180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.694000 0.000000 0.000000 }, { -2.231297 32.119290 0.000000 }, { 2.231297 16.059640 27.816124 }] Mg 1.801134 17.133712 9.075845 1.446859 Mg 4.880371 31.041524 18.707178 1.447365 Mg 4.032466 15.352698 8.439968 1.446928 Mg 2.649038 32.799412 19.395905 1.447417 Mg 6.263797 15.692520 10.300311 1.446694 Mg 0.417708 32.516924 17.529165 1.448259 H 3.986057 23.471651 11.760935 0.104027 H 6.672487 21.897645 14.267446 0.096170 H 1.415624 26.303608 15.667432 0.093514 H 2.895667 28.022150 16.706364 0.102589 H 4.787863 29.021382 16.038221 0.122883 H 1.891902 19.282492 11.684997 0.127393 H 3.759329 20.168503 11.044392 0.111931 H 5.216211 21.916435 12.059124 0.091682 H 4.648697 27.931574 13.804030 0.102242 H 4.581548 23.241837 15.560896 0.096174 H 1.759700 20.968755 10.064986 0.120098 H 3.532338 21.073785 10.438835 0.141723 H 2.676379 22.507109 9.694197 0.120811 H 2.150754 23.443706 16.347258 0.126219 H 0.387555 23.297724 15.942533 0.125221 H 1.281609 24.847641 15.562843 0.118072 H 3.375501 27.040746 11.862186 0.121068 H 2.030273 27.071099 13.091381 0.126734 H 2.353459 25.549126 12.123658 0.119364 H 5.694959 25.292813 17.875476 0.116748 H 0.516616 25.185375 16.874373 0.123173 H 6.146870 23.713026 17.065748 0.121159 H -0.476600 14.509086 1.608606 0.103817 H 2.209840 17.466791 1.718480 0.096268 H 5.878279 32.535873 25.018935 0.092271 H 0.664327 32.576343 23.011167 0.102190 H 2.556519 31.498099 22.479879 0.122612 H 4.123245 16.537900 5.274493 0.127170 H 5.990670 15.540115 4.827488 0.112534 H 0.753556 15.544933 2.806369 0.090745 H 2.417346 30.108136 24.540775 0.102365 H 2.350203 33.974495 27.723774 0.095413 H 3.991037 14.291798 4.624152 0.120851 H 5.763676 14.563046 4.346269 0.141284 H 4.907714 13.201509 3.477294 0.120181 H 6.613412 34.554570 27.155769 0.124237 H 4.850212 34.277059 27.484556 0.125748 H 5.744264 33.173280 26.332134 0.118384 H 1.144142 28.871864 26.283177 0.121176 H 6.492918 29.921202 25.642294 0.126070 H 6.816101 29.844115 27.444222 0.119081 H 3.463623 34.953492 24.790286 0.115986 H 4.979276 34.140231 25.383882 0.122962 H 3.915531 35.042141 26.563286 0.121107 H 1.754704 10.198193 14.446582 0.104114 H 4.441143 8.814495 11.830198 0.094745 H 3.646971 37.518379 14.945882 0.092561 H 5.127011 35.759366 15.914717 0.101810 H 0.325202 35.838380 17.114148 0.122967 H 6.354562 12.358537 10.856633 0.127708 H 1.527985 12.470312 11.944244 0.112516 H 2.984864 10.717562 12.950631 0.091833 H 0.186036 38.318149 17.287443 0.102242 H 0.118906 39.141528 12.347577 0.095829 H 6.222352 12.918376 13.126985 0.120290 H 1.300990 12.542099 13.031020 0.141269 H 7.139025 12.470312 14.644633 0.119991 H 4.382113 38.359584 12.129221 0.123057 H 2.618914 38.783077 12.205159 0.124463 H 3.512961 38.336940 13.737271 0.117870 H 5.606839 40.445249 17.486885 0.120565 H 4.261613 39.365559 16.898573 0.127292 H 4.584802 40.964618 16.064368 0.118767 H 1.232314 36.111555 12.966486 0.117001 H 2.747970 37.032254 13.373992 0.123365 H 1.684229 37.602693 12.003214 0.121713 C 2.267304 22.160220 11.760379 0.125410 C 3.089595 23.116090 12.321152 -0.192796 C 2.821298 23.647504 13.578719 0.019488 C 1.704871 23.199439 14.276904 0.113072 C 0.881375 22.245978 13.712515 -0.184400 C 1.160182 21.713120 12.463571 0.008925 C 1.814252 28.238956 16.568396 -0.058261 C 0.996915 27.289349 15.998444 -0.166458 C 6.353923 27.544215 15.832381 0.124492 C 5.859839 28.779523 16.206230 -0.263424 C 0.018653 18.487540 10.960666 0.329614 C 5.345538 18.729880 10.772350 -0.218851 C 4.420227 17.802918 10.089186 0.685664 C 2.256391 30.392072 17.685770 0.687784 C 1.326729 29.481008 16.985638 -0.216752 C -0.035433 29.742138 16.789812 0.331692 C 0.809014 19.472317 11.521995 -0.250188 C 0.291435 20.697508 11.891115 0.115835 C 5.649982 20.935512 11.734232 -0.160637 C 4.844426 19.969042 11.179022 -0.079025 C 5.465026 26.531013 15.257978 0.005298 C 4.624062 26.888019 14.215708 -0.185650 C 3.748152 25.971174 13.671347 0.120117 C 3.724319 24.656370 14.145612 0.020090 C 4.570706 24.298401 15.182319 -0.185460 C 5.408326 25.229218 15.762007 0.123675 C 2.577707 21.646151 10.407681 -0.439980 C 1.360462 23.728926 15.612356 -0.405688 C 2.820768 26.436101 12.623513 -0.401995 C 6.160595 24.831259 16.967001 -0.413247 C 4.498648 15.164319 2.744617 0.128625 C 5.320941 15.172028 1.636423 -0.193349 C 5.052648 15.995406 0.547421 0.019239 C 3.936224 16.824084 0.586364 0.113429 C 3.112726 16.812039 1.694280 -0.185127 C 3.391528 15.996851 2.780222 0.006528 C 6.276911 32.348457 22.892392 -0.057770 C 5.459571 32.329667 23.999752 -0.163949 C 4.122579 32.058420 23.862062 0.121240 C 3.628497 31.764528 22.605329 -0.261264 C 2.249993 16.308087 6.325108 0.329787 C 0.882878 16.023831 6.209393 -0.217483 C -0.042436 15.895675 7.353749 0.686677 C 6.719054 32.239573 20.469051 0.686137 C 5.789389 32.088773 21.608121 -0.220962 C 4.427227 31.788618 21.479889 0.335245 C 3.040356 16.301824 5.191601 -0.248893 C 2.522778 16.008896 3.945995 0.117959 C 1.187325 15.754029 3.818319 -0.161605 C 0.381767 15.756438 4.932911 -0.080309 C 3.233680 32.067573 25.026723 0.007242 C 2.392711 30.986438 25.238682 -0.184443 C 1.516799 30.973430 26.304874 0.116725 C 1.492968 32.041556 27.206395 0.021351 C 2.339359 33.118356 26.998052 -0.183730 C 3.176981 33.154972 25.902097 0.118984 C 4.809045 14.249883 3.866163 -0.441499 C 5.823118 33.775516 27.276213 -0.404132 C 7.283411 29.833516 26.426152 -0.399484 C 3.929255 34.397507 25.644241 -0.410204 C 6.729955 10.854390 13.311128 0.123306 C 7.552244 9.890812 13.858549 -0.192497 C 7.283947 8.536020 13.689984 0.016870 C 6.167523 8.155407 12.952856 0.114811 C 5.344029 9.120913 12.409329 -0.183455 C 5.622836 10.468959 12.572332 0.008355 C 4.045595 35.770447 16.171460 -0.055541 C 3.228259 36.738844 15.634052 -0.164709 C 1.891266 36.755225 15.937805 0.120748 C 1.397179 35.813808 16.820688 -0.261256 C 4.481315 13.383303 10.530350 0.330836 C 3.114199 13.425219 10.834380 -0.217523 C 2.188889 14.480338 10.373189 0.684711 C 4.487728 33.726215 17.477427 0.686783 C 3.558068 34.788079 17.038489 -0.223197 C 2.195905 34.827104 17.362546 0.333679 C 5.271673 12.404789 11.102528 -0.251731 C 4.754091 11.472526 11.979014 0.119308 C 3.418637 11.489389 12.263573 -0.162748 C 2.613083 12.453450 11.704190 -0.079021 C 1.002372 37.759274 15.347546 0.007848 C 0.161404 38.483403 16.177858 -0.184518 C -0.714504 39.413257 15.656027 0.116760 C -0.738331 39.659933 14.280242 0.021601 C 0.108059 38.941104 13.451878 -0.183517 C 0.945677 37.973670 13.968145 0.120102 C 7.040357 12.282896 13.542280 -0.438897 C 3.591819 38.853418 12.743679 -0.400850 C 5.052109 40.088243 16.582582 -0.399925 C 1.697950 37.129094 13.021006 -0.413436 O 0.630417 17.279213 10.690849 -0.792054 O 4.804663 16.682757 9.655533 -0.768748 O 3.225483 18.156069 9.938701 -0.641459 O 3.452139 30.036030 17.823460 -0.650299 O 1.873561 31.502115 18.147517 -0.769512 O 6.052292 30.945166 17.089948 -0.790177 O 2.861756 16.678582 7.506459 -0.793473 O 0.341998 16.080200 8.540663 -0.769882 O 5.456819 15.588775 7.123153 -0.640844 O 1.220803 32.536837 20.708548 -0.649286 O 6.336227 32.084437 19.276852 -0.766814 O 3.820953 31.447030 20.287968 -0.790768 O 5.093083 14.221135 9.618816 -0.792808 O 2.573328 15.415973 9.619928 -0.769383 O 0.994144 14.434086 10.754270 -0.641034 O 5.683478 33.784993 17.100240 -0.647772 O 4.104896 32.771308 18.207878 -0.768062 O 1.589627 33.965664 18.254331 -0.790766 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mg 1.801134 17.133712 9.075845 1.446859 23.865649 0.32330681E+03 0.71192550E+04 9.418896 7.798165 -0.920771 1.868207 0.999665 17.218384 49.266885 0.394353 0.705344 -0.924873 -0.027910 0.059341 -0.016431 0.067604 -0.057255 0.031027 -0.061049 -0.101286 -0.083962 -0.064184 -0.057520 0.121704 12.587570 15.469027 0.784883 0.450171 10.285442 3.732814 12.008242 0.000001 2 Mg 4.880371 31.041524 18.707178 1.447365 24.171026 0.32915841E+03 0.72815475E+04 9.513349 7.877871 -0.927450 1.865903 0.999679 17.265090 49.533537 0.391601 0.707040 -0.924208 0.028077 -0.060541 0.014421 0.068275 -0.059233 0.028622 -0.057787 -0.104151 -0.092766 -0.064139 -0.057434 0.121572 12.671560 15.746573 0.598069 0.343236 9.974531 3.610008 12.293575 0.000001 3 Mg 4.032466 15.352698 8.439968 1.446928 23.867863 0.32335408E+03 0.71203802E+04 9.418523 7.797986 -0.916795 1.869463 0.999675 17.219360 49.265994 0.394424 0.705209 -0.924940 -0.028015 -0.044188 -0.042475 0.067391 0.055292 0.034291 0.070222 -0.084635 -0.034128 -0.063954 -0.057379 0.121333 12.586853 15.469348 -0.002881 -0.902599 8.344054 -2.612497 13.947157 0.000001 4 Mg 2.649038 32.799412 19.395905 1.447417 24.226195 0.33002147E+03 0.73062506E+04 9.531783 7.891325 -0.926757 1.865770 0.999663 17.280969 49.616546 0.390989 0.707602 -0.923920 0.027737 0.042867 0.044964 0.068034 0.054590 0.036751 0.071034 -0.081140 -0.022442 -0.064362 -0.057025 0.121386 12.699467 15.783725 -0.002154 -0.691906 8.605107 -2.817054 13.709568 0.000001 5 Mg 6.263797 15.692520 10.300311 1.446694 23.899406 0.32386240E+03 0.71346687E+04 9.428085 7.805211 -0.925608 1.866506 0.999677 17.229012 49.310940 0.394142 0.705407 -0.924837 -0.027580 -0.015238 0.059518 0.067344 0.001892 -0.065128 -0.009722 0.020825 0.282914 -0.064225 -0.057468 0.121692 12.601325 15.487393 -0.781729 0.453832 14.826757 -1.121734 7.489824 0.000001 6 Mg 0.417708 32.516924 17.529165 1.448259 24.133704 0.32854524E+03 0.72645989E+04 9.504540 7.871176 -0.928088 1.865826 0.999671 17.250453 49.480082 0.391719 0.707156 -0.924170 0.028537 0.017079 -0.059319 0.068006 0.003518 -0.065647 -0.013776 0.020508 0.276766 -0.064196 -0.056837 0.121032 12.658656 15.731349 -0.595833 0.348098 14.823665 -0.798330 7.420954 0.000001 7 H 3.986057 23.471651 11.760935 0.104027 2.008298 0.17823988E+02 0.20978800E+03 2.469861 2.343176 -1.247486 2.242637 0.994327 4.128283 11.898434 0.450499 1.155144 -0.741165 0.037183 0.013627 -0.023031 0.045812 0.014044 -0.011254 0.003037 0.010927 0.002463 -0.019654 0.001240 0.018414 2.563211 3.062498 0.119872 -0.449000 2.473877 0.199093 2.153259 -0.000001 8 H 6.672487 21.897645 14.267446 0.096170 2.120396 0.19016918E+02 0.22661572E+03 2.501499 2.373136 -1.422363 2.141484 0.995693 4.289908 12.286667 0.462828 1.110546 -0.751362 -0.035467 -0.015492 0.020995 0.044031 0.015375 -0.011157 0.002109 0.010336 0.008786 -0.020764 0.001716 0.019048 2.579134 3.099251 0.329776 -0.448690 2.298911 0.276596 2.339239 -0.000001 9 H 1.415624 26.303608 15.667432 0.093514 1.625760 0.11672515E+02 0.12669924E+03 2.312965 1.994916 -1.613974 2.070732 0.990078 4.513411 13.548776 0.441348 1.278545 -0.704857 0.018053 -0.034523 -0.010655 0.040389 -0.004222 0.007135 0.009735 0.006438 -0.023028 -0.016965 0.007002 0.009963 2.692415 2.162981 -0.394854 -0.288384 4.075267 0.763872 1.838995 -0.000000 10 H 2.895667 28.022150 16.706364 0.102589 1.932689 0.15554389E+02 0.17840902E+03 2.448177 2.208056 -1.483900 2.128546 0.993960 4.329376 12.653793 0.454301 1.175435 -0.731894 0.050754 -0.013033 0.008198 0.053038 -0.011362 0.004581 0.001247 0.006933 -0.047984 -0.017266 -0.002854 0.020119 2.707879 4.036888 -0.153384 0.089766 2.240540 0.314174 1.846211 0.000000 11 H 4.787863 29.021382 16.038221 0.122883 1.947817 0.16068069E+02 0.18604112E+03 2.463775 2.245606 -1.748560 2.014586 0.992912 4.402106 12.980918 0.449496 1.176887 -0.730736 -0.039901 0.017514 -0.005495 0.043921 -0.006587 0.009184 -0.001298 0.006821 -0.057472 -0.021603 0.002660 0.018943 2.704537 3.837846 -0.254079 0.057712 2.334392 0.362148 1.941374 0.000000 12 H 1.891902 19.282492 11.684997 0.127393 2.020953 0.16892060E+02 0.19817737E+03 2.556543 2.330520 -1.701461 2.052227 0.990895 4.304730 12.806260 0.432993 1.205741 -0.725828 0.042575 -0.008822 0.006169 0.043914 -0.001469 0.009620 -0.000768 0.008026 -0.048417 -0.019110 0.003824 0.015287 2.829262 4.089648 -0.158981 -0.002633 2.492327 0.244698 1.905810 0.000000 13 H 3.759329 20.168503 11.044392 0.111931 1.483896 0.10170906E+02 0.10669861E+03 2.138977 1.831284 -1.740224 2.021446 0.991339 4.418071 13.052163 0.472198 1.236469 -0.710548 -0.045822 0.009877 -0.007182 0.047421 0.000255 -0.005813 0.004274 0.013071 -0.018485 -0.010517 -0.001094 0.011611 2.418673 3.264057 -0.719200 0.259856 2.470166 -0.105079 1.521797 -0.000000 14 H 5.216211 21.916435 12.059124 0.091682 1.828799 0.14538197E+02 0.16461159E+03 2.365415 2.134051 -1.551539 2.074099 0.994274 4.585598 13.489880 0.460496 1.174709 -0.729111 -0.014889 0.037718 0.013919 0.042873 -0.000206 0.003642 0.010170 -0.009266 -0.040398 -0.017718 0.002634 0.015084 2.635184 2.772943 -0.830934 -0.194143 3.216311 0.737225 1.916299 -0.000000 15 H 4.648697 27.931574 13.804030 0.102242 2.097492 0.19038040E+02 0.22617974E+03 2.466481 2.364307 -1.368323 2.173516 0.995747 4.157535 11.761495 0.468228 1.101075 -0.755472 -0.000876 0.042533 -0.018094 0.046230 0.004938 0.009713 -0.012040 -0.020761 -0.027068 -0.021564 0.001630 0.019934 2.509783 2.145564 0.214606 0.132984 3.269632 -0.082439 2.114152 0.000000 16 H 4.581548 23.241837 15.560896 0.096174 2.057808 0.18896605E+02 0.22465320E+03 2.451531 2.366946 -1.324283 2.187356 0.996060 4.232032 12.076470 0.463397 1.111794 -0.751726 -0.000177 -0.042227 0.012784 0.044120 0.004380 0.010917 -0.008247 -0.029375 -0.024905 -0.022286 0.001079 0.021207 2.495215 2.491726 0.037845 0.105272 3.044481 -0.058101 1.949439 -0.000001 17 H 1.759700 20.968755 10.064986 0.120098 1.836382 0.15754232E+02 0.17964406E+03 2.284809 2.159684 -1.351304 2.169643 0.998763 4.175914 11.814673 0.483811 1.110234 -0.749166 -0.022890 -0.015246 -0.003387 0.027710 0.002398 0.006973 0.011221 0.009687 0.005789 -0.014085 -0.000556 0.014641 2.444974 2.784907 0.642012 0.284219 2.464387 0.395951 2.085628 0.000000 18 H 3.532338 21.073785 10.438835 0.141723 1.544658 0.10899668E+02 0.11565588E+03 2.168023 1.873324 -1.547897 2.113675 0.992848 4.147887 12.089226 0.478088 1.207379 -0.719012 0.023269 -0.013524 0.003978 0.027206 0.001561 -0.007007 0.007204 0.002833 0.021265 -0.010951 -0.001816 0.012767 2.411784 2.970073 -1.138378 0.193864 2.649407 -0.167222 1.615872 0.000000 19 H 2.676379 22.507109 9.694197 0.120811 1.693635 0.14400832E+02 0.15822871E+03 2.062600 1.986912 -1.014164 2.314141 0.999636 3.788445 10.029502 0.542260 1.028019 -0.774992 0.000308 0.025035 -0.008941 0.026585 -0.000088 -0.002492 -0.004266 -0.020199 0.003244 -0.011193 -0.000177 0.011370 2.043937 1.685702 0.011131 -0.009403 2.273400 -0.400867 2.172708 -0.000000 20 H 2.150754 23.443706 16.347258 0.126219 1.636250 0.14182862E+02 0.15632514E+03 2.072603 2.019449 -1.086360 2.298360 0.999297 3.809070 10.332279 0.515357 1.078284 -0.760486 0.021095 -0.012887 0.012998 0.027928 -0.006631 0.007519 -0.000234 -0.000929 0.010227 -0.010673 0.000432 0.010241 2.107985 2.580002 -0.215025 0.396922 1.740181 -0.068607 2.003770 -0.000001 21 H 0.387555 23.297724 15.942533 0.125221 1.667501 0.13528416E+02 0.14988768E+03 2.210814 2.046004 -1.728754 2.028942 0.992969 4.213235 12.112589 0.476420 1.160372 -0.734077 -0.028152 -0.008731 0.005908 0.030061 0.003234 -0.006157 -0.004910 -0.004272 -0.011375 -0.008797 -0.001059 0.009856 2.355760 2.977870 -0.096654 -0.627923 2.019545 0.313565 2.069865 -0.000000 22 H 1.281609 24.847641 15.562843 0.118072 1.449332 0.10907916E+02 0.11679896E+03 2.169049 1.941391 -1.784432 2.000415 0.992398 4.519844 13.623130 0.441462 1.295733 -0.700177 -0.008361 0.026760 -0.007175 0.028940 0.000645 0.000685 -0.001099 -0.013624 0.007198 -0.008094 0.002130 0.005965 2.478029 1.989932 -0.375219 -0.345730 3.653495 0.597496 1.790659 -0.000000 23 H 3.375501 27.040746 11.862186 0.121068 1.735730 0.14937758E+02 0.16560983E+03 2.095258 2.025570 -1.133726 2.268568 0.999291 3.816387 10.143524 0.536370 1.030008 -0.774745 0.023077 0.010885 -0.015224 0.029712 0.004302 -0.004997 -0.006856 0.010736 0.003176 -0.010197 -0.001394 0.011592 2.064914 1.928835 0.264520 -0.283769 2.028826 -0.378241 2.237081 -0.000001 24 H 2.030273 27.071099 13.091381 0.126734 1.771696 0.15378856E+02 0.17382244E+03 2.222260 2.130405 -1.199925 2.245472 0.998990 3.998471 11.160322 0.489658 1.106704 -0.751865 -0.016779 0.013773 0.020473 0.029840 -0.007353 -0.002323 0.004267 0.004229 -0.011456 -0.007405 -0.003506 0.010911 2.313119 2.678960 -0.654705 -0.419706 2.265287 0.368326 1.995109 -0.000000 25 H 2.353459 25.549126 12.123658 0.119364 1.810321 0.15562595E+02 0.17609423E+03 2.225943 2.117544 -1.287455 2.192116 0.999095 4.089240 11.350789 0.500990 1.080474 -0.757796 -0.009143 -0.028294 -0.009277 0.031148 0.007095 0.008615 0.007285 0.008273 0.005925 -0.010041 -0.006028 0.016068 2.351177 2.032814 0.400614 0.312564 2.940984 0.598246 2.079733 -0.000001 26 H 5.694959 25.292813 17.875476 0.116748 1.782053 0.14985823E+02 0.16655441E+03 2.156381 2.045037 -1.004717 2.325094 0.999582 3.811224 10.197880 0.526596 1.046533 -0.770379 -0.013860 0.014898 0.016670 0.026305 -0.006159 -0.001713 0.003220 0.003564 0.002572 -0.007172 -0.000463 0.007635 2.237916 2.015610 -0.268788 -0.462258 1.991073 0.531109 2.707067 0.000000 27 H 0.516616 25.185375 16.874373 0.123173 1.717515 0.14473953E+02 0.16263494E+03 2.223991 2.093859 -1.644886 2.048164 0.996315 4.283921 12.288748 0.479889 1.135897 -0.740088 0.031649 0.005687 -0.005469 0.032618 -0.000245 0.011097 -0.004205 0.021168 -0.011843 -0.012807 -0.005495 0.018303 2.369760 3.008277 0.185266 -0.336257 2.167519 0.208992 1.933483 -0.000000 28 H 6.146870 23.713026 17.065748 0.121159 1.680978 0.14171737E+02 0.15623600E+03 2.108938 2.014359 -1.349074 2.192333 0.997566 3.851647 10.462910 0.517447 1.073698 -0.760984 0.004405 -0.031954 -0.003448 0.032440 -0.003610 0.007113 -0.004786 -0.018917 -0.021963 -0.013767 -0.001722 0.015489 2.158452 2.002634 -0.175035 -0.225662 2.539977 0.042270 1.932746 -0.000001 29 H -0.476600 14.509086 1.608606 0.103817 2.008189 0.17819963E+02 0.20968164E+03 2.466719 2.340394 -1.293293 2.221203 0.994014 4.130618 11.894751 0.451596 1.152664 -0.741730 0.037298 -0.026996 -0.000153 0.046043 -0.016592 -0.006699 -0.004275 0.008744 -0.005267 -0.019470 0.001042 0.018427 2.559813 3.057981 -0.447756 0.120563 2.058639 0.039227 2.562818 -0.000001 30 H 2.209840 17.466791 1.718480 0.096268 2.122435 0.19040562E+02 0.22697754E+03 2.503559 2.374972 -1.437741 2.135677 0.995672 4.291713 12.295701 0.462524 1.110883 -0.751273 -0.035576 0.025547 0.002752 0.043885 -0.017334 -0.008037 -0.004980 0.004893 -0.007321 -0.020780 0.001648 0.019133 2.581335 3.102051 -0.554095 -0.061277 2.091161 -0.156011 2.550794 -0.000001 31 H 5.878279 32.535873 25.018935 0.092271 1.631032 0.11716452E+02 0.12722494E+03 2.312259 1.994494 -1.612247 2.070356 0.990097 4.516314 13.535500 0.443026 1.273212 -0.705986 0.018299 0.008025 0.035774 0.040976 0.008290 -0.000070 -0.001235 0.020750 0.020615 -0.016771 0.006852 0.009919 2.691336 2.162353 -0.052341 0.485935 1.736029 0.585880 4.175626 -0.000000 32 H 0.664327 32.576343 23.011167 0.102190 1.935837 0.15583289E+02 0.17878048E+03 2.448079 2.207988 -1.480600 2.129129 0.993765 4.332042 12.653061 0.455071 1.173183 -0.732421 0.050687 0.014127 0.007010 0.053084 0.009617 0.007591 0.008632 0.023719 0.001141 -0.017569 -0.002786 0.020355 2.707644 4.036429 0.154603 0.088284 1.672629 0.013683 2.413874 0.000000 33 H 2.556519 31.498099 22.479879 0.122612 1.942312 0.16010140E+02 0.18512805E+03 2.454794 2.238254 -1.742555 2.016860 0.992889 4.394480 12.932824 0.451413 1.173423 -0.731571 -0.040417 -0.013698 -0.012489 0.044465 0.011132 0.000886 0.011508 0.024472 -0.003404 -0.021479 0.002877 0.018602 2.693710 3.820332 0.176007 0.190069 1.721027 -0.010847 2.539771 0.000000 34 H 4.123245 16.537900 5.274493 0.127170 2.013899 0.16818588E+02 0.19701456E+03 2.545174 2.321214 -1.704056 2.050870 0.991012 4.299772 12.763560 0.435236 1.201357 -0.726807 0.042716 0.009716 0.004572 0.044045 0.009133 -0.003512 0.009395 0.022191 -0.005594 -0.019230 0.003926 0.015304 2.815321 4.066542 0.076658 0.137836 1.833949 0.130754 2.545473 0.000000 35 H 5.990670 15.540115 4.827488 0.112534 1.479555 0.10138157E+02 0.10628789E+03 2.136521 1.829676 -1.733394 2.024675 0.991215 4.413606 13.042285 0.471803 1.238284 -0.710163 -0.045299 -0.010723 -0.005271 0.046848 -0.005103 0.002466 -0.001006 0.018723 -0.001066 -0.010498 -0.000932 0.011430 2.415363 3.258324 0.583481 0.491853 1.848080 0.462453 2.139685 -0.000000 36 H 0.753556 15.544933 2.806369 0.090745 1.830555 0.14553275E+02 0.16480883E+03 2.366039 2.134495 -1.547644 2.075227 0.994183 4.587586 13.492481 0.460708 1.173980 -0.729296 -0.015160 -0.007381 -0.040337 0.043719 0.003101 -0.001782 0.005289 0.018122 0.040899 -0.017373 0.002697 0.014676 2.636001 2.773476 0.247395 0.817067 1.603178 0.194435 3.531350 -0.000000 37 H 2.417346 30.108136 24.540775 0.102365 2.094802 0.19006284E+02 0.22569753E+03 2.463854 2.361918 -1.364502 2.175561 0.995699 4.154799 11.749202 0.468611 1.100687 -0.755574 -0.001350 -0.036651 -0.027821 0.046034 0.006173 -0.009418 0.016272 -0.013611 -0.004684 -0.021866 0.001924 0.019942 2.507053 2.143505 0.007838 -0.251867 2.471800 0.540710 2.905853 0.000000 38 H 2.350203 33.974495 27.723774 0.095413 2.061250 0.18932619E+02 0.22515505E+03 2.452338 2.367590 -1.317645 2.189223 0.996050 4.237174 12.087255 0.463876 1.110282 -0.752093 0.000003 0.032545 0.030574 0.044654 0.007143 -0.009635 0.015853 -0.016370 0.014884 -0.022509 0.001223 0.021286 2.496064 2.492255 0.072278 -0.085397 2.274377 0.503760 2.721558 -0.000001 39 H 3.991037 14.291798 4.624152 0.120851 1.834498 0.15735506E+02 0.17938943E+03 2.283891 2.158910 -1.356316 2.167698 0.998789 4.173400 11.808838 0.483693 1.110759 -0.749027 -0.022410 0.004909 0.014713 0.027254 0.004673 -0.005581 -0.008894 0.013508 0.017512 -0.013958 -0.000581 0.014539 2.443831 2.783418 -0.074876 -0.697496 1.836765 -0.033912 2.711311 0.000000 40 H 5.763676 14.563046 4.346269 0.141284 1.543977 0.10894997E+02 0.11556521E+03 2.165103 1.871211 -1.529473 2.120910 0.993050 4.146496 12.073220 0.479134 1.205173 -0.719520 0.023328 0.009656 0.010549 0.027363 -0.006749 0.001735 -0.008820 0.000247 0.013145 -0.011096 -0.001410 0.012506 2.408111 2.964934 0.735488 0.886805 2.016557 0.530091 2.242844 -0.000000 41 H 4.907714 13.201509 3.477294 0.120181 1.694405 0.14408897E+02 0.15832908E+03 2.062447 1.986827 -1.008836 2.316009 0.999625 3.790956 10.034367 0.542570 1.027355 -0.775168 0.000549 -0.020736 -0.017060 0.026858 -0.002020 0.001177 0.006016 -0.017563 0.011861 -0.011244 -0.000351 0.011595 2.043762 1.685663 -0.013799 -0.004976 2.544669 0.243883 1.900954 -0.000000 42 H 6.613412 34.554570 27.155769 0.124237 1.639702 0.14219523E+02 0.15681356E+03 2.074598 2.021328 -1.087762 2.297417 0.999280 3.814843 10.347092 0.515451 1.077506 -0.760705 0.022088 0.018700 0.004928 0.029357 0.009406 0.002082 -0.001964 -0.004758 -0.000505 -0.010411 0.000617 0.009794 2.110024 2.582635 0.451832 -0.012381 1.999154 -0.080110 1.748283 -0.000001 43 H 4.850212 34.277059 27.484556 0.125748 1.663433 0.13488695E+02 0.14935867E+03 2.208812 2.044278 -1.722589 2.031926 0.992906 4.207621 12.098379 0.476107 1.161826 -0.733745 -0.027954 0.009607 0.004568 0.029910 -0.006760 0.000420 0.005954 -0.002153 -0.006297 -0.008871 -0.000737 0.009608 2.353548 2.974856 -0.494733 0.397225 1.784182 -0.178491 2.301606 -0.000000 44 H 5.744264 33.173280 26.332134 0.118384 1.446921 0.10885476E+02 0.11648407E+03 2.165520 1.938646 -1.784172 2.000968 0.992461 4.513731 13.594780 0.442085 1.294735 -0.700399 -0.008572 -0.019478 -0.019892 0.029130 0.000333 -0.000613 0.001913 -0.011974 0.011685 -0.007982 0.002098 0.005884 2.473418 1.986669 -0.111554 0.496305 1.736502 0.506710 3.697083 -0.000000 45 H 1.144142 28.871864 26.283177 0.121176 1.736639 0.14947876E+02 0.16575565E+03 2.096374 2.026575 -1.130038 2.269693 0.999255 3.816702 10.146509 0.536093 1.030331 -0.774658 0.022991 -0.018407 -0.001947 0.029516 -0.006522 -0.000873 0.000425 -0.000170 -0.031266 -0.010471 -0.001300 0.011772 2.066023 1.929825 -0.378347 -0.087227 2.514110 0.098998 1.754135 -0.000002 46 H 6.492918 29.921202 25.642294 0.126070 1.773903 0.15402296E+02 0.17415068E+03 2.224059 2.132001 -1.196153 2.247077 0.999016 4.000871 11.168424 0.489492 1.106677 -0.751882 -0.017446 0.010884 -0.022039 0.030142 0.001576 0.007312 -0.000595 0.009757 0.008037 -0.007056 -0.003411 0.010467 2.315099 2.681440 -0.036137 0.777901 1.744899 -0.067245 2.518958 -0.000000 47 H 6.816101 29.844115 27.444222 0.119081 1.810853 0.15567652E+02 0.17615941E+03 2.226009 2.117584 -1.292109 2.190170 0.999129 4.090135 11.352195 0.501111 1.080163 -0.757877 -0.009330 0.006176 0.029356 0.031416 0.003995 -0.010182 -0.006541 0.009129 0.009412 -0.009747 -0.006052 0.015799 2.351277 2.032843 0.070372 -0.503262 1.777011 0.073830 3.243975 -0.000001 48 H 3.463623 34.953492 24.790286 0.115986 1.789020 0.15056851E+02 0.16752438E+03 2.160813 2.048872 -1.006655 2.323411 0.999590 3.819344 10.221656 0.526545 1.045507 -0.770648 -0.014201 0.007364 -0.021526 0.026819 0.001718 0.005951 -0.002929 0.004094 0.004706 -0.007089 -0.000366 0.007455 2.242757 2.019419 -0.266837 0.465581 2.072314 -0.577762 2.636537 0.000000 49 H 4.979276 34.140231 25.383882 0.122962 1.716071 0.14456588E+02 0.16237280E+03 2.221656 2.091727 -1.639637 2.050658 0.996276 4.282228 12.276844 0.480489 1.134946 -0.740327 0.031187 -0.007781 -0.002154 0.032215 0.009761 -0.005574 0.000023 0.014276 -0.032930 -0.012826 -0.005600 0.018425 2.367133 3.005101 -0.383558 0.007405 1.809220 -0.002990 2.287077 -0.000000 50 H 3.915531 35.042141 26.563286 0.121107 1.683544 0.14199013E+02 0.15661469E+03 2.111402 2.016556 -1.350472 2.191150 0.997586 3.853296 10.470593 0.517057 1.073974 -0.760922 0.004459 0.012808 0.029404 0.032380 0.007959 -0.000425 0.011297 -0.007772 0.011215 -0.013759 -0.001767 0.015526 2.161052 2.004629 -0.107873 0.264981 2.050175 0.242600 2.428352 -0.000001 51 H 1.754704 10.198193 14.446582 0.104114 2.007745 0.17817842E+02 0.20969173E+03 2.468990 2.342429 -1.305445 2.217070 0.994244 4.128072 11.896063 0.450683 1.154806 -0.741240 0.036912 0.013051 0.023397 0.045609 0.003049 0.017670 0.001423 0.003586 -0.020694 -0.019530 0.001024 0.018506 2.562272 3.061205 0.328722 0.328010 2.405050 -0.238288 2.220562 -0.000001 52 H 4.441143 8.814495 11.830198 0.094745 2.127302 0.19090535E+02 0.22768526E+03 2.505589 2.376663 -1.427400 2.138981 0.995483 4.297497 12.308735 0.462851 1.109554 -0.751621 -0.036235 -0.010874 -0.024038 0.044823 0.001750 0.018780 0.002871 0.001350 -0.017970 -0.020614 0.001784 0.018830 2.583531 3.105280 0.224403 0.511431 2.572831 -0.121094 2.072481 -0.000001 53 H 3.646971 37.518379 14.945882 0.092561 1.630459 0.11709806E+02 0.12712943E+03 2.311260 1.993524 -1.605562 2.072865 0.990166 4.515152 13.528932 0.443287 1.272696 -0.706087 0.018347 0.026667 -0.024632 0.040676 -0.004149 -0.007043 -0.008281 0.004442 -0.029795 -0.016795 0.006736 0.010059 2.690237 2.161214 0.446503 -0.197439 3.056899 -1.348879 2.852598 -0.000000 54 H 5.127011 35.759366 15.914717 0.101810 1.935770 0.15581654E+02 0.17876743E+03 2.448848 2.208494 -1.481329 2.129194 0.993898 4.332118 12.655891 0.454801 1.173844 -0.732275 0.051260 -0.000597 -0.015205 0.053471 0.001551 -0.012317 -0.009620 0.021441 -0.003980 -0.017494 -0.002801 0.020296 2.708731 4.038716 -0.000896 -0.178011 2.217256 -0.327916 1.870220 0.000000 55 H 0.325202 35.838380 17.114148 0.122967 1.947719 0.16066342E+02 0.18601923E+03 2.463857 2.245625 -1.739282 2.017929 0.992561 4.401785 12.980615 0.449445 1.177033 -0.730701 -0.039831 -0.003660 0.018220 0.043953 -0.004765 -0.010016 -0.010396 0.027232 0.002052 -0.021696 0.002859 0.018836 2.704670 3.838206 0.077044 -0.248920 2.353261 -0.351241 1.922543 0.000000 56 H 6.354562 12.358537 10.856633 0.127708 2.018710 0.16871950E+02 0.19789997E+03 2.555552 2.329786 -1.705930 2.050723 0.990818 4.303804 12.805857 0.432840 1.206419 -0.725662 0.042671 -0.000866 -0.011070 0.044092 -0.007366 -0.005783 -0.008338 0.023757 -0.000114 -0.018927 0.004017 0.014910 2.828095 4.087310 0.081669 -0.135982 2.263778 -0.376200 2.133196 0.000000 57 H 1.527985 12.470312 11.944244 0.112516 1.483376 0.10167692E+02 0.10674062E+03 2.145557 1.836227 -1.742921 2.021276 0.991193 4.426285 13.114813 0.469178 1.243545 -0.708975 -0.045338 0.001373 0.011564 0.046809 0.005211 0.002770 -0.003378 0.011092 -0.023884 -0.010545 -0.001142 0.011687 2.426971 3.277505 0.135544 -0.756288 1.672721 -0.359846 2.330686 -0.000000 58 H 2.984864 10.717562 12.950631 0.091833 1.828302 0.14533961E+02 0.16456233E+03 2.365651 2.134260 -1.557267 2.071749 0.994194 4.585499 13.492397 0.460275 1.175282 -0.728975 -0.015297 -0.030827 0.025688 0.042944 -0.003155 -0.001854 -0.015654 0.000683 -0.011847 -0.017655 0.002788 0.014867 2.635446 2.773165 0.583741 -0.622628 2.880115 -0.931705 2.253059 -0.000000 59 H 0.186036 38.318149 17.287443 0.102242 2.093295 0.18989827E+02 0.22545584E+03 2.462774 2.360977 -1.361581 2.176729 0.995783 4.154006 11.746190 0.468675 1.100763 -0.755552 -0.000707 -0.005788 0.045872 0.046241 -0.011008 -0.000857 -0.004199 0.007706 0.057452 -0.021617 0.001920 0.019696 2.505963 2.142705 -0.221965 0.119133 2.328319 -0.458010 3.046863 0.000000 60 H 0.118906 39.141528 12.347577 0.095829 2.058059 0.18898714E+02 0.22467785E+03 2.451464 2.366878 -1.325782 2.186822 0.996159 4.232315 12.076093 0.463476 1.111606 -0.751780 -0.000473 0.010150 -0.043176 0.044356 -0.011597 -0.001832 -0.007695 -0.001895 0.057494 -0.022277 0.001079 0.021198 2.495134 2.491732 -0.109997 -0.019911 2.172785 -0.445084 2.820884 -0.000001 61 H 6.222352 12.918376 13.126985 0.120290 1.836046 0.15751075E+02 0.17960730E+03 2.284978 2.159833 -1.356290 2.167474 0.998800 4.175390 11.814933 0.483650 1.110610 -0.749069 -0.022827 0.010226 -0.011828 0.027669 -0.007440 -0.001417 -0.002308 -0.006063 -0.041121 -0.014216 -0.000716 0.014932 2.445190 2.785002 -0.567181 0.413937 2.523491 -0.362107 2.027076 0.000000 62 H 1.300990 12.542099 13.031020 0.141269 1.542039 0.10878181E+02 0.11533941E+03 2.163074 1.869532 -1.526341 2.122087 0.992906 4.143983 12.062439 0.479451 1.204872 -0.719583 0.023259 0.003712 -0.013736 0.027266 0.005389 0.004925 0.001683 -0.012361 -0.024813 -0.011052 -0.001824 0.012876 2.405753 2.961409 0.399558 -1.079295 1.725520 -0.362553 2.530330 0.000000 63 H 7.139025 12.470312 14.644633 0.119991 1.696005 0.14425325E+02 0.15854941E+03 2.063308 1.987577 -1.002870 2.317991 0.999605 3.793302 10.040733 0.542642 1.026960 -0.775269 0.000174 -0.004453 0.026639 0.027009 0.002493 0.001335 -0.001782 -0.010326 0.034109 -0.011545 -0.000128 0.011673 2.044624 1.686227 0.002594 0.014480 1.851399 0.156942 2.596246 -0.000000 64 H 4.382113 38.359584 12.129221 0.123057 1.645416 0.14279739E+02 0.15762792E+03 2.078548 2.024872 -1.080285 2.299807 0.999276 3.821549 10.366752 0.515332 1.076728 -0.760920 0.022642 -0.005561 -0.018516 0.029773 -0.002779 -0.009327 0.002011 -0.004346 0.000428 -0.010501 0.000692 0.009809 2.114171 2.588471 -0.237566 -0.386824 1.883470 0.149325 1.870572 -0.000001 65 H 2.618914 38.783077 12.205159 0.124463 1.668301 0.13534160E+02 0.14994995E+03 2.210681 2.045804 -1.725157 2.030018 0.992940 4.212759 12.106608 0.476720 1.159653 -0.734276 -0.028183 -0.001005 -0.010409 0.030061 0.003515 0.005845 -0.001060 0.006022 0.018560 -0.008649 -0.001089 0.009738 2.355616 2.978418 0.591727 0.230724 2.328021 -0.134913 1.760410 -0.000000 66 H 3.512961 38.336940 13.737271 0.117870 1.454299 0.10951104E+02 0.11737973E+03 2.173748 1.945057 -1.786439 1.998824 0.992547 4.528645 13.657465 0.441096 1.295502 -0.700193 -0.008263 -0.007040 0.027163 0.029251 -0.000776 0.000129 -0.001009 -0.010537 0.017496 -0.008242 0.002131 0.006111 2.484015 1.993988 0.488767 -0.153057 2.780726 -1.109561 2.677330 -0.000000 67 H 5.606839 40.445249 17.486885 0.120565 1.735783 0.14937666E+02 0.16560865E+03 2.095556 2.025791 -1.137731 2.267011 0.999291 3.815971 10.142434 0.536251 1.030239 -0.774701 0.023107 0.007995 0.017115 0.029846 0.001893 0.006337 0.006535 0.012086 0.004723 -0.010541 -0.001170 0.011711 2.065229 1.929113 0.113551 0.371197 1.857574 0.279388 2.409001 -0.000001 68 H 4.261613 39.365559 16.898573 0.127292 1.772356 0.15386123E+02 0.17393428E+03 2.223437 2.131402 -1.200187 2.245575 0.998993 3.997732 11.161132 0.489347 1.107218 -0.751738 -0.016691 -0.024096 0.001910 0.029374 0.005923 -0.004943 -0.003573 0.002722 -0.014482 -0.007213 -0.003644 0.010858 2.314456 2.680544 0.691577 -0.357570 2.383107 -0.301539 1.879716 -0.000000 69 H 4.584802 40.964618 16.064368 0.118767 1.814093 0.15602722E+02 0.17666191E+03 2.229083 2.120303 -1.293850 2.188907 0.999067 4.093550 11.366395 0.500653 1.080505 -0.757790 -0.009352 0.022304 -0.019927 0.031338 -0.010911 0.002086 -0.000652 -0.003216 -0.028227 -0.009914 -0.005956 0.015870 2.354719 2.035552 -0.472172 0.191111 2.817857 -0.673651 2.210747 -0.000001 70 H 1.232314 36.111555 12.966486 0.117001 1.782402 0.14990370E+02 0.16662014E+03 2.156712 2.045380 -1.008786 2.323622 0.999577 3.811660 10.200025 0.526531 1.046567 -0.770361 -0.013665 -0.022133 0.004800 0.026451 0.004539 -0.004586 -0.000068 -0.001101 -0.012316 -0.007231 -0.000304 0.007536 2.238238 2.015833 0.534646 -0.001660 2.988495 0.044493 1.710386 0.000000 71 H 2.747970 37.032254 13.373992 0.123365 1.714716 0.14444737E+02 0.16221688E+03 2.221012 2.091282 -1.651165 2.046180 0.996257 4.281303 12.275907 0.480367 1.135394 -0.740206 0.031492 0.002412 0.007700 0.032509 -0.009646 -0.005886 0.003930 0.021282 -0.011992 -0.012703 -0.005786 0.018489 2.366403 3.003672 0.198417 0.327832 2.170138 -0.205316 1.925399 -0.000000 72 H 1.684229 37.602693 12.003214 0.121713 1.679020 0.14152075E+02 0.15597351E+03 2.107927 2.013501 -1.348638 2.192755 0.997596 3.848265 10.454032 0.517321 1.074274 -0.760841 0.004224 0.019340 -0.025558 0.032328 -0.004340 -0.006839 -0.006270 0.000590 0.036077 -0.013695 -0.001684 0.015380 2.157358 2.001796 0.282765 -0.038784 2.120094 -0.283787 2.350184 -0.000001 73 C 2.267304 22.160220 11.760379 0.125410 36.308047 0.40222951E+03 0.92804524E+04 9.758702 6.814418 -0.187862 1.950835 0.999412 26.616255 75.964944 0.613191 0.432927 -1.053217 0.023048 -0.013531 -0.060718 0.066340 -0.024292 -0.003484 0.018959 -0.008903 0.069066 -0.037826 0.001422 0.036403 13.846563 13.438006 4.654696 -0.117357 15.131339 7.668404 12.970342 -0.000001 74 C 3.089595 23.116090 12.321152 -0.192796 45.919685 0.53322502E+03 0.13176522E+05 11.061393 7.631087 0.036400 1.970230 0.999066 31.311463 91.919556 0.605233 0.409537 -1.069947 0.002621 0.000950 0.000650 0.002863 -0.012424 -0.014069 -0.006936 0.006058 0.005426 -0.022429 0.005324 0.017105 16.261169 13.112780 5.036673 1.200854 20.032494 10.921328 15.638232 -0.000001 75 C 2.821298 23.647504 13.578719 0.019488 44.045742 0.44514499E+03 0.10515512E+05 10.993775 7.110113 -0.256759 1.918410 0.998869 27.735365 79.632697 0.608828 0.425876 -1.059434 0.025673 0.024318 -0.003320 0.035518 -0.005745 0.028741 0.005334 -0.029571 -0.021370 -0.039058 0.019417 0.019641 17.559696 17.127862 8.768912 2.541391 20.466161 10.034432 15.085066 -0.000001 76 C 1.704871 23.199439 14.276904 0.113072 37.412611 0.40257243E+03 0.92804013E+04 9.936321 6.789133 -0.066722 1.987102 0.999457 26.610489 75.650865 0.618825 0.429354 -1.056532 -0.027326 0.018310 0.053244 0.062585 -0.024653 -0.003109 0.009062 -0.024959 0.074875 -0.040180 0.009523 0.030657 14.188747 13.491040 3.992995 -1.066428 15.121417 8.092263 13.953784 -0.000001 77 C 0.881375 22.245978 13.712515 -0.184400 44.661922 0.50872856E+03 0.12417515E+05 10.811688 7.417495 0.103277 1.983781 0.999840 31.194993 90.855040 0.618725 0.405564 -1.073140 0.000485 -0.002973 -0.010080 0.010521 -0.007871 -0.005375 -0.006184 -0.002736 0.011457 -0.013664 0.005463 0.008201 15.821706 12.680826 5.453917 1.403208 18.898733 10.795251 15.885558 -0.000001 78 C 1.160182 21.713120 12.463571 0.008925 45.005052 0.43183900E+03 0.10109285E+05 11.090522 6.960110 -0.198319 1.937532 0.998970 27.494594 78.210310 0.621965 0.420670 -1.064253 -0.026055 -0.012256 0.011797 0.031117 -0.008618 0.021927 0.006942 -0.020169 -0.036067 -0.032748 0.013371 0.019377 18.087912 17.227792 9.219555 2.941731 21.530735 10.995309 15.505210 -0.000000 79 C 1.814252 28.238956 16.568396 -0.058261 44.153522 0.47140220E+03 0.11301455E+05 10.826865 7.191119 0.045407 1.972781 0.999424 29.883980 86.562095 0.621056 0.411370 -1.068182 -0.041506 0.023684 0.003476 0.047914 -0.007489 -0.001923 -0.020060 0.023828 0.036357 -0.029617 0.007295 0.022322 15.758689 16.886260 2.994898 2.686461 20.839041 8.086015 9.550765 0.000000 80 C 0.996915 27.289349 15.998444 -0.166458 47.320374 0.52427552E+03 0.12911512E+05 11.419254 7.632248 0.048320 1.980962 0.999297 30.862083 90.695483 0.596914 0.416655 -1.064453 0.000174 0.015194 0.014835 0.021236 -0.014842 -0.007369 -0.004824 -0.040753 -0.003248 -0.027421 0.001463 0.025958 16.777952 19.005355 3.260804 2.970008 21.855999 7.758485 9.472502 -0.000000 81 C 6.353923 27.544215 15.832381 0.124492 43.347368 0.40481801E+03 0.93783381E+04 11.012877 6.871502 -0.402844 1.879858 0.998656 26.924433 77.626078 0.604457 0.437396 -1.047921 -0.007086 0.000406 0.002480 0.007519 0.025977 0.012219 -0.022546 -0.033189 0.063958 -0.048423 0.010423 0.038000 17.901468 18.862486 5.424623 4.614737 24.199907 9.316252 10.642010 -0.000000 82 C 5.859839 28.779523 16.206230 -0.263424 52.838747 0.54769654E+03 0.13632826E+05 12.135848 7.739396 -0.062587 1.932523 0.999405 32.085349 94.710935 0.600005 0.410115 -1.068959 -0.001633 0.000639 -0.013000 0.013118 -0.027808 -0.015804 -0.026891 -0.006519 -0.021420 -0.047125 0.012183 0.034942 18.813054 16.662240 2.126011 2.524489 27.949907 11.125770 11.827014 0.000000 83 C 0.018653 18.487540 10.960666 0.329614 36.780581 0.34583937E+03 0.76910808E+04 9.816407 6.327897 0.015131 2.012504 0.998757 25.230060 70.918168 0.634333 0.434186 -1.051441 0.043141 -0.084020 0.007375 0.094736 -0.040657 -0.007909 -0.001684 -0.043381 -0.002555 -0.046927 0.000273 0.046654 14.791021 16.114606 -0.024830 1.363953 19.994074 6.813290 8.264384 0.000001 84 C 5.345538 18.729880 10.772350 -0.218851 51.015006 0.51148290E+03 0.12408369E+05 11.682653 7.373927 0.068572 1.991448 0.999258 29.845132 84.563904 0.633322 0.398656 -1.085858 -0.006671 0.047912 0.020397 0.052498 -0.003241 0.004911 0.006656 -0.045557 0.023717 -0.027788 0.005798 0.021989 18.014137 21.487559 2.996761 3.871014 22.373091 8.271404 10.181761 0.000001 85 C 4.420227 17.802918 10.089186 0.685664 24.480251 0.22241584E+03 0.44782267E+04 7.835654 5.315540 0.089799 2.102874 0.999376 21.194412 58.749622 0.638565 0.476387 -1.016153 -0.041109 -0.043504 -0.045593 0.075241 0.003251 -0.056473 -0.051198 -0.034059 0.188325 -0.077799 -0.028384 0.106183 11.002820 13.208717 1.232049 2.124965 13.205074 4.432825 6.594668 0.000001 86 C 2.256391 30.392072 17.685770 0.687784 24.749705 0.22424243E+03 0.45281228E+04 7.931937 5.356148 0.054825 2.091303 0.999443 21.273368 59.219556 0.632247 0.479754 -1.013497 0.043069 0.041130 0.048295 0.076674 0.005112 -0.054879 -0.050525 -0.037149 0.191767 -0.076683 -0.029408 0.106091 11.205285 13.521085 1.655448 2.415115 13.075201 4.738682 7.019569 0.000000 87 C 1.326729 29.481008 16.985638 -0.216752 51.167353 0.51836839E+03 0.12626354E+05 11.760031 7.451475 -0.005117 1.967671 0.999204 29.988901 85.338123 0.626022 0.401677 -1.083052 0.005932 -0.049047 -0.020379 0.053442 -0.000891 0.002899 0.010506 -0.037076 0.025637 -0.023177 0.000858 0.022319 18.249339 20.802571 4.125101 4.410943 22.843404 9.221384 11.102041 0.000001 88 C -0.035433 29.742138 16.789812 0.331692 36.150540 0.34491515E+03 0.76708138E+04 9.717841 6.327671 -0.030697 1.997921 0.998975 25.266457 71.185853 0.632660 0.435318 -1.050015 -0.045333 0.084068 -0.004890 0.095637 -0.040657 -0.007037 -0.003016 -0.044259 0.006613 -0.048527 0.003316 0.045211 14.481941 15.195683 -0.134843 1.313345 19.554209 7.236027 8.695930 0.000000 89 C 0.809014 19.472317 11.521995 -0.250188 50.057660 0.52923924E+03 0.13064127E+05 11.732295 7.609603 -0.074271 1.937366 0.999040 31.617258 93.014353 0.604748 0.410302 -1.068580 0.007111 0.002599 0.013517 0.015493 -0.022231 -0.017580 -0.032081 -0.000627 -0.025338 -0.049233 0.016360 0.032873 18.242221 17.220124 3.005212 2.247717 26.777548 9.907441 10.728990 0.000001 90 C 0.291435 20.697508 11.891115 0.115835 44.250424 0.39987435E+03 0.92177909E+04 11.085859 6.776379 -0.335738 1.898689 0.998588 26.780301 76.539966 0.617021 0.430629 -1.054023 0.008007 -0.000941 0.001189 0.008150 0.028375 -0.012375 -0.011669 -0.013529 0.099102 -0.045770 0.003202 0.042568 18.269426 20.898447 6.208862 4.594223 22.931531 9.391452 10.978300 -0.000000 91 C 5.649982 20.935512 11.734232 -0.160637 45.783001 0.50176059E+03 0.12231957E+05 11.102323 7.453830 -0.029170 1.955061 0.999349 30.806191 90.307723 0.605080 0.415235 -1.064510 -0.003351 -0.027429 -0.010602 0.029597 -0.005316 -0.003388 -0.001069 -0.029368 0.021538 -0.019668 0.007593 0.012075 15.789631 22.235861 2.165693 3.326287 16.446621 6.010506 8.686410 -0.000000 92 C 4.844426 19.969042 11.179022 -0.079025 47.573900 0.49905852E+03 0.12156542E+05 11.512251 7.501874 -0.228284 1.890780 0.999038 30.290954 88.926504 0.594605 0.422882 -1.059065 0.051721 -0.019156 -0.011244 0.056288 -0.017015 0.007953 -0.033205 0.006284 0.104310 -0.041808 -0.011669 0.053477 16.780221 20.516297 -0.289618 2.674669 20.650059 6.980932 9.174308 0.000000 93 C 5.465026 26.531013 15.257978 0.005298 41.678532 0.44448244E+03 0.10489886E+05 10.582902 7.092024 -0.199176 1.938621 0.998997 27.694111 79.326553 0.611608 0.424343 -1.061003 0.004469 0.022477 -0.003067 0.023121 0.000206 -0.001418 0.021617 0.034986 -0.004100 -0.032062 0.013629 0.018433 16.259893 16.285114 8.224080 7.435762 21.134769 6.189441 11.359795 -0.000000 94 C 4.624062 26.888019 14.215708 -0.185650 41.380917 0.51690601E+03 0.12674455E+05 10.292584 7.501897 0.031024 1.963188 0.999704 31.278907 91.469656 0.611824 0.408283 -1.070762 0.000106 0.003087 0.007297 0.007924 -0.017727 -0.003593 -0.010433 0.005597 0.005706 -0.023170 0.004959 0.018211 13.932239 15.358037 6.264729 7.149136 15.199739 4.414731 11.238940 -0.000001 95 C 3.748152 25.971174 13.671347 0.120117 33.719661 0.40811190E+03 0.94443925E+04 9.252795 6.858415 -0.124921 1.968489 0.999553 26.707804 76.181606 0.612367 0.432215 -1.054322 -0.038386 0.032859 -0.046038 0.068357 -0.013245 0.018633 -0.003461 0.035803 0.066707 -0.033522 -0.002811 0.036333 12.130074 12.356566 4.251429 5.420875 14.788770 2.725106 9.244887 -0.000000 96 C 3.724319 24.656370 14.145612 0.020090 41.112516 0.44632341E+03 0.10557190E+05 10.531778 7.139319 -0.291055 1.909608 0.998660 27.768437 79.949774 0.604661 0.428248 -1.057276 -0.013598 -0.032897 0.005007 0.035947 0.012220 -0.009092 0.021896 0.040126 0.020797 -0.039044 0.016941 0.022103 16.195734 16.527447 8.530225 7.336754 20.396623 6.191301 11.663130 -0.000001 97 C 4.570706 24.298401 15.182319 -0.185460 41.858905 0.52814652E+03 0.13017790E+05 10.366186 7.584811 0.083932 1.982952 0.999397 31.253620 91.585700 0.608355 0.408476 -1.070810 -0.010169 -0.002294 -0.006465 0.012266 -0.006166 -0.011697 -0.002955 0.002209 0.020686 -0.014783 -0.000129 0.014912 14.006906 17.182049 5.644054 7.384197 14.115619 3.979338 10.723050 -0.000001 98 C 5.408326 25.229218 15.762007 0.123675 33.703240 0.41232877E+03 0.95782356E+04 9.285808 6.917324 -0.187913 1.946678 0.998900 26.831720 76.987209 0.605899 0.435175 -1.051239 0.027198 -0.022174 0.048704 0.060030 -0.021652 0.014326 -0.005541 0.048369 0.052349 -0.041186 0.004914 0.036271 12.214005 12.941562 3.891480 5.526968 14.477291 2.614712 9.223162 -0.000001 99 C 2.577707 21.646151 10.407681 -0.439980 37.381416 0.58473149E+03 0.14778096E+05 9.511543 7.822438 -0.103813 1.905369 0.998236 34.217223 101.403286 0.617568 0.392427 -1.082021 -0.017896 0.020055 0.057254 0.063250 -0.006517 -0.005999 0.015205 -0.007147 0.030344 -0.013435 -0.009524 0.022959 11.280400 11.307483 -1.522503 -0.611904 11.861427 3.405618 10.672290 0.000001 100 C 1.360462 23.728926 15.612356 -0.405688 39.797977 0.59741150E+03 0.15178259E+05 9.976958 7.903884 -0.132503 1.896865 0.998714 34.018801 101.048379 0.614779 0.392138 -1.082327 0.004133 -0.014919 -0.046956 0.049442 -0.019720 -0.011598 0.001532 -0.017387 0.023233 -0.027729 0.005520 0.022209 12.597838 12.916009 -3.222821 -3.573542 12.776633 5.561482 12.100873 -0.000001 101 C 2.820768 26.436101 12.623513 -0.401995 32.358312 0.53875227E+03 0.13298323E+05 8.424638 7.381168 0.194147 1.997406 0.999423 33.248340 96.382889 0.654344 0.379221 -1.094749 0.038495 -0.020262 0.044743 0.062404 0.004566 0.002706 -0.002904 0.019546 0.001876 -0.012038 0.001147 0.010891 8.957919 9.447886 -0.362552 1.457154 8.959923 0.744285 8.465948 -0.000001 102 C 6.160595 24.831259 16.967001 -0.413247 34.414635 0.57009293E+03 0.14308221E+05 8.893732 7.668159 0.002385 1.929703 0.999437 34.105076 100.516103 0.630955 0.386783 -1.086620 -0.027402 0.008708 -0.042516 0.051325 -0.021548 0.019091 -0.009536 -0.000212 -0.022225 -0.023691 -0.011392 0.035083 9.811328 11.096003 -1.197622 0.151175 8.930110 1.339448 9.407871 -0.000000 103 C 4.498648 15.164319 2.744617 0.128625 36.210073 0.40100262E+03 0.92454406E+04 9.744865 6.806406 -0.186485 1.951623 0.999472 26.570735 75.817160 0.613205 0.433231 -1.052991 0.023484 -0.046533 0.043970 0.068192 0.009099 0.021964 -0.022736 -0.013744 0.048443 -0.037071 0.001382 0.035688 13.823107 13.416781 -2.425759 -3.963944 6.861158 -2.893920 21.191381 -0.000001 104 C 5.320941 15.172028 1.636423 -0.193349 45.940993 0.53358149E+03 0.13187297E+05 11.065047 7.634121 0.041136 1.971329 0.999097 31.319555 91.944772 0.605066 0.409589 -1.069932 0.001899 0.000032 -0.001326 0.002316 -0.006019 0.017769 0.001040 -0.002481 -0.030216 -0.022844 0.005156 0.017689 16.266569 13.115876 -1.477848 -4.963818 7.280619 -3.559237 28.403213 -0.000001 105 C 5.052648 15.995406 0.547421 0.019239 44.038615 0.44516151E+03 0.10515323E+05 10.989786 7.108366 -0.259014 1.917634 0.998869 27.734466 79.611191 0.609183 0.425651 -1.059643 0.025304 -0.015038 -0.019369 0.035236 0.026307 -0.008747 0.008282 -0.006519 0.049108 -0.037389 0.018147 0.019242 17.551224 17.120266 -2.183446 -8.860355 7.737564 -2.684413 27.795844 -0.000001 106 C 3.936224 16.824084 0.586364 0.113429 37.387449 0.40229391E+03 0.92720119E+04 9.930572 6.785966 -0.070062 1.986134 0.999511 26.599989 75.603292 0.619105 0.429251 -1.056637 -0.027607 0.037931 -0.041589 0.062694 0.008477 0.023060 -0.015638 -0.037183 0.039375 -0.040056 0.009089 0.030967 14.179078 13.482488 -2.917821 -2.925916 7.234057 -3.537660 21.820688 -0.000000 107 C 3.112726 16.812039 1.694280 -0.185127 44.692164 0.50913314E+03 0.12429815E+05 10.815096 7.419556 0.106489 1.984477 0.999840 31.213007 90.915287 0.618753 0.405467 -1.073208 0.000832 -0.007409 0.007766 0.010766 -0.001363 0.009251 0.002745 -0.013363 -0.019087 -0.014653 0.004336 0.010317 15.826986 12.685895 -1.512195 -5.427935 7.292215 -4.094159 27.502848 -0.000001 108 C 3.391528 15.996851 2.780222 0.006528 45.067691 0.43255429E+03 0.10129520E+05 11.096636 6.963305 -0.191401 1.939299 0.998958 27.519554 78.277136 0.622209 0.420360 -1.064522 -0.025476 0.016421 0.003062 0.030464 0.024030 -0.002861 0.008798 0.007897 0.041279 -0.032813 0.012788 0.020025 18.098713 17.237341 -2.063239 -9.462011 7.493491 -2.890521 29.565307 -0.000000 109 C 6.276911 32.348457 22.892392 -0.057770 44.099659 0.47072764E+03 0.11280719E+05 10.815963 7.184700 0.050243 1.974478 0.999452 29.864556 86.475208 0.621527 0.411224 -1.068326 -0.041040 -0.008368 -0.023070 0.047817 0.000769 0.009029 -0.002788 -0.014478 -0.085778 -0.030908 0.009213 0.021696 15.741366 16.864299 0.828215 -3.931891 5.365368 0.843888 24.994430 0.000000 110 C 5.459571 32.329667 23.999752 -0.163949 47.270702 0.52350081E+03 0.12888672E+05 11.416268 7.630981 0.046981 1.980695 0.999266 30.837895 90.634236 0.596404 0.417133 -1.064065 0.000293 0.004765 -0.020565 0.021111 0.000128 0.018864 0.013482 -0.027993 0.035343 -0.029580 0.001321 0.028259 16.773110 18.997084 0.940849 -4.310089 5.847871 1.481550 25.474375 -0.000000 111 C 4.122579 32.058420 23.862062 0.121240 43.408224 0.40560460E+03 0.93992929E+04 11.012976 6.871791 -0.399404 1.880739 0.998602 26.950719 77.663774 0.605404 0.436584 -1.048612 -0.006169 0.001639 0.000044 0.006383 -0.003101 -0.028368 0.003743 -0.064312 -0.029762 -0.048213 0.010220 0.037993 17.901737 18.861754 1.283270 -7.011558 5.963412 1.211598 28.880045 -0.000000 112 C 3.628497 31.764528 22.605329 -0.261264 52.798809 0.54730853E+03 0.13620066E+05 12.130237 7.737489 -0.061811 1.933036 0.999488 32.065656 94.626405 0.600012 0.410203 -1.068955 -0.002226 -0.011836 0.007278 0.014072 -0.001253 0.031392 0.020514 -0.020099 -0.051790 -0.046279 0.011910 0.034369 18.803323 16.646304 1.121466 -3.104648 6.220080 1.417193 33.543584 0.000000 113 C 2.249993 16.308087 6.325108 0.329787 36.838901 0.34644438E+03 0.77082011E+04 9.826385 6.333432 0.029107 2.015751 0.998883 25.255145 71.014539 0.634031 0.434186 -1.051400 0.042869 0.049384 0.070867 0.096430 0.014036 0.038826 0.010324 -0.028354 0.046398 -0.047120 0.000620 0.046500 14.807513 16.126037 1.194776 -0.655734 5.301292 1.674805 22.995212 0.000001 114 C 0.882878 16.023831 6.209393 -0.217483 50.935871 0.51056816E+03 0.12381401E+05 11.674503 7.369863 0.064931 1.990702 0.999289 29.813656 84.475480 0.633131 0.398930 -1.085604 -0.007021 -0.006474 -0.054654 0.055482 0.006249 0.003264 0.001565 -0.030208 0.066264 -0.027559 0.005029 0.022529 17.999005 21.464111 1.852178 -4.524451 6.062322 1.142241 26.470581 0.000001 115 C -0.042436 15.895675 7.353749 0.686677 24.475360 0.22237411E+03 0.44772455E+04 7.835351 5.315548 0.089057 2.102617 0.999407 21.190861 58.741808 0.638464 0.476478 -1.016089 -0.040154 -0.018023 0.059559 0.074057 -0.049399 0.024937 -0.008509 -0.135051 -0.113950 -0.076594 -0.027856 0.104450 11.001969 13.207105 1.224175 -2.130794 4.408102 0.645385 15.390701 0.000001 116 C 6.719054 32.239573 20.469051 0.686137 24.776706 0.22449820E+03 0.45345133E+04 7.936556 5.358609 0.051639 2.090254 0.999498 21.286905 59.262420 0.632216 0.479648 -1.013568 0.042366 0.020594 -0.057866 0.074616 -0.049861 0.022230 -0.007705 -0.139272 -0.115011 -0.076123 -0.030093 0.106216 11.212577 13.530014 1.264985 -2.643195 4.432028 0.253176 15.675690 0.000000 117 C 5.789389 32.088773 21.608121 -0.220962 51.341991 0.52030902E+03 0.12685757E+05 11.784340 7.464708 -0.005957 1.966980 0.999212 30.052695 85.566953 0.625541 0.401602 -1.083078 0.008470 0.007153 0.052715 0.053868 0.001567 -0.000800 -0.002462 -0.025558 0.064514 -0.023636 0.001804 0.021833 18.291578 20.845132 1.760549 -5.793841 6.063014 0.474466 27.966588 0.000001 118 C 4.427227 31.788618 21.479889 0.335245 36.039652 0.34372792E+03 0.76383269E+04 9.702902 6.319810 -0.007666 2.004748 0.998984 25.215818 71.030200 0.632555 0.435737 -1.049693 -0.042168 -0.044974 -0.070951 0.093994 0.014726 0.041391 0.009827 -0.031149 0.042674 -0.050426 0.002544 0.047882 14.456685 15.168184 1.202589 -0.535495 5.136990 1.081912 23.064880 0.000001 119 C 3.040356 16.301824 5.191601 -0.248893 50.012036 0.52869904E+03 0.13047322E+05 11.727919 7.608132 -0.074069 1.937905 0.999084 31.592868 92.927007 0.604525 0.410562 -1.068422 0.007649 0.010107 -0.009301 0.015722 -0.003670 0.026526 0.021393 -0.019021 -0.074473 -0.046904 0.014651 0.032252 18.234860 17.198965 0.442370 -3.726719 6.159353 1.995179 31.346261 0.000000 120 C 2.522778 16.008896 3.945995 0.117959 44.215906 0.39951424E+03 0.92076759E+04 11.082013 6.774563 -0.337742 1.898222 0.998579 26.765437 76.497015 0.616917 0.430786 -1.053897 0.006889 0.001305 -0.000300 0.007018 -0.024331 -0.021592 -0.013083 -0.056248 -0.026322 -0.048415 0.006317 0.042098 18.262453 20.884175 0.873339 -7.674880 5.831623 0.479385 28.071561 -0.000000 121 C 1.187325 15.754029 3.818319 -0.161605 45.763456 0.50156867E+03 0.12225574E+05 11.096419 7.450709 -0.034668 1.953670 0.999365 30.803482 90.280591 0.605440 0.415046 -1.064677 -0.004574 0.004485 0.025874 0.026655 0.000120 0.006499 0.001472 -0.028619 0.031443 -0.020898 0.008437 0.012461 15.779281 22.213273 1.796005 -3.535526 5.418504 0.355255 19.706065 -0.000000 122 C 0.381767 15.756438 4.932911 -0.080309 47.651634 0.50003832E+03 0.12187134E+05 11.526458 7.511056 -0.229972 1.890027 0.999007 30.319310 89.052231 0.593988 0.423087 -1.058872 0.053230 -0.000768 0.019440 0.056674 0.016413 0.009359 -0.007781 -0.063769 -0.105568 -0.040795 -0.012990 0.053785 16.801482 20.531748 2.462095 -1.088086 6.003967 1.480798 23.868731 0.000000 123 C 3.233680 32.067573 25.026723 0.007242 41.625578 0.44380523E+03 0.10470424E+05 10.577570 7.088848 -0.202833 1.937792 0.998922 27.673075 79.265797 0.611426 0.424610 -1.060784 0.004643 -0.012584 -0.016731 0.021444 -0.001655 -0.000673 -0.018107 0.042262 0.016723 -0.032586 0.014178 0.018409 16.250461 16.276991 2.326471 -10.833922 8.439584 1.136423 24.034808 -0.000000 124 C 2.392711 30.986438 25.238682 -0.184443 41.362209 0.51659331E+03 0.12665347E+05 10.292398 7.501782 0.027816 1.962507 0.999703 31.264516 91.433569 0.611542 0.408518 -1.070568 -0.000645 0.005086 -0.005761 0.007712 0.005347 0.015047 0.002452 -0.008317 -0.034204 -0.021336 0.004804 0.016532 13.932036 15.359443 3.060133 -9.000000 8.405963 -0.493812 18.030702 -0.000001 125 C 1.516799 30.973430 26.304874 0.116725 33.765950 0.40880671E+03 0.94637541E+04 9.257022 6.861193 -0.124638 1.968303 0.999602 26.733747 76.249320 0.612700 0.431830 -1.054640 -0.036748 -0.054838 -0.005019 0.066203 0.021507 0.003553 -0.020838 -0.005464 -0.056731 -0.034021 -0.000793 0.034815 12.135780 12.363040 2.571280 -6.394939 8.275104 1.038023 15.769195 -0.000000 126 C 1.492968 32.041556 27.206395 0.021351 41.103433 0.44621926E+03 0.10554437E+05 10.532264 7.139887 -0.285804 1.911056 0.998703 27.762818 79.940586 0.604441 0.428416 -1.057139 -0.013587 0.020437 0.026604 0.036195 -0.012014 -0.006046 -0.023028 0.036829 0.007297 -0.037417 0.016541 0.020876 16.195881 16.526738 2.089068 -11.055045 8.485571 0.686317 23.575333 -0.000001 127 C 2.339359 33.118356 26.998052 -0.183730 41.765484 0.52674812E+03 0.12974452E+05 10.351342 7.575284 0.092235 1.985784 0.999386 31.209868 91.420106 0.608687 0.408532 -1.070795 -0.009659 -0.003567 0.004182 0.011113 -0.007383 0.011549 -0.002661 -0.008193 -0.012682 -0.015176 0.000347 0.014829 13.983624 17.149555 3.566833 -8.561654 8.115392 -0.518086 16.685926 -0.000001 128 C 3.176981 33.154972 25.902097 0.118984 33.805947 0.41390947E+03 0.96222118E+04 9.294610 6.923680 -0.185909 1.946845 0.998930 26.884807 77.117714 0.606648 0.434310 -1.051974 0.027365 0.052526 -0.004590 0.059404 0.021574 0.011285 -0.018676 0.007990 -0.072409 -0.039823 0.005591 0.034232 12.226036 12.952618 2.843619 -6.140408 8.280332 0.968076 15.445158 -0.000001 129 C 4.809045 14.249883 3.866163 -0.441499 37.403257 0.58524894E+03 0.14793839E+05 9.514091 7.825373 -0.104860 1.905170 0.998166 34.230941 101.439515 0.617540 0.392374 -1.082101 -0.016699 0.037807 -0.045798 0.061690 -0.001158 0.008394 -0.010716 -0.003341 0.036094 -0.012434 -0.007275 0.019709 11.282523 11.308586 0.230196 1.624259 8.022413 -1.189829 14.516570 0.000001 130 C 5.823118 33.775516 27.276213 -0.404132 39.781185 0.59715591E+03 0.15170926E+05 9.977348 7.905145 -0.134955 1.896238 0.998705 34.006049 101.024754 0.614354 0.392431 -1.082069 0.006380 -0.032790 0.035244 0.048559 0.002068 0.022170 -0.003667 -0.018337 0.017676 -0.027462 0.006399 0.021062 12.597377 12.915259 -1.482352 4.575606 7.454422 -2.489976 17.422449 -0.000001 131 C 7.283411 29.833516 26.426152 -0.399484 32.345836 0.53845031E+03 0.13290041E+05 8.425416 7.381366 0.196843 1.998194 0.999458 33.238917 96.377068 0.653983 0.379454 -1.094496 0.039388 0.050643 -0.005298 0.064376 0.000883 -0.004865 -0.003774 0.007218 -0.027643 -0.011438 0.001564 0.009875 8.959014 9.449122 1.443257 -0.413626 7.946039 -0.158060 9.481883 -0.000001 132 C 3.929255 34.397507 25.644241 -0.410204 34.325085 0.56808718E+03 0.14245155E+05 8.878640 7.654748 0.007182 1.931630 0.999349 34.044454 100.288768 0.631504 0.386793 -1.086627 -0.028940 -0.042570 0.013262 0.053156 0.028925 0.009581 0.009135 0.002020 -0.023471 -0.025031 -0.011752 0.036783 9.794382 11.072791 0.725932 0.962075 8.114820 -0.875254 10.195534 -0.000000 133 C 6.729955 10.854390 13.311128 0.123306 36.312734 0.40230275E+03 0.92817981E+04 9.755883 6.812488 -0.184817 1.951877 0.999394 26.620685 75.955681 0.613673 0.432603 -1.053501 0.024902 0.060370 0.019531 0.068163 0.014604 -0.020615 0.004106 -0.047479 -0.048735 -0.039041 0.002984 0.036057 13.843110 13.433736 -2.227728 4.089166 20.146778 -4.769402 7.948814 -0.000001 134 C 7.552244 9.890812 13.858549 -0.192497 45.932746 0.53333059E+03 0.13180091E+05 11.064986 7.633001 0.044501 1.972049 0.999029 31.316342 91.944253 0.605005 0.409662 -1.069841 0.001300 -0.000422 0.000383 0.001420 0.017171 -0.002996 0.005997 0.013222 0.009308 -0.021728 0.004812 0.016916 16.268728 13.116918 -3.562386 3.763105 26.209091 -7.368859 9.480173 -0.000001 135 C 7.283947 8.536020 13.689984 0.016870 44.137312 0.44632987E+03 0.10548462E+05 10.997275 7.111947 -0.251482 1.919504 0.998848 27.776064 79.717717 0.609847 0.424964 -1.060208 0.026405 -0.008341 0.022852 0.035902 -0.021234 -0.020570 -0.013270 -0.016028 0.025427 -0.039431 0.018279 0.021152 17.566941 17.133194 -6.590731 6.326181 25.132249 -7.352236 10.435381 -0.000001 136 C 6.167523 8.155407 12.952856 0.114811 37.397944 0.40242806E+03 0.92763893E+04 9.935721 6.789292 -0.070162 1.985796 0.999476 26.601992 75.627863 0.618619 0.429529 -1.056408 -0.026597 -0.054326 -0.011009 0.061481 0.014895 -0.018884 0.005881 -0.053198 -0.003351 -0.039975 0.008898 0.031077 14.188160 13.490573 -1.076037 3.992062 21.252459 -4.552083 7.821448 -0.000001 137 C 5.344029 9.120913 12.409329 -0.183455 44.596682 0.50791186E+03 0.12392121E+05 10.799577 7.410147 0.109893 1.986064 0.999849 31.172528 90.758138 0.619230 0.405412 -1.073282 -0.002034 0.011242 0.000920 0.011461 0.008505 -0.002814 0.005198 0.000765 0.021054 -0.013609 0.004468 0.009141 15.801055 12.670236 -3.935830 4.018506 25.946937 -6.689945 8.785992 -0.000001 138 C 5.622836 10.468959 12.572332 0.008355 45.023077 0.43203717E+03 0.10115079E+05 11.093882 6.961915 -0.194051 1.938518 0.998985 27.499628 78.228964 0.621857 0.420695 -1.064237 -0.022173 -0.003960 -0.013286 0.026150 -0.014455 -0.019180 -0.014892 -0.004566 0.005242 -0.032635 0.013606 0.019029 18.095375 17.233719 -7.161320 6.516421 26.545779 -8.111426 10.506625 -0.000000 139 C 4.045595 35.770447 16.171460 -0.055541 44.061075 0.47019482E+03 0.11265243E+05 10.812117 7.182026 0.045930 1.973342 0.999425 29.844983 86.420232 0.621435 0.411384 -1.068177 -0.041278 -0.015623 0.019254 0.048152 0.006383 -0.006907 0.022744 0.018050 0.023206 -0.029924 0.007183 0.022741 15.735534 16.861548 -3.816967 1.247551 19.346142 -8.916722 10.998913 0.000000 140 C 3.228259 36.738844 15.634052 -0.164709 47.330359 0.52419493E+03 0.12910715E+05 11.428107 7.637695 0.039373 1.978181 0.999308 30.859901 90.731902 0.595917 0.417314 -1.063894 -0.001229 -0.020595 0.006317 0.021577 0.014474 -0.009789 -0.008696 -0.021015 0.060055 -0.028409 0.000543 0.027865 16.793288 19.020235 -4.208151 1.341933 19.307555 -9.251734 12.052074 -0.000000 141 C 1.891266 36.755225 15.937805 0.120748 43.426534 0.40582167E+03 0.94050136E+04 11.012589 6.871309 -0.396381 1.881399 0.998638 26.959097 77.675462 0.605769 0.436290 -1.048852 -0.006872 -0.002066 -0.001670 0.007368 -0.021901 0.016332 0.019357 -0.025902 0.085773 -0.047317 0.008735 0.038582 17.901398 18.862180 -6.710290 2.391642 22.099978 -10.528808 12.742035 -0.000000 142 C 1.397179 35.813808 16.820688 -0.261256 52.791992 0.54706682E+03 0.13613768E+05 12.132147 7.737303 -0.069115 1.930898 0.999458 32.061446 94.640685 0.599788 0.410365 -1.068754 -0.000205 0.011371 0.006698 0.013199 0.027797 -0.015081 0.005435 0.025939 0.077842 -0.045934 0.011997 0.033937 18.806931 16.659679 -3.250228 0.579545 25.482760 -12.538456 14.278355 0.000001 143 C 4.481315 13.383303 10.530350 0.330836 36.745896 0.34546532E+03 0.76808415E+04 9.811561 6.325011 0.018184 2.013590 0.998795 25.215607 70.873426 0.634384 0.434260 -1.051375 0.042779 0.036423 -0.075820 0.094368 0.027369 -0.031627 -0.008025 -0.023603 0.052544 -0.047185 0.000937 0.046248 14.783096 16.107104 -1.168953 -0.702659 17.087519 -8.480018 11.154665 0.000001 144 C 3.114199 13.425219 10.834380 -0.217523 51.005823 0.51132043E+03 0.12404210E+05 11.685130 7.375233 0.064877 1.990356 0.999275 29.835209 84.552163 0.632908 0.398923 -1.085608 -0.008653 -0.042262 0.031696 0.053531 -0.003722 -0.006576 -0.009762 -0.043799 0.028288 -0.028437 0.004618 0.023819 18.018398 21.493293 -4.851547 0.659637 20.397596 -9.416891 12.164306 0.000001 145 C 2.188889 14.480338 10.373189 0.684711 24.495814 0.22257504E+03 0.44822552E+04 7.838678 5.317399 0.088554 2.102189 0.999464 21.203125 58.780083 0.638458 0.476380 -1.016153 -0.041126 0.061704 -0.015377 0.075731 0.048062 0.030329 0.059963 -0.047481 0.147134 -0.078531 -0.028318 0.106849 11.007267 13.214591 -2.457965 0.004896 12.091068 -5.080848 7.716141 0.000001 146 C 4.487728 33.726215 17.477427 0.686783 24.772904 0.22445105E+03 0.45333988E+04 7.936117 5.358244 0.053258 2.090630 0.999511 21.285992 59.262059 0.632192 0.479683 -1.013533 0.038176 -0.059952 0.011488 0.071998 0.044710 0.032935 0.058596 -0.049963 0.148962 -0.076062 -0.030170 0.106232 11.211987 13.529178 -2.920090 0.225265 12.645054 -4.994901 7.461728 0.000000 147 C 3.558068 34.788079 17.038489 -0.223197 51.383559 0.52081681E+03 0.12700276E+05 11.786090 7.465294 -0.000693 1.968386 0.999126 30.072668 85.609929 0.625947 0.401273 -1.083381 0.006037 0.042489 -0.032716 0.053963 0.001655 -0.001523 -0.005822 -0.039815 0.017253 -0.022910 0.003307 0.019604 18.295128 20.849263 -5.899670 1.372703 22.084129 -9.723909 11.951992 0.000001 148 C 2.195905 34.827104 17.362546 0.333679 36.080529 0.34415977E+03 0.76501075E+04 9.708033 6.322413 -0.010255 2.003639 0.999089 25.235815 71.090100 0.632647 0.435549 -1.049836 -0.042607 -0.038030 0.075102 0.094350 0.027504 -0.032031 -0.007040 -0.026395 0.058310 -0.049166 0.002753 0.046413 14.465536 15.178684 -1.070685 -0.771425 17.656306 -8.309108 10.561619 0.000000 149 C 5.271673 12.404789 11.102528 -0.251731 50.193682 0.53084056E+03 0.13114134E+05 11.753522 7.621436 -0.071771 1.937548 0.999048 31.667008 93.211379 0.604213 0.410337 -1.068510 0.007714 -0.012929 -0.005070 0.015886 0.024961 -0.008801 0.010124 0.036544 0.087335 -0.047699 0.015718 0.031981 18.280190 17.251603 -3.458405 1.483829 23.374513 -11.931374 14.214453 0.000000 150 C 4.754091 11.472526 11.979014 0.119308 44.186515 0.39916765E+03 0.91986423E+04 11.082118 6.774510 -0.341834 1.896988 0.998621 26.755946 76.491355 0.616462 0.431153 -1.053564 0.008475 -0.002122 -0.001938 0.008949 -0.006703 0.031797 0.023412 -0.037321 0.030073 -0.048250 0.007343 0.040907 18.262434 20.891497 -7.079026 3.077743 22.090440 -9.866980 11.805365 -0.000000 151 C 3.418637 11.489389 12.263573 -0.162748 45.789518 0.50193646E+03 0.12236299E+05 11.099610 7.452284 -0.033596 1.954045 0.999389 30.812608 90.302205 0.605541 0.414917 -1.064802 -0.003182 0.021080 -0.017591 0.027639 0.005542 -0.001427 -0.000951 -0.025009 0.033538 -0.019315 0.007666 0.011648 15.785176 22.231198 -3.961503 0.211811 15.826139 -6.362900 9.298192 -0.000000 152 C 2.613083 12.453450 11.704190 -0.079021 47.532144 0.49863604E+03 0.12143545E+05 11.504785 7.497153 -0.224398 1.892078 0.999022 30.277317 88.873341 0.594982 0.422708 -1.059186 0.054063 0.017556 -0.008639 0.057495 0.000841 -0.018186 0.040269 -0.005098 0.068482 -0.041108 -0.012354 0.053462 16.767859 20.508783 -2.168955 -1.588640 18.070614 -8.449308 11.724178 0.000000 153 C 1.002372 37.759274 15.347546 0.007848 41.601144 0.44350417E+03 0.10461302E+05 10.572798 7.086057 -0.196268 1.939789 0.998912 27.661249 79.218214 0.611611 0.424564 -1.060838 0.004644 -0.007760 0.020612 0.022508 -0.000477 0.001278 -0.003699 0.004674 -0.096514 -0.032498 0.013970 0.018527 16.242963 16.269392 -10.540481 3.400480 19.142965 -7.317679 13.316533 -0.000000 154 C 0.161404 38.483403 16.177858 -0.184518 41.411411 0.51729403E+03 0.12687112E+05 10.300799 7.507219 0.026887 1.961946 0.999694 31.286027 91.519776 0.611264 0.408556 -1.070519 -0.001756 -0.006623 -0.001369 0.006987 0.009800 -0.012780 0.006746 0.009496 0.018384 -0.020314 0.003369 0.016945 13.945974 15.374563 -9.335653 1.853849 16.070890 -3.926952 10.392468 -0.000001 155 C -0.714504 39.413257 15.656027 0.116760 33.764355 0.40875007E+03 0.94625795E+04 9.258422 6.861985 -0.123509 1.968625 0.999609 26.732880 76.259623 0.612465 0.431989 -1.054491 -0.037244 0.023703 0.049433 0.066277 -0.006344 -0.019152 0.024742 -0.001620 -0.036286 -0.033456 -0.000304 0.033760 12.138528 12.365686 -6.826314 0.971805 13.001000 -3.765657 11.048898 -0.000000 156 C -0.738331 39.659933 14.280242 0.021601 41.102389 0.44606886E+03 0.10551422E+05 10.537293 7.142442 -0.289949 1.909943 0.998627 27.763815 79.980953 0.603774 0.428867 -1.056718 -0.013977 0.013192 -0.031106 0.036565 0.000165 0.012990 0.002373 -0.001025 -0.104490 -0.038001 0.017791 0.020210 16.206345 16.537356 -10.627239 3.722004 19.223492 -6.882953 12.858188 -0.000001 157 C 0.108059 38.941104 13.451878 -0.183517 41.825930 0.52760848E+03 0.13001768E+05 10.362667 7.582504 0.085535 1.983462 0.999474 31.236921 91.539775 0.608234 0.408644 -1.070655 -0.009114 0.004982 0.001567 0.010505 0.012299 0.000165 0.006004 -0.004345 0.003039 -0.013981 0.000191 0.013790 14.001644 17.174929 -9.213567 1.194390 15.012878 -3.456272 9.817123 -0.000001 158 C 0.945677 37.973670 13.968145 0.120102 33.768408 0.41331980E+03 0.96053723E+04 9.289241 6.919650 -0.182140 1.948184 0.998856 26.865986 77.058840 0.606687 0.434424 -1.051873 0.028821 -0.031713 -0.043073 0.060759 0.000423 -0.026402 0.024052 0.015734 -0.048801 -0.042125 0.006739 0.035387 12.218972 12.947369 -6.736499 0.606929 12.807574 -3.583048 10.901972 -0.000001 159 C 7.040357 12.282896 13.542280 -0.438897 37.367469 0.58446651E+03 0.14770091E+05 9.511577 7.822961 -0.104674 1.905239 0.998207 34.204832 101.370278 0.617261 0.392658 -1.081835 -0.016655 -0.059607 -0.009939 0.062683 0.006679 -0.003018 -0.002305 -0.028320 -0.033706 -0.013305 -0.008229 0.021533 11.280214 11.304826 1.289177 -1.011279 13.919772 -2.217684 8.616043 0.000001 160 C 3.591819 38.853418 12.743679 -0.400850 39.645628 0.59458871E+03 0.15089279E+05 9.953611 7.886536 -0.125322 1.899595 0.998704 33.937821 100.763623 0.615272 0.392272 -1.082191 0.005391 0.046417 0.007936 0.047398 0.017411 -0.012492 0.001651 -0.018836 0.009836 -0.026086 0.006093 0.019993 12.564775 12.883457 4.685597 -1.002726 17.033378 -3.063963 7.777489 -0.000001 161 C 5.052109 40.088243 16.582582 -0.399925 32.334924 0.53817980E+03 0.13280877E+05 8.420710 7.376923 0.197579 1.998711 0.999425 33.232635 96.330419 0.654564 0.379188 -1.094756 0.039877 -0.028540 -0.041309 0.064118 -0.005321 0.004036 0.006531 0.010902 -0.013124 -0.012526 0.002568 0.009958 8.954354 9.443506 -1.080126 -1.041424 9.231187 -0.586763 8.188367 -0.000001 162 C 1.697950 37.129094 13.021006 -0.413436 34.427003 0.57041909E+03 0.14318537E+05 8.896494 7.671111 0.010290 1.931749 0.999414 34.114191 100.552332 0.630736 0.386860 -1.086560 -0.028352 0.032244 0.029175 0.051911 -0.007180 -0.028797 0.000130 0.020750 0.026840 -0.024311 -0.012446 0.036757 9.813986 11.098485 0.466952 -1.113846 10.452172 -0.462120 7.891301 -0.000000 163 O 0.630417 17.279213 10.690849 -0.792054 52.200025 0.68824475E+03 0.17537926E+05 11.026018 7.938221 0.132512 2.038897 0.998302 30.825646 82.484598 0.700061 0.343348 -1.155753 -0.006958 0.118346 0.090529 0.149163 -0.076524 -0.004281 0.026347 -0.083122 -0.042483 -0.081502 -0.018105 0.099607 16.096723 13.053656 -4.554837 -2.634378 24.663218 8.028631 10.573294 0.000001 164 O 4.804663 16.682757 9.655533 -0.768748 53.675807 0.73310072E+03 0.19062580E+05 11.277332 8.313623 -0.126883 1.967698 0.998325 30.613410 83.957586 0.666254 0.353548 -1.142245 -0.042686 0.087019 -0.016926 0.098391 -0.005435 -0.066337 -0.045147 -0.053078 0.131136 -0.090707 -0.003991 0.094698 15.626915 15.610409 -3.222066 0.229568 21.845008 5.566833 9.425328 0.000001 165 O 3.225483 18.156069 9.938701 -0.641459 41.871910 0.54577939E+03 0.13134334E+05 9.592275 7.164412 0.267040 2.140714 0.995554 27.730397 72.292877 0.721672 0.352675 -1.147144 0.060136 0.018318 0.043345 0.076358 -0.021226 -0.031696 -0.048532 0.058658 0.053409 -0.078390 0.021883 0.056506 13.268029 21.889199 0.338820 2.638465 10.506033 2.962243 7.408854 0.000001 166 O 3.452139 30.036030 17.823460 -0.650299 40.844979 0.53192233E+03 0.12737779E+05 9.459320 7.073749 0.267750 2.132828 0.996640 28.003775 73.180606 0.725067 0.352762 -1.145366 -0.057726 -0.010840 -0.044119 0.073459 -0.018900 -0.031824 -0.048687 0.072870 0.071511 -0.082246 0.020612 0.061634 13.017806 22.025919 0.719055 2.878716 9.503104 2.805680 7.524396 0.000001 167 O 1.873561 31.502115 18.147517 -0.769512 53.170070 0.73438538E+03 0.19106554E+05 11.210948 8.319691 -0.119199 1.969935 0.998391 30.632162 84.063997 0.666080 0.353445 -1.142196 0.042763 -0.089035 0.013895 0.099744 -0.001137 -0.068876 -0.044400 -0.058999 0.134069 -0.092752 -0.004930 0.097683 15.439054 15.453828 -2.893761 0.268348 21.245785 5.785900 9.617548 0.000001 168 O 6.052292 30.945166 17.089948 -0.790177 52.567726 0.68995026E+03 0.17599857E+05 11.107460 7.959352 0.127251 2.038332 0.998254 30.823066 82.637342 0.697342 0.344325 -1.154434 0.005575 -0.116543 -0.093621 0.149594 -0.074690 -0.006172 0.026905 -0.083698 -0.043654 -0.079464 -0.019553 0.099018 16.227815 13.076945 -4.598409 -2.838864 24.432481 8.610410 11.174020 0.000001 169 O 2.861756 16.678582 7.506459 -0.793473 52.250758 0.68897698E+03 0.17561102E+05 11.031986 7.941427 0.130302 2.038170 0.998344 30.845712 82.546590 0.700060 0.343260 -1.155837 -0.005757 0.019559 -0.146021 0.147437 0.033399 0.066061 0.013972 -0.014605 0.163692 -0.079319 -0.017284 0.096602 16.107101 13.061294 -0.003426 5.268789 7.146595 2.087477 28.113415 0.000001 170 O 0.341998 16.080200 8.540663 -0.769882 53.735859 0.73416305E+03 0.19097136E+05 11.284658 8.319064 -0.124565 1.968221 0.998371 30.635677 84.034190 0.666105 0.353499 -1.142283 -0.041945 -0.058210 -0.066879 0.098085 -0.056302 0.036710 0.005246 -0.123271 -0.074687 -0.090910 -0.005636 0.096546 15.637264 15.620863 1.810304 2.673550 7.713762 2.595064 23.577166 0.000001 171 O 5.456819 15.588775 7.123153 -0.640844 41.815640 0.54497627E+03 0.13109688E+05 9.582395 7.158152 0.270739 2.142016 0.995542 27.714838 72.228827 0.722164 0.352578 -1.147266 0.059836 0.029112 -0.036525 0.075907 -0.016542 0.034816 0.000488 -0.026578 -0.199164 -0.078972 0.022436 0.056536 13.251627 21.862392 2.113612 -1.610525 5.612635 -0.139722 12.279854 0.000001 172 O 1.220803 32.536837 20.708548 -0.649286 40.809603 0.53134352E+03 0.12720373E+05 9.453876 7.069643 0.270543 2.133832 0.996664 27.991279 73.136209 0.725322 0.352737 -1.145394 -0.058801 -0.032532 0.031161 0.074073 -0.018216 0.032789 -0.006906 -0.021806 -0.218267 -0.082708 0.021031 0.061677 13.010169 22.014583 2.133479 -2.066087 5.586799 -0.546136 11.429126 0.000001 173 O 6.336227 32.084437 19.276852 -0.766814 53.056696 0.73243239E+03 0.19042862E+05 11.196516 8.309665 -0.114471 1.971741 0.998401 30.589138 83.914679 0.666363 0.353534 -1.142136 0.041737 0.056665 0.070976 0.099952 -0.057690 0.036633 0.006755 -0.124945 -0.066199 -0.092947 -0.003570 0.096517 15.417661 15.430866 1.677204 2.372601 7.505225 2.140231 23.316891 0.000001 174 O 3.820953 31.447030 20.287968 -0.790768 52.579840 0.69017841E+03 0.17607288E+05 11.109787 7.960964 0.125672 2.038033 0.998258 30.823944 82.645870 0.697226 0.344351 -1.154402 0.005297 -0.023291 0.146627 0.148560 0.031624 0.068050 0.013612 -0.011910 0.173364 -0.079705 -0.020077 0.099782 16.231369 13.081925 -0.160012 5.407040 7.033705 1.435086 28.578478 0.000001 175 O 5.093083 14.221135 9.618816 -0.792808 52.226395 0.68864307E+03 0.17550311E+05 11.028987 7.939855 0.129724 2.038200 0.998259 30.833717 82.506782 0.700089 0.343291 -1.155821 -0.006740 -0.136939 0.056335 0.148228 0.041447 -0.063401 -0.039631 -0.059115 0.029648 -0.080918 -0.017369 0.098288 16.102332 13.057569 4.560840 -2.628482 21.057406 -10.119549 14.192020 0.000001 176 O 2.573328 15.415973 9.619928 -0.769383 53.739102 0.73414586E+03 0.19097135E+05 11.286550 8.320058 -0.125671 1.967768 0.998382 30.634943 84.041189 0.665915 0.353591 -1.142175 -0.043374 -0.028685 0.084073 0.098855 0.060424 0.029710 0.039353 -0.044951 0.161108 -0.091350 -0.004244 0.095595 15.640424 15.623083 1.411025 -2.905134 17.367496 -8.169238 13.930694 0.000001 177 O 0.994144 14.434086 10.754270 -0.641034 41.808345 0.54484703E+03 0.13105546E+05 9.580255 7.156453 0.267071 2.141004 0.995476 27.714552 72.220626 0.722392 0.352495 -1.147356 0.059794 -0.046443 -0.006007 0.075950 0.038178 -0.001697 0.048168 0.059912 0.054142 -0.078380 0.021453 0.056927 13.249188 21.858166 -2.449067 -1.025707 10.732356 -2.816982 7.157043 0.000001 178 O 5.683478 33.784993 17.100240 -0.647772 40.809279 0.53132282E+03 0.12720084E+05 9.455191 7.070633 0.265942 2.132365 0.996703 27.987157 73.132236 0.725079 0.352849 -1.145273 -0.060949 0.043390 0.012951 0.075929 0.038024 -0.001224 0.055903 0.063785 0.032195 -0.083887 0.021987 0.061899 13.012131 22.018544 -2.851467 -0.816723 10.442616 -2.257071 6.575232 0.000001 179 O 4.104896 32.771308 18.207878 -0.768062 53.122679 0.73346211E+03 0.19076719E+05 11.205459 8.315124 -0.122309 1.969224 0.998423 30.611561 83.997349 0.666176 0.353501 -1.142139 0.042282 0.033082 -0.084232 0.099886 0.060614 0.030161 0.039078 -0.048134 0.166993 -0.093118 -0.003547 0.096666 15.431918 15.444919 1.216527 -2.641767 17.528518 -7.924767 13.322318 0.000001 180 O 1.589627 33.965664 18.254331 -0.790766 52.592749 0.69038696E+03 0.17613635E+05 11.109973 7.961171 0.129538 2.039008 0.998318 30.832290 82.666004 0.697360 0.344265 -1.154495 0.004860 0.139029 -0.054160 0.149285 0.043754 -0.061492 -0.040546 -0.060785 0.028313 -0.080199 -0.019115 0.099313 16.231102 13.079457 4.756457 -2.561862 21.950086 -10.048318 13.663763 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000015 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 794879 The rms potential error without charges in kcal/mol is= 1.89330 The rms potential error with partial charges in kcal/mol is= 0.46323 The RRMSE value at monopole order= 0.24467 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45848 The RRMSE value at monopole order with cloud penetration is= 0.24216 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26523 The RRMSE value at dipole order= 0.14009 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25272 The RRMSE value at dipole order with cloud penetration= 0.13348 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.