000   -1.975000
C       2.031000   -0.791000   -2.078000
C       0.988000    0.125000   -1.883000
C       1.239000    1.498000   -1.553000
C       2.578000    1.916000   -1.467000
H       4.150000   -1.058000   -2.082000
H       1.816000   -1.841000   -2.274000
H       2.797000    2.959000   -1.229000
C      -1.145000    1.401000   -1.449000
C      -2.435000    1.894000   -1.208000
C      -2.581000    3.219000   -0.829000
C      -1.447000    4.079000   -0.689000
C      -0.169000    3.567000   -0.931000
C       0.021000    2.228000   -1.307000
H      -3.301000    1.239000   -1.297000
H      -3.575000    3.606000   -0.602000
H       0.699000    4.221000   -0.820000
S      -0.715000   -0.234000   -1.873000
O      -1.070000   -1.264000   -0.816000
O      -1.274000   -0.692000   -3.176000
C       5.049000    1.453000   -1.518000
C       5.982000    1.237000   -2.566000
C       5.496000    2.057000   -0.315000
C       7.321000    1.602000   -2.385000
C       6.847000    2.406000   -0.181000
C       7.782000    2.180000   -1.195000
H       8.027000    1.437000   -3.205000
H       7.181000    2.855000    0.760000
C      -1.628000    5.493000   -0.258000
C      -2.392000    6.390000   -1.048000
C      -1.042000    5.958000    0.944000
C      -2.562000    7.711000   -0.620000
C      -1.245000    7.290000    1.338000
C      -2.002000    8.184000    0.576000
H      -3.142000    8.397000   -1.245000
H      -0.797000    7.634000    2.275000
C       4.572000    2.314000    0.851000
H       4.058000    3.286000    0.761000
H       3.787000    1.552000    0.932000
H       5.136000    2.333000    1.795000
C       9.239000    2.518000   -1.009000
H       9.380000    3.295000   -0.243000
H       9.813000    1.631000   -0.684000
H       9.696000    2.870000   -1.947000
C       5.567000    0.647000   -3.893000
H       5.516000   -0.453000   -3.857000
H       4.571000    0.997000   -4.199000
H       6.290000    0.915000   -4.678000
C      -0.206000    5.058000    1.823000
H      -0.548000    4.017000    1.779000
H       0.852000    5.053000    1.511000
H      -0.233000    5.397000    2.869000
C      -2.995000    5.958000   -2.363000
H      -2.283000    5.362000   -2.954000
H      -3.886000    5.326000   -2.222000
H      -3.298000    6.832000   -2.959000
C      -2.225000    9.608000    1.020000
H      -1.594000    9.864000    1.884000
H      -2.002000   10.321000    0.210000
H      -3.276000    9.775000    1.312000
H       0.024000   -3.411000    2.714000
154
Cr_dhbpy_CO2H_28MesDBTD_S_threehalves_C_m2    E(UB3LYP) -4676.308288
Cr     -1.003000   -1.494000    1.327000
O      -2.576000   -2.634000    1.049000
N       0.389000   -0.188000    1.970000
N      -2.203000    0.081000    1.620000
C       1.683000   -2.694000    0.903000
C       2.420000   -3.701000    0.189000
C       3.801000   -3.567000    0.072000
H       4.356000   -4.338000   -0.459000
C       4.522000   -2.477000    0.598000
C       3.785000   -1.491000    1.237000
H       4.300000   -0.605000    1.593000
C       2.384000   -1.563000    1.418000
C       1.725000   -0.447000    2.148000
C       2.479000    0.368000    2.995000
H       3.520000    0.127000    3.194000
C       1.907000    1.508000    3.604000
H       2.512000    2.146000    4.251000
C       0.577000    1.796000    3.374000
H       0.112000    2.668000    3.832000
C      -0.194000    0.928000    2.570000
C      -1.602000    1.088000    2.350000
C      -2.375000    2.171000    2.829000
H      -1.906000    2.962000    3.413000
C      -3.728000    2.209000    2.559000
H      -4.343000    3.028000    2.937000
C      -4.313000    1.183000    1.787000
H      -5.382000    1.197000    1.583000
C      -3.525000    0.134000    1.303000
C      -4.126000   -0.907000    0.437000
C      -5.225000   -0.546000   -0.363000
H      -5.521000    0.504000   -0.378000
C      -5.921000   -1.456000   -1.156000
C      -5.503000   -2.797000   -1.092000
H      -6.045000   -3.535000   -1.676000
C      -4.411000   -3.227000   -0.335000
C      -3.650000   -2.261000    0.408000
C       1.683000   -4.885000   -0.466000
C       0.759000   -4.339000   -1.577000
H       0.099000   -3.549000   -1.203000
H       0.138000   -5.148000   -1.994000
H       1.367000   -3.930000   -2.401000
C       2.655000   -5.882000   -1.122000
H       3.257000   -5.414000   -1.916000
H       2.080000   -6.699000   -1.584000
H       3.344000   -6.330000   -0.389000
C       0.863000   -5.680000    0.575000
H       1.520000   -6.049000    1.381000
H       0.391000   -6.554000    0.097000
H       0.078000   -5.060000    1.020000
C       6.053000   -2.429000    0.460000
C       6.657000   -1.201000    1.159000
H       6.294000   -0.263000    0.719000
H       7.754000   -1.213000    1.051000
H       6.426000   -1.191000    2.235000
C       6.460000   -2.377000   -1.028000
H       6.017000   -3.206000   -1.601000
H       7.556000   -2.442000   -1.132000
H       6.138000   -1.431000   -1.486000
C       6.656000   -3.696000    1.104000
H       6.379000   -3.761000    2.168000
H       7.756000   -3.679000    1.035000
H       6.304000   -4.613000    0.608000
C      -7.068000   -0.972000   -2.058000
C      -8.158000   -0.293000   -1.202000
H      -8.575000   -1.001000   -0.469000
H      -8.983000    0.070000   -1.837000
H      -7.758000    0.570000   -0.648000
C      -6.516000    0.047000   -3.078000
H      -6.072000    0.920000   -2.576000
H      -7.318000    0.412000   -3.742000
H      -5.735000   -0.413000   -3.705000
C      -7.719000   -2.126000   -2.836000
H      -6.997000   -2.632000   -3.496000
H      -8.534000   -1.739000   -3.467000
H      -8.150000   -2.881000   -2.160000
C      -3.993000   -4.709000   -0.314000
C      -2.584000   -4.855000   -0.920000
H      -2.575000   -4.510000   -1.967000
H      -2.263000   -5.910000   -0.909000
H      -1.858000   -4.259000   -0.359000
C      -3.989000   -5.234000    1.139000
H      -3.297000   -4.648000    1.758000
H      -3.678000   -6.292000    1.163000
H      -4.998000   -5.168000    1.579000
C      -4.952000   -5.598000   -1.124000
H      -5.984000   -5.551000   -0.742000
H      -4.619000   -6.646000   -1.059000
H      -4.970000   -5.323000   -2.190000
O       0.389000   -2.870000    1.092000
C      -1.134000   -2.089000    3.316000
O      -0.423000   -3.235000    3.565000
O      -1.755000   -1.598000    4.243000
C       3.635000    1.025000   -1.656000
C       3.340000   -0.340000   -1.965000
C       2.035000   -0.789000   -2.064000
C       0.992000    0.124000   -1.862000
C       1.241000    1.498000   -1.534000
C       2.579000    1.918000   -1.451000
H       4.155000   -1.052000   -2.075000
H       1.822000   -1.839000   -2.263000
H       2.797000    2.962000   -1.213000
C      -1.144000    1.399000   -1.435000
C      -2.435000    1.893000   -1.205000
C      -2.583000    3.219000   -0.830000
C      -1.450000    4.079000   -0.686000
C      -0.171000    3.567000   -0.921000
C       0.021000    2.227000   -1.292000
H      -3.301000    1.238000   -1.297000
H      -3.579000    3.606000   -0.609000
H       0.697000    4.222000   -0.809000
S      -0.712000   -0.234000   -1.869000
O      -1.078000   -1.271000   -0.824000
O      -1.258000   -0.678000   -3.182000
C       5.051000    1.459000   -1.508000
C       5.982000    1.246000   -2.559000
C       5.501000    2.061000   -0.306000
C       7.321000    1.613000   -2.382000
C       6.852000    2.411000   -0.174000
C       7.784000    2.189000   -1.192000
H       8.024000    1.451000   -3.204000
H       7.188000    2.858000    0.767000
C      -1.633000    5.495000   -0.259000
C      -2.393000    6.390000   -1.055000
C      -1.052000    5.963000    0.943000
C      -2.564000    7.712000   -0.631000
C      -1.256000    7.296000    1.333000
C      -2.010000    8.188000    0.565000
H      -3.142000    8.397000   -1.260000
H      -0.812000    7.643000    2.271000
C       4.579000    2.315000    0.863000
H       4.065000    3.286000    0.777000
H       3.796000    1.552000    0.945000
H       5.146000    2.331000    1.806000
C       9.242000    2.529000   -1.010000
H       9.386000    3.280000   -0.219000
H       9.825000    1.636000   -0.726000
H       9.685000    2.918000   -1.941000
C       5.564000    0.660000   -3.887000
H       5.513000   -0.441000   -3.854000
H       4.566000    1.010000   -4.190000
H       6.284000    0.930000   -4.673000
C      -0.220000    5.065000    1.828000
H      -0.563000    4.024000    1.786000
H       0.840000    5.058000    1.520000
H      -0.251000    5.407000    2.873000
C      -2.991000    5.955000   -2.372000
H      -2.276000    5.358000   -2.958000
H      -3.882000    5.323000   -2.233000
H      -3.292000    6.827000   -2.971000
C      -2.236000    9.612000    1.007000
H      -1.587000    9.880000    1.854000
H      -2.042000   10.322000    0.188000
H      -3.281000    9.770000    1.324000
H       0.024000   -3.415000    2.704000
136
Cr_dhbpy_CO2H_28PhDBTD_S_onehalf_C_m2    E(UB3LYP) -4440.556335
Cr     -0.710000   -0.868000    1.130000
O      -2.271000   -2.052000    1.154000
N       0.717000    0.524000    1.412000
N      -1.906000    0.722000    1.264000
C       1.940000   -2.152000    0.757000
C       2.623000   -3.298000    0.221000
C       4.007000   -3.256000    0.092000
H       4.525000   -4.134000   -0.288000
C       4.775000   -2.120000    0.416000
C       4.083000   -0.993000    0.833000
H       4.645000   -0.079000    0.994000
C       2.682000   -0.961000    1.024000
C       2.071000    0.310000    1.501000
C       2.887000    1.313000    2.032000
H       3.952000    1.142000    2.157000
C       2.354000    2.561000    2.419000
H       3.011000    3.339000    2.812000
C       0.995000    2.775000    2.302000
H       0.554000    3.726000    2.598000
C       0.171000    1.739000    1.821000
C      -1.257000    1.846000    1.736000
C      -1.998000    2.992000    2.095000
H      -1.487000    3.886000    2.450000
C      -3.374000    2.971000    1.986000
H      -3.964000    3.844000    2.277000
C      -4.012000    1.824000    1.471000
H      -5.097000    1.797000    1.382000
C      -3.255000    0.717000    1.079000
C      -3.916000   -0.453000    0.451000
C      -5.101000   -0.231000   -0.273000
H      -5.416000    0.802000   -0.429000
C      -5.864000   -1.262000   -0.820000
C      -5.414000   -2.573000   -0.582000
H      -6.004000   -3.400000   -0.969000
C      -4.235000   -2.869000    0.107000
C      -3.417000   -1.791000    0.589000
C       1.822000   -4.532000   -0.237000
C       0.879000   -4.103000   -1.384000
H       0.240000   -3.262000   -1.090000
H       0.236000   -4.945000   -1.689000
H       1.473000   -3.799000   -2.262000
C       2.735000   -5.643000   -0.784000
H       3.331000   -5.305000   -1.646000
H       2.115000   -6.489000   -1.122000
H       3.428000   -6.025000   -0.018000
C       1.017000   -5.146000    0.929000
H       1.694000   -5.434000    1.751000
H       0.492000   -6.054000    0.590000
H       0.276000   -4.441000    1.316000
C       6.306000   -2.172000    0.287000
C       6.971000   -0.876000    0.774000
H       6.655000   -0.005000    0.185000
H       8.065000   -0.960000    0.683000
H       6.737000   -0.677000    1.832000
C       6.703000   -2.400000   -1.187000
H       6.255000   -3.322000   -1.588000
H       7.798000   -2.484000   -1.287000
H       6.371000   -1.559000   -1.812000
C       6.848000   -3.338000    1.141000
H       6.579000   -3.204000    2.201000
H       7.948000   -3.389000    1.071000
H       6.447000   -4.308000    0.811000
C      -7.119000   -0.938000   -1.647000
C      -8.114000   -0.127000   -0.791000
H      -8.424000   -0.702000    0.097000
H      -9.018000    0.120000   -1.372000
H      -7.672000    0.818000   -0.442000
C      -6.716000   -0.104000   -2.882000
H      -6.230000    0.840000   -2.590000
H      -7.601000    0.147000   -3.491000
H      -6.010000   -0.663000   -3.516000
C      -7.833000   -2.208000   -2.137000
H      -7.184000   -2.817000   -2.785000
H      -8.725000   -1.933000   -2.722000
H      -8.165000   -2.839000   -1.298000
C      -3.790000   -4.327000    0.332000
C      -2.454000   -4.579000   -0.394000
H      -2.565000   -4.416000   -1.479000
H      -2.120000   -5.620000   -0.242000
H      -1.678000   -3.904000   -0.021000
C      -3.613000   -4.596000    1.843000
H      -2.863000   -3.920000    2.271000
H      -3.290000   -5.637000    2.010000
H      -4.567000   -4.449000    2.378000
C      -4.818000   -5.339000   -0.202000
H      -5.801000   -5.226000    0.282000
H      -4.462000   -6.361000    0.002000
H      -4.960000   -5.250000   -1.290000
O       0.652000   -2.265000    1.010000
C      -0.684000   -1.128000    3.192000
O       0.012000   -2.252000    3.564000
O      -1.211000   -0.477000    4.078000
C       3.810000    1.239000   -1.728000
C       3.536000   -0.060000   -2.256000
C       2.236000   -0.511000   -2.412000
C       1.182000    0.353000   -2.088000
C       1.415000    1.679000   -1.603000
C       2.737000    2.085000   -1.411000
H       4.362000   -0.737000   -2.473000
H       2.034000   -1.524000   -2.764000
H       2.935000    3.088000   -1.029000
C      -0.968000    1.630000   -1.742000
C      -2.265000    2.155000   -1.650000
C      -2.426000    3.457000   -1.212000
C      -1.304000    4.256000   -0.819000
C      -0.016000    3.711000   -0.936000
C       0.182000    2.410000   -1.402000
H      -3.133000    1.535000   -1.886000
H      -3.435000    3.850000   -1.092000
H       0.854000    4.310000   -0.664000
S      -0.524000   -0.007000   -2.133000
O      -0.926000   -0.990000   -1.045000
O      -1.024000   -0.501000   -3.443000
C       5.199000    1.678000   -1.495000
C       6.256000    1.247000   -2.324000
C       5.520000    2.530000   -0.416000
C       7.571000    1.649000   -2.087000
H       6.039000    0.602000   -3.178000
C       6.835000    2.932000   -0.180000
H       4.729000    2.850000    0.264000
C       7.871000    2.494000   -1.013000
H       8.369000    1.302000   -2.749000
H       7.055000    3.582000    0.671000
H       8.902000    2.804000   -0.824000
C      -1.504000    5.604000   -0.254000
C      -2.648000    6.373000   -0.560000
C      -0.568000    6.168000    0.644000
C      -2.844000    7.638000   -0.004000
H      -3.386000    5.983000   -1.263000
C      -0.763000    7.433000    1.198000
H       0.312000    5.592000    0.935000
C      -1.904000    8.180000    0.879000
H      -3.738000    8.210000   -0.269000
H      -0.023000    7.834000    1.895000
H      -2.059000    9.169000    1.317000
H       0.383000   -2.579000    2.711000
136
Cr_dhbpy_CO2H_28PhDBTD_S_threehalves_C_m2    E(UB3LYP) -4440.556014
Cr     -0.060000   -1.193000    1.128000
O      -1.534000   -2.463000    1.137000
N       1.304000    0.263000    1.401000
N      -1.331000    0.340000    1.339000
C       2.601000   -2.290000    0.492000
C       3.270000   -3.304000   -0.277000
C       4.582000   -3.082000   -0.687000
H       5.081000   -3.849000   -1.276000
C       5.292000   -1.898000   -0.404000
C       4.617000   -0.920000    0.310000
H       5.104000    0.033000    0.484000
C       3.286000   -1.068000    0.760000
C       2.661000    0.103000    1.428000
C       3.461000    1.086000    2.013000
H       4.536000    0.939000    2.092000
C       2.890000    2.288000    2.481000
H       3.526000    3.068000    2.902000
C       1.526000    2.471000    2.384000
H       1.067000    3.399000    2.723000
C       0.722000    1.435000    1.863000
C      -0.712000    1.484000    1.809000
C      -1.488000    2.591000    2.215000
H      -1.001000    3.499000    2.569000
C      -2.863000    2.512000    2.154000
H      -3.480000    3.356000    2.469000
C      -3.472000    1.336000    1.668000
H      -4.557000    1.263000    1.635000
C      -2.686000    0.264000    1.236000
C      -3.332000   -0.940000    0.659000
C      -4.601000   -0.784000    0.070000
H      -4.987000    0.228000   -0.038000
C      -5.355000   -1.847000   -0.419000
C      -4.812000   -3.134000   -0.257000
H      -5.393000   -3.988000   -0.594000
C      -3.554000   -3.369000    0.301000
C      -2.748000   -2.250000    0.710000
C       2.516000   -4.575000   -0.714000
C       1.381000   -4.150000   -1.671000
H       0.716000   -3.415000   -1.205000
H       0.786000   -5.026000   -1.979000
H       1.806000   -3.691000   -2.579000
C       3.424000   -5.557000   -1.476000
H       3.828000   -5.119000   -2.402000
H       2.838000   -6.445000   -1.761000
H       4.272000   -5.899000   -0.861000
C       1.947000   -5.339000    0.501000
H       2.762000   -5.639000    1.182000
H       1.434000   -6.255000    0.165000
H       1.236000   -4.721000    1.057000
C       6.716000   -1.705000   -0.944000
C       7.338000   -0.378000   -0.477000
H       6.769000    0.492000   -0.839000
H       8.364000   -0.289000   -0.866000
H       7.387000   -0.318000    0.621000
C       6.676000   -1.702000   -2.487000
H       6.270000   -2.645000   -2.882000
H       7.688000   -1.569000   -2.905000
H       6.041000   -0.880000   -2.857000
C       7.620000   -2.857000   -0.459000
H       7.672000   -2.875000    0.642000
H       8.645000   -2.737000   -0.848000
H       7.248000   -3.836000   -0.795000
C      -6.698000   -1.579000   -1.118000
C      -7.641000   -0.810000   -0.168000
H      -7.838000   -1.396000    0.744000
H      -8.606000   -0.604000   -0.659000
H      -7.208000    0.154000    0.139000
C      -6.451000   -0.728000   -2.382000
H      -5.981000    0.235000   -2.132000
H      -7.398000   -0.516000   -2.905000
H      -5.783000   -1.255000   -3.082000
C      -7.400000   -2.879000   -1.541000
H      -6.792000   -3.457000   -2.255000
H      -8.358000   -2.645000   -2.032000
H      -7.616000   -3.525000   -0.676000
C      -3.019000   -4.804000    0.473000
C      -1.746000   -4.997000   -0.375000
H      -1.961000   -4.826000   -1.443000
H      -1.361000   -6.025000   -0.269000
H      -0.965000   -4.296000   -0.064000
C      -2.688000   -5.063000    1.960000
H      -1.936000   -4.350000    2.318000
H      -2.297000   -6.086000    2.091000
H      -3.594000   -4.966000    2.582000
C      -4.043000   -5.864000    0.034000
H      -4.980000   -5.799000    0.610000
H      -3.620000   -6.868000    0.198000
H      -4.293000   -5.782000   -1.035000
O       1.383000   -2.526000    0.944000
C       0.040000   -1.498000    3.183000
O       0.862000   -2.545000    3.513000
O      -0.533000   -0.923000    4.093000
C       3.108000    2.992000   -0.940000
C       3.519000    1.712000   -1.433000
C       2.593000    0.743000   -1.782000
C       1.233000    1.038000   -1.655000
C       0.774000    2.323000   -1.218000
C       1.738000    3.274000   -0.857000
H       4.578000    1.466000   -1.486000
H       2.922000   -0.244000   -2.111000
H       1.406000    4.256000   -0.516000
C      -1.288000    1.227000   -1.722000
C      -2.671000    1.136000   -1.900000
C      -3.459000    2.232000   -1.581000
C      -2.882000    3.441000   -1.078000
C      -1.490000    3.516000   -0.938000
C      -0.664000    2.432000   -1.256000
H      -3.129000    0.209000   -2.250000
H      -4.542000    2.149000   -1.675000
H      -1.030000    4.441000   -0.583000
S      -0.107000   -0.023000   -2.022000
O      -0.224000   -1.188000   -1.053000
O      -0.105000   -0.550000   -3.415000
C       4.116000    3.982000   -0.510000
C       5.436000    3.954000   -1.012000
C       3.807000    4.983000    0.438000
C       6.394000    4.880000   -0.592000
H       5.713000    3.210000   -1.760000
C       4.762000    5.911000    0.853000
H       2.811000    5.012000    0.880000
C       6.066000    5.866000    0.343000
H       7.405000    4.832000   -1.005000
H       4.490000    6.667000    1.594000
H       6.815000    6.588000    0.674000
C      -3.742000    4.578000   -0.694000
C      -5.015000    4.769000   -1.276000
C      -3.334000    5.511000    0.286000
C      -5.833000    5.837000   -0.903000
H      -5.360000    4.082000   -2.051000
C      -4.149000    6.580000    0.656000
H      -2.375000    5.375000    0.788000
C      -5.408000    6.752000    0.065000
H      -6.810000    5.958000   -1.379000
H      -3.805000    7.279000    1.423000
H      -6.049000    7.587000    0.359000
H       1.242000   -2.817000    2.642000
124
Cr_dhbpy_CO2H_TPTD_S_onehalf_C_m2    E(UB3LYP) -4208.441453
Cr      0.152000   -0.705000    1.127000
O      -1.247000   -2.054000    1.170000
N       1.418000    0.822000    1.410000
N      -1.198000    0.759000    1.288000
C       2.880000   -1.642000    0.517000
C       3.611000   -2.613000   -0.249000
C       4.886000   -2.284000   -0.707000
H       5.433000   -3.019000   -1.295000
C       5.496000   -1.035000   -0.479000
C       4.767000   -0.106000    0.250000
H       5.172000    0.891000    0.401000
C       3.477000   -0.369000    0.758000
C       2.784000    0.736000    1.465000
C       3.518000    1.730000    2.110000
H       4.598000    1.626000    2.208000
C       2.876000    2.884000    2.614000
H       3.458000    3.669000    3.101000
C       1.509000    3.010000    2.461000
H       0.991000    3.903000    2.811000
C       0.774000    1.960000    1.876000
C      -0.655000    1.945000    1.751000
C      -1.488000    3.037000    2.064000
H      -1.053000    3.981000    2.389000
C      -2.855000    2.899000    1.933000
H      -3.520000    3.732000    2.170000
C      -3.389000    1.680000    1.474000
H      -4.467000    1.564000    1.398000
C      -2.545000    0.617000    1.130000
C      -3.126000   -0.652000    0.626000
C      -4.416000   -0.602000    0.052000
H      -4.853000    0.378000   -0.113000
C      -5.118000   -1.732000   -0.347000
C      -4.494000   -2.978000   -0.127000
H      -5.038000   -3.879000   -0.408000
C      -3.218000   -3.112000    0.410000
C      -2.471000   -1.923000    0.747000
C       2.966000   -3.960000   -0.624000
C       1.773000   -3.675000   -1.560000
H       1.058000   -2.985000   -1.098000
H       1.252000   -4.611000   -1.821000
H       2.127000   -3.210000   -2.496000
C       3.940000   -4.884000   -1.377000
H       4.278000   -4.447000   -2.329000
H       3.431000   -5.832000   -1.612000
H       4.832000   -5.123000   -0.775000
C       2.496000   -4.726000    0.631000
H       3.350000   -4.934000    1.298000
H       2.052000   -5.693000    0.340000
H       1.750000   -4.150000    1.187000
C       6.881000   -0.737000   -1.074000
C       7.379000    0.668000   -0.704000
H       6.709000    1.453000   -1.090000
H       8.376000    0.838000   -1.139000
H       7.460000    0.797000    0.386000
C       6.806000   -0.832000   -2.614000
H       6.489000   -1.834000   -2.942000
H       7.790000   -0.625000   -3.066000
H       6.084000   -0.102000   -3.013000
C       7.903000   -1.766000   -0.549000
H       7.983000   -1.711000    0.548000
H       8.902000   -1.575000   -0.976000
H       7.617000   -2.795000   -0.815000
C      -6.497000   -1.672000   -1.020000
C      -7.046000   -0.239000   -1.087000
H      -7.155000    0.201000   -0.084000
H      -8.039000   -0.239000   -1.565000
H      -6.392000    0.420000   -1.677000
C      -6.383000   -2.215000   -2.461000
H      -5.681000   -1.605000   -3.050000
H      -7.363000   -2.196000   -2.967000
H      -6.018000   -3.254000   -2.471000
C      -7.505000   -2.534000   -0.231000
H      -7.193000   -3.588000   -0.183000
H      -8.500000   -2.503000   -0.707000
H      -7.608000   -2.166000    0.802000
C      -2.594000   -4.501000    0.645000
C      -1.327000   -4.663000   -0.218000
H      -1.571000   -4.564000   -1.289000
H      -0.879000   -5.659000   -0.065000
H      -0.585000   -3.901000    0.038000
C      -2.225000   -4.665000    2.136000
H      -1.510000   -3.892000    2.444000
H      -1.775000   -5.656000    2.311000
H      -3.125000   -4.586000    2.769000
C      -3.561000   -5.640000    0.280000
H      -4.490000   -5.601000    0.870000
H      -3.076000   -6.608000    0.484000
H      -3.834000   -5.626000   -0.787000
O       1.689000   -1.954000    0.995000
C       0.250000   -0.952000    3.187000
O       1.167000   -1.902000    3.558000
O      -0.388000   -0.409000    4.075000
C       2.344000    3.835000   -0.835000
C       3.089000    2.702000   -1.242000
C       2.479000    1.530000   -1.703000
C       1.085000    1.516000   -1.788000
C       0.338000    2.668000   -1.411000
H       2.882000    4.703000   -0.452000
H       3.079000    0.657000   -1.963000
C      -1.433000    1.253000   -2.112000
C      -2.786000    1.003000   -2.393000
C      -3.698000    2.036000   -2.170000
C      -3.316000    3.293000   -1.631000
C      -1.049000    2.529000   -1.596000
H      -3.122000    0.036000   -2.771000
H      -4.087000    4.043000   -1.451000
S      -0.029000    0.204000   -2.154000
O      -0.039000   -0.840000   -1.043000
O       0.200000   -0.481000   -3.456000
H       4.177000    2.730000   -1.162000
H      -4.752000    1.864000   -2.400000
C      -1.967000    3.552000   -1.323000
C       0.940000    3.833000   -0.911000
C       0.016000    4.903000   -0.509000
C      -1.400000    4.771000   -0.723000
C      -2.242000    5.824000   -0.305000
C      -1.740000    6.962000    0.313000
C      -0.358000    7.085000    0.532000
C       0.496000    6.070000    0.122000
H      -3.318000    5.731000   -0.454000
H      -2.421000    7.755000    0.633000
H       0.044000    7.973000    1.025000
H       1.568000    6.170000    0.304000
H       1.574000   -2.167000    2.698000
124
Cr_dhbpy_CO2H_TPTD_S_threehalves_C_m2    E(UB3LYP) -4208.446643
Cr     -0.092000   -0.738000    1.081000
O      -1.645000   -1.912000    1.116000
N       1.356000    0.637000    1.299000
N      -1.263000    0.879000    1.208000
C       2.497000   -2.037000    0.525000
C       3.108000   -3.139000   -0.166000
C       4.434000   -3.024000   -0.576000
H       4.892000   -3.860000   -1.102000
C       5.209000   -1.865000   -0.374000
C       4.588000   -0.800000    0.263000
H       5.126000    0.136000    0.372000
C       3.252000   -0.843000    0.721000
C       2.701000    0.394000    1.337000
C       3.561000    1.345000    1.885000
H       4.625000    1.132000    1.971000
C       3.066000    2.599000    2.308000
H       3.749000    3.351000    2.708000
C       1.716000    2.861000    2.205000
H       1.315000    3.830000    2.502000
C       0.849000    1.862000    1.716000
C      -0.578000    1.999000    1.648000
C      -1.285000    3.163000    2.016000
H      -0.743000    4.050000    2.341000
C      -2.662000    3.170000    1.940000
H      -3.227000    4.060000    2.227000
C      -3.341000    2.017000    1.489000
H      -4.428000    2.009000    1.451000
C      -2.622000    0.885000    1.100000
C      -3.340000   -0.299000    0.566000
C      -4.598000   -0.084000   -0.041000
H      -4.907000    0.946000   -0.194000
C      -5.415000   -1.117000   -0.482000
C      -4.955000   -2.431000   -0.255000
H      -5.598000   -3.257000   -0.556000
C      -3.720000   -2.723000    0.316000
C      -2.842000   -1.637000    0.678000
C       2.282000   -4.389000   -0.526000
C       1.190000   -3.959000   -1.531000
H       0.572000   -3.149000   -1.129000
H       0.540000   -4.812000   -1.786000
H       1.658000   -3.596000   -2.462000
C       3.135000   -5.476000   -1.203000
H       3.579000   -5.131000   -2.149000
H       2.498000   -6.343000   -1.436000
H       3.951000   -5.827000   -0.551000
C       1.646000   -5.031000    0.726000
H       2.429000   -5.330000    1.443000
H       1.085000   -5.936000    0.442000
H       0.963000   -4.335000    1.223000
C       6.649000   -1.802000   -0.904000
C       7.331000   -0.467000   -0.568000
H       6.807000    0.385000   -1.027000
H       8.364000   -0.468000   -0.951000
H       7.375000   -0.295000    0.518000
C       6.636000   -1.964000   -2.439000
H       6.190000   -2.924000   -2.741000
H       7.661000   -1.927000   -2.845000
H       6.051000   -1.158000   -2.909000
C       7.482000   -2.941000   -0.278000
H       7.515000   -2.841000    0.819000
H       8.517000   -2.919000   -0.656000
H       7.060000   -3.930000   -0.514000
C      -6.755000   -0.883000   -1.194000
C      -7.076000    0.612000   -1.344000
H      -7.151000    1.113000   -0.366000
H      -8.040000    0.739000   -1.860000
H      -6.308000    1.135000   -1.935000
C      -6.703000   -1.507000   -2.605000
H      -5.903000   -1.044000   -3.206000
H      -7.659000   -1.359000   -3.135000
H      -6.507000   -2.589000   -2.562000
C      -7.895000   -1.544000   -0.390000
H      -7.738000   -2.627000   -0.279000
H      -8.865000   -1.395000   -0.893000
H      -7.962000   -1.108000    0.620000
C      -3.281000   -4.180000    0.562000
C      -2.020000   -4.499000   -0.265000
H      -2.217000   -4.364000   -1.342000
H      -1.709000   -5.546000   -0.108000
H      -1.194000   -3.841000    0.021000
C      -2.975000   -4.385000    2.063000
H      -2.176000   -3.708000    2.390000
H      -2.656000   -5.425000    2.248000
H      -3.873000   -4.194000    2.672000
C      -4.372000   -5.190000    0.169000
H      -5.305000   -5.034000    0.734000
H      -4.018000   -6.211000    0.384000
H      -4.611000   -5.143000   -0.905000
O       1.264000   -2.170000    0.978000
C      -0.030000   -0.962000    3.148000
O       0.732000   -2.037000    3.530000
O      -0.575000   -0.319000    4.029000
C       3.214000    3.391000   -1.016000
C       3.665000    2.119000   -1.449000
C       2.782000    1.091000   -1.799000
C       1.414000    1.350000   -1.701000
C       0.960000    2.639000   -1.303000
H       3.954000    4.144000   -0.745000
H       3.159000    0.116000   -2.110000
C      -1.134000    1.646000   -1.820000
C      -2.515000    1.699000   -2.020000
C      -3.168000    2.904000   -1.738000
C      -2.476000    4.048000   -1.268000
C      -0.435000    2.802000   -1.371000
H      -3.077000    0.829000   -2.363000
H      -3.045000    4.954000   -1.056000
S       0.019000    0.334000   -2.087000
O      -0.172000   -0.811000   -1.111000
O       0.030000   -0.197000   -3.477000
H       4.739000    1.929000   -1.502000
H      -4.250000    2.961000   -1.877000
C      -1.086000    4.011000   -1.076000
C       1.841000    3.673000   -0.941000
C       1.204000    4.921000   -0.499000
C      -0.222000    5.087000   -0.565000
C      -0.782000    6.294000   -0.094000
C       0.006000    7.312000    0.427000
C       1.400000    7.151000    0.491000
C       1.979000    5.974000    0.034000
H      -1.864000    6.422000   -0.125000
H      -0.459000    8.232000    0.790000
H       2.027000    7.943000    0.906000
H       3.061000    5.851000    0.104000
H       1.100000   -2.366000    2.674000
118
Cr_dhbpy_CO2H_DMF_PhOH_S_1_C_m1    E(UB3LYP) -3524.078045
Cr     -0.449000   -0.500000    0.342000
O      -1.925000    0.739000    0.347000
N       0.928000   -1.940000    0.472000
N      -1.709000   -2.032000    0.146000
C       2.214000    0.789000    0.725000
C       2.958000    2.010000    0.891000
C       4.346000    1.962000    0.829000
H       4.907000    2.888000    0.934000
C       5.068000    0.771000    0.610000
C       4.334000   -0.400000    0.523000
H       4.860000   -1.326000    0.324000
C       2.922000   -0.447000    0.631000
C       2.278000   -1.787000    0.664000
C       3.061000   -2.917000    0.922000
H       4.121000   -2.810000    1.134000
C       2.496000   -4.207000    0.933000
H       3.128000   -5.079000    1.116000
C       1.140000   -4.351000    0.726000
H       0.681000   -5.339000    0.737000
C       0.346000   -3.203000    0.521000
C      -1.081000   -3.249000    0.370000
C      -1.841000   -4.436000    0.463000
H      -1.347000   -5.391000    0.638000
C      -3.215000   -4.370000    0.362000
H      -3.824000   -5.270000    0.467000
C      -3.833000   -3.124000    0.126000
H      -4.917000   -3.071000    0.070000
C      -3.065000   -1.964000   -0.022000
C      -3.730000   -0.680000   -0.366000
C      -5.019000   -0.733000   -0.937000
H      -5.431000   -1.710000   -1.185000
C      -5.778000    0.396000   -1.224000
C      -5.199000    1.642000   -0.928000
H      -5.770000    2.541000   -1.136000
C      -3.914000    1.782000   -0.404000
C      -3.138000    0.605000   -0.131000
C       2.228000    3.349000    1.119000
C       1.313000    3.249000    2.359000
H       0.594000    2.429000    2.248000
H       0.756000    4.191000    2.499000
H       1.913000    3.073000    3.268000
C       3.213000    4.506000    1.362000
H       3.865000    4.319000    2.230000
H       2.646000    5.428000    1.564000
H       3.853000    4.697000    0.487000
C       1.384000    3.717000   -0.120000
H       1.989000    3.655000   -1.040000
H       1.001000    4.747000   -0.031000
H       0.521000    3.054000   -0.221000
C       6.598000    0.818000    0.481000
C       7.200000   -0.574000    0.233000
H       6.985000   -1.263000    1.064000
H       8.294000   -0.496000    0.138000
H       6.812000   -1.023000   -0.694000
C       7.205000    1.385000    1.782000
H       6.837000    2.400000    1.994000
H       8.304000    1.435000    1.708000
H       6.949000    0.746000    2.643000
C       6.987000    1.731000   -0.702000
H       6.566000    1.344000   -1.642000
H       8.084000    1.781000   -0.809000
H       6.617000    2.757000   -0.560000
C      -7.174000    0.248000   -1.852000
C      -7.050000   -0.449000   -3.223000
H      -6.419000    0.142000   -3.906000
H      -8.042000   -0.569000   -3.691000
H      -6.600000   -1.449000   -3.130000
C      -8.071000   -0.603000   -0.929000
H      -7.652000   -1.608000   -0.770000
H      -9.076000   -0.724000   -1.366000
H      -8.181000   -0.124000    0.057000
C      -7.860000    1.607000   -2.065000
H      -7.994000    2.149000   -1.116000
H      -8.856000    1.457000   -2.508000
H      -7.285000    2.253000   -2.747000
C      -3.304000    3.179000   -0.181000
C      -2.817000    3.345000    1.276000
H      -3.660000    3.234000    1.978000
H      -2.388000    4.350000    1.420000
H      -2.056000    2.597000    1.525000
C      -2.130000    3.362000   -1.165000
H      -1.395000    2.558000   -1.054000
H      -1.625000    4.327000   -0.995000
H      -2.498000    3.349000   -2.203000
C      -4.316000    4.307000   -0.449000
H      -4.673000    4.309000   -1.491000
H      -3.832000    5.279000   -0.266000
H      -5.193000    4.241000    0.213000
O       0.901000    0.873000    0.645000
C      -0.199000   -0.269000   -1.697000
O      -0.532000   -0.945000   -2.647000
O       0.510000    0.904000   -1.995000
H       0.725000    1.275000   -1.109000
C      -1.778000   -0.443000    3.060000
O      -0.692000   -0.691000    2.516000
H      -2.600000    0.025000    2.491000
N      -2.060000   -0.699000    4.342000
C      -1.080000   -1.314000    5.223000
H      -0.848000   -0.641000    6.064000
H      -1.476000   -2.258000    5.630000
H      -0.167000   -1.516000    4.653000
C      -3.357000   -0.371000    4.905000
H      -3.995000    0.077000    4.132000
H      -3.850000   -1.278000    5.291000
H      -3.248000    0.345000    5.736000
C       5.783000   -1.123000   -3.400000
C       4.954000   -0.011000   -3.544000
C       3.603000   -0.077000   -3.157000
C       3.098000   -1.284000   -2.642000
C       3.939000   -2.389000   -2.499000
C       5.286000   -2.321000   -2.872000
H       6.833000   -1.050000   -3.697000
H       5.335000    0.930000   -3.946000
H       2.051000   -1.356000   -2.350000
H       3.532000   -3.311000   -2.077000
H       5.939000   -3.187000   -2.752000
O       2.847000    1.031000   -3.305000
H       1.948000    0.905000   -2.915000
118
Cr_dhbpy_CO2H_DMF_PhOH_S_1_C_m1_TS    E(UB3LYP) -3524.050605
Cr     -0.520000   -0.565000    0.428000
O      -1.965000    0.648000    0.092000
N       0.846000   -1.932000    0.913000
N      -1.796000   -2.059000    0.766000
C       2.125000    0.765000    0.425000
C       2.851000    2.004000    0.307000
C       4.239000    1.965000    0.293000
H       4.789000    2.898000    0.183000
C       4.978000    0.768000    0.396000
C       4.260000   -0.399000    0.588000
H       4.812000   -1.329000    0.646000
C       2.845000   -0.448000    0.658000
C       2.209000   -1.749000    0.983000
C       3.003000   -2.824000    1.410000
H       4.077000   -2.705000    1.504000
C       2.444000   -4.064000    1.744000
H       3.088000   -4.887000    2.058000
C       1.069000   -4.220000    1.692000
H       0.608000   -5.169000    1.962000
C       0.278000   -3.134000    1.296000
C      -1.172000   -3.185000    1.263000
C      -1.917000   -4.279000    1.725000
H      -1.415000   -5.161000    2.120000
C      -3.301000   -4.206000    1.708000
H      -3.906000   -5.026000    2.100000
C      -3.921000   -3.062000    1.188000
H      -5.006000   -3.002000    1.200000
C      -3.167000   -1.997000    0.674000
C      -3.851000   -0.843000    0.040000
C      -5.201000   -1.000000   -0.347000
H      -5.661000   -1.980000   -0.238000
C      -5.967000    0.022000   -0.892000
C      -5.334000    1.266000   -1.076000
H      -5.909000    2.080000   -1.506000
C      -3.996000    1.495000   -0.763000
C      -3.222000    0.425000   -0.196000
C       2.100000    3.348000    0.199000
C       1.193000    3.538000    1.434000
H       0.471000    2.719000    1.506000
H       0.637000    4.487000    1.361000
H       1.791000    3.564000    2.360000
C       3.071000    4.541000    0.149000
H       3.723000    4.583000    1.035000
H       2.493000    5.477000    0.117000
H       3.711000    4.516000   -0.747000
C       1.241000    3.399000   -1.083000
H       1.829000    3.092000   -1.962000
H       0.875000    4.425000   -1.254000
H       0.369000    2.743000   -1.005000
C       6.511000    0.806000    0.296000
C       7.129000   -0.599000    0.379000
H       6.905000   -1.087000    1.340000
H       8.225000   -0.528000    0.290000
H       6.765000   -1.249000   -0.431000
C       7.078000    1.657000    1.452000
H       6.692000    2.688000    1.423000
H       8.178000    1.709000    1.392000
H       6.807000    1.222000    2.427000
C       6.923000    1.434000   -1.052000
H       6.525000    0.844000   -1.891000
H       8.021000    1.470000   -1.142000
H       6.547000    2.464000   -1.152000
C      -7.431000   -0.237000   -1.288000
C      -7.482000   -1.327000   -2.380000
H      -6.925000   -1.008000   -3.276000
H      -8.524000   -1.530000   -2.678000
H      -7.043000   -2.273000   -2.029000
C      -8.224000   -0.716000   -0.054000
H      -7.807000   -1.646000    0.362000
H      -9.276000   -0.911000   -0.321000
H      -8.208000    0.046000    0.741000
C      -8.114000    1.025000   -1.836000
H      -8.121000    1.840000   -1.095000
H      -9.160000    0.800000   -2.096000
H      -7.618000    1.397000   -2.746000
C      -3.331000    2.847000   -1.094000
C      -2.621000    3.454000    0.136000
H      -3.317000    3.543000    0.987000
H      -2.252000    4.465000   -0.104000
H      -1.768000    2.840000    0.438000
C      -2.308000    2.629000   -2.230000
H      -1.556000    1.879000   -1.963000
H      -1.787000    3.573000   -2.464000
H      -2.822000    2.291000   -3.145000
C      -4.357000    3.887000   -1.581000
H      -4.863000    3.574000   -2.507000
H      -3.839000    4.835000   -1.795000
H      -5.128000    4.091000   -0.821000
O       0.818000    0.811000    0.290000
C      -0.503000   -1.119000   -1.557000
O      -0.823000   -1.858000   -2.385000
C      -1.041000    1.054000    2.870000
O      -0.611000   -0.064000    2.539000
H      -1.672000    1.637000    2.178000
N      -0.787000    1.644000    4.039000
C       0.065000    1.015000    5.035000
H       0.940000    1.654000    5.238000
H      -0.489000    0.872000    5.976000
H       0.401000    0.045000    4.655000
C      -1.307000    2.967000    4.338000
H      -1.918000    3.324000    3.498000
H      -1.929000    2.943000    5.247000
H      -0.478000    3.675000    4.499000
O       0.445000    0.380000   -2.418000
H       0.624000    0.837000   -1.575000
C       5.686000   -1.745000   -3.263000
C       4.811000   -0.709000   -3.588000
C       3.452000   -0.706000   -3.151000
C       3.041000   -1.836000   -2.382000
C       3.926000   -2.864000   -2.062000
C       5.260000   -2.837000   -2.494000
H       6.724000   -1.697000   -3.610000
H       5.152000    0.145000   -4.181000
H       2.017000   -1.870000   -2.011000
H       3.568000   -3.697000   -1.449000
H       5.949000   -3.644000   -2.235000
O       2.657000    0.281000   -3.452000
H       1.433000    0.269000   -2.895000
129
Cr_dhbpy_CO2H_DBTD_PhOH_S_threehalves_C_m2    E(UB3LYP) -4286.008586
24       0.403206000      0.259410000      0.747809000
8        1.806299000      1.600960000      0.873663000
7       -0.923721000     -1.241808000      0.910239000
7        1.686742000     -1.194562000      1.227284000
6       -2.189745000      1.193520000     -0.320880000
6       -2.789185000      2.146983000     -1.209576000
6       -4.017599000      1.841073000     -1.791263000
1       -4.468009000      2.563408000     -2.469134000
6       -4.696378000      0.628387000     -1.568446000
6       -4.078221000     -0.292080000     -0.736669000
1       -4.538683000     -1.263003000     -0.588806000
6       -2.840748000     -0.053414000     -0.103883000
6       -2.276986000     -1.145587000      0.728726000
6       -3.118081000     -2.119661000      1.263147000
1       -4.196118000     -2.002670000      1.191848000
6       -2.579436000     -3.253493000      1.908046000
1       -3.243903000     -4.020931000      2.311806000
6       -1.210352000     -3.383306000      2.016883000
1       -0.772526000     -4.260066000      2.494063000
6       -0.373779000     -2.356948000      1.530596000
6        1.053113000     -2.342802000      1.676579000
6        1.806688000     -3.382934000      2.262100000
1        1.308894000     -4.291605000      2.600467000
6        3.171609000     -3.240447000      2.392820000
1        3.769355000     -4.030568000      2.853078000
6        3.796858000     -2.063165000      1.925827000
1        4.870085000     -1.936047000      2.048707000
6        3.041114000     -1.058666000      1.318735000
6        3.718577000      0.144890000      0.773948000
6        5.068852000      0.022080000      0.393553000
1        5.504322000     -0.975636000      0.398173000
6        5.848668000      1.095952000     -0.026208000
6        5.237732000      2.362838000     -0.014806000
1        5.831475000      3.227190000     -0.298459000
6        3.899563000      2.563701000      0.326828000
6        3.082536000      1.426831000      0.660567000
6       -2.050964000      3.449260000     -1.570768000
6       -0.759167000      3.070103000     -2.327217000
1       -0.139289000      2.383511000     -1.740420000
1       -0.169277000      3.970464000     -2.564699000
1       -1.012721000      2.569034000     -3.276257000
6       -2.884365000      4.353582000     -2.496247000
1       -3.119818000      3.866040000     -3.454624000
1       -2.311038000      5.266118000     -2.723365000
1       -3.832281000      4.662669000     -2.027691000
6       -1.722245000      4.278661000     -0.310081000
1       -2.648715000      4.541329000      0.227966000
1       -1.219434000      5.217747000     -0.595019000
1       -1.069620000      3.723348000      0.370333000
6       -6.020967000      0.342611000     -2.291786000
6       -6.679742000     -0.954228000     -1.795155000
1       -6.053446000     -1.836304000     -1.998367000
1       -7.641393000     -1.106606000     -2.310051000
1       -6.875490000     -0.916364000     -0.712510000
6       -5.747134000      0.203657000     -3.804777000
1       -5.299572000      1.121546000     -4.216330000
1       -6.680796000      0.004223000     -4.357187000
1       -5.049489000     -0.627052000     -3.997940000
6       -7.013146000      1.500788000     -2.059953000
1       -7.228023000      1.619794000     -0.987589000
1       -7.964041000      1.303853000     -2.581748000
1       -6.621284000      2.458053000     -2.434635000
6        7.295788000      0.862154000     -0.489029000
6        8.104795000      0.185933000      0.637629000
1        8.130286000      0.823335000      1.535932000
1        9.144013000      0.003622000      0.316850000
1        7.668370000     -0.782709000      0.924423000
6        7.289548000     -0.057377000     -1.729190000
1        6.824857000     -1.029359000     -1.505434000
1        8.316705000     -0.247166000     -2.083201000
1        6.721983000      0.403630000     -2.553284000
6        8.002750000      2.173561000     -0.865617000
1        7.493492000      2.688249000     -1.694941000
1        9.035046000      1.963393000     -1.186966000
1        8.052553000      2.868751000     -0.013115000
6        3.292630000      3.980139000      0.346862000
6        2.165881000      4.087553000     -0.699203000
1        2.555436000      3.892035000     -1.711939000
1        1.728734000      5.100573000     -0.695964000
1        1.373992000      3.363715000     -0.488201000
6        2.721891000      4.282012000      1.750679000
1        1.953182000      3.547517000      2.020176000
1        2.273163000      5.289552000      1.772873000
1        3.521445000      4.251243000      2.509272000
6        4.334972000      5.065714000      0.028873000
1        5.170392000      5.062036000      0.746654000
1        3.855741000      6.056187000      0.079896000
1        4.754221000      4.954087000     -0.983297000
8       -1.064340000      1.513996000      0.301785000
6       -0.034406000      0.640147000      2.747750000
8        0.390675000      0.173377000      3.784512000
8       -1.053416000      1.596251000      2.870577000
1       -1.256078000      1.808217000      1.916692000
6        3.744370000     -4.347675000     -0.831623000
6        4.314209000     -3.125886000     -1.277685000
6        3.490912000     -2.093136000     -1.716006000
6        2.108633000     -2.285730000     -1.688577000
6        1.503371000     -3.515535000     -1.258035000
6        2.369743000     -4.540333000     -0.823057000
1        4.401392000     -5.148461000     -0.482858000
1        5.398295000     -2.996009000     -1.277741000
1        3.913751000     -1.144866000     -2.052890000
1        1.952682000     -5.488956000     -0.475321000
6       -0.416918000     -2.280700000     -1.964454000
6       -1.756594000     -2.088976000     -2.309465000
6       -2.658207000     -3.118970000     -2.065104000
6       -2.206036000     -4.338312000     -1.492282000
6       -0.869585000     -4.533608000     -1.176273000
6        0.075181000     -3.510769000     -1.410878000
1       -2.090340000     -1.141975000     -2.736498000
1       -3.713820000     -2.985586000     -2.308063000
1       -2.927094000     -5.135408000     -1.293846000
1       -0.542670000     -5.481450000     -0.740825000
16       0.893407000     -1.150621000     -2.242618000
8        1.043619000     -0.749029000     -3.668950000
8        0.816306000      0.103549000     -1.387667000
6       -6.711844000      0.994148000      1.899708000
6       -6.594015000     -0.054416000      2.820292000
6       -5.390581000     -0.280082000      3.490196000
6       -4.277669000      0.545292000      3.249769000
6       -4.397864000      1.600248000      2.326692000
6       -5.603784000      1.812332000      1.657440000
1       -7.652788000      1.163966000      1.372173000
1       -7.448508000     -0.707382000      3.018074000
1       -5.284596000     -1.101592000      4.202297000
1       -3.540441000      2.242103000      2.122517000
1       -5.668397000      2.620364000      0.925602000
8       -3.139703000      0.288967000      3.923315000
1       -2.397713000      0.855531000      3.592959000
129
Cr_dhbpy_CO2H_DBTD_PhOH_S_threehalves_C_m2_TS    E(UB3LYP) -4285.984242
24      -0.380648000     -0.265487000      0.713416000
8       -1.737477000     -1.653216000      0.708582000
7        0.881194000      1.261557000      1.057331000
7       -1.718866000      1.093649000      1.323905000
6        2.239227000     -0.977126000     -0.416217000
6        2.872699000     -1.807543000     -1.401572000
6        4.094645000     -1.402810000     -1.932638000
1        4.572258000     -2.031109000     -2.681780000
6        4.740191000     -0.205939000     -1.563579000
6        4.091227000      0.596836000     -0.638295000
1        4.523605000      1.557533000     -0.379317000
6        2.852428000      0.255643000     -0.052257000
6        2.242067000      1.235397000      0.876690000
6        3.036539000      2.193816000      1.506526000
1        4.119122000      2.125687000      1.436173000
6        2.453055000      3.244439000      2.238443000
1        3.084104000      3.997240000      2.715708000
6        1.076419000      3.315831000      2.336812000
1        0.599512000      4.133323000      2.876748000
6        0.289504000      2.305516000      1.754756000
6       -1.142286000      2.229739000      1.871212000
6       -1.938097000      3.193626000      2.517734000
1       -1.477289000      4.088946000      2.933910000
6       -3.301500000      2.996426000      2.608255000
1       -3.935686000      3.727265000      3.114247000
6       -3.871551000      1.839589000      2.041251000
1       -4.941863000      1.669673000      2.131816000
6       -3.075636000      0.904745000      1.377041000
6       -3.707425000     -0.274879000      0.738504000
6       -5.065165000     -0.179987000      0.371723000
1       -5.543942000      0.794274000      0.451076000
6       -5.800866000     -1.250731000     -0.125248000
6       -5.139333000     -2.489819000     -0.211506000
1       -5.699885000     -3.353786000     -0.556653000
6       -3.791941000     -2.659940000      0.107321000
6       -3.024120000     -1.517004000      0.520307000
6        2.186082000     -3.093384000     -1.898420000
6        0.868733000     -2.701344000     -2.601522000
1        0.217802000     -2.124619000     -1.936195000
1        0.328151000     -3.600665000     -2.939470000
1        1.082879000     -2.079509000     -3.486605000
6        3.049577000     -3.854731000     -2.919886000
1        3.256048000     -3.255037000     -3.819579000
1        2.513352000     -4.760564000     -3.243572000
1        4.013299000     -4.172637000     -2.491492000
6        1.911144000     -4.065260000     -0.729659000
1        2.854639000     -4.337924000     -0.228252000
1        1.449026000     -4.991723000     -1.108927000
1        1.240474000     -3.619771000      0.011385000
6        6.073516000      0.183451000     -2.218644000
6        6.671587000      1.453678000     -1.593847000
1        6.018036000      2.328044000     -1.735848000
1        7.639242000      1.683642000     -2.066687000
1        6.843771000      1.328658000     -0.513454000
6        5.843688000      0.440258000     -3.723072000
1        5.441714000     -0.452792000     -4.225861000
1        6.787700000      0.714045000     -4.223282000
1        5.125270000      1.262511000     -3.871165000
6        7.094449000     -0.960416000     -2.044284000
1        7.266950000     -1.166702000     -0.976705000
1        8.058589000     -0.691185000     -2.506275000
1        6.748397000     -1.892249000     -2.516290000
6       -7.258885000     -1.043183000     -0.566491000
6       -8.087706000     -0.479701000      0.606751000
1       -8.082480000     -1.177966000      1.458900000
1       -9.135059000     -0.318509000      0.301874000
1       -7.689951000      0.484120000      0.958615000
6       -7.294555000     -0.040127000     -1.739536000
1       -6.868807000      0.932096000     -1.449042000
1       -8.330012000      0.131978000     -2.077765000
1       -6.712384000     -0.419199000     -2.594571000
6       -7.915309000     -2.352424000     -1.031622000
1       -7.391998000     -2.786625000     -1.897397000
1       -8.957267000     -2.161689000     -1.333006000
1       -7.931471000     -3.107118000     -0.229956000
6       -3.124577000     -4.046583000      0.019982000
6       -2.003009000     -4.032453000     -1.037681000
1       -2.405504000     -3.765159000     -2.028607000
1       -1.538335000     -5.029615000     -1.120362000
1       -1.228497000     -3.307656000     -0.772637000
6       -2.530808000     -4.427873000      1.395033000
1       -1.781360000     -3.693308000      1.714094000
1       -2.051131000     -5.419711000      1.340825000
1       -3.323774000     -4.477893000      2.159388000
6       -4.125419000     -5.147243000     -0.371678000
1       -4.954640000     -5.229338000      0.348497000
1       -3.606975000     -6.118665000     -0.395396000
1       -4.556316000     -4.978837000     -1.370966000
8        1.115817000     -1.391075000      0.144955000
6       -0.126835000     -0.783636000      2.718322000
8       -0.439291000     -0.595588000      3.818363000
6       -3.932022000      4.312676000     -0.514692000
6       -4.440684000      3.109942000     -1.067487000
6       -3.567804000      2.153095000     -1.577870000
6       -2.197066000      2.407087000     -1.516741000
6       -1.653283000      3.619035000     -0.976857000
6       -2.566614000      4.564919000     -0.470257000
1       -4.627932000      5.051799000     -0.110419000
1       -5.517634000      2.932823000     -1.093101000
1       -3.943254000      1.218054000     -1.997171000
1       -2.196234000      5.497942000     -0.038597000
6        0.333017000      2.532742000     -1.746556000
6        1.685608000      2.422081000     -2.075102000
6        2.537123000      3.463838000     -1.722989000
6        2.023907000      4.607936000     -1.058019000
6        0.673404000      4.722537000     -0.757760000
6       -0.220167000      3.687081000     -1.102211000
1        2.067076000      1.529207000     -2.572430000
1        3.601998000      3.394396000     -1.951125000
1        2.706850000      5.412699000     -0.775029000
1        0.298466000      5.614712000     -0.250093000
16      -0.922743000      1.374012000     -2.136023000
8       -1.035178000      1.067160000     -3.585646000
8       -0.800156000      0.064784000     -1.368686000
8        1.165672000     -2.193783000      2.684807000
1        1.311058000     -2.108381000      1.713910000
6        6.772086000     -1.701487000      1.888416000
6        6.547668000     -0.541273000      2.644930000
6        5.301174000     -0.283300000      3.213593000
6        4.201121000     -1.177041000      3.048044000
6        4.456250000     -2.353045000      2.277916000
6        5.708415000     -2.599575000      1.716899000
1        7.751449000     -1.902366000      1.448210000
1        7.362370000      0.175181000      2.793330000
1        5.129242000      0.625053000      3.797833000
1        3.637296000     -3.060399000      2.125530000
1        5.857296000     -3.509815000      1.126795000
8        3.043536000     -0.922323000      3.586781000
1        2.039061000     -1.667600000      3.125098000
149
Cr_dhbpy_CO2H_28PhDBTD_PhOH_S_threehalves_C_m2    E(UB3LYP) -4747.862955
24      -0.273313000     -1.131264000      0.777566000
8       -1.570732000     -2.575421000      0.894236000
7        0.927561000      0.474229000      0.981549000
7       -1.679564000      0.216866000      1.230718000
6        2.417793000     -1.846704000     -0.217307000
6        3.116219000     -2.739723000     -1.096498000
6        4.328953000     -2.327893000     -1.645409000
1        4.850900000     -3.002520000     -2.320966000
6        4.903590000     -1.068273000     -1.392129000
6        4.196302000     -0.213956000     -0.562501000
1        4.577645000      0.786025000     -0.388514000
6        2.963175000     -0.555657000      0.029053000
6        2.288581000      0.486393000      0.841324000
6        3.031908000      1.527490000      1.397465000
1        4.117307000      1.500274000      1.357333000
6        2.385142000      2.616708000      2.013755000
1        2.972065000      3.442083000      2.420806000
6        1.007438000      2.634842000      2.083525000
1        0.486430000      3.476712000      2.538958000
6        0.273739000      1.538842000      1.583778000
6       -1.152373000      1.408921000      1.695484000
6       -2.000227000      2.387586000      2.255626000
1       -1.586310000      3.332911000      2.605710000
6       -3.353774000      2.138265000      2.347558000
1       -4.024407000      2.881670000      2.782318000
6       -3.870310000      0.918754000      1.863822000
1       -4.934380000      0.710585000      1.949839000
6       -3.020242000     -0.024101000      1.280085000
6       -3.582826000     -1.271915000      0.708514000
6       -4.922364000     -1.249310000      0.276218000
1       -5.435989000     -0.289586000      0.275058000
6       -5.595705000     -2.374163000     -0.190452000
6       -4.886120000     -3.588612000     -0.170767000
1       -5.395834000     -4.491739000     -0.494530000
6       -3.552269000     -3.689767000      0.227973000
6       -2.844472000     -2.498841000      0.615283000
6        2.498291000     -4.095119000     -1.487262000
6        1.207689000     -3.816693000     -2.287710000
1        0.513727000     -3.186084000     -1.721419000
1        0.700907000     -4.760092000     -2.548856000
1        1.452654000     -3.291012000     -3.225644000
6        3.434264000     -4.924283000     -2.384741000
1        3.660526000     -4.415966000     -3.334433000
1        2.945952000     -5.879972000     -2.631966000
1        4.388192000     -5.155794000     -1.884657000
6        2.192837000     -4.955490000     -0.241479000
1        3.115000000     -5.133509000      0.337092000
1        1.792227000     -5.935973000     -0.547995000
1        1.461864000     -4.465998000      0.409145000
6        6.207771000     -0.655722000     -2.090606000
6        6.762693000      0.667956000     -1.539125000
1        6.076542000      1.509986000     -1.717665000
1        7.715273000      0.909895000     -2.036259000
1        6.949895000      0.604672000     -0.456222000
6        5.929589000     -0.478742000     -3.598969000
1        5.554371000     -1.411497000     -4.047857000
1        6.846973000     -0.187081000     -4.137476000
1        5.170910000      0.303133000     -3.764012000
6        7.284691000     -1.742361000     -1.896276000
1        7.497371000     -1.891614000     -0.827270000
1        8.222146000     -1.449244000     -2.396628000
1        6.973270000     -2.709647000     -2.317736000
6       -7.034068000     -2.244938000     -0.717055000
6       -7.941219000     -1.638111000      0.373719000
1       -7.959824000     -2.281211000      1.268082000
1       -8.975397000     -1.531964000      0.006088000
1       -7.592695000     -0.641099000      0.682787000
6       -7.039154000     -1.317969000     -1.951925000
1       -6.659349000     -0.315624000     -1.702932000
1       -8.060109000     -1.202221000     -2.352598000
1       -6.401270000     -1.729067000     -2.750546000
6       -7.623536000     -3.602354000     -1.130506000
1       -7.042716000     -4.070111000     -1.940318000
1       -8.654302000     -3.467675000     -1.494353000
1       -7.656097000     -4.306453000     -0.284499000
6       -2.833479000     -5.052485000      0.251188000
6       -1.647981000     -5.040369000     -0.733550000
1       -1.997511000     -4.846365000     -1.760978000
1       -1.132651000     -6.015818000     -0.731415000
1       -0.928666000     -4.262836000     -0.461558000
6       -2.313633000     -5.342168000      1.677051000
1       -1.620706000     -4.555986000      2.001031000
1       -1.787063000     -6.311201000      1.702728000
1       -3.150687000     -5.393063000      2.392838000
6       -3.765279000     -6.209674000     -0.146462000
1       -4.633199000     -6.294100000      0.526387000
1       -3.209342000     -7.159105000     -0.094013000
1       -4.140882000     -6.103556000     -1.176230000
8        1.302781000     -2.259641000      0.369632000
6        0.148302000     -1.467724000      2.787688000
8       -0.333067000     -1.024824000      3.809813000
8        1.227470000     -2.348659000      2.938247000
1        1.469210000     -2.548105000      1.990845000
6       -3.863083000      3.195006000     -0.809620000
6       -4.346334000      1.945619000     -1.315333000
6       -3.476693000      0.973930000     -1.785531000
6       -2.103242000      1.231856000     -1.759848000
6       -1.577244000      2.483474000     -1.297291000
6       -2.483450000      3.439485000     -0.824995000
1       -5.414891000      1.731078000     -1.290957000
1       -3.857182000      0.013040000     -2.135693000
1       -2.099878000      4.398047000     -0.471093000
6        0.410874000      1.363534000     -1.998011000
6        1.770076000      1.250740000     -2.301393000
6        2.607491000      2.312448000     -2.000609000
6        2.109734000      3.502042000     -1.380238000
6        0.736736000      3.603570000     -1.123139000
6       -0.142332000      2.556990000     -1.431762000
1        2.173564000      0.331659000     -2.729126000
1        3.674076000      2.206536000     -2.190920000
1        0.332979000      4.516463000     -0.682201000
16      -0.824536000      0.157305000     -2.268228000
8       -0.928383000     -0.307868000     -3.678149000
8       -0.681891000     -1.055971000     -1.361522000
6       -4.802210000      4.195819000     -0.264494000
6        3.038887000      4.585141000     -0.997183000
6       -4.395517000      5.127030000      0.717285000
6       -6.147892000      4.251189000     -0.689148000
6       -5.282960000      6.067733000      1.238595000
6       -6.613875000      6.107005000      0.803319000
6       -7.038007000      5.190320000     -0.164048000
6        2.728695000      5.485607000      0.045859000
6        4.285427000      4.747469000     -1.640635000
6        5.172696000      5.758089000     -1.263752000
6        3.611816000      6.497941000      0.419120000
6        4.843868000      6.642309000     -0.231640000
1       -6.498064000      3.562487000     -1.460049000
1       -8.071597000      5.209377000     -0.519762000
1       -7.310795000      6.840117000      1.216257000
1       -4.936661000      6.768514000      2.002846000
1       -3.374557000      5.089388000      1.099676000
1        1.794366000      5.366224000      0.595407000
1        4.558398000      4.085405000     -2.463993000
1        6.127558000      5.857844000     -1.786643000
1        5.538845000      7.431167000      0.065690000
1        3.342667000      7.172369000      1.236290000
6        6.853524000     -1.396304000      2.056500000
6        6.649439000     -0.339370000      2.951657000
6        5.422085000     -0.181949000      3.597501000
6        4.372653000     -1.086857000      3.358914000
6        4.578946000     -2.148953000      2.459647000
6        5.807540000     -2.292203000      1.813873000
1        7.812855000     -1.512845000      1.548129000
1        7.454243000      0.374267000      3.148140000
1        5.248624000      0.645004000      4.289741000
1        3.770547000     -2.852116000      2.256896000
1        5.939425000     -3.108819000      1.100764000
8        3.209153000     -0.896158000      4.011135000
1        2.511470000     -1.514245000      3.678292000
149
Cr_dhbpy_CO2H_28PhDBTD_PhOH_S_threehalves_C_m2_TS    E(UB3LYP) -4747.862955
H       2.298000   -2.045000    3.234000
O       1.494000   -2.707000    2.877000
H       1.614000   -2.695000    1.899000
C       7.078000   -1.883000    2.144000
C       6.747000   -0.652000    2.730000
C       5.463000   -0.407000    3.214000
C       4.429000   -1.388000    3.134000
C       4.792000   -2.635000    2.535000
C       6.080000   -2.866000    2.056000
H       8.086000   -2.073000    1.769000
H       7.508000    0.131000    2.810000
H       5.211000    0.556000    3.668000
H       4.026000   -3.410000    2.453000
H       6.312000   -3.834000    1.599000
O       3.239000   -1.148000    3.599000
Cr     -0.244000   -1.109000    0.760000
O      -1.491000   -2.595000    0.850000
N       0.881000    0.541000    1.038000
N      -1.701000    0.174000    1.265000
C       2.456000   -1.659000   -0.268000
C       3.185000   -2.481000   -1.194000
C       4.391000   -2.008000   -1.704000
H       4.937000   -2.628000   -2.413000
C       4.935000   -0.753000   -1.365000
C       4.199000    0.033000   -0.495000
H       4.555000    1.030000   -0.262000
C       2.964000   -0.370000    0.058000
C       2.246000    0.613000    0.899000
C       2.938000    1.675000    1.482000
H       4.024000    1.692000    1.448000
C       2.252000    2.720000    2.121000
H       2.805000    3.556000    2.552000
C       0.871000    2.683000    2.181000
H       0.313000    3.492000    2.651000
C       0.191000    1.572000    1.653000
C      -1.235000    1.383000    1.752000
C      -2.120000    2.314000    2.322000
H      -1.744000    3.268000    2.691000
C      -3.465000    2.010000    2.401000
H      -4.168000    2.716000    2.845000
C      -3.924000    0.783000    1.889000
H      -4.981000    0.533000    1.961000
C      -3.039000   -0.119000    1.296000
C      -3.554000   -1.372000    0.697000
C      -4.895000   -1.393000    0.265000
H      -5.450000   -0.457000    0.286000
C      -5.519000   -2.533000   -0.231000
C      -4.759000   -3.718000   -0.246000
H      -5.230000   -4.631000   -0.596000
C      -3.422000   -3.773000    0.150000
C      -2.769000   -2.565000    0.570000
C       2.613000   -3.834000   -1.657000
C       1.302000   -3.568000   -2.427000
H       0.587000   -3.003000   -1.821000
H       0.836000   -4.518000   -2.738000
H       1.511000   -2.979000   -3.336000
C       3.570000   -4.574000   -2.608000
H       3.769000   -4.002000   -3.527000
H       3.113000   -5.531000   -2.908000
H       4.536000   -4.801000   -2.129000
C       2.361000   -4.770000   -0.454000
H       3.299000   -4.945000    0.098000
H       1.988000   -5.746000   -0.807000
H       1.626000   -4.345000    0.235000
C       6.249000   -0.280000   -2.004000
C       6.744000    1.040000   -1.390000
H       6.038000    1.867000   -1.561000
H       7.704000    1.328000   -1.847000
H       6.900000    0.945000   -0.304000
C       6.023000   -0.062000   -3.515000
H       5.694000   -0.989000   -4.009000
H       6.951000    0.273000   -4.008000
H       5.248000    0.703000   -3.685000
C       7.348000   -1.342000   -1.798000
H       7.521000   -1.518000   -0.725000
H       8.296000   -1.010000   -2.252000
H       7.079000   -2.304000   -2.259000
C      -6.962000   -2.452000   -0.754000
C      -7.894000   -1.924000    0.358000
H      -7.881000   -2.597000    1.230000
H      -8.932000   -1.853000   -0.006000
H      -7.591000   -0.923000    0.700000
C      -7.011000   -1.485000   -1.957000
H      -6.680000   -0.475000   -1.674000
H      -8.037000   -1.405000   -2.354000
H      -6.355000   -1.839000   -2.768000
C      -7.490000   -3.820000   -1.213000
H      -6.889000   -4.234000   -2.037000
H      -8.526000   -3.720000   -1.573000
H      -7.491000   -4.553000   -0.391000
C      -2.642000   -5.102000    0.132000
C      -1.457000   -5.008000   -0.850000
H      -1.814000   -4.789000   -1.870000
H      -0.907000   -5.963000   -0.883000
H      -0.765000   -4.216000   -0.550000
C      -2.112000   -5.414000    1.550000
H      -1.450000   -4.612000    1.901000
H      -1.547000   -6.361000    1.546000
H      -2.946000   -5.520000    2.262000
C      -3.522000   -6.286000   -0.304000
H      -4.386000   -6.429000    0.364000
H      -2.925000   -7.211000   -0.280000
H      -3.901000   -6.163000   -1.330000
O       1.348000   -2.133000    0.277000
C       0.023000   -1.453000    2.800000
O      -0.318000   -1.224000    3.882000
C      -3.980000    3.124000   -0.745000
C      -4.427000    1.871000   -1.271000
C      -3.530000    0.934000   -1.760000
C      -2.165000    1.236000   -1.737000
C      -1.676000    2.494000   -1.255000
C      -2.608000    3.413000   -0.762000
H      -5.488000    1.623000   -1.246000
H      -3.882000   -0.033000   -2.125000
H      -2.253000    4.377000   -0.393000
C       0.346000    1.446000   -1.972000
C       1.708000    1.371000   -2.270000
C       2.514000    2.453000   -1.954000
C       1.983000    3.616000   -1.317000
C       0.606000    3.677000   -1.060000
C      -0.242000    2.612000   -1.389000
H       2.138000    0.467000   -2.706000
H       3.584000    2.379000   -2.141000
H       0.178000    4.572000   -0.606000
S      -0.854000    0.207000   -2.250000
O      -0.942000   -0.270000   -3.654000
O      -0.673000   -1.003000   -1.339000
C      -4.948000    4.084000   -0.173000
C       2.882000    4.719000   -0.915000
C      -4.566000    5.000000    0.831000
C      -6.294000    4.110000   -0.596000
C      -5.480000    5.899000    1.379000
C      -6.812000    5.910000    0.947000
C      -7.211000    5.007000   -0.044000
C       2.554000    5.579000    0.155000
C       4.115000    4.936000   -1.567000
C       4.974000    5.963000   -1.171000
C       3.410000    6.608000    0.548000
C       4.629000    6.807000   -0.111000
H      -6.625000    3.431000   -1.384000
H      -8.245000    5.005000   -0.398000
H      -7.529000    6.610000    1.380000
H      -5.153000    6.589000    2.161000
H      -3.543000    4.984000    1.210000
H       1.628000    5.417000    0.709000
H       4.398000    4.305000   -2.411000
H       5.920000    6.108000   -1.701000
H       5.302000    7.609000    0.201000
H       3.129000    7.251000    1.386000
137
Cr_dhbpy_CO2H_TPTD_PhOH_S_threehalves_C_m2    E(UB3LYP) -4515.753235
1        2.519982000     -1.040842000      3.602452000
8        1.198578000     -1.863325000      2.933072000
24      -0.329192000     -0.714358000      0.755718000
8       -1.655729000     -2.123903000      0.963987000
7        0.907585000      0.868409000      0.845332000
7       -1.692622000      0.686506000      1.166664000
6        2.315038000     -1.545417000     -0.272357000
6        2.973485000     -2.504654000     -1.111297000
6        4.177504000     -2.151512000     -1.716872000
1        4.671478000     -2.878641000     -2.358065000
6        4.777620000     -0.887825000     -1.563328000
6        4.105733000      0.032773000     -0.774368000
1        4.503013000      1.037939000     -0.679985000
6        2.888817000     -0.251702000     -0.120932000
6        2.264108000      0.842449000      0.664033000
6        3.047622000      1.887159000      1.150700000
1        4.130704000      1.830413000      1.079097000
6        2.444141000      3.020317000      1.736531000
1        3.062025000      3.846960000      2.094543000
6        1.069695000      3.073549000      1.848070000
1        0.580375000      3.949222000      2.272685000
6        0.296034000      1.976826000      1.417580000
6       -1.128073000      1.886039000      1.570142000
6       -1.939181000      2.903751000      2.114457000
1       -1.495054000      3.853146000      2.410369000
6       -3.295472000      2.691237000      2.245207000
1       -3.938080000      3.465639000      2.670036000
6       -3.850959000      1.461428000      1.826480000
1       -4.916440000      1.279201000      1.948663000
6       -3.037436000      0.478064000      1.262489000
6       -3.641130000     -0.782054000      0.761589000
6       -4.988267000     -0.747972000      0.354666000
1       -5.477527000      0.223923000      0.313396000
6       -5.699648000     -1.878848000     -0.036363000
6       -5.022055000     -3.108971000      0.040041000
1       -5.562462000     -4.015241000     -0.218608000
6       -3.682962000     -3.222959000      0.418099000
6       -2.934904000     -2.030648000      0.716743000
6        2.325285000     -3.872972000     -1.392389000
6        1.011512000     -3.628640000     -2.165545000
1        0.345096000     -2.955494000     -1.615688000
1        0.485808000     -4.579769000     -2.349972000
1        1.230494000     -3.165229000     -3.141919000
6        3.219448000     -4.772462000     -2.264304000
1        3.421789000     -4.328779000     -3.251102000
1        2.710055000     -5.734015000     -2.434272000
1        4.185894000     -4.987134000     -1.781042000
6        2.052246000     -4.645696000     -0.083199000
1        2.991935000     -4.801925000      0.473029000
1        1.626174000     -5.636997000     -0.310553000
1        1.352809000     -4.102433000      0.559479000
6        6.074974000     -0.552882000     -2.314348000
6        6.667491000      0.793014000     -1.866678000
1        5.992171000      1.633320000     -2.088912000
1        7.613455000      0.981015000     -2.398575000
1        6.877328000      0.799740000     -0.785866000
6        5.772232000     -0.476417000     -3.826290000
1        5.369930000     -1.430211000     -4.201462000
1        6.685138000     -0.243463000     -4.399920000
1        5.026662000      0.308081000     -4.033125000
6        7.133784000     -1.646119000     -2.063641000
1        7.365364000     -1.724227000     -0.991072000
1        8.066428000     -1.408731000     -2.601192000
1        6.794855000     -2.633877000     -2.409435000
6       -7.147132000     -1.741391000     -0.535123000
6       -8.019357000     -1.093860000      0.560865000
1       -8.028310000     -1.715999000      1.470101000
1       -9.059928000     -0.977551000      0.214620000
1       -7.645255000     -0.096901000      0.838835000
6       -7.168541000     -0.846184000     -1.792889000
1       -6.772246000      0.157871000     -1.578694000
1       -8.196833000     -0.728520000     -2.173759000
1       -6.553700000     -1.285558000     -2.594592000
6       -7.765497000     -3.099740000     -0.900646000
1       -7.204259000     -3.599874000     -1.705013000
1       -8.799453000     -2.957961000     -1.252672000
1       -7.797405000     -3.779248000     -0.034812000
6       -3.004915000     -4.602806000      0.523486000
6       -1.832083000     -4.698032000     -0.471529000
1       -2.186136000     -4.555612000     -1.505823000
1       -1.353912000     -5.690608000     -0.412872000
1       -1.081298000     -3.932846000     -0.255578000
6       -2.475800000     -4.808635000      1.960534000
1       -1.758609000     -4.020954000      2.222408000
1       -1.974451000     -5.787430000      2.048007000
1       -3.305266000     -4.787149000      2.686556000
6       -3.976891000     -5.754960000      0.217661000
1       -4.837538000     -5.766308000      0.904846000
1       -3.449223000     -6.715445000      0.328707000
1       -4.363485000     -5.707834000     -0.812475000
8        1.210525000     -1.901280000      0.368977000
6        0.134053000     -0.965666000      2.768861000
8       -0.309288000     -0.467001000      3.782693000
1        1.410599000     -2.109394000      1.988768000
6       -3.771423000      3.708480000     -0.895861000
6       -4.347741000      2.490320000     -1.333969000
6       -3.573252000      1.416164000     -1.786245000
6       -2.185381000      1.573750000     -1.793832000
6       -1.607950000      2.807722000     -1.379898000
6       -2.378051000      3.884689000     -0.913107000
1       -5.434660000      2.382203000     -1.310527000
1       -4.044794000      0.484393000     -2.101007000
6        0.363407000      1.685556000     -2.079384000
6        1.721739000      1.652414000     -2.399555000
6        2.482795000      2.793205000     -2.120287000
6        1.919050000      3.956631000     -1.540229000
6        0.549860000      4.011404000     -1.238713000
6       -0.210879000      2.866899000     -1.532838000
1        2.187751000      0.764295000     -2.827468000
1        3.550817000      2.780087000     -2.347501000
16      -0.903827000      0.473934000     -2.310803000
8       -1.034044000     -0.002384000     -3.713804000
8       -0.758001000     -0.723759000     -1.387523000
6        6.822974000     -1.119084000      1.873354000
6        6.678487000     -0.033154000      2.745285000
6        5.472901000      0.185872000      3.413868000
6        4.385616000     -0.685302000      3.222849000
6        4.531828000     -1.775984000      2.346073000
6        5.738975000     -1.980783000      1.676852000
1        7.765655000     -1.284474000      1.347592000
1        7.513388000      0.654427000      2.905917000
1        5.346163000      1.035173000      4.089042000
1        3.694393000     -2.453842000      2.179227000
1        5.823439000     -2.818903000      0.981828000
8        3.246859000     -0.436468000      3.897933000
1       -4.430656000      4.503263000     -0.544279000
1        2.570566000      4.807024000     -1.334384000
6       -1.617474000      5.061051000     -0.465744000
6       -0.189985000      5.121748000     -0.621907000
6        0.491882000      6.258910000     -0.138396000
6       -0.178589000      7.307596000      0.477894000
6       -1.573602000      7.248956000      0.629652000
6       -2.271407000      6.142435000      0.162958000
1        1.577328000      6.306277000     -0.237163000
1        0.379837000      8.170446000      0.848816000
1       -2.108964000      8.065902000      1.119470000
1       -3.352863000      6.099172000      0.300127000
137
Cr_dhbpy_CO2H_TPTD_PhOH_S_threehalves_C_m2_TS    E(UB3LYP) -4515.728564
H       2.236000   -1.695000    3.255000
O       1.401000   -2.301000    2.852000
H       1.554000   -2.289000    1.878000
C       6.964000   -1.487000    1.998000
C       6.659000   -0.294000    2.671000
C       5.399000   -0.085000    3.229000
C       4.365000   -1.065000    3.137000
C       4.701000   -2.271000    2.449000
C       5.966000   -2.467000    1.898000
H       7.954000   -1.649000    1.567000
H       7.421000    0.487000    2.762000
H       5.164000    0.848000    3.749000
H       3.934000   -3.044000    2.353000
H       6.177000   -3.404000    1.372000
O       3.194000   -0.856000    3.667000
Cr     -0.266000   -0.689000    0.709000
O      -1.497000   -2.183000    0.859000
N       0.853000    0.970000    0.900000
N      -1.721000    0.601000    1.189000
C       2.413000   -1.277000   -0.347000
C       3.129000   -2.143000   -1.242000
C       4.315000   -1.687000   -1.810000
H       4.854000   -2.344000   -2.490000
C       4.848000   -0.406000   -1.566000
C       4.123000    0.425000   -0.727000
H       4.465000    1.442000   -0.569000
C       2.913000    0.036000   -0.110000
C       2.212000    1.048000    0.717000
C       2.914000    2.133000    1.242000
H       3.998000    2.161000    1.168000
C       2.235000    3.199000    1.863000
H       2.793000    4.054000    2.250000
C       0.858000    3.152000    1.969000
H       0.306000    3.977000    2.417000
C       0.169000    2.020000    1.499000
C      -1.249000    1.827000    1.635000
C      -2.127000    2.766000    2.207000
H      -1.749000    3.732000    2.539000
C      -3.468000    2.457000    2.322000
H      -4.164000    3.169000    2.768000
C      -3.932000    1.209000    1.858000
H      -4.983000    0.952000    1.967000
C      -3.055000    0.298000    1.269000
C      -3.575000   -0.982000    0.730000
C      -4.928000   -1.033000    0.341000
H      -5.489000   -0.100000    0.337000
C      -5.560000   -2.200000   -0.077000
C      -4.793000   -3.379000   -0.057000
H      -5.270000   -4.313000   -0.342000
C      -3.443000   -3.407000    0.295000
C      -2.785000   -2.174000    0.630000
C       2.564000   -3.527000   -1.611000
C       1.232000   -3.319000   -2.363000
H       0.525000   -2.732000   -1.769000
H       0.772000   -4.290000   -2.611000
H       1.413000   -2.777000   -3.306000
C       3.507000   -4.310000   -2.541000
H       3.676000   -3.790000   -3.496000
H       3.056000   -5.288000   -2.774000
H       4.487000   -4.498000   -2.074000
C       2.351000   -4.398000   -0.353000
H       3.304000   -4.535000    0.184000
H       1.979000   -5.395000   -0.642000
H       1.629000   -3.942000    0.332000
C       6.147000    0.032000   -2.259000
C       6.614000    1.416000   -1.784000
H       5.880000    2.201000   -2.025000
H       7.560000    1.683000   -2.281000
H       6.786000    1.433000   -0.697000
C       5.914000    0.091000   -3.784000
H       5.605000   -0.887000   -4.182000
H       6.835000    0.395000   -4.309000
H       5.124000    0.819000   -4.028000
C       7.268000   -0.983000   -1.951000
H       7.445000   -1.049000   -0.867000
H       8.209000   -0.679000   -2.440000
H       7.016000   -1.991000   -2.313000
C      -7.023000   -2.153000   -0.549000
C      -7.919000   -1.602000    0.580000
H      -7.865000   -2.248000    1.471000
H      -8.971000   -1.554000    0.254000
H      -7.615000   -0.588000    0.879000
C      -7.130000   -1.227000   -1.779000
H      -6.803000   -0.203000   -1.542000
H      -8.170000   -1.173000   -2.140000
H      -6.499000   -1.598000   -2.603000
C      -7.548000   -3.542000   -0.944000
H      -6.968000   -3.977000   -1.773000
H      -8.596000   -3.466000   -1.273000
H      -7.514000   -4.247000   -0.099000
C      -2.657000   -4.732000    0.326000
C      -1.506000   -4.690000   -0.698000
H      -1.896000   -4.531000   -1.717000
H      -0.950000   -5.643000   -0.695000
H      -0.810000   -3.879000   -0.465000
C      -2.077000   -4.962000    1.740000
H      -1.399000   -4.147000    2.020000
H      -1.516000   -5.912000    1.771000
H      -2.885000   -5.022000    2.487000
C      -3.545000   -5.941000   -0.012000
H      -4.385000   -6.049000    0.692000
H      -2.943000   -6.862000    0.043000
H      -3.960000   -5.878000   -1.031000
O       1.325000   -1.730000    0.252000
C       0.024000   -0.975000    2.754000
O      -0.300000   -0.699000    3.832000
C      -4.038000    3.513000   -0.794000
C      -4.520000    2.274000   -1.278000
C      -3.666000    1.278000   -1.766000
C      -2.296000    1.545000   -1.766000
C      -1.814000    2.800000   -1.304000
C      -2.661000    3.797000   -0.799000
H      -5.595000    2.083000   -1.261000
H      -4.064000    0.324000   -2.114000
C       0.244000    1.854000   -2.021000
C       1.606000    1.926000   -2.317000
C       2.278000    3.107000   -1.983000
C       1.625000    4.203000   -1.370000
C       0.250000    4.150000   -1.089000
C      -0.421000    2.967000   -1.440000
H       2.140000    1.089000   -2.767000
H       3.348000    3.178000   -2.190000
S      -0.929000    0.561000   -2.302000
O      -1.011000    0.107000   -3.712000
O      -0.701000   -0.643000   -1.401000
H      -4.757000    4.241000   -0.414000
H       2.212000    5.087000   -1.119000
C      -1.994000    5.008000   -0.299000
C      -0.573000    5.179000   -0.438000
C       0.020000    6.343000    0.095000
C      -0.731000    7.315000    0.744000
C      -2.119000    7.148000    0.879000
C      -2.730000    6.013000    0.363000
H       1.099000    6.475000    0.009000
H      -0.241000    8.201000    1.153000
H      -2.717000    7.904000    1.394000
H      -3.807000    5.886000    0.487000
117
Cr_snow_CO2H_S_1_C_m1    E(UB3LYP) -3282.724236
Cr     -0.024000   -0.282000    0.010000
O      -1.343000   -1.546000   -0.516000
N       1.286000    1.210000    0.062000
N      -1.314000    1.201000   -0.288000
C       2.711000   -1.442000    0.039000
C       3.488000   -2.632000   -0.165000
C       4.851000   -2.504000   -0.414000
H       5.440000   -3.405000   -0.573000
C       5.510000   -1.261000   -0.493000
C       4.740000   -0.125000   -0.288000
H       5.210000    0.849000   -0.383000
C       3.355000   -0.170000    0.001000
C       2.650000    1.123000    0.220000
C       3.376000    2.271000    0.526000
H       4.438000    2.178000    0.734000
C       2.781000    3.561000    0.562000
C       3.642000    4.783000    0.898000
C       1.431000    3.634000    0.266000
H       0.916000    4.591000    0.246000
C       0.684000    2.461000    0.027000
C      -0.726000    2.453000   -0.251000
C      -1.492000    3.610000   -0.495000
H      -0.997000    4.581000   -0.476000
C      -2.843000    3.516000   -0.795000
C      -3.657000    4.776000   -1.124000
C      -3.417000    2.224000   -0.770000
H      -4.471000    2.105000   -0.993000
C      -2.664000    1.086000   -0.463000
C      -3.338000   -0.228000   -0.287000
C      -4.728000   -0.241000   -0.049000
H      -5.244000    0.713000    0.050000
C      -5.467000   -1.410000    0.107000
C      -4.763000   -2.624000    0.027000
H      -5.314000   -3.552000    0.151000
C      -3.385000   -2.695000   -0.180000
C      -2.643000   -1.478000   -0.334000
C       2.819000   -4.021000   -0.110000
C       1.703000   -4.116000   -1.173000
H       0.924000   -3.368000   -0.995000
H       1.237000   -5.115000   -1.146000
H       2.119000   -3.965000   -2.183000
C       3.823000   -5.153000   -0.393000
H       4.277000   -5.063000   -1.392000
H       3.299000   -6.120000   -0.352000
H       4.634000   -5.184000    0.351000
C       2.231000   -4.274000    1.295000
H       3.020000   -4.215000    2.062000
H       1.785000   -5.281000    1.344000
H       1.447000   -3.550000    1.541000
C       7.012000   -1.212000   -0.812000
C       7.548000    0.228000   -0.858000
H       7.051000    0.823000   -1.640000
H       8.626000    0.218000   -1.081000
H       7.410000    0.745000    0.104000
C       7.270000   -1.868000   -2.185000
H       6.941000   -2.918000   -2.201000
H       8.345000   -1.849000   -2.428000
H       6.729000   -1.332000   -2.981000
C       7.791000   -1.982000    0.275000
H       7.631000   -1.528000    1.266000
H       8.872000   -1.967000    0.062000
H       7.476000   -3.035000    0.332000
C      -6.979000   -1.333000    0.377000
C      -7.227000   -0.580000    1.702000
H      -6.744000   -1.102000    2.543000
H      -8.307000   -0.512000    1.914000
H      -6.827000    0.444000    1.667000
C      -7.672000   -0.575000   -0.775000
H      -7.283000    0.449000   -0.879000
H      -8.757000   -0.505000   -0.596000
H      -7.515000   -1.094000   -1.734000
C      -7.618000   -2.726000    0.488000
H      -7.488000   -3.310000   -0.436000
H      -8.699000   -2.626000    0.671000
H      -7.192000   -3.306000    1.321000
C      -2.655000   -4.051000   -0.224000
C      -1.991000   -4.239000   -1.605000
H      -2.755000   -4.252000   -2.399000
H      -1.446000   -5.197000   -1.641000
H      -1.282000   -3.428000   -1.811000
C      -1.591000   -4.112000    0.895000
H      -0.860000   -3.305000    0.793000
H      -1.056000   -5.075000    0.860000
H      -2.072000   -4.028000    1.884000
C      -3.616000   -5.233000   -0.011000
H      -4.116000   -5.190000    0.969000
H      -3.047000   -6.175000   -0.052000
H      -4.394000   -5.282000   -0.790000
O       1.416000   -1.570000    0.274000
C      -0.406000   -0.333000    2.019000
O       0.417000   -1.198000    2.680000
O      -1.257000    0.260000    2.651000
H       1.000000   -1.556000    1.970000
C       4.789000    4.899000   -0.129000
C       4.237000    4.609000    2.312000
C       2.829000    6.085000    0.868000
C      -3.050000    5.463000   -2.366000
C      -3.599000    5.745000    0.077000
C      -5.130000    4.455000   -1.418000
H       4.858000    3.704000    2.384000
H       3.437000    4.531000    3.066000
H       4.870000    5.473000    2.571000
H       4.389000    5.024000   -1.147000
H       5.432000    4.007000   -0.125000
H       5.422000    5.771000    0.101000
H       2.006000    6.069000    1.600000
H       2.398000    6.273000   -0.128000
H       3.480000    6.937000    1.116000
H      -2.566000    6.047000    0.307000
H      -4.024000    5.276000    0.978000
H      -4.177000    6.658000   -0.140000
H      -3.076000    4.789000   -3.237000
H      -2.004000    5.757000   -2.197000
H      -3.620000    6.372000   -2.619000
H      -5.626000    3.983000   -0.555000
H      -5.237000    3.784000   -2.284000
H      -5.673000    5.385000   -1.647000
117
Cr_snow_CO2H_S_2_C_m1    E(UB3LYP)  -3282.717982
Cr     -0.020000   -0.270000    0.078000
O      -1.310000   -1.528000   -0.574000
N       1.314000    1.228000   -0.002000
N      -1.321000    1.217000   -0.305000
C       2.719000   -1.422000    0.102000
C       3.486000   -2.615000   -0.113000
C       4.839000   -2.491000   -0.420000
H       5.421000   -3.396000   -0.584000
C       5.496000   -1.252000   -0.552000
C       4.733000   -0.111000   -0.345000
H       5.192000    0.865000   -0.477000
C       3.362000   -0.154000   -0.004000
C       2.662000    1.143000    0.210000
C       3.384000    2.284000    0.548000
H       4.444000    2.189000    0.767000
C       2.772000    3.571000    0.600000
C       3.618000    4.792000    0.973000
C       1.425000    3.642000    0.297000
H       0.901000    4.594000    0.313000
C       0.688000    2.468000    0.006000
C      -0.721000    2.461000   -0.278000
C      -1.492000    3.621000   -0.522000
H      -1.001000    4.593000   -0.505000
C      -2.842000    3.519000   -0.824000
C      -3.658000    4.779000   -1.148000
C      -3.419000    2.229000   -0.814000
H      -4.467000    2.104000   -1.056000
C      -2.655000    1.091000   -0.496000
C      -3.316000   -0.229000   -0.322000
C      -4.703000   -0.249000   -0.079000
H      -5.223000    0.703000    0.020000
C      -5.434000   -1.423000    0.079000
C      -4.721000   -2.631000   -0.007000
H      -5.265000   -3.563000    0.118000
C      -3.343000   -2.694000   -0.221000
C      -2.609000   -1.474000   -0.378000
C       2.819000   -4.002000   -0.024000
C       1.677000   -4.099000   -1.058000
H       0.913000   -3.336000   -0.876000
H       1.196000   -5.089000   -1.003000
H       2.072000   -3.971000   -2.079000
C       3.812000   -5.139000   -0.324000
H       4.238000   -5.059000   -1.336000
H       3.287000   -6.105000   -0.260000
H       4.644000   -5.166000    0.397000
C       2.266000   -4.246000    1.398000
H       3.074000   -4.175000    2.145000
H       1.830000   -5.256000    1.466000
H       1.484000   -3.525000    1.657000
C       6.985000   -1.212000   -0.927000
C       7.518000    0.226000   -1.025000
H       6.993000    0.804000   -1.802000
H       8.587000    0.211000   -1.287000
H       7.415000    0.765000   -0.071000
C       7.193000   -1.900000   -2.292000
H       6.864000   -2.950000   -2.273000
H       8.259000   -1.887000   -2.575000
H       6.623000   -1.382000   -3.080000
C       7.803000   -1.958000    0.149000
H       7.679000   -1.480000    1.134000
H       8.876000   -1.948000   -0.104000
H       7.490000   -3.009000    0.242000
C      -6.945000   -1.358000    0.357000
C      -7.191000   -0.609000    1.684000
H      -6.700000   -1.129000    2.522000
H      -8.270000   -0.548000    1.902000
H      -6.797000    0.418000    1.648000
C      -7.649000   -0.603000   -0.790000
H      -7.268000    0.424000   -0.895000
H      -8.734000   -0.540000   -0.605000
H      -7.494000   -1.119000   -1.751000
C      -7.574000   -2.755000    0.469000
H      -7.444000   -3.337000   -0.457000
H      -8.655000   -2.663000    0.658000
H      -7.139000   -3.334000    1.299000
C      -2.608000   -4.047000   -0.264000
C      -1.939000   -4.231000   -1.644000
H      -2.702000   -4.248000   -2.439000
H      -1.391000   -5.187000   -1.679000
H      -1.234000   -3.418000   -1.848000
C      -1.550000   -4.102000    0.861000
H      -0.829000   -3.283000    0.772000
H      -1.000000   -5.056000    0.823000
H      -2.039000   -4.031000    1.847000
C      -3.563000   -5.235000   -0.056000
H      -4.066000   -5.196000    0.923000
H      -2.988000   -6.173000   -0.096000
H      -4.338000   -5.287000   -0.837000
O       1.438000   -1.536000    0.414000
C      -0.503000   -0.411000    2.086000
O       0.303000   -1.283000    2.753000
O      -1.394000    0.148000    2.694000
H       0.943000   -1.585000    2.063000
C       4.777000    4.935000   -0.038000
C       4.196000    4.592000    2.390000
C       2.798000    6.090000    0.959000
C      -3.050000    5.472000   -2.386000
C      -3.604000    5.740000    0.058000
C      -5.131000    4.458000   -1.447000
H       4.825000    3.691000    2.451000
H       3.388000    4.493000    3.131000
H       4.818000    5.456000    2.675000
H       4.389000    5.080000   -1.058000
H       5.426000    4.047000   -0.045000
H       5.402000    5.806000    0.219000
H       1.968000    6.055000    1.682000
H       2.375000    6.293000   -0.037000
H       3.442000    6.940000    1.229000
H      -2.573000    6.045000    0.290000
H      -4.028000    5.264000    0.956000
H      -4.185000    6.652000   -0.154000
H      -3.070000    4.801000   -3.259000
H      -2.006000    5.771000   -2.212000
H      -3.624000    6.379000   -2.637000
H      -5.627000    3.978000   -0.589000
H      -5.236000    3.794000   -2.319000
H      -5.675000    5.389000   -1.669000
129
Cr_snow_CO2H_DMF_S_1_C_m1    E(UB3LYP) -3531.109581
Cr      0.163000   -0.253000   -0.531000
O       1.612000   -1.501000   -0.755000
N      -1.175000    1.221000   -0.343000
N       1.433000    1.224000   -0.082000
C      -2.542000   -1.451000   -0.540000
C      -3.283000   -2.672000   -0.384000
C      -4.593000   -2.606000    0.084000
H      -5.147000   -3.534000    0.213000
C      -5.231000   -1.403000    0.444000
C      -4.503000   -0.233000    0.274000
H      -4.944000    0.715000    0.570000
C      -3.185000   -0.215000   -0.234000
C      -2.536000    1.112000   -0.404000
C      -3.315000    2.254000   -0.571000
H      -4.390000    2.141000   -0.685000
C      -2.744000    3.558000   -0.595000
C      -3.654000    4.778000   -0.768000
C      -1.372000    3.643000   -0.441000
H      -0.875000    4.610000   -0.425000
C      -0.584000    2.476000   -0.319000
C       0.842000    2.476000   -0.158000
C       1.626000    3.642000   -0.068000
H       1.134000    4.612000   -0.119000
C       3.005000    3.562000    0.067000
C       3.855000    4.839000    0.133000
C       3.570000    2.268000    0.131000
H       4.646000    2.157000    0.192000
C       2.780000    1.111000    0.079000
C       3.433000   -0.220000    0.168000
C       4.721000   -0.289000    0.741000
H       5.111000    0.602000    1.230000
C       5.506000   -1.437000    0.730000
C       4.972000   -2.562000    0.074000
H       5.581000   -3.458000    0.004000
C       3.692000   -2.588000   -0.478000
C       2.854000   -1.423000   -0.363000
C      -2.612000   -4.033000   -0.648000
C      -1.509000   -4.238000    0.411000
H      -0.812000   -3.393000    0.417000
H      -0.942000   -5.162000    0.209000
H      -1.958000   -4.329000    1.413000
C      -3.604000   -5.204000   -0.524000
H      -4.034000   -5.282000    0.485000
H      -3.076000   -6.149000   -0.729000
H      -4.432000   -5.120000   -1.245000
C      -2.009000   -4.104000   -2.069000
H      -2.787000   -3.925000   -2.829000
H      -1.588000   -5.107000   -2.248000
H      -1.214000   -3.364000   -2.203000
C      -6.651000   -1.431000    1.028000
C      -7.169000   -0.022000    1.355000
H      -6.539000    0.480000    2.105000
H      -8.189000   -0.085000    1.764000
H      -7.207000    0.616000    0.458000
C      -6.652000   -2.260000    2.331000
H      -6.320000   -3.294000    2.154000
H      -7.665000   -2.301000    2.765000
H      -5.977000   -1.812000    3.077000
C      -7.615000   -2.079000    0.011000
H      -7.639000   -1.499000   -0.926000
H      -8.639000   -2.118000    0.417000
H      -7.313000   -3.108000   -0.236000
C       6.889000   -1.434000    1.403000
C       7.774000   -0.339000    0.771000
H       7.911000   -0.523000   -0.307000
H       8.770000   -0.321000    1.245000
H       7.330000    0.660000    0.888000
C       6.726000   -1.145000    2.910000
H       6.246000   -0.170000    3.084000
H       7.707000   -1.132000    3.414000
H       6.103000   -1.917000    3.391000
C       7.610000   -2.782000    1.248000
H       7.041000   -3.605000    1.708000
H       8.594000   -2.739000    1.743000
H       7.780000   -3.035000    0.190000
C       3.168000   -3.845000   -1.200000
C       1.980000   -4.440000   -0.419000
H       2.293000   -4.743000    0.593000
H       1.586000   -5.333000   -0.934000
H       1.174000   -3.706000   -0.329000
C       2.719000   -3.480000   -2.633000
H       1.929000   -2.719000   -2.615000
H       2.337000   -4.376000   -3.151000
H       3.569000   -3.090000   -3.216000
C       4.245000   -4.937000   -1.320000
H       5.131000   -4.586000   -1.872000
H       3.829000   -5.798000   -1.868000
H       4.577000   -5.303000   -0.336000
O      -1.297000   -1.506000   -0.976000
C       0.293000    0.176000   -2.550000
O      -0.508000   -0.630000   -3.315000
O       0.982000    1.001000   -3.124000
C      -0.739000    0.034000    2.239000
O      -0.093000   -0.833000    1.628000
N      -1.861000   -0.192000    2.926000
H      -0.417000    1.092000    2.250000
C      -2.449000   -1.521000    2.992000
C      -2.614000    0.898000    3.519000
H      -2.075000    1.844000    3.377000
H      -2.763000    0.728000    4.597000
H      -3.601000    0.978000    3.036000
H      -2.588000   -1.818000    4.043000
H      -1.782000   -2.226000    2.488000
H      -3.424000   -1.526000    2.483000
H      -0.997000   -1.168000   -2.647000
C       3.412000    5.679000    1.350000
C       3.647000    5.658000   -1.158000
C       5.354000    4.532000    0.276000
C      -4.682000    4.813000    0.384000
C      -4.399000    4.669000   -2.115000
C      -2.863000    6.094000   -0.754000
H       3.549000    5.113000    2.286000
H       2.353000    5.967000    1.281000
H       4.010000    6.602000    1.417000
H       5.736000    3.956000   -0.581000
H       5.569000    3.963000    1.193000
H       5.922000    5.473000    0.326000
H       2.593000    5.947000   -1.290000
H       3.952000    5.077000   -2.043000
H       4.248000    6.581000   -1.129000
H      -2.125000    6.134000   -1.570000
H      -2.328000    6.237000    0.198000
H      -3.551000    6.944000   -0.882000
H      -4.174000    4.893000    1.358000
H      -5.306000    3.907000    0.401000
H      -5.352000    5.681000    0.274000
H      -5.013000    3.757000   -2.169000
H      -3.687000    4.648000   -2.955000
H      -5.069000    5.533000   -2.255000
129
Cr_snow_CO2H_DMF_S_2_C_m1    E(UB3LYP) -3531.102308
Cr      0.162000   -0.263000   -0.528000
O       1.612000   -1.504000   -0.748000
N      -1.203000    1.223000   -0.308000
N       1.451000    1.219000   -0.046000
C      -2.548000   -1.446000   -0.552000
C      -3.284000   -2.669000   -0.396000
C      -4.594000   -2.608000    0.076000
H      -5.144000   -3.538000    0.203000
C      -5.236000   -1.408000    0.436000
C      -4.512000   -0.235000    0.267000
H      -4.955000    0.713000    0.560000
C      -3.194000   -0.214000   -0.238000
C      -2.548000    1.118000   -0.397000
C      -3.331000    2.264000   -0.574000
H      -4.405000    2.158000   -0.699000
C      -2.738000    3.561000   -0.599000
C      -3.635000    4.790000   -0.784000
C      -1.369000    3.642000   -0.443000
H      -0.868000    4.606000   -0.442000
C      -0.583000    2.465000   -0.298000
C       0.838000    2.462000   -0.131000
C       1.629000    3.638000   -0.052000
H       1.137000    4.608000   -0.101000
C       3.006000    3.557000    0.072000
C       3.852000    4.838000    0.133000
C       3.586000    2.268000    0.135000
H       4.663000    2.160000    0.183000
C       2.786000    1.109000    0.094000
C       3.436000   -0.228000    0.180000
C       4.725000   -0.297000    0.747000
H       5.117000    0.597000    1.232000
C       5.509000   -1.446000    0.734000
C       4.973000   -2.567000    0.075000
H       5.581000   -3.464000    0.001000
C       3.692000   -2.591000   -0.476000
C       2.855000   -1.428000   -0.355000
C      -2.609000   -4.029000   -0.660000
C      -1.505000   -4.229000    0.401000
H      -0.811000   -3.381000    0.407000
H      -0.936000   -5.151000    0.200000
H      -1.955000   -4.320000    1.403000
C      -3.597000   -5.202000   -0.534000
H      -4.027000   -5.280000    0.476000
H      -3.067000   -6.146000   -0.738000
H      -4.426000   -5.122000   -1.255000
C      -2.005000   -4.100000   -2.080000
H      -2.783000   -3.920000   -2.840000
H      -1.586000   -5.104000   -2.258000
H      -1.209000   -3.362000   -2.214000
C      -6.657000   -1.443000    1.020000
C      -7.179000   -0.036000    1.348000
H      -6.551000    0.468000    2.099000
H      -8.200000   -0.102000    1.757000
H      -7.219000    0.604000    0.452000
C      -6.656000   -2.273000    2.321000
H      -6.320000   -3.305000    2.144000
H      -7.669000   -2.318000    2.754000
H      -5.983000   -1.823000    3.069000
C      -7.617000   -2.092000    0.001000
H      -7.643000   -1.511000   -0.935000
H      -8.641000   -2.135000    0.406000
H      -7.312000   -3.119000   -0.248000
C       6.894000   -1.445000    1.402000
C       7.779000   -0.352000    0.766000
H       7.912000   -0.537000   -0.312000
H       8.775000   -0.335000    1.237000
H       7.336000    0.648000    0.884000
C       6.735000   -1.155000    2.909000
H       6.257000   -0.179000    3.084000
H       7.717000   -1.143000    3.410000
H       6.113000   -1.926000    3.392000
C       7.612000   -2.795000    1.245000
H       7.043000   -3.616000    1.706000
H       8.597000   -2.753000    1.738000
H       7.779000   -3.048000    0.187000
C       3.168000   -3.844000   -1.205000
C       1.979000   -4.444000   -0.429000
H       2.291000   -4.752000    0.583000
H       1.587000   -5.335000   -0.948000
H       1.173000   -3.711000   -0.336000
C       2.720000   -3.471000   -2.637000
H       1.929000   -2.712000   -2.616000
H       2.340000   -4.365000   -3.160000
H       3.571000   -3.077000   -3.217000
C       4.245000   -4.936000   -1.330000
H       5.131000   -4.582000   -1.880000
H       3.830000   -5.793000   -1.883000
H       4.577000   -5.307000   -0.348000
O      -1.304000   -1.496000   -0.995000
C       0.309000    0.197000   -2.549000
O      -0.460000   -0.631000   -3.318000
O       0.994000    1.031000   -3.111000
C      -0.777000    0.064000    2.257000
O      -0.126000   -0.782000    1.621000
N      -1.889000   -0.192000    2.948000
H      -0.468000    1.126000    2.285000
C      -2.458000   -1.530000    2.990000
C      -2.648000    0.874000    3.576000
H      -2.121000    1.830000    3.453000
H      -2.783000    0.675000    4.651000
H      -3.641000    0.954000    3.105000
H      -2.585000   -1.851000    4.035000
H      -1.786000   -2.215000    2.466000
H      -3.437000   -1.536000    2.488000
H      -0.963000   -1.166000   -2.657000
C       3.420000    5.670000    1.359000
C       3.624000    5.661000   -1.152000
C       5.355000    4.539000    0.256000
C      -4.669000    4.839000    0.362000
C      -4.373000    4.680000   -2.135000
C      -2.835000    6.100000   -0.772000
H       3.568000    5.100000    2.290000
H       2.360000    5.957000    1.302000
H       4.017000    6.595000    1.425000
H       5.729000    3.969000   -0.607000
H       5.584000    3.969000    1.169000
H       5.918000    5.484000    0.302000
H       2.569000    5.949000   -1.269000
H       3.919000    5.084000   -2.043000
H       4.225000    6.585000   -1.128000
H      -2.094000    6.132000   -1.585000
H      -2.303000    6.244000    0.181000
H      -3.516000    6.954000   -0.907000
H      -4.165000    4.918000    1.338000
H      -5.301000    3.938000    0.379000
H      -5.330000    5.713000    0.245000
H      -4.996000    3.775000   -2.187000
H      -3.655000    4.646000   -2.970000
H      -5.032000    5.551000   -2.284000
140
Cr_snow_CO2H_DBTD_S_onehalf_C_m2    E(UB3LYP) -4293.036934
Cr      0.043000   -0.571000   -1.063000
O       1.541000   -1.775000   -1.414000
N      -1.320000    0.893000   -0.916000
N       1.294000    0.965000   -0.834000
C      -2.617000   -1.806000   -0.745000
C      -3.276000   -2.999000   -0.288000
C      -4.576000   -2.904000    0.201000
H      -5.069000   -3.809000    0.553000
C      -5.282000   -1.689000    0.293000
C      -4.616000   -0.545000   -0.122000
H      -5.098000    0.419000    0.004000
C      -3.301000   -0.559000   -0.633000
C      -2.679000    0.752000   -0.959000
C      -3.482000    1.858000   -1.226000
H      -4.555000    1.717000   -1.317000
C      -2.941000    3.168000   -1.349000
C      -3.884000    4.357000   -1.559000
C      -1.569000    3.293000   -1.235000
H      -1.092000    4.267000   -1.305000
C      -0.754000    2.154000   -1.044000
C       0.677000    2.193000   -0.978000
C       1.449000    3.376000   -1.046000
H       0.935000    4.329000   -1.147000
C       2.830000    3.319000   -0.994000
C       3.728000    4.558000   -1.093000
C       3.422000    2.037000   -0.838000
H       4.505000    1.945000   -0.812000
C       2.647000    0.883000   -0.725000
C       3.304000   -0.427000   -0.488000
C       4.554000   -0.425000    0.159000
H       4.911000    0.520000    0.567000
C       5.323000   -1.572000    0.339000
C       4.814000   -2.764000   -0.206000
H       5.410000   -3.669000   -0.119000
C       3.573000   -2.850000   -0.840000
C       2.747000   -1.675000   -0.925000
C      -2.524000   -4.344000   -0.265000
C      -1.360000   -4.223000    0.742000
H      -0.702000   -3.383000    0.496000
H      -0.765000   -5.151000    0.759000
H      -1.754000   -4.053000    1.758000
C      -3.422000   -5.505000    0.197000
H      -3.798000   -5.359000    1.221000
H      -2.838000   -6.439000    0.192000
H      -4.288000   -5.649000   -0.469000
C      -1.990000   -4.715000   -1.666000
H      -2.824000   -4.807000   -2.383000
H      -1.471000   -5.687000   -1.627000
H      -1.293000   -3.957000   -2.036000
C      -6.694000   -1.664000    0.898000
C      -7.320000   -0.261000    0.848000
H      -6.741000    0.468000    1.435000
H      -8.338000   -0.291000    1.268000
H      -7.392000    0.114000   -0.184000
C      -6.620000   -2.109000    2.375000
H      -6.213000   -3.128000    2.468000
H      -7.621000   -2.102000    2.837000
H      -5.970000   -1.434000    2.953000
C      -7.613000   -2.628000    0.120000
H      -7.689000   -2.327000   -0.937000
H      -8.628000   -2.628000    0.550000
H      -7.238000   -3.662000    0.150000
C       6.646000   -1.499000    1.118000
C       7.580000   -0.453000    0.474000
H       7.810000   -0.725000   -0.569000
H       8.530000   -0.384000    1.028000
H       7.125000    0.549000    0.467000
C       6.353000   -1.083000    2.576000
H       5.859000   -0.101000    2.620000
H       7.285000   -1.020000    3.163000
H       5.689000   -1.814000    3.064000
C       7.381000   -2.848000    1.140000
H       6.783000   -3.631000    1.631000
H       8.326000   -2.751000    1.698000
H       7.626000   -3.194000    0.124000
C       3.081000   -4.181000   -1.441000
C       1.801000   -4.647000   -0.719000
H       1.993000   -4.792000    0.357000
H       1.452000   -5.609000   -1.132000
H       1.004000   -3.907000   -0.830000
C       2.783000   -3.994000   -2.946000
H       2.020000   -3.220000   -3.095000
H       2.420000   -4.938000   -3.384000
H       3.696000   -3.699000   -3.488000
C       4.128000   -5.301000   -1.313000
H       5.072000   -5.045000   -1.819000
H       3.737000   -6.219000   -1.779000
H       4.357000   -5.535000   -0.262000
O      -1.410000   -1.900000   -1.270000
C      -0.060000   -0.287000   -3.124000
O      -0.920000   -1.166000   -3.732000
O       0.529000    0.507000   -3.840000
C      -3.263000    2.513000    2.846000
C      -3.646000    1.158000    2.643000
C      -2.678000    0.175000    2.478000
C      -1.330000    0.549000    2.531000
C      -0.911000    1.908000    2.753000
C      -1.923000    2.881000    2.897000
H      -4.703000    0.891000    2.597000
H      -2.962000   -0.863000    2.294000
H      -1.650000    3.927000    3.057000
C       1.188000    0.770000    2.664000
C       2.580000    0.639000    2.744000
C       3.341000    1.773000    2.996000
C       2.707000    3.037000    3.163000
C       1.326000    3.165000    3.079000
C       0.518000    2.034000    2.831000
H       3.055000   -0.332000    2.598000
H       4.429000    1.698000    3.056000
H       0.859000    4.144000    3.211000
S       0.044000   -0.519000    2.386000
O       0.191000   -1.155000    1.015000
O       0.079000   -1.602000    3.410000
H       3.318000    3.921000    3.363000
H      -4.036000    3.277000    2.961000
H      -1.302000   -1.668000   -2.972000
C      -4.859000    4.442000   -0.364000
C      -4.686000    4.153000   -2.861000
C      -3.123000    5.687000   -1.659000
C       2.912000    5.854000   -1.210000
C       4.628000    4.431000   -2.341000
C       4.611000    4.651000    0.169000
H      -5.279000    3.227000   -2.834000
H      -4.012000    4.098000   -3.731000
H      -5.383000    4.993000   -3.020000
H      -4.306000    4.575000    0.580000
H      -5.466000    3.529000   -0.269000
H      -5.547000    5.294000   -0.486000
H      -2.418000    5.689000   -2.504000
H      -2.555000    5.900000   -0.740000
H      -3.833000    6.514000   -1.812000
H       2.261000    6.003000   -0.335000
H       2.281000    5.859000   -2.111000
H       3.592000    6.718000   -1.273000
H       4.019000    4.371000   -3.257000
H       5.261000    3.532000   -2.295000
H       5.292000    5.307000   -2.426000
H       5.252000    3.765000    0.285000
H       3.989000    4.734000    1.073000
H       5.266000    5.536000    0.115000
140
Cr_snow_CO2H_DBTD_S_threehalves_C_m2    E(UB3LYP) -4293.039661
24      -0.033707000      0.620310000     -0.900869000
8       -1.505575000      1.848482000     -1.254424000
7        1.318757000     -0.853681000     -0.720516000
7       -1.302443000     -0.902085000     -0.639143000
6        2.641647000      1.843944000     -0.661263000
6        3.327460000      3.042773000     -0.261777000
6        4.644985000      2.948457000      0.180078000
1        5.159110000      3.857862000      0.486020000
6        5.340574000      1.727834000      0.283538000
6        4.646880000      0.579561000     -0.070877000
1        5.120188000     -0.387154000      0.066428000
6        3.314325000      0.592769000     -0.537178000
6        2.674494000     -0.721243000     -0.817920000
6        3.462356000     -1.831174000     -1.106555000
1        4.530839000     -1.693794000     -1.249060000
6        2.908266000     -3.137718000     -1.202195000
6        3.819625000     -4.324408000     -1.533120000
6        1.544133000     -3.254527000     -1.020285000
1        1.058391000     -4.225873000     -1.066786000
6        0.740344000     -2.110665000     -0.808863000
6       -0.691974000     -2.136882000     -0.749289000
6       -1.475222000     -3.309588000     -0.853100000
1       -0.967111000     -4.267951000     -0.922530000
6       -2.855024000     -3.238020000     -0.890613000
6       -3.748780000     -4.461551000     -1.128206000
6       -3.439990000     -1.948879000     -0.773363000
1       -4.519844000     -1.839605000     -0.823067000
6       -2.657968000     -0.806197000     -0.614417000
6       -3.315208000      0.509587000     -0.408002000
6       -4.592581000      0.516360000      0.181615000
1       -4.973952000     -0.429161000      0.564560000
6       -5.359939000      1.668190000      0.335459000
6       -4.817285000      2.860784000     -0.175628000
1       -5.407805000      3.770236000     -0.106941000
6       -3.548187000      2.938759000     -0.753100000
6       -2.730514000      1.756213000     -0.813282000
6        2.584653000      4.392158000     -0.239479000
6        1.462447000      4.297058000      0.817361000
1        0.794888000      3.451900000      0.616209000
1        0.868216000      5.225329000      0.837143000
1        1.900204000      4.151609000      1.819017000
6        3.505845000      5.557783000      0.161958000
1        3.923624000      5.430751000      1.172404000
1        2.926321000      6.494368000      0.161356000
1        4.344238000      5.683284000     -0.541627000
6        1.996890000      4.738309000     -1.625085000
1        2.801355000      4.809504000     -2.376355000
1        1.485063000      5.714150000     -1.585449000
1        1.281073000      3.977058000     -1.950027000
6        6.774731000      1.704005000      0.832930000
6        7.373521000      0.288789000      0.824262000
1        6.801988000     -0.400643000      1.464330000
1        8.406288000      0.316950000      1.205627000
1        7.400593000     -0.135071000     -0.191578000
6        6.771008000      2.217533000      2.288861000
1        6.383707000      3.245775000      2.353430000
1        7.791007000      2.214201000      2.708111000
1        6.136758000      1.578115000      2.923568000
6        7.676848000      2.614176000     -0.026308000
1        7.704668000      2.262403000     -1.070010000
1        8.708763000      2.616942000      0.362005000
1        7.318853000      3.654755000     -0.030919000
6       -6.718460000      1.595344000      1.050793000
6       -7.636393000      0.584390000      0.331670000
1       -7.813338000      0.891781000     -0.711437000
1       -8.613137000      0.514005000      0.838820000
1       -7.194538000     -0.423428000      0.315173000
6       -6.500681000      1.132202000      2.507432000
1       -6.021000000      0.142502000      2.545973000
1       -7.460551000      1.064136000      3.046406000
1       -5.852517000      1.839971000      3.048517000
6       -7.432174000      2.955761000      1.078751000
1       -6.841917000      3.715107000      1.614522000
1       -8.400629000      2.860544000      1.594682000
1       -7.629487000      3.332771000      0.063141000
6       -3.015757000      4.268970000     -1.320583000
6       -1.763427000      4.714043000     -0.539649000
1       -2.000345000      4.855010000      0.527947000
1       -1.383794000      5.673497000     -0.930434000
1       -0.971548000      3.964444000     -0.622271000
6       -2.654244000      4.091283000     -2.812714000
1       -1.896684000      3.307575000     -2.935849000
1       -2.258973000      5.034946000     -3.225523000
1       -3.547208000      3.814817000     -3.397491000
6       -4.054793000      5.399290000     -1.228071000
1       -4.978767000      5.159442000     -1.777555000
1       -3.634255000      6.317664000     -1.667476000
1       -4.327425000      5.627262000     -0.185719000
8        1.418184000      1.938777000     -1.148125000
6        0.038565000      0.300386000     -2.959540000
8        0.873394000      1.187681000     -3.592347000
8       -0.553609000     -0.506172000     -3.658125000
6        3.183070000     -2.856579000      2.447536000
6        3.621495000     -1.505004000      2.461049000
6        2.689786000     -0.472864000      2.426963000
6        1.334124000     -0.800379000      2.360322000
6        0.859927000     -2.156300000      2.358328000
6        1.834937000     -3.177987000      2.395048000
1        4.687688000     -1.274767000      2.497127000
1        3.009240000      0.570757000      2.430031000
1        1.521958000     -4.225329000      2.388363000
6       -1.200739000     -0.948850000      2.461344000
6       -2.578991000     -0.785045000      2.616585000
6       -3.378466000     -1.919804000      2.704676000
6       -2.783905000     -3.210294000      2.659208000
6       -1.413250000     -3.369149000      2.515659000
6       -0.571242000     -2.240814000      2.414672000
1       -3.019701000      0.213189000      2.646085000
1       -4.460495000     -1.818939000      2.810936000
1       -0.980046000     -4.372392000      2.484610000
16      -0.004730000      0.330205000      2.422917000
8       -0.116288000      1.220900000      1.198227000
8        0.001705000      1.188779000      3.641229000
1       -3.418613000     -4.095163000      2.744363000
1        3.924717000     -3.657853000      2.480631000
1        1.265413000      1.698771000     -2.843061000
6        4.982362000     -4.399472000     -0.521931000
6        4.395229000     -4.126377000     -2.952525000
6        3.062948000     -5.660387000     -1.494642000
6       -2.975295000     -5.778854000     -0.962867000
6       -4.296524000     -4.385645000     -2.570809000
6       -4.934564000     -4.473009000     -0.142616000
1        4.974365000     -3.193358000     -3.025635000
1        3.585981000     -4.081463000     -3.698581000
1        5.063618000     -4.961497000     -3.219745000
1        4.600653000     -4.562990000      0.496347000
1        5.577958000     -3.474694000     -0.512512000
1        5.658217000     -5.232046000     -0.776630000
1        2.252398000     -5.692354000     -2.238655000
1        2.622829000     -5.844547000     -0.502328000
1        3.753096000     -6.488989000     -1.717371000
1       -2.530217000     -5.857312000      0.041278000
1       -2.166804000     -5.876290000     -1.702981000
1       -3.655318000     -6.633595000     -1.102641000
1       -3.472547000     -4.397558000     -3.301682000
1       -4.874888000     -3.462234000     -2.728166000
1       -4.957620000     -5.242587000     -2.782168000
1       -5.568504000     -3.580671000     -0.248203000
1       -4.578235000     -4.511502000      0.896437000
1       -5.569907000     -5.354828000     -0.324298000
178
Cr_snow_CO2H_28MesDBTD_S_onehalf_C_m2    E(UB3LYP) -4990.648419
Cr     -0.773000   -1.706000    1.232000
O      -2.206000   -3.046000    1.122000
N       0.429000   -0.156000    1.674000
N      -2.148000   -0.255000    1.223000
C       2.054000   -2.615000    1.068000
C       2.934000   -3.627000    0.552000
C       4.292000   -3.341000    0.433000
H       4.956000   -4.114000    0.051000
C       4.855000   -2.096000    0.776000
C       3.980000   -1.118000    1.227000
H       4.370000   -0.129000    1.447000
C       2.594000   -1.334000    1.394000
C       1.775000   -0.210000    1.928000
C       2.383000    0.801000    2.670000
H       3.436000    0.706000    2.919000
C       1.662000    1.937000    3.137000
C       2.365000    2.991000    3.999000
C       0.321000    2.002000    2.805000
H      -0.291000    2.840000    3.127000
C      -0.298000    0.957000    2.086000
C      -1.701000    0.923000    1.785000
C      -2.600000    1.986000    2.011000
H      -2.224000    2.907000    2.451000
C      -3.941000    1.867000    1.677000
C      -4.922000    3.015000    1.960000
C      -4.355000    0.644000    1.097000
H      -5.397000    0.488000    0.838000
C      -3.446000   -0.391000    0.854000
C      -3.896000   -1.628000    0.171000
C      -4.985000   -1.535000   -0.715000
H      -5.386000   -0.543000   -0.927000
C      -5.543000   -2.639000   -1.356000
C      -4.992000   -3.894000   -1.044000
H      -5.424000   -4.778000   -1.506000
C      -3.900000   -4.064000   -0.190000
C      -3.282000   -2.906000    0.396000
C       2.374000   -4.996000    0.119000
C       1.418000   -4.789000   -1.076000
H       0.658000   -4.030000   -0.860000
H       0.910000   -5.733000   -1.331000
H       1.991000   -4.473000   -1.963000
C       3.484000   -5.958000   -0.339000
H       4.046000   -5.566000   -1.200000
H       3.032000   -6.914000   -0.648000
H       4.203000   -6.175000    0.468000
C       1.633000   -5.689000    1.285000
H       2.310000   -5.823000    2.145000
H       1.286000   -6.688000    0.970000
H       0.767000   -5.104000    1.609000
C       6.373000   -1.879000    0.657000
C       6.801000   -0.501000    1.185000
H       6.349000    0.314000    0.604000
H       7.894000   -0.393000    1.104000
H       6.526000   -0.367000    2.243000
C       6.818000   -1.986000   -0.817000
H       6.505000   -2.940000   -1.267000
H       7.916000   -1.920000   -0.896000
H       6.390000   -1.168000   -1.413000
C       7.105000   -2.957000    1.485000
H       6.802000   -2.908000    2.543000
H       8.196000   -2.810000    1.433000
H       6.887000   -3.972000    1.119000
C      -6.684000   -2.444000   -2.368000
C      -7.874000   -1.735000   -1.688000
H      -8.260000   -2.337000   -0.850000
H      -8.697000   -1.578000   -2.405000
H      -7.586000   -0.750000   -1.290000
C      -6.178000   -1.575000   -3.539000
H      -5.845000   -0.585000   -3.192000
H      -6.974000   -1.420000   -4.286000
H      -5.324000   -2.058000   -4.042000
C      -7.185000   -3.780000   -2.940000
H      -6.388000   -4.319000   -3.474000
H      -8.002000   -3.597000   -3.655000
H      -7.572000   -4.441000   -2.149000
C      -3.331000   -5.465000    0.103000
C      -1.884000   -5.555000   -0.421000
H      -1.856000   -5.392000   -1.511000
H      -1.459000   -6.552000   -0.217000
H      -1.252000   -4.798000    0.052000
C      -3.347000   -5.732000    1.625000
H      -2.750000   -4.981000    2.155000
H      -2.934000   -6.732000    1.841000
H      -4.379000   -5.702000    2.013000
C      -4.149000   -6.579000   -0.571000
H      -5.198000   -6.585000   -0.236000
H      -3.712000   -7.558000   -0.315000
H      -4.141000   -6.492000   -1.669000
O       0.784000   -2.919000    1.265000
C      -0.909000   -1.967000    3.291000
O      -0.050000   -2.931000    3.755000
O      -1.633000   -1.421000    4.106000
C       3.700000    0.683000   -2.234000
C       3.534000   -0.737000   -2.274000
C       2.277000   -1.314000   -2.266000
C       1.153000   -0.479000   -2.220000
C       1.273000    0.949000   -2.132000
C       2.566000    1.498000   -2.156000
H       4.413000   -1.378000   -2.272000
H       2.161000   -2.397000   -2.269000
H       2.686000    2.583000   -2.116000
C      -1.093000    0.648000   -2.001000
C      -2.426000    1.051000   -1.844000
C      -2.699000    2.398000   -1.670000
C      -1.649000    3.370000   -1.654000
C      -0.328000    2.949000   -1.824000
C      -0.010000    1.592000   -1.995000
H      -3.227000    0.312000   -1.834000
H      -3.727000    2.718000   -1.503000
H       0.475000    3.690000   -1.813000
S      -0.510000   -0.988000   -2.142000
O      -0.779000   -1.852000   -0.924000
O      -1.009000   -1.709000   -3.347000
C       5.070000    1.264000   -2.244000
C       5.976000    0.944000   -3.290000
C       5.504000    2.114000   -1.198000
C       7.278000    1.454000   -3.257000
C       6.821000    2.598000   -1.204000
C       7.730000    2.276000   -2.216000
H       7.961000    1.206000   -4.075000
H       7.148000    3.238000   -0.379000
C      -1.967000    4.804000   -1.413000
C      -2.846000    5.502000   -2.281000
C      -1.421000    5.480000   -0.295000
C      -3.165000    6.837000   -2.011000
C      -1.772000    6.818000   -0.061000
C      -2.643000    7.517000   -0.901000
H      -3.837000    7.367000   -2.693000
H      -1.357000    7.324000    0.816000
C       4.608000    2.504000   -0.048000
H       3.980000    3.377000   -0.294000
H       3.922000    1.697000    0.238000
H       5.208000    2.778000    0.830000
C       9.151000    2.778000   -2.189000
H       9.286000    3.570000   -1.437000
H       9.856000    1.964000   -1.945000
H       9.456000    3.179000   -3.169000
C       5.565000    0.086000   -4.464000
H       5.613000   -0.988000   -4.225000
H       4.530000    0.292000   -4.774000
H       6.231000    0.261000   -5.322000
C      -0.495000    4.795000    0.680000
H      -0.729000    3.729000    0.783000
H       0.559000    4.856000    0.360000
H      -0.559000    5.266000    1.672000
C      -3.427000    4.845000   -3.510000
H      -2.681000    4.219000   -4.023000
H      -4.272000    4.182000   -3.262000
H      -3.797000    5.601000   -4.218000
C      -3.012000    8.955000   -0.636000
H      -2.561000    9.322000    0.298000
H      -2.673000    9.612000   -1.455000
H      -4.104000    9.082000   -0.559000
H       0.449000   -3.195000    2.946000
C       3.583000    3.557000    3.241000
C       2.844000    2.328000    5.309000
C       1.433000    4.159000    4.356000
C      -4.343000    4.351000    1.452000
C      -5.146000    3.105000    3.485000
C      -6.280000    2.792000    1.274000
H      -4.201000    3.304000    4.013000
H      -5.560000    2.162000    3.876000
H      -5.851000    3.917000    3.727000
H      -4.149000    4.317000    0.370000
H      -3.396000    4.608000    1.946000
H      -5.052000    5.171000    1.650000
H      -6.794000    1.898000    1.657000
H      -6.167000    2.682000    0.184000
H      -6.936000    3.656000    1.461000
H       0.561000    3.823000    4.937000
H       1.066000    4.673000    3.455000
H       1.977000    4.896000    4.966000
H       3.541000    1.499000    5.111000
H       1.991000    1.925000    5.877000
H       3.365000    3.062000    5.945000
H       3.273000    4.027000    2.295000
H       4.314000    2.771000    3.003000
H       4.095000    4.318000    3.852000
178
Cr_snow_CO2H_28MesDBTD_S_threehalves_C_m2    E(UB3LYP) -4990.648392
24      -0.771520000     -1.705196000      1.226843000
8       -2.205100000     -3.044295000      1.118066000
7        0.430425000     -0.157245000      1.672169000
7       -2.146016000     -0.254030000      1.219787000
6        2.053880000     -2.615365000      1.062552000
6        2.934026000     -3.627048000      0.545272000
6        4.292039000     -3.341325000      0.427211000
1        4.955759000     -4.114091000      0.043579000
6        4.856106000     -2.098321000      0.772778000
6        3.981494000     -1.120606000      1.226436000
1        4.372136000     -0.132573000      1.449209000
6        2.594751000     -1.335759000      1.391507000
6        1.776518000     -0.212399000      1.926963000
6        2.383875000      0.797451000      2.671334000
1        3.437140000      0.700808000      2.920894000
6        1.663538000      1.933573000      3.139081000
6        2.366859000      2.985518000      4.002286000
6        0.323728000      1.999300000      2.805449000
1       -0.288077000      2.837248000      3.128305000
6       -0.296070000      0.955997000      2.085169000
6       -1.698868000      0.922293000      1.785009000
6       -2.598221000      1.984052000      2.015999000
1       -2.222510000      2.904045000      2.458869000
6       -3.938931000      1.866669000      1.681326000
6       -4.919255000      3.014081000      1.967547000
6       -4.352625000      0.645700000      1.097539000
1       -5.394814000      0.489835000      0.838634000
6       -3.444360000     -0.389159000      0.851397000
6       -3.895587000     -1.626247000      0.168637000
6       -4.985876000     -1.532714000     -0.715055000
1       -5.387296000     -0.540769000     -0.926329000
6       -5.546839000     -2.636814000     -1.353677000
6       -4.995863000     -3.892562000     -1.042080000
1       -5.429673000     -4.775944000     -1.502342000
6       -3.902297000     -4.062162000     -0.189591000
6       -3.281700000     -2.904573000      0.393794000
6        2.372960000     -4.995460000      0.110255000
6        1.415588000     -4.787633000     -1.083518000
1        0.655696000     -4.028604000     -0.864918000
1        0.907278000     -5.731539000     -1.337870000
1        1.986789000     -4.470380000     -1.970996000
6        3.482859000     -5.957152000     -0.350330000
1        4.043580000     -5.563032000     -1.211758000
1        3.029889000     -6.911813000     -0.660977000
1        4.201881000     -6.175314000      0.455099000
6        1.633762000     -5.690051000      1.276242000
1        2.312024000     -5.824807000      2.135371000
1        1.285860000     -6.687781000      0.961010000
1        0.768549000     -5.104845000      1.602273000
6        6.374297000     -1.881344000      0.655382000
6        6.802596000     -0.504452000      1.185726000
1        6.351019000      0.311771000      0.606008000
1        7.896040000     -0.397734000      1.106584000
1        6.527210000     -0.372389000      2.243719000
6        6.820168000     -1.986188000     -0.818235000
1        6.506765000     -2.939968000     -1.269782000
1        7.918190000     -1.920504000     -0.895885000
1        6.392806000     -1.166911000     -1.413604000
6        7.104353000     -2.961650000      1.482241000
1        6.801458000     -2.914258000      2.540521000
1        8.195975000     -2.815417000      1.430974000
1        6.885879000     -3.975451000      1.114361000
6       -6.689981000     -2.442398000     -2.362545000
6       -7.877893000     -1.732314000     -1.679824000
1       -8.261654000     -2.333867000     -0.840359000
1       -8.702671000     -1.576156000     -2.394952000
1       -7.588228000     -0.747425000     -1.283242000
6       -6.186952000     -1.573879000     -3.536053000
1       -5.852024000     -0.584184000     -3.189676000
1       -6.985924000     -1.418670000     -4.280340000
1       -5.335529000     -2.057537000     -4.041078000
6       -7.192541000     -3.777912000     -2.932536000
1       -6.396943000     -4.317761000     -3.468817000
1       -8.011784000     -3.595831000     -3.645765000
1       -7.578493000     -4.439027000     -2.141070000
6       -3.333610000     -5.463267000      0.103560000
6       -1.887641000     -5.555572000     -0.423680000
1       -1.861873000     -5.394858000     -1.513970000
1       -1.462858000     -6.552913000     -0.218825000
1       -1.253916000     -4.797790000      0.046739000
6       -3.346649000     -5.729331000      1.625542000
1       -2.746757000     -4.978249000      2.153831000
1       -2.934473000     -6.729564000      1.841827000
1       -4.377353000     -5.697344000      2.016116000
6       -4.153690000     -6.577831000     -0.567701000
1       -5.202396000     -6.581732000     -0.230569000
1       -3.717313000     -7.556228000     -0.311463000
1       -4.148698000     -6.491922000     -1.665540000
8        0.783797000     -2.918472000      1.258232000
6       -0.907509000     -1.967710000      3.285005000
8       -0.049378000     -2.933430000      3.747992000
8       -1.631887000     -1.422007000      4.100565000
6        3.701696000      0.685095000     -2.226855000
6        3.536598000     -0.735147000     -2.268236000
6        2.280143000     -1.312532000     -2.257015000
6        1.155953000     -0.478089000     -2.205475000
6        1.275065000      0.949099000     -2.120038000
6        2.567663000      1.499382000     -2.146674000
1        4.415946000     -1.375527000     -2.268450000
1        2.165148000     -2.395473000     -2.261309000
1        2.687088000      2.584180000     -2.106877000
6       -1.091547000      0.647571000     -1.992738000
6       -2.425545000      1.050270000     -1.843851000
6       -2.699126000      2.396888000     -1.673983000
6       -1.650586000      3.369739000     -1.655131000
6       -0.327930000      2.949059000     -1.819679000
6       -0.009040000      1.591576000     -1.986055000
1       -3.226550000      0.311075000     -1.836958000
1       -3.728412000      2.717166000     -1.510572000
1        0.474538000      3.690294000     -1.808586000
16      -0.507845000     -0.988251000     -2.141098000
8       -0.786955000     -1.861683000     -0.932354000
8       -0.998010000     -1.698873000     -3.356017000
6        5.071736000      1.266179000     -2.238452000
6        5.975303000      0.948439000     -3.287330000
6        5.508001000      2.115325000     -1.192380000
6        7.277594000      1.458584000     -3.255826000
6        6.824760000      2.600015000     -1.201012000
6        7.731126000      2.279774000     -2.215063000
1        7.959403000      1.211954000     -4.075658000
1        7.153059000      3.238828000     -0.375646000
6       -1.969324000      4.804165000     -1.415850000
6       -2.845888000      5.501574000     -2.286887000
6       -1.427154000      5.480940000     -0.297301000
6       -3.166127000      6.836641000     -2.018436000
6       -1.778595000      6.819155000     -0.065151000
6       -2.648131000      7.517111000     -0.907591000
1       -3.836485000      7.365978000     -2.702813000
1       -1.367205000      7.325478000      0.813314000
6        4.613201000      2.504285000     -0.040794000
1        3.986091000      3.378318000     -0.283858000
1        3.926720000      1.696606000      0.244619000
1        5.215051000      2.775894000      0.837112000
6        9.152740000      2.782128000     -2.190067000
1        9.288592000      3.573068000     -1.437837000
1        9.857620000      1.967875000     -1.948414000
1        9.454832000      3.184219000     -3.170480000
6        5.562622000      0.091720000     -4.461405000
1        5.612187000     -0.983219000     -4.223590000
1        4.527040000      0.296905000     -4.769071000
1        6.226255000      0.268135000     -5.320796000
6       -0.503290000      4.796236000      0.681013000
1       -0.738500000      3.730503000      0.784524000
1        0.551520000      4.855502000      0.363497000
1       -0.569252000      5.269084000      1.672285000
6       -3.423067000      4.842908000     -3.517782000
1       -2.675059000      4.217757000     -4.027898000
1       -4.268391000      4.179964000     -3.272470000
1       -3.791397000      5.598559000     -4.227172000
6       -3.017840000      8.955422000     -0.644257000
1       -2.570587000      9.322132000      0.291232000
1       -2.676302000      9.612267000     -1.462083000
1       -4.110770000      9.081439000     -0.571517000
1        0.449068000     -3.196762000      2.938172000
6        3.586949000      3.550688000      3.247484000
6        2.843250000      2.321416000      5.312470000
6        1.436058000      4.154500000      4.358307000
6       -4.343607000      4.348524000      1.452634000
6       -5.135299000      3.107551000      3.493425000
6       -6.280659000      2.789138000      1.289703000
1       -4.187699000      3.308681000      4.016407000
1       -5.547359000      2.165703000      3.889180000
1       -5.839695000      3.920130000      3.737264000
1       -4.155406000      4.312162000      0.370017000
1       -3.393500000      4.606805000      1.940786000
1       -5.051350000      5.169200000      1.652662000
1       -6.791805000      1.894332000      1.675679000
1       -6.173908000      2.678486000      0.199256000
1       -6.937519000      3.652164000      1.479543000
1        0.562450000      3.819480000      4.938109000
1        1.070697000      4.669844000      3.457021000
1        1.979542000      4.891353000      4.969696000
1        3.538839000      1.491719000      5.115274000
1        1.988331000      1.919203000      5.878743000
1        3.363997000      3.054502000      5.950161000
1        3.278710000      4.021709000      2.301242000
1        4.317190000      2.764341000      3.009731000
1        4.099127000      4.310614000      3.859710000
160
Cr_snow_CO2H_28PhDBTD_S_onehalf_C_m2    E(UB3LYP) -4754.896669
Cr      0.444000   -1.433000    0.853000
O      -0.968000   -2.734000    0.870000
N       1.756000    0.058000    0.983000
N      -0.871000    0.073000    0.955000
C       3.117000   -2.519000    0.269000
C       3.790000   -3.584000   -0.421000
C       5.049000   -3.338000   -0.968000
H       5.555000   -4.148000   -1.491000
C       5.691000   -2.086000   -0.913000
C       5.010000   -1.061000   -0.266000
H       5.440000   -0.062000   -0.243000
C       3.747000   -1.243000    0.337000
C       3.117000   -0.058000    0.975000
C       3.904000    0.967000    1.487000
H       4.980000    0.820000    1.542000
C       3.339000    2.200000    1.914000
C       4.251000    3.284000    2.498000
C       1.969000    2.340000    1.777000
H       1.480000    3.274000    2.042000
C       1.173000    1.261000    1.333000
C      -0.262000    1.285000    1.250000
C      -1.029000    2.443000    1.464000
H      -0.514000    3.380000    1.667000
C      -2.414000    2.391000    1.430000
C      -3.252000    3.645000    1.722000
C      -2.999000    1.131000    1.180000
H      -4.077000    1.049000    1.197000
C      -2.236000   -0.019000    0.944000
C      -2.926000   -1.327000    0.757000
C      -4.328000   -1.325000    0.566000
H      -4.817000   -0.370000    0.402000
C      -5.112000   -2.472000    0.554000
C      -4.444000   -3.699000    0.740000
H      -5.034000   -4.611000    0.762000
C      -3.065000   -3.798000    0.881000
C      -2.262000   -2.599000    0.835000
C       3.096000   -4.944000   -0.620000
C       1.843000   -4.721000   -1.495000
H       1.172000   -3.984000   -1.041000
H       1.299000   -5.669000   -1.639000
H       2.134000   -4.337000   -2.486000
C       3.998000   -5.959000   -1.343000
H       4.282000   -5.619000   -2.351000
H       3.456000   -6.911000   -1.457000
H       4.922000   -6.167000   -0.780000
C       2.696000   -5.574000    0.732000
H       3.588000   -5.742000    1.359000
H       2.212000   -6.551000    0.567000
H       2.004000   -4.925000    1.279000
C       7.061000   -1.894000   -1.581000
C       7.587000   -0.460000   -1.418000
H       6.915000    0.276000   -1.885000
H       8.572000   -0.366000   -1.901000
H       7.706000   -0.187000   -0.358000
C       6.948000   -2.198000   -3.090000
H       6.610000   -3.230000   -3.271000
H       7.924000   -2.072000   -3.587000
H       6.228000   -1.518000   -3.571000
C       8.082000   -2.859000   -0.942000
H       8.190000   -2.656000    0.135000
H       9.072000   -2.746000   -1.414000
H       7.774000   -3.910000   -1.058000
C      -6.629000   -2.416000    0.298000
C      -7.247000   -1.124000    0.866000
H      -7.066000   -1.044000    1.949000
H      -8.336000   -1.120000    0.699000
H      -6.844000   -0.219000    0.392000
C      -6.880000   -2.475000   -1.224000
H      -6.384000   -1.638000   -1.737000
H      -7.958000   -2.428000   -1.454000
H      -6.477000   -3.408000   -1.649000
C      -7.356000   -3.604000    0.957000
H      -7.065000   -4.568000    0.515000
H      -8.444000   -3.500000    0.822000
H      -7.149000   -3.649000    2.038000
C      -2.386000   -5.167000    1.080000
C      -1.480000   -5.478000   -0.129000
H      -2.078000   -5.539000   -1.054000
H      -0.969000   -6.446000    0.008000
H      -0.722000   -4.698000   -0.253000
C      -1.546000   -5.164000    2.377000
H      -0.778000   -4.382000    2.348000
H      -1.054000   -6.142000    2.514000
H      -2.192000   -4.988000    3.253000
C      -3.408000   -6.310000    1.201000
H      -4.094000   -6.164000    2.051000
H      -2.874000   -7.260000    1.363000
H      -4.014000   -6.425000    0.289000
O       1.946000   -2.744000    0.835000
C       0.505000   -1.567000    2.926000
O       1.403000   -2.506000    3.368000
O      -0.137000   -0.967000    3.773000
C       1.873000    3.524000   -1.382000
C       2.837000    2.483000   -1.575000
C       2.452000    1.199000   -1.921000
C       1.088000    0.931000   -2.102000
C       0.099000    1.948000   -1.941000
C       0.517000    3.230000   -1.581000
H       3.890000    2.684000   -1.381000
H       3.192000    0.403000   -2.012000
H      -0.233000    4.013000   -1.455000
C      -1.256000    0.054000   -2.473000
C      -2.462000   -0.635000   -2.666000
C      -3.654000    0.066000   -2.578000
C      -3.678000    1.467000   -2.282000
C      -2.454000    2.129000   -2.086000
C      -1.240000    1.452000   -2.166000
H      -2.463000   -1.707000   -2.877000
H      -4.590000   -0.467000   -2.745000
H      -2.446000    3.183000   -1.814000
S       0.353000   -0.618000   -2.440000
O       0.521000   -1.625000   -1.319000
O       0.804000   -1.237000   -3.716000
C       2.288000    4.873000   -0.954000
C       3.564000    5.388000   -1.269000
C       1.427000    5.695000   -0.194000
C       3.959000    6.657000   -0.843000
H       4.250000    4.791000   -1.872000
C       1.820000    6.965000    0.227000
H       0.446000    5.319000    0.099000
C       3.092000    7.456000   -0.092000
H       4.954000    7.027000   -1.106000
H       1.133000    7.570000    0.824000
H       3.403000    8.448000    0.245000
C      -4.948000    2.197000   -2.122000
C      -6.135000    1.527000   -1.752000
C      -5.028000    3.598000   -2.295000
C      -7.327000    2.219000   -1.536000
H      -6.116000    0.449000   -1.602000
C      -6.219000    4.290000   -2.079000
H      -4.146000    4.153000   -2.616000
C      -7.380000    3.608000   -1.692000
H      -8.220000    1.665000   -1.233000
H      -6.243000    5.374000   -2.221000
H      -8.312000    4.152000   -1.520000
H       1.819000   -2.828000    2.530000
C       5.373000    3.623000    1.494000
C       4.881000    2.752000    3.803000
C       3.482000    4.575000    2.815000
C      -2.840000    4.790000    0.774000
C      -2.995000    4.083000    3.180000
C      -4.758000    3.393000    1.545000
H       2.695000    4.404000    3.565000
H       3.014000    4.998000    1.915000
H       4.172000    5.330000    3.223000
H       5.469000    1.838000    3.625000
H       4.101000    2.513000    4.543000
H       5.553000    3.506000    4.243000
H       4.950000    4.018000    0.559000
H       5.985000    2.742000    1.249000
H       6.044000    4.390000    1.915000
H      -1.935000    4.328000    3.346000
H      -3.271000    3.280000    3.882000
H      -3.593000    4.975000    3.428000
H      -5.131000    2.640000    2.256000
H      -4.996000    3.054000    0.527000
H      -5.314000    4.325000    1.728000
H      -3.051000    4.527000   -0.273000
H      -1.769000    5.026000    0.858000
H      -3.404000    5.706000    1.012000
160
Cr_snow_CO2H_28PhDBTD_S_threehalves_C_m2    E(UB3LYP) -4754.896898
Cr      0.380000   -1.458000    0.861000
O      -1.050000   -2.743000    0.891000
N       1.708000    0.021000    0.993000
N      -0.916000    0.065000    0.956000
C       3.042000   -2.571000    0.286000
C       3.707000   -3.642000   -0.402000
C       4.966000   -3.407000   -0.953000
H       5.465000   -4.221000   -1.477000
C       5.618000   -2.160000   -0.901000
C       4.948000   -1.130000   -0.251000
H       5.386000   -0.135000   -0.229000
C       3.685000   -1.300000    0.352000
C       3.066000   -0.110000    0.990000
C       3.863000    0.903000    1.511000
H       4.937000    0.742000    1.569000
C       3.310000    2.135000    1.955000
C       4.230000    3.198000    2.563000
C       1.942000    2.291000    1.813000
H       1.462000    3.226000    2.090000
C       1.137000    1.227000    1.352000
C      -0.297000    1.267000    1.267000
C      -1.055000    2.426000    1.508000
H      -0.531000    3.355000    1.725000
C      -2.440000    2.386000    1.484000
C      -3.261000    3.641000    1.815000
C      -3.036000    1.135000    1.210000
H      -4.115000    1.058000    1.230000
C      -2.282000   -0.013000    0.941000
C      -2.982000   -1.308000    0.715000
C      -4.373000   -1.281000    0.466000
H      -4.836000   -0.317000    0.281000
C      -5.176000   -2.415000    0.419000
C      -4.536000   -3.652000    0.635000
H      -5.141000   -4.555000    0.636000
C      -3.165000   -3.774000    0.831000
C      -2.340000   -2.590000    0.812000
C       3.003000   -4.999000   -0.596000
C       1.752000   -4.770000   -1.473000
H       1.086000   -4.027000   -1.022000
H       1.201000   -5.715000   -1.613000
H       2.046000   -4.393000   -2.466000
C       3.898000   -6.023000   -1.315000
H       4.183000   -5.690000   -2.325000
H       3.349000   -6.972000   -1.424000
H       4.821000   -6.234000   -0.751000
C       2.598000   -5.620000    0.758000
H       3.488000   -5.792000    1.386000
H       2.106000   -6.593000    0.597000
H       1.911000   -4.963000    1.302000
C       6.987000   -1.979000   -1.574000
C       7.525000   -0.549000   -1.413000
H       6.856000    0.193000   -1.876000
H       8.508000   -0.462000   -1.900000
H       7.651000   -0.278000   -0.353000
C       6.864000   -2.281000   -3.083000
H       6.516000   -3.309000   -3.264000
H       7.839000   -2.162000   -3.585000
H       6.147000   -1.593000   -3.560000
C       8.004000   -2.953000   -0.942000
H       8.118000   -2.751000    0.135000
H       8.992000   -2.846000   -1.418000
H       7.687000   -4.000000   -1.057000
C      -6.677000   -2.325000    0.093000
C      -7.311000   -1.076000    0.737000
H      -7.187000   -1.093000    1.832000
H      -8.390000   -1.039000    0.515000
H      -6.871000   -0.140000    0.366000
C      -6.852000   -2.250000   -1.439000
H      -6.328000   -1.376000   -1.853000
H      -7.917000   -2.174000   -1.717000
H      -6.433000   -3.146000   -1.923000
C      -7.446000   -3.555000    0.608000
H      -7.137000   -4.481000    0.102000
H      -8.524000   -3.427000    0.422000
H      -7.301000   -3.694000    1.691000
C      -2.517000   -5.154000    1.058000
C      -1.576000   -5.486000   -0.118000
H      -2.143000   -5.542000   -1.062000
H      -1.086000   -6.462000    0.040000
H      -0.803000   -4.719000   -0.221000
C      -1.719000   -5.159000    2.382000
H      -0.936000   -4.392000    2.373000
H      -1.251000   -6.145000    2.540000
H      -2.390000   -4.964000    3.236000
C      -3.563000   -6.279000    1.151000
H      -4.274000   -6.116000    1.976000
H      -3.051000   -7.237000    1.335000
H      -4.140000   -6.388000    0.219000
O       1.869000   -2.785000    0.854000
C       0.438000   -1.582000    2.936000
O       1.325000   -2.529000    3.383000
O      -0.198000   -0.970000    3.780000
C       2.060000    3.447000   -1.387000
C       2.974000    2.364000   -1.598000
C       2.527000    1.095000   -1.924000
C       1.148000    0.879000   -2.058000
C       0.207000    1.940000   -1.880000
C       0.688000    3.206000   -1.543000
H       4.041000    2.523000   -1.441000
H       3.232000    0.270000   -2.035000
H      -0.025000    4.022000   -1.412000
C      -1.235000    0.116000   -2.420000
C      -2.468000   -0.512000   -2.641000
C      -3.626000    0.244000   -2.559000
C      -3.589000    1.638000   -2.242000
C      -2.338000    2.241000   -2.023000
C      -1.156000    1.508000   -2.102000
H      -2.516000   -1.580000   -2.868000
H      -4.584000   -0.242000   -2.745000
H      -2.284000    3.290000   -1.736000
S       0.343000   -0.629000   -2.410000
O       0.467000   -1.667000   -1.311000
O       0.756000   -1.247000   -3.701000
C       2.542000    4.787000   -1.005000
C       3.824000    5.244000   -1.377000
C       1.739000    5.662000   -0.240000
C       4.281000    6.509000   -1.001000
H       4.467000    4.605000   -1.984000
C       2.193000    6.928000    0.131000
H       0.755000    5.332000    0.097000
C       3.471000    7.361000   -0.244000
H       5.279000    6.833000   -1.308000
H       1.550000    7.575000    0.733000
H       3.830000    8.349000    0.053000
C      -4.829000    2.417000   -2.077000
C      -6.040000    1.792000   -1.708000
C      -4.854000    3.821000   -2.241000
C      -7.204000    2.528000   -1.487000
H      -6.062000    0.713000   -1.561000
C      -6.016000    4.558000   -2.019000
H      -3.950000    4.342000   -2.561000
C      -7.202000    3.919000   -1.634000
H      -8.117000    2.008000   -1.185000
H      -5.999000    5.642000   -2.153000
H      -8.111000    4.498000   -1.458000
H       1.740000   -2.858000    2.547000
C       5.349000    3.556000    1.563000
C       4.862000    2.629000    3.852000
C       3.470000    4.484000    2.918000
C      -2.835000    4.808000    0.901000
C      -2.998000    4.029000    3.286000
C      -4.771000    3.413000    1.632000
H       2.682000    4.297000    3.664000
H       3.004000    4.935000    2.030000
H       4.165000    5.223000    3.346000
H       5.447000    1.719000    3.649000
H       4.084000    2.374000    4.589000
H       5.539000    3.370000    4.310000
H       4.924000    3.975000    0.640000
H       5.954000    2.677000    1.294000
H       6.027000    4.308000    1.999000
H      -1.935000    4.256000    3.459000
H      -3.284000    3.208000    3.963000
H      -3.585000    4.921000    3.562000
H      -5.153000    2.643000    2.320000
H      -5.014000    3.107000    0.605000
H      -5.315000    4.346000    1.845000
H      -3.054000    4.580000   -0.151000
H      -1.760000    5.026000    0.988000
H      -3.385000    5.724000    1.170000
148
Cr_snow_CO2H_TPTD_S_onehalf_C_m2    E(UB3LYP) -4522.782186
Cr      0.046000   -1.024000    1.003000
O      -1.429000   -2.262000    1.335000
N       1.381000    0.473000    0.937000
N      -1.229000    0.510000    0.890000
C       2.734000   -2.186000    0.603000
C       3.423000   -3.331000    0.075000
C       4.715000   -3.169000   -0.421000
H       5.230000   -4.038000   -0.827000
C       5.383000   -1.929000   -0.456000
C       4.692000   -0.832000    0.037000
H       5.143000    0.154000   -0.028000
C       3.386000   -0.918000    0.566000
C       2.742000    0.349000    1.000000
C       3.524000    1.430000    1.395000
H       4.596000    1.287000    1.499000
C       2.964000    2.716000    1.629000
C       3.875000    3.883000    2.022000
C       1.596000    2.836000    1.476000
H       1.102000    3.794000    1.615000
C       0.801000    1.712000    1.164000
C      -0.631000    1.734000    1.113000
C      -1.415000    2.889000    1.320000
H      -0.911000    3.839000    1.479000
C      -2.795000    2.807000    1.353000
C      -3.701000    3.998000    1.692000
C      -3.371000    1.536000    1.102000
H      -4.452000    1.421000    1.131000
C      -2.586000    0.411000    0.845000
C      -3.237000   -0.888000    0.547000
C      -4.520000   -0.859000   -0.039000
H      -4.904000    0.109000   -0.349000
C      -5.273000   -2.002000   -0.275000
C      -4.709000   -3.228000    0.136000
H      -5.293000   -4.135000   -0.015000
C      -3.444000   -3.340000    0.706000
C      -2.643000   -2.151000    0.872000
C       2.713000   -4.695000   -0.019000
C       1.549000   -4.555000   -1.022000
H       0.865000   -3.750000   -0.734000
H       0.982000   -5.499000   -1.092000
H       1.940000   -4.318000   -2.026000
C       3.646000   -5.804000   -0.536000
H       4.015000   -5.599000   -1.552000
H       3.091000   -6.755000   -0.575000
H       4.517000   -5.953000    0.122000
C       2.187000   -5.154000    1.359000
H       3.022000   -5.262000    2.072000
H       1.693000   -6.135000    1.267000
H       1.471000   -4.433000    1.767000
C       6.786000   -1.829000   -1.074000
C       7.351000   -0.402000   -0.995000
H       6.728000    0.315000   -1.551000
H       8.361000   -0.374000   -1.432000
H       7.425000   -0.051000    0.046000
C       6.719000   -2.238000   -2.561000
H       6.353000   -3.270000   -2.680000
H       7.716000   -2.178000   -3.029000
H       6.038000   -1.573000   -3.116000
C       7.751000   -2.773000   -0.328000
H       7.825000   -2.494000    0.735000
H       8.762000   -2.722000   -0.767000
H       7.417000   -3.820000   -0.380000
C      -6.643000   -1.979000   -0.969000
C      -7.110000   -0.548000   -1.276000
H      -7.202000    0.055000   -0.359000
H      -8.097000   -0.572000   -1.764000
H      -6.415000   -0.029000   -1.953000
C      -6.551000   -2.753000   -2.302000
H      -5.810000   -2.286000   -2.971000
H      -7.524000   -2.762000   -2.820000
H      -6.245000   -3.798000   -2.140000
C      -7.701000   -2.647000   -0.067000
H      -7.444000   -3.693000    0.158000
H      -8.689000   -2.643000   -0.557000
H      -7.792000   -2.109000    0.891000
C      -2.889000   -4.706000    1.152000
C      -1.624000   -5.049000    0.340000
H      -1.856000   -5.100000   -0.737000
H      -1.223000   -6.031000    0.645000
H      -0.850000   -4.291000    0.489000
C      -2.539000   -4.663000    2.656000
H      -1.794000   -3.884000    2.856000
H      -2.133000   -5.636000    2.982000
H      -3.440000   -4.455000    3.258000
C      -3.904000   -5.843000    0.944000
H      -4.835000   -5.676000    1.509000
H      -3.467000   -6.791000    1.295000
H      -4.168000   -5.973000   -0.117000
O       1.531000   -2.338000    1.127000
C       0.178000   -0.837000    3.070000
O       1.071000   -1.721000    3.621000
O      -0.419000   -0.094000    3.834000
C       2.704000    2.700000   -1.985000
C       3.304000    1.431000   -2.167000
C       2.552000    0.263000   -2.330000
C       1.160000    0.386000   -2.351000
C       0.558000    1.669000   -2.201000
H       3.349000    3.566000   -1.834000
H       3.044000   -0.707000   -2.418000
C      -1.388000    0.349000   -2.517000
C      -2.772000    0.198000   -2.688000
C      -3.559000    1.351000   -2.665000
C      -3.017000    2.643000   -2.433000
C      -0.844000    1.652000   -2.299000
H      -3.227000   -0.783000   -2.832000
H      -3.693000    3.497000   -2.408000
S      -0.103000   -0.838000   -2.387000
O      -0.161000   -1.617000   -1.078000
O      -0.022000   -1.802000   -3.518000
H       4.393000    1.356000   -2.146000
H      -4.637000    1.255000   -2.812000
C      -1.634000    2.808000   -2.230000
C       1.305000    2.838000   -1.992000
C       0.523000    4.067000   -1.803000
C      -0.909000    4.057000   -1.942000
C      -1.605000    5.272000   -1.768000
C      -0.952000    6.453000   -1.442000
C       0.443000    6.457000   -1.282000
C       1.159000    5.281000   -1.468000
H      -2.690000    5.280000   -1.878000
H      -1.525000    7.373000   -1.303000
H       0.966000    7.378000   -1.014000
H       2.243000    5.293000   -1.344000
H       1.446000   -2.179000    2.829000
C      -2.900000    5.296000    1.876000
C      -4.447000    3.691000    3.009000
C      -4.732000    4.217000    0.566000
C       4.946000    4.097000    0.931000
C       4.572000    3.552000    3.359000
C       3.090000    5.193000    2.192000
H      -3.733000    3.532000    3.833000
H      -5.069000    2.788000    2.921000
H      -5.106000    4.531000    3.283000
H      -2.339000    5.557000    0.967000
H      -2.186000    5.217000    2.710000
H      -3.586000    6.128000    2.102000
H      -5.348000    3.322000    0.395000
H      -4.229000    4.462000   -0.379000
H      -5.408000    5.048000    0.824000
H       5.178000    2.636000    3.284000
H       3.830000    3.402000    4.159000
H       5.241000    4.375000    3.661000
H       2.336000    5.114000    2.990000
H       2.574000    5.480000    1.264000
H       3.778000    6.009000    2.462000
H       4.476000    4.359000   -0.029000
H       5.553000    3.194000    0.772000
H       5.627000    4.916000    1.215000
148
Cr_snow_CO2H_TPTD_S_threehalves_C_m2    E(UB3LYP) -4522.787391
24      -0.122181000     -1.096355000      0.935130000
8       -1.677127000     -2.246044000      1.181952000
7        1.318953000      0.303286000      0.890784000
7       -1.290149000      0.522284000      0.804684000
6        2.477492000     -2.452679000      0.585424000
6        3.092850000     -3.648947000      0.077706000
6        4.413005000     -3.591006000     -0.363331000
1        4.873627000     -4.498004000     -0.750653000
6        5.177944000     -2.408088000     -0.365209000
6        4.553318000     -1.258205000      0.096041000
1        5.081027000     -0.311234000      0.043015000
6        3.223543000     -1.237534000      0.569551000
6        2.663899000      0.079187000      0.976805000
6        3.515002000      1.103830000      1.378181000
1        4.572157000      0.886674000      1.507595000
6        3.041234000      2.425064000      1.606076000
6        4.015674000      3.511918000      2.073461000
6        1.688800000      2.644407000      1.426649000
1        1.263730000      3.635209000      1.560677000
6        0.820765000      1.579529000      1.098573000
6       -0.608051000      1.699746000      1.040915000
6       -1.315224000      2.899850000      1.277198000
1       -0.748312000      3.809970000      1.451962000
6       -2.697351000      2.909574000      1.312228000
6       -3.517022000      4.144581000      1.705511000
6       -3.359812000      1.682049000      1.042587000
1       -4.445670000      1.638210000      1.073204000
6       -2.650471000      0.515050000      0.765469000
6       -3.383833000     -0.730591000      0.429029000
6       -4.655124000     -0.599682000     -0.170178000
1       -4.967492000      0.400632000     -0.457819000
6       -5.481657000     -1.682389000     -0.440816000
6       -5.012616000     -2.952396000     -0.043856000
1       -5.660169000     -3.811588000     -0.212995000
6       -3.764177000     -3.163943000      0.534242000
6       -2.881260000     -2.038409000      0.723837000
6        2.276867000     -4.948609000     -0.058683000
6        1.168561000     -4.702487000     -1.105222000
1        0.546061000     -3.843052000     -0.833485000
1        0.525570000     -5.592219000     -1.206056000
1        1.619642000     -4.494755000     -2.089839000
6        3.134834000     -6.126069000     -0.555197000
1        3.562935000     -5.940009000     -1.552048000
1        2.504819000     -7.026240000     -0.631415000
1        3.962280000     -6.354756000      0.135311000
6        1.661575000     -5.378214000      1.291092000
1        2.455389000     -5.554088000      2.036498000
1        1.100574000     -6.319396000      1.167414000
1        0.983450000     -4.611105000      1.676954000
6        6.610361000     -2.419285000     -0.919264000
6        7.282957000     -1.042025000     -0.809399000
1        6.745232000     -0.277765000     -1.391351000
1        8.311211000     -1.095170000     -1.200166000
1        7.336912000     -0.697686000      0.235008000
6        6.578605000     -2.823005000     -2.408951000
1        6.137750000     -3.821863000     -2.547795000
1        7.597198000     -2.842322000     -2.831099000
1        5.978805000     -2.105909000     -2.992043000
6        7.463176000     -3.437117000     -0.133475000
1        7.511434000     -3.164446000      0.932891000
1        8.492933000     -3.467544000     -0.526390000
1        7.048485000     -4.454117000     -0.202732000
6       -6.841751000     -1.547366000     -1.141150000
6       -7.168562000     -0.086356000     -1.487698000
1       -7.216402000      0.545239000     -0.587133000
1       -8.147398000     -0.029680000     -1.989462000
1       -6.418535000      0.347958000     -2.166831000
6       -6.828192000     -2.361670000     -2.452422000
1       -6.047186000     -1.987779000     -3.133811000
1       -7.799225000     -2.287350000     -2.970028000
1       -6.628219000     -3.427499000     -2.264137000
6       -7.957119000     -2.086697000     -0.220807000
1       -7.795601000     -3.144943000      0.034860000
1       -8.941418000     -2.006828000     -0.711635000
1       -7.995792000     -1.514806000      0.720074000
6       -3.318394000     -4.571513000      0.974338000
6       -2.067757000     -5.003161000      0.183149000
1       -2.280552000     -5.025896000     -0.898482000
1       -1.749859000     -6.015566000      0.485089000
1       -1.240484000     -4.309457000      0.357348000
6       -2.994849000     -4.563637000      2.485424000
1       -2.205138000     -3.835311000      2.706690000
1       -2.657810000     -5.562749000      2.809814000
1       -3.891127000     -4.302408000      3.072094000
6       -4.411350000     -5.627927000      0.740076000
1       -5.336571000     -5.397229000      1.291277000
1       -4.051067000     -6.608608000      1.089026000
1       -4.666273000     -5.729959000     -0.326425000
8        1.251072000     -2.516347000      1.071444000
6       -0.037202000     -0.951209000      3.011557000
8        0.757729000     -1.922014000      3.567113000
8       -0.590655000     -0.175396000      3.773951000
6        3.183818000      2.567689000     -1.970397000
6        3.610803000      1.228830000     -2.155320000
6        2.707922000      0.165683000     -2.267343000
6        1.345525000      0.458243000     -2.176316000
6        0.916026000      1.805647000     -2.010093000
1        3.938422000      3.350958000     -1.897583000
1        3.066351000     -0.856259000     -2.396779000
6       -1.200739000      0.762278000     -2.274311000
6       -2.587049000      0.799059000     -2.452375000
6       -3.218830000      2.044937000     -2.393387000
6       -2.499838000      3.248202000     -2.175246000
6       -0.478562000      1.972373000     -2.064671000
1       -3.166430000     -0.111290000     -2.611840000
1       -3.048960000      4.189468000     -2.154754000
16      -0.068398000     -0.587960000     -2.352305000
8       -0.238729000     -1.560752000     -1.199699000
8       -0.101396000     -1.342352000     -3.635589000
1        4.680970000      1.017926000     -2.207716000
1       -4.303324000      2.092879000     -2.516829000
6       -1.107416000      3.226842000     -2.002804000
6        1.818092000      2.877621000     -1.893791000
6        1.208230000      4.200595000     -1.697926000
6       -0.217992000      4.370506000     -1.751004000
6       -0.749206000      5.660155000     -1.534535000
6        0.064898000      6.753659000     -1.267441000
6        1.458288000      6.587539000     -1.215983000
6        2.010085000      5.331167000     -1.432422000
1       -1.830579000      5.798362000     -1.567114000
1       -0.380030000      7.736381000     -1.094063000
1        2.107714000      7.439626000     -1.001710000
1        3.092953000      5.211315000     -1.383003000
1        1.120558000     -2.392464000      2.777096000
6       -2.636559000      5.391861000      1.875537000
6       -4.218457000      3.854268000      3.051173000
6       -4.587230000      4.447154000      0.637511000
6        5.175174000      3.654270000      1.066045000
6        4.588911000      3.105328000      3.448738000
6        3.329119000      4.878595000      2.217177000
1       -3.478114000      3.636290000      3.837197000
1       -4.894692000      2.989394000      2.974654000
1       -4.815090000      4.724220000      3.371896000
1       -2.085636000      5.626532000      0.952984000
1       -1.902992000      5.264624000      2.686338000
1       -3.263669000      6.261223000      2.127793000
1       -5.253637000      3.588142000      0.469961000
1       -4.117309000      4.698721000     -0.323472000
1       -5.210182000      5.300250000      0.951801000
1        5.124793000      2.145548000      3.396202000
1        3.782266000      3.002157000      4.191846000
1        5.296582000      3.868112000      3.813195000
1        2.527583000      4.852887000      2.971331000
1        2.890658000      5.213323000      1.265507000
1        4.063626000      5.634419000      2.536437000
1        4.798366000      3.974257000      0.084061000
1        5.713627000      2.705300000      0.924988000
1        5.900985000      4.404850000      1.419031000
142
Cr_snow_CO2H_DMF_PhOH_S_1_C_m1    E(UB3LYP) -3838.416651
Cr      0.357000   -0.395000    0.394000
O       1.801000   -1.649000    0.630000
N      -0.950000    1.103000    0.255000
N       1.663000    1.038000   -0.089000
C      -2.356000   -1.475000    0.963000
C      -3.165000   -2.622000    1.275000
C      -4.536000   -2.554000    1.043000
H      -5.144000   -3.433000    1.248000
C      -5.178000   -1.410000    0.526000
C      -4.391000   -0.286000    0.326000
H      -4.844000    0.611000   -0.084000
C      -3.001000   -0.262000    0.582000
C      -2.301000    1.043000    0.464000
C      -3.035000    2.221000    0.579000
H      -4.095000    2.155000    0.803000
C      -2.442000    3.501000    0.419000
C      -1.081000    3.532000    0.179000
H      -0.563000    4.478000    0.048000
C      -0.330000    2.336000    0.124000
C       1.095000    2.302000   -0.037000
C       1.910000    3.451000   -0.088000
H       1.437000    4.431000   -0.046000
C       3.291000    3.345000   -0.142000
C       3.831000    2.039000   -0.201000
H       4.907000    1.903000   -0.219000
C       3.015000    0.903000   -0.212000
C       3.631000   -0.441000   -0.356000
C       4.908000   -0.524000   -0.947000
H       5.349000    0.389000   -1.346000
C       5.619000   -1.714000   -1.070000
C       4.995000   -2.877000   -0.586000
H       5.523000   -3.821000   -0.671000
C       3.717000   -2.884000   -0.024000
C       2.998000   -1.646000    0.094000
C      -2.522000   -3.898000    1.853000
C      -1.760000   -3.554000    3.152000
H      -0.993000   -2.792000    2.964000
H      -1.270000   -4.455000    3.557000
H      -2.455000   -3.173000    3.918000
C      -3.574000   -4.965000    2.201000
H      -4.314000   -4.595000    2.927000
H      -3.073000   -5.837000    2.649000
H      -4.116000   -5.319000    1.310000
C      -1.546000   -4.525000    0.835000
H      -2.044000   -4.701000   -0.132000
H      -1.176000   -5.496000    1.206000
H      -0.679000   -3.878000    0.672000
C      -6.676000   -1.457000    0.194000
C      -7.191000   -0.110000   -0.337000
H      -7.059000    0.695000    0.403000
H      -8.267000   -0.185000   -0.561000
H      -6.674000    0.186000   -1.261000
C      -7.480000   -1.818000    1.461000
H      -7.181000   -2.794000    1.871000
H      -8.558000   -1.866000    1.235000
H      -7.329000   -1.061000    2.247000
C      -6.919000   -2.531000   -0.888000
H      -6.339000   -2.302000   -1.795000
H      -7.986000   -2.576000   -1.161000
H      -6.618000   -3.531000   -0.539000
C       7.009000   -1.718000   -1.728000
C       6.889000   -1.232000   -3.188000
H       6.225000   -1.894000   -3.766000
H       7.877000   -1.224000   -3.677000
H       6.479000   -0.212000   -3.242000
C       7.949000   -0.770000   -0.953000
H       7.570000    0.262000   -0.946000
H       8.952000   -0.757000   -1.412000
H       8.056000   -1.097000    0.094000
C       7.640000   -3.119000   -1.737000
H       7.767000   -3.515000   -0.717000
H       8.636000   -3.076000   -2.205000
H       7.033000   -3.837000   -2.309000
C       3.055000   -4.207000    0.405000
C       2.620000   -4.151000    1.886000
H       3.498000   -4.017000    2.538000
H       2.127000   -5.095000    2.173000
H       1.927000   -3.321000    2.061000
C       1.835000   -4.459000   -0.506000
H       1.133000   -3.620000   -0.464000
H       1.304000   -5.376000   -0.203000
H       2.160000   -4.584000   -1.552000
C       4.001000   -5.411000    0.256000
H       4.316000   -5.567000   -0.787000
H       3.480000   -6.324000    0.583000
H       4.906000   -5.303000    0.874000
O      -1.043000   -1.599000    1.018000
C       0.069000   -0.998000   -1.552000
O       0.490000   -0.555000   -2.599000
O      -0.791000   -2.103000   -1.657000
H      -1.009000   -2.328000   -0.729000
C       1.883000    0.531000    2.776000
O       0.692000    0.298000    2.520000
H       2.666000   -0.231000    2.602000
N       2.351000    1.694000    3.239000
C       1.466000    2.828000    3.456000
H       1.445000    3.100000    4.524000
H       1.823000    3.692000    2.876000
H       0.459000    2.560000    3.120000
C       3.768000    1.891000    3.483000
H       4.312000    0.961000    3.272000
H       4.159000    2.682000    2.824000
H       3.945000    2.181000    4.531000
C      -3.313000    4.757000    0.520000
C       4.169000    4.605000   -0.148000
C      -3.990000    4.796000    1.907000
C      -4.398000    4.716000   -0.578000
C      -2.491000    6.043000    0.344000
C       3.844000    5.473000    1.086000
C       3.874000    5.412000   -1.431000
C       5.667000    4.266000   -0.118000
H      -5.020000    3.812000   -0.504000
H      -3.940000    4.726000   -1.580000
H      -5.060000    5.592000   -0.495000
H      -2.002000    6.081000   -0.641000
H      -1.714000    6.138000    1.117000
H      -3.151000    6.921000    0.423000
H      -3.235000    4.822000    2.709000
H      -4.631000    3.918000    2.073000
H      -4.621000    5.695000    1.999000
H       4.055000    4.926000    2.018000
H       2.788000    5.779000    1.105000
H       4.458000    6.388000    1.083000
H       2.818000    5.718000   -1.481000
H       4.096000    4.813000   -2.328000
H       4.494000    6.323000   -1.464000
H       5.973000    3.685000   -1.001000
H       5.937000    3.690000    0.781000
H       6.258000    5.195000   -0.109000
C      -5.497000    0.804000   -3.722000
C      -4.933000   -0.469000   -3.629000
C      -3.634000   -0.634000   -3.116000
C      -2.903000    0.503000   -2.732000
C      -3.480000    1.770000   -2.824000
C      -4.780000    1.935000   -3.313000
H      -6.513000    0.912000   -4.112000
H      -5.491000   -1.356000   -3.939000
H      -1.891000    0.395000   -2.347000
H      -2.903000    2.636000   -2.493000
H      -5.227000    2.929000   -3.374000
O      -3.149000   -1.889000   -3.013000
H      -2.264000   -1.901000   -2.581000
142
Cr_snow_CO2H_DMF_PhOH_S_1_C_m1_TS    E(UB3LYP) -3838.387441
Cr      0.467000   -0.223000    0.269000
O       1.934000   -1.472000    0.352000
N      -0.879000    1.242000    0.319000
N       1.736000    1.305000    0.091000
C      -2.200000   -1.456000    0.633000
C      -2.965000   -2.665000    0.793000
C      -4.335000   -2.619000    0.563000
H      -4.911000   -3.539000    0.649000
C      -5.019000   -1.442000    0.192000
C      -4.278000   -0.272000    0.150000
H      -4.768000    0.648000   -0.151000
C      -2.889000   -0.225000    0.416000
C      -2.237000    1.103000    0.460000
C      -3.017000    2.245000    0.662000
H      -4.083000    2.119000    0.825000
C      -2.480000    3.545000    0.667000
C      -1.102000    3.650000    0.509000
H      -0.615000    4.621000    0.512000
C      -0.316000    2.498000    0.367000
C       1.134000    2.529000    0.272000
C       1.890000    3.700000    0.376000
H       1.379000    4.650000    0.515000
C       3.284000    3.649000    0.342000
C       3.865000    2.385000    0.153000
H       4.946000    2.295000    0.149000
C       3.099000    1.221000   -0.011000
C       3.771000   -0.067000   -0.306000
C       5.089000   -0.029000   -0.813000
H       5.530000    0.941000   -1.036000
C       5.842000   -1.167000   -1.076000
C       5.223000   -2.409000   -0.840000
H       5.784000   -3.314000   -1.052000
C       3.913000   -2.536000   -0.380000
C       3.157000   -1.348000   -0.094000
C      -2.272000   -3.975000    1.220000
C      -1.576000   -3.764000    2.582000
H      -0.844000   -2.952000    2.520000
H      -1.052000   -4.683000    2.894000
H      -2.313000   -3.512000    3.362000
C      -3.279000   -5.127000    1.386000
H      -4.055000   -4.895000    2.132000
H      -2.747000   -6.028000    1.728000
H      -3.779000   -5.378000    0.437000
C      -1.227000   -4.420000    0.175000
H      -1.678000   -4.494000   -0.827000
H      -0.825000   -5.412000    0.440000
H      -0.392000   -3.715000    0.128000
C      -6.510000   -1.505000   -0.169000
C      -7.065000   -0.128000   -0.565000
H      -6.976000    0.598000    0.258000
H      -8.133000   -0.216000   -0.818000
H      -6.543000    0.281000   -1.443000
C      -7.316000   -2.027000    1.038000
H      -6.981000   -3.029000    1.349000
H      -8.388000   -2.096000    0.788000
H      -7.208000   -1.352000    1.901000
C      -6.698000   -2.464000   -1.365000
H      -6.111000   -2.120000   -2.230000
H      -7.759000   -2.512000   -1.662000
H      -6.372000   -3.486000   -1.118000
C       7.271000   -1.035000   -1.630000
C       7.227000   -0.331000   -3.002000
H       6.624000   -0.911000   -3.719000
H       8.243000   -0.222000   -3.417000
H       6.785000    0.675000   -2.927000
C       8.128000   -0.197000   -0.657000
H       7.714000    0.813000   -0.518000
H       9.156000   -0.089000   -1.040000
H       8.179000   -0.679000    0.332000
C       7.949000   -2.402000   -1.811000
H       8.020000   -2.951000   -0.859000
H       8.972000   -2.262000   -2.194000
H       7.408000   -3.035000   -2.531000
C       3.253000   -3.924000   -0.260000
C       2.681000   -4.162000    1.155000
H       3.468000   -4.046000    1.919000
H       2.282000   -5.187000    1.234000
H       1.873000   -3.458000    1.373000
C       2.122000   -4.020000   -1.307000
H       1.381000   -3.224000   -1.175000
H       1.604000   -4.991000   -1.228000
H       2.538000   -3.940000   -2.325000
C       4.248000   -5.064000   -0.541000
H       4.660000   -5.016000   -1.561000
H       3.730000   -6.030000   -0.441000
H       5.090000   -5.061000    0.169000
O      -0.889000   -1.541000    0.672000
C       0.474000   -0.405000   -1.767000
O       0.933000   -0.069000   -2.776000
C       0.919000   -0.984000    3.087000
O       0.612000    0.023000    2.427000
H       1.490000   -1.805000    2.621000
N       0.599000   -1.173000    4.369000
C      -0.190000   -0.198000    5.103000
H      -1.119000   -0.665000    5.469000
H       0.377000    0.179000    5.970000
H      -0.437000    0.635000    4.436000
C       0.986000   -2.388000    5.065000
H       1.565000   -3.033000    4.391000
H       1.601000   -2.149000    5.947000
H       0.092000   -2.938000    5.400000
C       4.110000    4.929000    0.514000
C      -3.404000    4.755000    0.845000
C      -4.168000    4.620000    2.180000
C      -4.413000    4.796000   -0.322000
C      -2.622000    6.077000    0.862000
C       3.787000    5.560000    1.885000
C       3.741000    5.922000   -0.609000
C       5.621000    4.657000    0.446000
H       2.674000    6.188000   -0.584000
H       3.961000    5.493000   -1.599000
H       4.322000    6.852000   -0.501000
H       4.038000    4.867000    2.703000
H       2.721000    5.818000    1.973000
H       4.369000    6.485000    2.027000
H       5.915000    4.222000   -0.521000
H       5.949000    3.973000    1.244000
H       6.173000    5.601000    0.569000
H      -2.076000    6.239000   -0.080000
H      -1.898000    6.111000    1.690000
H      -3.319000    6.919000    0.992000
H      -5.006000    3.872000   -0.383000
H      -3.893000    4.922000   -1.284000
H      -5.110000    5.640000   -0.195000
H      -3.468000    4.580000    3.029000
H      -4.788000    3.712000    2.207000
H      -4.835000    5.485000    2.325000
O      -0.745000   -1.884000   -2.157000
H      -0.942000   -2.104000   -1.233000
C      -5.279000    1.140000   -3.901000
C      -4.685000   -0.121000   -3.891000
C      -3.403000   -0.343000   -3.306000
C      -2.753000    0.806000   -2.768000
C      -3.356000    2.061000   -2.784000
C      -4.628000    2.251000   -3.343000
H      -6.271000    1.260000   -4.348000
H      -5.201000   -0.984000   -4.323000
H      -1.780000    0.681000   -2.296000
H      -2.829000    2.905000   -2.332000
H      -5.097000    3.237000   -3.344000
O      -2.884000   -1.540000   -3.272000
H      -1.727000   -1.674000   -2.667000
153
Cr_snow_CO2H_DBTD_PhOH_S_threehalves_C_m2    E(UB3LYP) -4600.348120
24       0.405236000     -0.619032000     -0.644971000
8        1.816357000     -1.824479000     -1.246599000
7       -0.904368000      0.851261000     -0.249194000
7        1.696150000      0.899894000     -0.540623000
6       -2.225144000     -1.843756000     -0.051211000
6       -2.861155000     -3.052163000      0.390693000
6       -4.103186000     -2.965512000      1.017199000
1       -4.582438000     -3.882524000      1.354668000
6       -4.761045000     -1.744888000      1.260692000
6       -4.106958000     -0.590440000      0.861059000
1       -4.551931000      0.372643000      1.085285000
6       -2.855045000     -0.595309000      0.212843000
6       -2.259044000      0.718896000     -0.136442000
6       -3.081914000      1.832271000     -0.281022000
1       -4.154843000      1.685393000     -0.271204000
6       -2.551854000      3.132357000     -0.456692000
6       -1.172044000      3.248429000     -0.495362000
1       -0.704263000      4.223376000     -0.622561000
6       -0.347043000      2.110940000     -0.409827000
6        1.081929000      2.137341000     -0.552335000
6        1.843654000      3.309410000     -0.750885000
1        1.331468000      4.268176000     -0.741912000
6        3.207133000      3.238841000     -0.973059000
6        3.799473000      1.948206000     -0.945205000
1        4.864051000      1.838593000     -1.134305000
6        3.045260000      0.804237000     -0.696182000
6        3.720428000     -0.513431000     -0.590421000
6        5.058882000     -0.531375000     -0.158275000
1        5.487540000      0.407999000      0.188262000
6        5.831151000     -1.689266000     -0.109444000
6        5.223837000     -2.872761000     -0.565519000
1        5.812344000     -3.785913000     -0.575679000
6        3.895342000     -2.938026000     -0.992016000
6        3.085307000     -1.750435000     -0.943165000
6       -2.148387000     -4.409432000      0.242988000
6       -0.882758000     -4.379357000      1.127078000
1       -0.236948000     -3.532431000      0.870721000
1       -0.307163000     -5.312787000      1.015203000
1       -1.167525000     -4.280082000      2.187741000
6       -3.023109000     -5.582018000      0.721051000
1       -3.288337000     -5.498034000      1.786019000
1       -2.467063000     -6.524199000      0.594050000
1       -3.956397000     -5.664056000      0.141508000
6       -1.777405000     -4.695610000     -1.228665000
1       -2.684060000     -4.708135000     -1.856915000
1       -1.295488000     -5.683950000     -1.312212000
1       -1.093868000     -3.934825000     -1.617913000
6       -6.107096000     -1.725889000      2.000296000
6       -6.724698000     -0.318648000      2.033959000
1       -6.090957000      0.394256000      2.583182000
1       -7.701905000     -0.350674000      2.541069000
1       -6.880897000      0.075986000      1.018225000
6       -5.889909000     -2.199637000      3.453352000
1       -5.474618000     -3.218810000      3.484531000
1       -6.840645000     -2.203541000      4.012554000
1       -5.186037000     -1.533049000      3.977122000
6       -7.108615000     -2.669173000      1.302594000
1       -7.289749000     -2.346914000      0.266139000
1       -8.073740000     -2.669416000      1.835357000
1       -6.743978000     -3.706808000      1.275300000
6        7.264199000     -1.633545000      0.443405000
6        8.098197000     -0.614485000     -0.361208000
1        8.152239000     -0.905831000     -1.422374000
1        9.127190000     -0.555664000      0.030986000
1        7.662899000      0.395014000     -0.311072000
6        7.219686000     -1.193988000      1.922807000
1        6.754723000     -0.202678000      2.032753000
1        8.235976000     -1.140008000      2.347860000
1        6.633526000     -1.907503000      2.523713000
6        7.968538000     -2.997002000      0.366449000
1        7.441484000     -3.762403000      0.956705000
1        8.991477000     -2.913353000      0.766073000
1        8.042675000     -3.358781000     -0.670932000
6        3.297242000     -4.256789000     -1.519928000
6        2.115335000     -4.702410000     -0.636319000
1        2.441491000     -4.847782000      0.406758000
1        1.703979000     -5.660622000     -0.996796000
1        1.318695000     -3.953344000     -0.647158000
6        2.804566000     -4.053471000     -2.970173000
1        2.054360000     -3.254090000     -3.012346000
1        2.353684000     -4.983260000     -3.356566000
1        3.644865000     -3.784637000     -3.631357000
6        4.327470000     -5.398898000     -1.535783000
1        5.197835000     -5.165066000     -2.168817000
1        3.856318000     -6.308596000     -1.940450000
1        4.694929000     -5.638414000     -0.525574000
8       -1.089202000     -1.923362000     -0.730636000
6       -0.013775000     -0.184678000     -2.642385000
8        0.459105000      0.615861000     -3.423423000
8       -1.104680000     -0.931697000     -3.108630000
1       -1.317861000     -1.502141000     -2.318690000
6        3.612981000      3.141135000      2.573450000
6        4.202426000      1.847808000      2.526034000
6        3.394177000      0.716496000      2.526591000
6        2.007169000      0.885183000      2.554048000
6        1.383302000      2.180234000      2.606281000
6        2.235903000      3.304923000      2.610388000
1        4.257810000      4.022594000      2.587977000
1        5.288728000      1.742954000      2.491511000
1        3.831301000     -0.282926000      2.487539000
1        1.805840000      4.309277000      2.649315000
6       -0.515158000      0.744517000      2.803747000
6       -1.850293000      0.421736000      3.056113000
6       -2.766456000      1.457016000      3.208996000
6       -2.334745000      2.807445000      3.119041000
6       -1.003531000      3.124249000      2.892162000
6       -0.042851000      2.100248000      2.740765000
1       -2.169580000     -0.620477000      3.107087000
1       -3.818426000      1.229395000      3.389577000
1       -3.067601000      3.611129000      3.226181000
1       -0.693906000      4.170438000      2.827729000
16       0.812668000     -0.389835000      2.655091000
8        0.970729000     -1.279865000      3.840179000
8        0.751288000     -1.259085000      1.407164000
6       -6.758121000     -0.450718000     -2.114710000
6       -6.583229000      0.847546000     -2.610049000
6       -5.352342000      1.251104000     -3.129496000
6       -4.266130000      0.358221000     -3.159162000
6       -4.446021000     -0.948726000     -2.671891000
6       -5.679873000     -1.340602000     -2.151414000
1       -7.719979000     -0.761249000     -1.701035000
1       -7.413742000      1.558346000     -2.588538000
1       -5.208357000      2.264008000     -3.510516000
1       -3.611606000     -1.649798000     -2.682964000
1       -5.788432000     -2.351659000     -1.753504000
8       -3.093482000      0.794720000     -3.659434000
1       -2.382716000      0.117638000     -3.526934000
6        4.064031000      4.463585000     -1.314434000
6        3.311380000      5.779099000     -1.062772000
1        3.968300000      6.635229000     -1.281780000
1        2.422143000      5.872596000     -1.704317000
1        2.985807000      5.858633000     -0.013888000
6        5.355022000      4.479114000     -0.471037000
1        5.119498000      4.530535000      0.601361000
1        5.968581000      3.581882000     -0.638378000
1        5.969049000      5.355594000     -0.733743000
6        4.442552000      4.387602000     -2.810377000
1        5.004874000      3.467653000     -3.032649000
1        3.539981000      4.393477000     -3.441738000
1        5.069770000      5.248007000     -3.097167000
6       -3.451093000      4.358229000     -0.663918000
6       -3.347348000      4.789642000     -2.143465000
1       -2.319018000      5.091736000     -2.395450000
1       -3.624268000      3.958252000     -2.809746000
1       -4.016013000      5.641324000     -2.353054000
6       -2.994120000      5.519495000      0.240816000
1       -3.640220000      6.399533000      0.089051000
1       -3.045183000      5.229770000      1.301281000
1       -1.960219000      5.827061000      0.025476000
6       -4.923114000      4.050641000     -0.342071000
1       -5.338647000      3.285042000     -1.013131000
1       -5.041303000      3.696976000      0.694161000
1       -5.528996000      4.962671000     -0.460510000
153
Cr_snow_CO2H_DBTD_PhOH_S_threehalves_C_m2_TS    E(UB3LYP) -4600.323404
24       0.380673000     -0.619290000     -0.631248000
8        1.758286000     -1.894465000     -1.155470000
7       -0.867377000      0.923664000     -0.323277000
7        1.720977000      0.867289000     -0.607466000
6       -2.271027000     -1.706109000      0.048947000
6       -2.938115000     -2.867707000      0.566739000
6       -4.173495000     -2.708951000      1.189629000
1       -4.676128000     -3.589556000      1.584900000
6       -4.798966000     -1.457477000      1.357633000
6       -4.118859000     -0.347944000      0.881305000
1       -4.538887000      0.637474000      1.049458000
6       -2.867183000     -0.426057000      0.232736000
6       -2.227188000      0.844611000     -0.178350000
6       -3.004617000      1.989255000     -0.341752000
1       -4.081897000      1.882680000     -0.313717000
6       -2.436286000      3.257007000     -0.571309000
6       -1.049947000      3.321335000     -0.629884000
1       -0.546010000      4.272048000     -0.791466000
6       -0.274176000      2.158591000     -0.516137000
6        1.161984000      2.128469000     -0.653596000
6        1.960600000      3.263936000     -0.873012000
1        1.482204000      4.239561000     -0.888154000
6        3.326084000      3.140025000     -1.082668000
6        3.864397000      1.833605000     -1.018176000
1        4.925541000      1.682075000     -1.194890000
6        3.073733000      0.718849000     -0.744139000
6        3.709454000     -0.610667000     -0.590693000
6        5.055272000     -0.652244000     -0.177134000
1        5.520055000      0.285094000      0.124796000
6        5.791982000     -1.829215000     -0.090334000
6        5.142193000     -3.013691000     -0.484008000
1        5.703227000     -3.943624000     -0.462970000
6        3.806180000     -3.056952000     -0.885714000
6        3.034643000     -1.843604000     -0.875779000
6       -2.266402000     -4.251214000      0.491862000
6       -0.984144000     -4.208725000      1.351012000
1       -0.314883000     -3.403259000      1.030134000
1       -0.443753000     -5.167542000      1.289841000
1       -1.244579000     -4.031674000      2.407808000
6       -3.166677000     -5.366233000      1.052906000
1       -3.412876000     -5.209138000      2.114224000
1       -2.639548000     -6.330230000      0.976515000
1       -4.110669000     -5.456467000      0.492318000
6       -1.932826000     -4.633313000     -0.967128000
1       -2.851993000     -4.655310000     -1.576432000
1       -1.480253000     -5.638288000     -1.001419000
1       -1.236448000     -3.917420000     -1.414470000
6       -6.145109000     -1.359988000      2.090548000
6       -6.714310000      0.067471000      2.060474000
1       -6.055871000      0.782895000      2.576549000
1       -7.691207000      0.091444000      2.568400000
1       -6.860079000      0.421849000      1.028307000
6       -5.950633000     -1.777293000      3.563770000
1       -5.571160000     -2.807736000      3.642346000
1       -6.903811000     -1.724665000      4.116137000
1       -5.227081000     -1.112963000      4.063104000
6       -7.173622000     -2.297563000      1.424203000
1       -7.327522000     -2.017224000      0.370798000
1       -8.143980000     -2.238059000      1.944334000
1       -6.846257000     -3.347794000      1.450825000
6        7.235147000     -1.794281000      0.437920000
6        8.084003000     -0.830182000     -0.417232000
1        8.111524000     -1.161453000     -1.467613000
1        9.120661000     -0.787858000     -0.043809000
1        7.679593000      0.193135000     -0.397394000
6        7.226821000     -1.299394000      1.900345000
1        6.793412000     -0.291034000      1.980017000
1        8.250898000     -1.260272000      2.307746000
1        6.629637000     -1.972257000      2.536202000
6        7.899227000     -3.179472000      0.401061000
1        7.361924000     -3.906698000      1.029068000
1        8.931026000     -3.109967000      0.779901000
1        7.944620000     -3.581867000     -0.622920000
6        3.158791000     -4.377680000     -1.345475000
6        1.979730000     -4.747171000     -0.423717000
1        2.320372000     -4.859540000      0.618794000
1        1.531975000     -5.705667000     -0.736612000
1        1.206778000     -3.974008000     -0.452063000
6        2.648025000     -4.221769000     -2.795402000
1        1.919660000     -3.404043000     -2.861635000
1        2.165000000     -5.153871000     -3.134073000
1        3.484546000     -4.005804000     -3.480260000
6        4.153997000     -5.550377000     -1.327688000
1        5.019557000     -5.371094000     -1.984615000
1        3.648658000     -6.461763000     -1.684226000
1        4.531645000     -5.756858000     -0.313991000
8       -1.138066000     -1.859016000     -0.616924000
6        0.152685000     -0.213269000     -2.658661000
8        0.538451000      0.392726000     -3.571195000
6        3.750021000      3.133978000      2.451598000
6        4.289575000      1.820331000      2.444290000
6        3.440826000      0.719364000      2.485488000
6        2.062040000      0.943027000      2.519673000
6        1.488626000      2.259035000      2.533316000
6        2.379284000      3.350845000      2.492797000
1        4.426682000      3.990907000      2.429918000
1        5.370812000      1.674295000      2.405527000
1        3.839946000     -0.296328000      2.474285000
1        1.986941000      4.370914000      2.498829000
6       -0.466316000      0.906310000      2.775700000
6       -1.813405000      0.641000000      3.028894000
6       -2.688146000      1.716693000      3.145956000
6       -2.205687000      3.044157000      3.012766000
6       -0.861220000      3.302565000      2.782407000
6        0.056856000      2.237535000      2.670628000
1       -2.173613000     -0.385668000      3.109661000
1       -3.748698000      1.535753000      3.328000000
1       -2.907477000      3.878376000      3.088437000
1       -0.510771000      4.332995000      2.685189000
16       0.817384000     -0.281395000      2.651793000
8        0.943055000     -1.156779000      3.847422000
8        0.719374000     -1.168242000      1.416824000
8       -1.383082000     -1.198218000     -3.193018000
1       -1.499113000     -1.601686000     -2.302779000
6       -6.959508000     -0.965019000     -2.340099000
6       -6.701544000      0.411214000     -2.424071000
6       -5.436710000      0.887647000     -2.766803000
6       -4.350050000      0.003820000     -3.039516000
6       -4.639899000     -1.393002000     -2.952419000
6       -5.910164000     -1.855226000     -2.612321000
1       -7.952804000     -1.333837000     -2.074342000
1       -7.503949000      1.127351000     -2.218240000
1       -5.248085000      1.962316000     -2.830200000
1       -3.832827000     -2.101043000     -3.155859000
1       -6.085603000     -2.934344000     -2.551764000
8       -3.173508000      0.461494000     -3.358138000
1       -2.202667000     -0.453719000     -3.288985000
6        4.224594000      4.327986000     -1.445965000
6        3.543162000      5.671525000     -1.141109000
1        4.230950000      6.500564000     -1.368697000
1        2.637144000      5.820979000     -1.747405000
1        3.260169000      5.743653000     -0.079372000
6        5.552089000      4.272818000     -0.663546000
1        5.369624000      4.293915000      0.420208000
1        6.130375000      3.365583000     -0.891244000
1        6.180483000      5.138741000     -0.926061000
6        4.530004000      4.255167000     -2.958630000
1        5.036127000      3.311799000     -3.215837000
1        3.601239000      4.313129000     -3.547760000
1        5.184834000      5.088250000     -3.263482000
6       -3.299883000      4.497510000     -0.827546000
6       -3.292669000      4.771151000     -2.348142000
1       -2.275964000      5.005308000     -2.700300000
1       -3.641826000      3.885460000     -2.901754000
1       -3.948370000      5.621528000     -2.599132000
6       -4.752705000      4.287210000     -0.367386000
1       -5.256253000      3.494765000     -0.939800000
1       -4.799605000      4.019343000      0.699762000
1       -5.327702000      5.215049000     -0.511926000
6       -2.733714000      5.720672000     -0.081161000
1       -3.366914000      6.603712000     -0.263608000
1       -2.701545000      5.536139000      1.003742000
1       -1.715659000      5.973616000     -0.411728000
173
Cr_snow_CO2H_28PhDBTD_PhOH_S_threehalves_C_m2    E(UB3LYP) -5062.206164
Cr     -0.287000   -1.459000    0.644000
O      -1.602000   -2.874000    0.929000
N       0.909000    0.166000    0.639000
N      -1.688000   -0.055000    0.909000
C       2.435000   -2.289000   -0.182000
C       3.161000   -3.297000   -0.902000
C       4.405000   -2.971000   -1.437000
H       4.954000   -3.736000   -1.984000
C       4.983000   -1.691000   -1.328000
C       4.238000   -0.723000   -0.675000
H       4.619000    0.291000   -0.625000
C       2.974000   -0.975000   -0.103000
C       2.272000    0.164000    0.539000
C       3.007000    1.254000    1.005000
H       4.088000    1.190000    0.999000
C       2.378000    2.415000    1.509000
C       0.992000    2.429000    1.507000
H       0.450000    3.298000    1.878000
C       0.258000    1.299000    1.101000
C      -1.170000    1.178000    1.244000
C      -2.006000    2.184000    1.772000
H      -1.566000    3.144000    2.030000
C      -3.348000    1.936000    2.013000
C      -3.846000    0.667000    1.620000
H      -4.890000    0.419000    1.793000
C      -3.020000   -0.297000    1.047000
C      -3.597000   -1.582000    0.587000
C      -4.932000   -1.578000    0.145000
H      -5.432000   -0.613000    0.065000
C      -5.612000   -2.732000   -0.236000
C      -4.912000   -3.946000   -0.114000
H      -5.426000   -4.867000   -0.373000
C      -3.582000   -4.028000    0.307000
C      -2.869000   -2.817000    0.611000
C       2.539000   -4.684000   -1.147000
C       1.291000   -4.492000   -2.037000
H       0.582000   -3.787000   -1.588000
H       0.780000   -5.454000   -2.202000
H       1.589000   -4.092000   -3.020000
C       3.500000   -5.629000   -1.890000
H       3.780000   -5.244000   -2.883000
H       3.006000   -6.602000   -2.042000
H       4.425000   -5.810000   -1.320000
C       2.160000   -5.380000    0.178000
H       3.051000   -5.501000    0.817000
H       1.752000   -6.384000   -0.026000
H       1.412000   -4.801000    0.729000
C       6.343000   -1.401000   -1.979000
C       6.876000   -0.009000   -1.604000
H       6.225000    0.794000   -1.979000
H       7.872000    0.144000   -2.049000
H       6.968000    0.107000   -0.513000
C       6.191000   -1.470000   -3.514000
H       5.842000   -2.463000   -3.837000
H       7.153000   -1.269000   -4.014000
H       5.459000   -0.725000   -3.865000
C       7.384000   -2.445000   -1.524000
H       7.524000   -2.407000   -0.433000
H       8.359000   -2.249000   -2.001000
H       7.084000   -3.469000   -1.792000
C      -7.046000   -2.632000   -0.779000
C      -7.956000   -1.951000    0.265000
H      -7.984000   -2.535000    1.198000
H      -8.987000   -1.862000   -0.115000
H      -7.602000   -0.938000    0.511000
C      -7.040000   -1.788000   -2.072000
H      -6.658000   -0.773000   -1.888000
H      -8.059000   -1.695000   -2.485000
H      -6.400000   -2.254000   -2.839000
C      -7.639000   -4.012000   -1.106000
H      -7.053000   -4.535000   -1.877000
H      -8.666000   -3.897000   -1.487000
H      -7.682000   -4.657000   -0.215000
C      -2.878000   -5.390000    0.448000
C      -1.671000   -5.462000   -0.507000
H      -1.996000   -5.348000   -1.554000
H      -1.161000   -6.436000   -0.415000
H      -0.953000   -4.668000   -0.282000
C      -2.396000   -5.573000    1.904000
H      -1.713000   -4.763000    2.186000
H      -1.869000   -6.536000    2.016000
H      -3.251000   -5.572000    2.599000
C      -3.811000   -6.567000    0.117000
H      -4.694000   -6.597000    0.775000
H      -3.264000   -7.514000    0.251000
H      -4.164000   -6.535000   -0.926000
O       1.305000   -2.620000    0.428000
C       0.100000   -1.493000    2.692000
O      -0.424000   -0.931000    3.632000
O       1.220000   -2.280000    2.989000
H       1.483000   -2.620000    2.089000
C      -3.644000    2.812000   -1.612000
C      -4.189000    1.502000   -1.838000
C      -3.375000    0.416000   -2.108000
C      -1.986000    0.602000   -2.141000
C      -1.400000    1.892000   -1.921000
C      -2.251000    2.969000   -1.662000
H      -5.265000    1.344000   -1.769000
H      -3.808000   -0.573000   -2.264000
H      -1.809000    3.958000   -1.528000
C       0.522000    0.584000   -2.454000
C       1.868000    0.362000   -2.758000
C       2.751000    1.428000   -2.677000
C       2.312000    2.732000   -2.290000
C       0.953000    2.931000   -2.011000
C       0.033000    1.880000   -2.100000
H       2.223000   -0.632000   -3.035000
H       3.799000    1.261000   -2.921000
H       0.603000    3.913000   -1.688000
S      -0.775000   -0.588000   -2.530000
O      -0.938000   -1.224000   -3.866000
O      -0.651000   -1.688000   -1.486000
C      -4.526000    3.966000   -1.357000
C       3.280000    3.839000   -2.162000
C      -4.045000    5.146000   -0.744000
C      -5.899000    3.935000   -1.694000
C      -4.886000    6.223000   -0.472000
C      -6.247000    6.165000   -0.801000
C      -6.742000    5.012000   -1.418000
C       2.891000    5.187000   -2.328000
C       4.634000    3.590000   -1.854000
C       5.550000    4.632000   -1.706000
C       3.805000    6.229000   -2.176000
C       5.143000    5.961000   -1.862000
H      -6.314000    3.057000   -2.191000
H      -7.799000    4.950000   -1.693000
H      -6.908000    7.006000   -0.580000
H      -4.479000    7.112000    0.018000
H      -2.999000    5.208000   -0.441000
H       1.858000    5.420000   -2.594000
H       4.966000    2.564000   -1.694000
H       6.588000    4.403000   -1.452000
H       5.859000    6.778000   -1.743000
H       3.472000    7.261000   -2.312000
C      -4.262000    2.913000    2.763000
C      -4.533000    2.326000    4.167000
H      -5.021000    1.342000    4.101000
H      -3.593000    2.202000    4.727000
H      -5.192000    2.996000    4.744000
C      -5.604000    3.085000    2.024000
H      -5.450000    3.493000    1.016000
H      -6.145000    2.133000    1.926000
H      -6.255000    3.779000    2.580000
C      -3.615000    4.296000    2.928000
H      -4.311000    4.974000    3.446000
H      -2.693000    4.248000    3.527000
H      -3.373000    4.744000    1.953000
C       3.168000    3.579000    2.124000
C       2.882000    3.599000    3.642000
H       1.816000    3.787000    3.846000
H       3.145000    2.631000    4.098000
H       3.469000    4.389000    4.140000
C       2.726000    4.915000    1.497000
H       3.277000    5.753000    1.955000
H       2.925000    4.925000    0.416000
H       1.652000    5.104000    1.647000
C       4.683000    3.424000    1.917000
H       5.071000    2.517000    2.400000
H       4.938000    3.385000    0.849000
H       5.206000    4.288000    2.356000
C       6.806000   -1.128000    2.335000
C       6.537000   -0.053000    3.193000
C       5.280000    0.088000    3.783000
C       4.263000   -0.847000    3.521000
C       4.539000   -1.934000    2.673000
C       5.798000   -2.063000    2.085000
H       7.787000   -1.231000    1.867000
H       7.312000    0.689000    3.401000
H       5.062000    0.927000    4.447000
H       3.760000   -2.664000    2.456000
H       5.979000   -2.899000    1.406000
O       3.060000   -0.662000    4.102000
H       2.404000   -1.318000    3.757000
173
Cr_snow_CO2H_28PhDBTD_PhOH_S_threehalves_C_m2_TS    E(UB3LYP) -5062.180528
1        2.213113000     -1.902249000      3.311024000
8        1.458451000     -2.655215000      3.006993000
24      -0.263186000     -1.450111000      0.633428000
8       -1.541365000     -2.909169000      0.857533000
7        0.862278000      0.223948000      0.715032000
7       -1.715093000     -0.103172000      0.955347000
6        2.480959000     -2.127377000     -0.214026000
6        3.248704000     -3.079679000     -0.967607000
6        4.497576000     -2.700565000     -1.451180000
1        5.078284000     -3.423320000     -2.020411000
6        5.045138000     -1.417041000     -1.255500000
6        4.260498000     -0.499339000     -0.575898000
1        4.621810000      0.517473000     -0.469194000
6        2.984006000     -0.804304000     -0.053524000
6        2.228075000      0.288514000      0.600723000
6        2.904598000      1.421414000      1.059246000
1        3.987390000      1.411021000      1.049007000
6        2.231350000      2.547307000      1.566235000
6        0.842143000      2.489141000      1.581338000
1        0.258750000      3.331824000      1.948053000
6        0.170172000      1.327150000      1.181205000
6       -1.258611000      1.144327000      1.317473000
6       -2.130297000      2.103569000      1.861268000
1       -1.728129000      3.072448000      2.144530000
6       -3.467257000      1.799866000      2.084236000
6       -3.909365000      0.529347000      1.650882000
1       -4.947003000      0.241152000      1.800859000
6       -3.046989000     -0.393909000      1.063008000
6       -3.578947000     -1.677808000      0.554916000
6       -4.912892000     -1.703825000      0.107421000
1       -5.450076000     -0.756847000      0.062169000
6       -5.547120000     -2.864691000     -0.324487000
6       -4.802012000     -4.056375000     -0.255117000
1       -5.279833000     -4.983576000     -0.558570000
6       -3.471755000     -4.107048000      0.167048000
6       -2.809058000     -2.885534000      0.530369000
6        2.670825000     -4.470409000     -1.289850000
6        1.430966000     -4.275346000     -2.189376000
1        0.694313000     -3.613759000     -1.720870000
1        0.952316000     -5.244519000     -2.405556000
1        1.730207000     -3.823271000     -3.149779000
6        3.671164000     -5.350782000     -2.060134000
1        3.956896000     -4.909513000     -3.027208000
1        3.207377000     -6.327670000     -2.268623000
1        4.591006000     -5.534317000     -1.482423000
6        2.296253000     -5.238055000     -0.002874000
1        3.181744000     -5.355470000      0.644211000
1        1.927736000     -6.245527000     -0.257697000
1        1.520112000     -4.712807000      0.561477000
6        6.426342000     -1.073070000     -1.833344000
6        6.932610000      0.292508000     -1.342348000
1        6.290159000      1.116838000     -1.684480000
1        7.942820000      0.481783000     -1.737860000
1        6.983298000      0.331721000     -0.243294000
6        6.334851000     -1.040392000     -3.373711000
1        6.001810000     -2.010177000     -3.774736000
1        7.314974000     -0.805974000     -3.821756000
1        5.614852000     -0.274843000     -3.704810000
6        7.457292000     -2.138608000     -1.405351000
1        7.534886000     -2.183345000     -0.308269000
1        8.452129000     -1.895162000     -1.813233000
1        7.187253000     -3.141286000     -1.768689000
6       -6.982570000     -2.795804000     -0.869766000
6       -7.920150000     -2.195947000      0.199068000
1       -7.927471000     -2.820563000      1.106566000
1       -8.953214000     -2.131095000     -0.180952000
1       -7.606746000     -1.182022000      0.490484000
6       -7.004719000     -1.896502000     -2.124782000
1       -6.663922000     -0.875643000     -1.894528000
1       -8.024327000     -1.826061000     -2.538923000
1       -6.343534000     -2.302325000     -2.906967000
6       -7.521304000     -4.181077000     -1.259079000
1       -6.914324000     -4.647388000     -2.050353000
1       -8.550910000     -4.088923000     -1.638984000
1       -7.542391000     -4.866512000     -0.397584000
6       -2.712166000     -5.444928000      0.241806000
6       -1.502545000     -5.416853000     -0.713204000
1       -1.832216000     -5.261655000     -1.753722000
1       -0.955514000     -6.373770000     -0.671846000
1       -0.815716000     -4.608411000     -0.446687000
6       -2.221778000     -5.682627000      1.687567000
1       -1.566634000     -4.864609000      2.011563000
1       -1.661985000     -6.631024000      1.750505000
1       -3.076022000     -5.747196000      2.381591000
6       -3.596436000     -6.640156000     -0.151319000
1       -4.476930000     -6.738636000      0.502979000
1       -3.011549000     -7.569417000     -0.064656000
1       -3.950337000     -6.568386000     -1.191685000
8        1.344440000     -2.519053000      0.337217000
6       -0.060876000     -1.528017000      2.706167000
8       -0.465196000     -1.176330000      3.734524000
1        1.614720000     -2.788601000      2.044777000
6       -3.689215000      2.800058000     -1.540408000
6       -4.214642000      1.487548000     -1.783105000
6       -3.385686000      0.419784000     -2.081217000
6       -2.002229000      0.634036000     -2.131461000
6       -1.435063000      1.928165000     -1.896928000
6       -2.299280000      2.985400000     -1.605932000
1       -5.287240000      1.310900000     -1.701808000
1       -3.802315000     -0.574719000     -2.246165000
1       -1.875245000      3.979615000     -1.456923000
6        0.508440000      0.655868000     -2.446714000
6        1.858931000      0.451829000     -2.741163000
6        2.724225000      1.531848000     -2.656383000
6        2.264414000      2.825423000     -2.267142000
6        0.902470000      3.003854000     -1.985054000
6       -0.000459000      1.940177000     -2.081958000
1        2.230361000     -0.536607000     -3.016685000
1        3.776317000      1.382007000     -2.895400000
1        0.539132000      3.979531000     -1.658133000
16      -0.771846000     -0.534211000     -2.520957000
8       -0.924004000     -1.188047000     -3.847404000
8       -0.631734000     -1.625343000     -1.466348000
6       -4.587990000      3.931857000     -1.243366000
6        3.213285000      3.950395000     -2.139417000
6       -4.126190000      5.084323000     -0.568302000
6       -5.954529000      3.901321000     -1.601597000
6       -4.982454000      6.139165000     -0.257721000
6       -6.336788000      6.082807000     -0.609338000
6       -6.812948000      4.955853000     -1.287458000
6        2.804674000      5.287943000     -2.327226000
6        4.565108000      3.724508000     -1.808333000
6        5.462978000      4.782304000     -1.659045000
6        3.700253000      6.346507000     -2.175450000
6        5.036852000      6.102185000     -1.837634000
1       -6.351273000      3.043210000     -2.145849000
1       -7.864773000      4.897257000     -1.579424000
1       -7.010056000      6.905594000     -0.358188000
1       -4.592145000      7.007086000      0.279949000
1       -3.084893000      5.140362000     -0.248331000
1        1.772362000      5.500661000     -2.611211000
1        4.909176000      2.705730000     -1.632509000
1        6.500452000      4.572481000     -1.386895000
1        5.737909000      6.931485000     -1.718365000
1        3.353709000      7.371652000     -2.329040000
6       -4.425774000      2.723463000      2.845156000
6       -4.718499000      2.077552000      4.218206000
1       -5.183190000      1.086247000      4.104012000
1       -3.790340000      1.952270000      4.797995000
1       -5.406806000      2.710702000      4.801845000
6       -5.750261000      2.889834000      2.073428000
1       -5.579174000      3.344151000      1.089156000
1       -6.260273000      1.927062000      1.920721000
1       -6.436231000      3.540944000      2.638698000
6       -3.818381000      4.114774000      3.078962000
1       -4.544248000      4.754295000      3.604561000
1       -2.910380000      4.066102000      3.699147000
1       -3.563901000      4.606604000      2.129350000
6        2.963857000      3.762844000      2.149057000
6        2.664166000      3.825791000      3.662987000
1        1.588049000      3.954461000      3.855534000
1        2.987021000      2.897561000      4.160974000
1        3.196666000      4.671373000      4.128676000
6        2.466836000      5.053667000      1.468233000
1        2.975847000      5.931696000      1.898201000
1        2.674614000      5.031338000      0.389043000
1        1.384359000      5.197866000      1.604365000
6        4.485542000      3.669451000      1.958364000
1        4.908836000      2.793967000      2.471683000
1        4.754199000      3.610227000      0.894728000
1        4.966511000      4.567127000      2.377087000
6        7.038728000     -1.610379000      2.542512000
6        6.608006000     -0.340656000      2.955123000
6        5.281759000     -0.115373000      3.320513000
6        4.304343000     -1.153948000      3.281091000
6        4.768997000     -2.438808000      2.862976000
6        6.100078000     -2.652137000      2.507548000
1        8.079122000     -1.784069000      2.258424000
1        7.321446000      0.489173000      2.993404000
1        4.953037000      0.875241000      3.644709000
1        4.049233000     -3.260319000      2.821033000
1        6.412255000     -3.651505000      2.187072000
8        3.070285000     -0.925640000      3.625443000
161
Cr_snow_CO2H_TPTD_PhOH_S_threehalves_C_m2    E(UB3LYP) -4830.094912
H       2.545000   -0.622000    3.631000
C       6.887000   -0.682000    2.015000
C       6.680000    0.472000    2.780000
C       5.455000    0.699000    3.410000
C       4.407000   -0.229000    3.280000
C       4.621000   -1.396000    2.525000
C       5.848000   -1.611000    1.897000
H       7.843000   -0.852000    1.516000
H       7.480000    1.210000    2.885000
H       5.286000    1.601000    4.001000
H       3.818000   -2.124000    2.412000
H       5.981000   -2.510000    1.291000
O       3.236000    0.040000    3.891000
O       1.310000   -1.627000    3.021000
Cr     -0.260000   -1.097000    0.634000
O      -1.582000   -2.452000    1.090000
N       0.951000    0.494000    0.423000
N      -1.638000    0.345000    0.735000
C       2.422000   -2.063000   -0.161000
C       3.115000   -3.154000   -0.783000
C       4.324000   -2.899000   -1.429000
H       4.847000   -3.727000   -1.903000
C       4.892000   -1.614000   -1.527000
C       4.185000   -0.571000   -0.950000
H       4.556000    0.444000   -1.050000
C       2.965000   -0.753000   -0.268000
C       2.308000    0.454000    0.290000
C       3.075000    1.568000    0.623000
H       4.154000    1.475000    0.598000
C       2.479000    2.789000    1.016000
C       1.093000    2.832000    1.042000
H       0.575000    3.748000    1.320000
C       0.329000    1.683000    0.770000
C      -1.099000    1.605000    0.912000
C      -1.920000    2.689000    1.292000
H      -1.463000    3.666000    1.417000
C      -3.271000    2.504000    1.523000
C      -3.790000    1.199000    1.308000
H      -4.844000    1.002000    1.492000
C      -2.978000    0.147000    0.893000
C      -3.575000   -1.187000    0.632000
C      -4.923000   -1.235000    0.232000
H      -5.417000   -0.289000    0.016000
C      -5.628000   -2.423000    0.059000
C      -4.940000   -3.615000    0.350000
H      -5.473000   -4.557000    0.260000
C      -3.598000   -3.649000    0.736000
C      -2.860000   -2.417000    0.819000
C       2.497000   -4.564000   -0.801000
C       1.198000   -4.500000   -1.633000
H       0.512000   -3.740000   -1.243000
H       0.687000   -5.477000   -1.633000
H       1.432000   -4.238000   -2.678000
C       3.425000   -5.600000   -1.462000
H       3.642000   -5.355000   -2.513000
H       2.935000   -6.586000   -1.448000
H       4.383000   -5.695000   -0.928000
C       2.202000   -5.070000    0.628000
H       3.131000   -5.103000    1.222000
H       1.790000   -6.093000    0.589000
H       1.485000   -4.419000    1.136000
C       6.206000   -1.408000   -2.295000
C       6.710000    0.040000   -2.194000
H       6.000000    0.753000   -2.642000
H       7.666000    0.143000   -2.731000
H       6.876000    0.337000   -1.147000
C       5.980000   -1.743000   -3.785000
H       5.648000   -2.785000   -3.917000
H       6.909000   -1.608000   -4.364000
H       5.207000   -1.087000   -4.217000
C       7.300000   -2.336000   -1.726000
H       7.494000   -2.105000   -0.668000
H       8.243000   -2.208000   -2.283000
H       7.014000   -3.396000   -1.794000
C      -7.079000   -2.388000   -0.447000
C      -7.944000   -1.527000    0.498000
H      -7.945000   -1.946000    1.516000
H      -8.987000   -1.485000    0.143000
H      -7.570000   -0.494000    0.560000
C      -7.109000   -1.771000   -1.862000
H      -6.707000   -0.747000   -1.860000
H      -8.140000   -1.729000   -2.251000
H      -6.502000   -2.368000   -2.561000
C      -7.702000   -3.791000   -0.520000
H      -7.151000   -4.446000   -1.213000
H      -8.740000   -3.722000   -0.880000
H      -7.721000   -4.280000    0.467000
C      -2.910000   -4.983000    1.089000
C      -1.723000   -5.243000    0.141000
H      -2.062000   -5.278000   -0.907000
H      -1.250000   -6.213000    0.374000
H      -0.972000   -4.455000    0.235000
C      -2.400000   -4.926000    2.547000
H      -1.700000   -4.090000    2.676000
H      -1.883000   -5.864000    2.810000
H      -3.240000   -4.795000    3.248000
C      -3.870000   -6.180000    0.980000
H      -4.738000   -6.080000    1.651000
H      -3.336000   -7.101000    1.263000
H      -4.246000   -6.317000   -0.046000
O       1.319000   -2.305000    0.535000
C       0.172000   -0.892000    2.665000
O      -0.334000   -0.226000    3.546000
H       1.546000   -2.075000    2.162000
C      -3.824000    2.788000   -1.993000
C      -4.325000    1.474000   -2.155000
C      -3.484000    0.369000   -2.330000
C      -2.106000    0.595000   -2.330000
C      -1.602000    1.918000   -2.171000
C      -2.441000    3.030000   -1.992000
H      -5.407000    1.317000   -2.145000
H      -3.900000   -0.632000   -2.447000
C       0.440000    0.775000   -2.565000
C       1.811000    0.749000   -2.842000
C       2.510000    1.957000   -2.783000
C       1.873000    3.190000   -2.483000
C       0.491000    3.237000   -2.245000
C      -0.205000    2.016000   -2.291000
H       2.330000   -0.183000   -3.069000
H       3.586000    1.952000   -2.972000
S      -0.761000   -0.516000   -2.600000
O      -0.820000   -1.250000   -3.894000
O      -0.607000   -1.526000   -1.473000
H      -4.533000    3.608000   -1.879000
H       2.477000    4.098000   -2.456000
C      -1.758000    4.322000   -1.828000
C      -0.329000    4.423000   -1.950000
C       0.270000    5.689000   -1.776000
C      -0.478000    6.821000   -1.480000
C      -1.873000    6.721000   -1.356000
C      -2.493000    5.491000   -1.533000
H       1.352000    5.778000   -1.866000
H       0.020000    7.784000   -1.342000
H      -2.471000    7.605000   -1.120000
H      -3.576000    5.423000   -1.432000
C      -4.185000    3.604000    2.076000
C      -4.636000    3.195000    3.496000
H      -5.190000    2.244000    3.485000
H      -3.765000    3.071000    4.160000
H      -5.293000    3.966000    3.930000
C      -5.431000    3.772000    1.183000
H      -5.146000    4.103000    0.175000
H      -5.992000    2.831000    1.080000
H      -6.112000    4.523000    1.615000
C      -3.468000    4.960000    2.164000
H      -4.163000    5.727000    2.540000
H      -2.611000    4.922000    2.854000
H      -3.100000    5.287000    1.181000
C       3.315000    3.984000    1.495000
C       3.144000    4.096000    3.027000
H       2.098000    4.319000    3.292000
H       3.417000    3.149000    3.518000
H       3.780000    4.898000    3.437000
C       4.809000    3.805000    1.178000
H       5.239000    2.938000    1.698000
H       4.975000    3.672000    0.097000
H       5.367000    4.699000    1.499000
C       2.838000    5.288000    0.830000
H       3.411000    6.146000    1.219000
H       2.985000    5.242000   -0.259000
H       1.773000    5.486000    1.015000
161
Cr_snow_CO2H_TPTD_PhOH_S_threehalves_C_m2_TS    E(UB3LYP) -4830.069922
H       2.389000   -1.105000    3.308000
O       1.620000   -1.870000    3.086000
H       1.773000   -2.126000    2.146000
C       7.133000   -1.063000    2.155000
C       6.782000    0.251000    2.498000
C       5.502000    0.557000    2.960000
C       4.493000   -0.442000    3.096000
C       4.878000   -1.774000    2.747000
C       6.162000   -2.067000    2.290000
H       8.138000   -1.300000    1.797000
H       7.522000    1.053000    2.404000
H       5.241000    1.585000    3.225000
H       4.134000   -2.569000    2.838000
H       6.411000   -3.100000    2.027000
O       3.300000   -0.142000    3.522000
Cr     -0.178000   -1.074000    0.606000
O      -1.421000   -2.510000    1.025000
N       0.921000    0.604000    0.470000
N      -1.644000    0.283000    0.761000
C       2.544000   -1.824000   -0.230000
C       3.299000   -2.846000   -0.896000
C       4.486000   -2.493000   -1.535000
H       5.056000   -3.269000   -2.042000
C       4.980000   -1.174000   -1.579000
C       4.218000   -0.199000   -0.954000
H       4.530000    0.840000   -1.016000
C       3.012000   -0.480000   -0.278000
C       2.279000    0.660000    0.318000
C       2.966000    1.823000    0.662000
H       4.049000    1.804000    0.627000
C       2.299000    2.989000    1.085000
C       0.910000    2.938000    1.120000
H       0.331000    3.811000    1.414000
C       0.230000    1.747000    0.830000
C      -1.196000    1.574000    0.961000
C      -2.081000    2.594000    1.357000
H      -1.686000    3.595000    1.505000
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