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27 27 CONVERGED -1.02732218 0.00051288 0.00100000 T 0.00024372 0.00066667 T 0.00051288 0.00024372 0.00160986 0.01000000 T 0.00071849 0.00666667 T NOSYM 1 O H H H O H H 15.99491400 1.00782500 1.00782500 1.00782500 15.99491400 1.00782500 1.00782500 1.000000 298.150000 11.6324 208.7598 209.6236 1 NOSYM 298.15 36.757 20.859 3.626 61.242 0.889 0.889 35.167 36.944 2.981 2.981 6.929 12.890 1.491883 -305.027 375.740 386.812 588.734 591.170 605.372 905.598 1403.791 1461.315 1604.478 1629.896 3592.164 3596.939 3660.943 3662.752 O H H H O H H -0.022 0.025 -0.012 0.002 0.012 -0.008 -0.203 -0.236 0.397 0.445 -0.116 -0.183 0.030 -0.001 -0.020 0.006 -0.330 0.392 -0.374 0.295 -0.091 -0.002 0.021 0.015 -0.308 0.227 0.011 -0.029 -0.421 -0.438 0.220 0.050 0.114 0.002 0.031 0.015 -0.072 -0.562 -0.217 0.182 -0.115 0.049 -0.005 -0.016 -0.038 0.119 0.179 -0.304 -0.080 -0.048 0.211 0.035 0.285 0.565 0.012 0.026 0.003 0.018 -0.007 0.191 -0.202 -0.559 -0.113 0.165 0.207 0.187 0.010 -0.033 0.052 0.184 0.381 0.345 0.089 0.180 0.113 -0.164 -0.194 -0.191 -0.195 -0.445 -0.256 -0.118 -0.295 -0.191 0.019 0.015 -0.066 -0.170 0.017 -0.013 -0.087 -0.103 0.178 0.073 0.315 0.550 -0.017 -0.078 0.024 -0.010 0.141 -0.186 0.164 0.633 0.137 0.031 -0.062 -0.064 -0.045 -0.106 0.148 0.012 0.370 0.525 -0.236 -0.016 -0.012 -0.022 0.085 0.029 -0.100 -0.608 -0.192 0.230 -0.006 0.093 0.005 0.015 0.021 -0.447 -0.656 -0.566 0.033 0.101 -0.038 0.106 -0.015 0.012 0.008 0.023 0.008 -0.003 -0.002 0.117 0.099 -0.022 0.014 -0.021 -0.035 0.025 0.152 0.415 -0.601 0.140 0.357 -0.035 0.227 -0.110 -0.113 0.002 -0.014 0.045 -0.040 -0.074 -0.367 -0.182 0.198 -0.001 -0.048 0.001 -0.002 0.657 -0.259 -0.004 0.077 0.139 -0.231 0.375 0.061 0.157 -0.045 0.009 -0.015 -0.033 -0.170 0.224 0.385 0.074 0.127 -0.033 -0.015 -0.018 -0.126 -0.292 0.448 0.119 0.322 -0.145 0.432 0.056 0.190 0.033 0.013 0.016 0.010 0.045 -0.343 -0.429 -0.099 -0.128 0.013 0.037 0.004 0.461 -0.402 -0.148 -0.143 -0.411 0.006 -0.294 0.041 -0.021 0.008 0.015 0.038 -0.040 -0.114 -0.446 -0.319 0.059 -0.058 -0.029 -0.017 0.006 -0.027 -0.016 -0.018 0.454 -0.161 0.127 0.025 0.434 -0.220 -0.022 0.006 -0.027 0.507 -0.049 -0.039 -0.146 -0.043 0.476 -0.031 -0.018 0.005 -0.003 -0.008 0.011 0.466 -0.167 0.129 0.026 0.445 -0.225 0.022 -0.005 0.027 -0.495 0.049 0.039 0.142 0.042 -0.464 0.001 -0.001 0.001 0.001 0.000 -0.001 -0.014 0.004 -0.003 0.002 0.013 -0.007 0.055 -0.000 -0.045 -0.691 0.081 0.023 -0.176 -0.075 0.688 0.036 -0.052 0.030 0.000 -0.001 0.000 -0.648 0.202 -0.156 0.071 0.631 -0.326 -0.001 -0.000 0.001 0.014 -0.002 -0.001 0.004 0.002 -0.015 -305.027234 375.739593 386.811670 588.734347 591.169960 605.372231 905.597782 1403.791128 1461.314833 1604.478352 1629.896450 3592.163674 3596.939167 3660.943006 3662.752444 1089.640646 1819.058224 679.089421 17.861440 1233.180959 512.556012 19013.192114 634.175198 1201.422808 7.944225 1032.825344 183.989152 68.659283 316.782091 314.227687 -83.310546 171.321406 65.842241 2.635809 182.733107 77.775336 4315.871013 223.146365 440.065918 3.194946 421.953866 165.663337 61.902819 290.691049 288.489549 -305.027 192.373 0.053 0.165 -0.230 80.918 0.00223431 1.595355 1.000000 298.150000 11.6324 208.7598 209.6236 1 NOSYM 298.15 36.757 20.859 5.831 63.447 0.889 0.889 35.801 37.579 2.981 2.981 8.779 14.741 31.9988 AuxInfo=1/0/N:1,5,2/E:(1,2)/CRV:1.3,2.3,3.2/rA:7nO3H2HHO3HH/rB:s1;s1;s1;s2;s5;s5;/rC:-.6576,1.6582,2.1562;-1.1798,.8554,1.4115;.2547,1.3699,2.3746;-.5604,2.5243,1.7055;-1.7225,.0006,.7423;-2.6964,.117,.7767;-1.4785,.1067,-.2022; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -27.967 -27.221 -15.092 -14.895 -14.844 -11.468 -10.206 -9.291 -1.077 0.056 1.331 1.344 3.578 5.032 5.297 5.557 5.838 5.872 A A A A A A A A A A A A A A A A A A 0.00000000002264 0.00000510068111 0.00002406904966 1 2 3 4 5 6 7 O H H H O H H -0.5031 0.3810 0.4060 0.4068 -0.5044 0.4065 0.4072 1.8548 0.4119 0.5295 0.5291 1.8551 0.5292 0.5288 4.6140 0.2072 0.0644 0.0641 4.6149 0.0643 0.0640 0.0343 0.0000 0.0000 0.0000 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 O H H H O H H 0.051776 0.125162 0.193044 0.192772 0.051680 0.192945 0.192621 -0.505598 0.278373 0.434852 0.431694 -0.505549 0.434657 0.431570 -0.204441 0.022575 0.381917 0.317709 -0.273709 0.382730 0.373220 -5.12190853 5.67630177 4.54693639 8.89544711 3.34988678 -2.36550531 -0.25924532 -0.51629120 9.32451221 -2.83359558 -18.5001 20.7340 -5.8362 -21.0204 -3.3323 -27.9549