196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.147400 0.000000 0.000000 }, { 0.000000 18.232000 0.000000 }, { -0.037396 0.000000 26.782974 }] La 4.367085 16.306883 13.986605 2.044780 La 0.724221 7.190883 26.187856 2.170178 La 0.742919 1.925117 12.796369 2.062222 La 4.385783 11.041117 0.595118 2.167466 H 3.552888 12.330302 13.530758 0.110470 H 2.453241 9.378541 11.066725 0.119622 H 0.598669 10.642018 10.303410 0.117504 H 0.393173 12.859030 11.122969 0.106767 H 0.148633 15.323996 17.786573 0.106966 H 1.436413 16.089740 21.544224 0.104752 H 3.149187 17.437085 20.638960 0.123119 H 3.306322 17.615758 18.327589 0.091306 H 2.932777 12.106048 23.745785 0.112246 H 0.865242 11.991186 20.301494 0.115327 H 4.486689 10.405002 21.228185 0.118563 H 4.828382 9.768706 23.507416 0.107254 H 1.538418 3.214302 26.643703 0.110640 H 2.675461 0.262541 2.324762 0.117641 H 4.530033 1.526018 3.088077 0.116555 H 4.735529 3.743030 2.268518 0.107552 H 4.942673 6.207996 22.387888 0.108189 H 3.654893 6.973740 18.630237 0.103426 H 1.942119 8.321085 19.535501 0.121548 H 1.784984 8.499758 21.846872 0.093979 H 2.158529 2.990048 16.428676 0.113175 H 4.226064 2.875186 19.872967 0.118447 H 0.604617 1.289002 18.946276 0.119293 H 0.262924 0.652706 16.667045 0.102190 H 1.557116 5.901698 13.252216 0.111153 H 2.656763 8.853459 15.716249 0.117039 H 4.511335 7.589982 16.479564 0.116391 H 4.716831 5.372970 15.660005 0.106242 H 4.961371 2.908004 8.996401 0.108845 H 3.673591 2.142260 5.238750 0.103891 H 1.960817 0.794915 6.144014 0.121887 H 1.803682 0.616242 8.455385 0.093189 H 2.177227 6.125952 3.037189 0.112797 H 4.244762 6.240814 6.481480 0.117639 H 0.623315 7.826998 5.554789 0.118885 H 0.281622 8.463294 3.275558 0.107124 H 3.571586 15.017698 0.139271 0.111088 H 2.434543 17.969459 24.458212 0.117437 H 0.579971 16.705982 23.694897 0.115722 H 0.374475 14.488970 24.514456 0.107324 H 0.167331 12.024004 4.395086 0.108133 H 1.455111 11.258260 8.152737 0.102916 H 3.167885 9.910915 7.247473 0.121752 H 3.325020 9.732242 4.936102 0.094018 H 2.951475 15.241952 10.354298 0.111316 H 0.883940 15.356814 6.910007 0.117389 H 4.505387 16.942998 7.836698 0.119441 H 4.847080 17.579294 10.115929 0.105959 C 1.639281 14.140739 13.021882 0.684803 C 1.928440 12.822566 12.373734 -0.052935 C 2.957228 12.005772 12.869219 -0.118776 C 3.086602 10.718593 12.376412 0.034264 C 2.290086 10.242738 11.422938 -0.107266 C 1.214956 10.992073 10.938167 -0.082252 C 1.095852 12.310246 11.449721 -0.085163 C 4.218270 9.881744 12.920107 0.239431 C 2.005257 16.561949 16.342971 0.665082 C 1.709742 16.410623 17.856209 -0.037055 C 0.756751 15.752448 18.373120 -0.121575 C 0.538642 15.615708 19.747087 0.021158 C 1.500009 16.215541 20.604142 -0.110271 C 2.530229 16.990401 20.073839 -0.080389 C 2.619639 17.085207 18.710586 -0.099965 C 4.691801 14.740572 20.314886 0.243468 C 2.960883 13.141626 21.311212 0.233845 C 1.704609 10.260970 25.218848 0.656450 C 1.402909 10.811576 23.788638 -0.041995 C 2.222124 11.737762 23.231552 -0.130105 C 2.033529 12.160744 21.900438 0.024776 C 0.989594 11.688535 21.193367 -0.112140 C 0.067454 10.747764 21.734383 -0.083230 C 0.297206 10.353953 23.081567 -0.092147 C 3.489421 5.024739 0.369605 0.683302 C 3.200262 3.706566 1.017753 -0.047167 C 2.171474 2.889772 0.522268 -0.118631 C 2.042100 1.602593 1.015075 0.032099 C 2.838616 1.126738 1.968549 -0.110626 C 3.913746 1.876073 2.453320 -0.084727 C 4.032850 3.194246 1.941766 -0.085135 C 0.910432 0.765744 0.471380 0.239756 C 3.086049 7.445949 23.831490 0.689558 C 3.381564 7.294623 22.318252 -0.028101 C 4.334555 6.636448 21.801341 -0.119877 C 4.552664 6.499708 20.427374 0.022162 C 3.591297 7.099541 19.570319 -0.114177 C 2.561077 7.874401 20.100622 -0.086930 C 2.471667 7.969207 21.463875 -0.089288 C 0.399505 5.624572 19.859575 0.246894 C 2.130423 4.025626 18.863249 0.227705 C 3.386697 1.144970 14.955613 0.649760 C 3.688397 1.695576 16.385823 -0.053881 C 2.869182 2.621762 16.942909 -0.129981 C 3.057777 3.044744 18.274023 0.035692 C 4.101712 2.572535 18.981094 -0.108272 C 5.023852 1.631764 18.440078 -0.079654 C 4.794100 1.237953 17.092894 -0.100347 C 3.470723 4.091261 13.761092 0.679492 C 3.181564 5.409434 14.409240 -0.050056 C 2.152776 6.226228 13.913755 -0.118213 C 2.023402 7.513407 14.406562 0.032356 C 2.819918 7.989262 15.360036 -0.109046 C 3.895048 7.239927 15.844807 -0.084019 C 4.014152 5.921754 15.333253 -0.085937 C 0.891734 8.350256 13.862867 0.240825 C 3.104747 1.670051 10.440003 0.683276 C 3.400262 1.821377 8.926765 -0.029161 C 4.353253 2.479552 8.409854 -0.120887 C 4.571362 2.616292 7.035887 0.022900 C 3.609995 2.016459 6.178832 -0.113808 C 2.579775 1.241599 6.709135 -0.086820 C 2.490365 1.146793 8.072388 -0.092323 C 0.418203 3.491428 6.468088 0.247060 C 2.149121 5.090374 5.471762 0.232872 C 3.405395 7.971030 1.564126 0.654319 C 3.707095 7.420424 2.994336 -0.040873 C 2.887880 6.494238 3.551422 -0.131014 C 3.076475 6.071256 4.882536 0.030634 C 4.120410 6.543465 5.589607 -0.114063 C 5.042550 7.484236 5.048591 -0.083619 C 4.812798 7.878047 3.701407 -0.092707 C 1.620583 13.207261 26.413369 0.683961 C 1.909742 14.525434 25.765221 -0.047670 C 2.938530 15.342228 26.260706 -0.118092 C 3.067904 16.629407 25.767899 0.032506 C 2.271388 17.105262 24.814425 -0.110576 C 1.196258 16.355927 24.329654 -0.085160 C 1.077154 15.037754 24.841208 -0.085087 C 4.199572 17.466256 26.311594 0.239712 C 2.023955 10.786051 2.951484 0.688752 C 1.728440 10.937377 4.464722 -0.027970 C 0.775449 11.595552 4.981633 -0.120578 C 0.557340 11.732292 6.355600 0.021527 C 1.518707 11.132459 7.212655 -0.115004 C 2.548927 10.357599 6.682352 -0.087340 C 2.638337 10.262793 5.319099 -0.089120 C 4.710499 12.607428 6.923399 0.247480 C 2.979581 14.206374 7.919725 0.230100 C 1.723307 17.087030 11.827361 0.656148 C 1.421607 16.536424 10.397151 -0.048684 C 2.240822 15.610238 9.840065 -0.132215 C 2.052227 15.187256 8.508951 0.032518 C 1.008292 15.659465 7.801880 -0.109741 C 0.086152 16.600236 8.342896 -0.080689 C 0.315904 16.994047 9.690080 -0.093261 N 4.373519 8.693018 12.328203 -0.169518 N 4.916877 10.299257 13.951251 -0.176888 N 3.915654 14.018585 19.519431 -0.210276 N 2.993611 13.161681 19.990812 -0.162289 N 3.695791 13.920132 22.149519 -0.154840 N 4.530399 14.729633 21.627252 -0.164031 N 0.755183 17.809018 1.063284 -0.166333 N 0.174429 1.183257 26.223210 -0.171640 N 1.175652 4.902585 20.655030 -0.204272 N 2.097695 4.045681 20.183649 -0.164216 N 1.395515 4.804132 18.024942 -0.156871 N 0.560907 5.613633 18.547209 -0.168839 N 0.736485 9.538982 14.454771 -0.170328 N 0.193127 7.932743 12.831723 -0.173251 N 1.194350 4.213415 7.263543 -0.203962 N 2.116393 5.070319 6.792162 -0.161160 N 1.414213 4.311868 4.633455 -0.153650 N 0.579605 3.502367 5.155722 -0.167400 N 4.354821 0.422982 25.719690 -0.167290 N 4.935575 17.048743 0.559764 -0.171960 N 3.934352 13.329415 6.127944 -0.202676 N 3.012309 14.186319 6.599325 -0.160515 N 3.714489 13.427868 8.758032 -0.156180 N 4.549097 12.618367 8.235765 -0.167519 O 2.621507 14.605655 13.686100 -0.698435 O 0.599820 14.705931 12.796905 -0.597587 O 3.127831 16.680457 16.026932 -0.476575 O 0.951034 16.481728 15.630544 -0.671194 O 2.841676 10.330251 25.583097 -0.606102 O 0.715508 9.724949 25.792004 -0.748397 O 2.469799 5.489655 26.488361 -0.710305 O 4.528882 5.589931 0.594582 -0.616877 O 1.963475 7.564457 24.147529 -0.581914 O 4.140272 7.365728 24.543917 -0.711496 O 2.249630 1.214251 14.591364 -0.555581 O 4.375798 0.608949 14.382457 -0.700135 O 2.488497 3.626345 13.096874 -0.695505 O 4.510184 3.526069 13.986069 -0.609969 O 1.982173 1.551543 10.756042 -0.576178 O 4.158970 1.750272 11.152430 -0.699067 O 2.268328 7.901749 1.199877 -0.607113 O 4.394496 8.507051 0.990970 -0.749463 O 2.640205 12.742345 0.294613 -0.706082 O 0.581122 12.642069 26.188392 -0.616034 O 3.146529 10.667543 2.635445 -0.584635 O 0.969732 10.866272 2.239057 -0.709024 O 2.860374 17.017749 12.191610 -0.578958 O 0.734206 17.623051 12.400517 -0.717072 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 La 4.367085 16.306883 13.986605 2.044780 220.854281 0.55572941E+04 0.22298614E+06 25.457682 21.425269 1.801238 2.157483 0.999887 99.822260 268.279187 0.492801 0.309757 -1.269535 0.022909 -0.027694 0.007783 0.036775 0.031238 0.042891 -0.064508 -0.273346 0.349782 -0.206489 0.041005 0.165484 29.953276 34.832558 -1.692520 -3.099695 25.443132 4.873684 29.584137 -0.732151 2 La 0.724221 7.190883 26.187856 2.170178 192.594397 0.46614918E+04 0.17795476E+06 22.559255 18.996182 2.572682 2.382399 0.998840 97.382244 250.444054 0.552691 0.290295 -1.297882 -0.003347 -0.025052 0.007803 0.026452 -0.035789 0.031330 -0.038307 -0.259758 0.843021 -0.276442 -0.011802 0.288244 26.536133 30.692887 1.467701 -2.683658 22.514918 -4.343114 26.400595 -1.272980 3 La 0.742919 1.925117 12.796369 2.062222 217.181277 0.54299538E+04 0.21666345E+06 25.250457 21.234425 1.819546 2.166486 0.999876 98.496633 264.160887 0.492947 0.311398 -1.267590 -0.017476 0.030784 -0.016615 0.039104 0.030294 0.040419 -0.063969 -0.267089 0.322312 -0.198279 0.038737 0.159543 29.739780 34.585789 -1.707570 -3.178434 25.208001 4.871560 29.425550 -0.305281 4 La 4.385783 11.041117 0.595118 2.167466 192.002493 0.46461558E+04 0.17749262E+06 22.748823 19.166228 2.489201 2.361630 0.998941 95.910852 247.972952 0.540765 0.296491 -1.289088 0.018580 0.007963 0.002075 0.020321 -0.039236 0.041435 0.029901 -0.197372 0.267529 -0.159490 0.051889 0.107601 26.753452 30.924809 1.500206 -2.737728 22.721994 -4.376240 26.613552 -1.232538 5 H 3.552888 12.330302 13.530758 0.110470 1.411270 0.11645645E+02 0.12566597E+03 2.058838 1.980789 -1.606831 2.103114 0.991368 4.075707 11.989208 0.449270 1.263410 -0.710721 0.020132 0.017506 0.027364 0.038217 0.010286 0.000661 0.013536 0.005222 0.024520 -0.019065 0.000945 0.018121 2.051456 2.156117 0.059847 0.413588 2.017596 0.187708 1.980656 -0.002448 6 H 2.453241 9.378541 11.066725 0.119622 1.263147 0.10051301E+02 0.10361221E+03 1.870242 1.810007 -1.165905 2.316547 0.996883 3.586528 10.015086 0.486125 1.222277 -0.723057 0.000183 -0.033226 -0.020662 0.039127 0.010559 0.004589 0.016726 -0.015044 0.022880 -0.017660 -0.007860 0.025521 1.850519 1.648746 -0.173497 0.044490 2.210630 0.191983 1.692182 -0.001441 7 H 0.598669 10.642018 10.303410 0.117504 1.201819 0.90153114E+01 0.91093837E+02 1.861845 1.752374 -1.061585 2.374894 0.996093 3.584225 10.145175 0.474563 1.277334 -0.710001 -0.027864 -0.020650 -0.025592 0.043102 -0.000445 0.009221 0.017824 -0.004117 -0.025787 -0.022992 0.003366 0.019626 1.900061 1.986411 0.195566 0.486629 1.559528 0.127771 2.154243 -0.001530 8 H 0.393173 12.859030 11.122969 0.106767 1.024699 0.77223365E+01 0.76476152E+02 1.779613 1.702608 -1.315813 2.251464 0.992195 3.938426 11.727486 0.439356 1.407706 -0.680190 -0.028400 0.022549 -0.014506 0.039057 -0.004531 0.008683 -0.001172 -0.004234 -0.021532 -0.012664 0.001846 0.010818 1.812393 1.978600 -0.368421 0.291172 1.810427 -0.201591 1.648152 -0.001564 9 H 0.148633 15.323996 17.786573 0.106966 1.393089 0.11428992E+02 0.12278954E+03 2.050364 1.968535 -1.548215 2.130837 0.991295 4.028962 11.838096 0.448377 1.271480 -0.709365 -0.016137 -0.014649 -0.025690 0.033690 -0.004168 0.007827 0.014666 0.002257 0.024201 -0.018593 0.000102 0.018492 2.051876 2.194651 0.309381 0.275952 1.798938 0.082944 2.162039 -0.003300 10 H 1.436413 16.089740 21.544224 0.104752 1.112654 0.83108746E+01 0.83114026E+02 1.806793 1.706814 -1.498796 2.151117 0.993165 3.985984 11.597860 0.465931 1.314489 -0.697900 0.006570 -0.002338 0.036748 0.037404 0.000675 0.007894 0.005469 -0.008764 0.021578 -0.011550 -0.001341 0.012891 1.843936 1.535938 0.057484 -0.056132 1.454721 -0.171649 2.541149 -0.000739 11 H 3.149187 17.437085 20.638960 0.123119 1.061115 0.79167679E+01 0.76778339E+02 1.664792 1.606932 -0.757323 2.524560 0.999576 3.259104 8.788962 0.516341 1.223146 -0.723894 0.026397 0.019382 0.026227 0.041956 0.015320 0.003493 0.004324 0.005648 0.029627 -0.020556 0.004819 0.015737 1.659973 1.761627 0.239842 0.325438 1.551596 0.146655 1.666694 -0.001580 12 H 3.306322 17.615758 18.327589 0.091306 1.050374 0.77078845E+01 0.76310795E+02 1.800582 1.690852 -1.402596 2.188256 0.993394 4.118226 12.268181 0.444783 1.390937 -0.682110 0.027103 0.018209 -0.010955 0.034440 0.006288 0.000399 -0.000429 0.007645 0.010989 -0.009215 0.003678 0.005537 1.865293 1.982200 0.463191 -0.314424 1.916174 -0.349956 1.697504 -0.001467 13 H 2.932777 12.106048 23.745785 0.112246 1.094390 0.86488291E+01 0.88349005E+02 1.869063 1.808440 -1.609960 2.109321 0.990252 4.186573 12.772606 0.422843 1.418020 -0.677131 0.025130 0.013007 0.023713 0.036918 0.004399 0.010901 0.005605 0.021552 0.023220 -0.016148 -0.003547 0.019696 1.896217 2.058928 0.297721 0.232168 1.773372 0.100965 1.856352 -0.000551 14 H 0.865242 11.991186 20.301494 0.115327 1.345155 0.10979188E+02 0.11642873E+03 1.994854 1.925890 -1.338209 2.239831 0.993299 3.801917 10.990055 0.455924 1.266847 -0.712147 -0.011661 0.009138 -0.037565 0.040381 0.003061 0.017447 0.003183 -0.005544 0.039272 -0.018939 -0.004353 0.023293 1.984293 1.776606 -0.012020 0.164501 1.848191 -0.360776 2.328083 -0.001425 15 H 4.486689 10.405002 21.228185 0.118563 1.081554 0.80295076E+01 0.79145180E+02 1.759883 1.672426 -1.011066 2.400340 0.997084 3.552164 10.065872 0.475701 1.306280 -0.703114 -0.030339 -0.014605 -0.025100 0.041997 0.008780 0.006682 -0.005119 0.007660 0.032792 -0.017307 0.003404 0.013903 1.799336 2.097252 0.326569 0.363106 1.716610 0.203979 1.584145 -0.000813 16 H 4.828382 9.768706 23.507416 0.107254 0.952719 0.69426270E+01 0.67239588E+02 1.720782 1.632919 -1.427274 2.198956 0.991406 3.972979 11.865931 0.439105 1.440247 -0.673393 -0.028022 -0.023470 0.018993 0.041193 0.010525 -0.001273 -0.005573 0.012376 -0.004738 -0.013044 -0.000962 0.014006 1.786338 1.923309 0.413300 -0.251254 1.831517 -0.216556 1.604188 -0.000419 17 H 1.538418 3.214302 26.643703 0.110640 1.427578 0.11840181E+02 0.12852325E+03 2.090007 2.009387 -1.611409 2.101861 0.991283 4.116055 12.214349 0.441248 1.278793 -0.707318 -0.019987 0.017744 -0.027156 0.038103 -0.009736 0.000104 -0.012877 0.006171 0.024214 -0.018635 0.001665 0.016970 2.082667 2.189725 -0.060551 0.423023 2.049631 -0.192221 2.008645 0.000036 18 H 2.675461 0.262541 2.324762 0.117641 1.271949 0.10139742E+02 0.10474244E+03 1.877782 1.816967 -1.215346 2.292468 0.996728 3.601906 10.065204 0.485637 1.220952 -0.723327 -0.000189 -0.033087 0.020640 0.038997 -0.010525 0.004779 -0.016752 -0.014944 0.022505 -0.017501 -0.008061 0.025561 1.858079 1.655131 0.174530 0.044923 2.220608 -0.193148 1.698497 -0.001212 19 H 4.530033 1.526018 3.088077 0.116555 1.207595 0.90695462E+01 0.91775978E+02 1.867165 1.757077 -1.065010 2.372356 0.996028 3.595036 10.181994 0.474171 1.276519 -0.710141 0.027816 -0.020452 0.025390 0.042856 0.000506 0.009162 -0.017772 -0.004163 -0.026051 -0.022979 0.003433 0.019547 1.905552 1.992396 -0.196343 0.488693 1.563697 -0.128320 2.160563 -0.001039 20 H 4.735529 3.743030 2.268518 0.107552 1.018562 0.76651763E+01 0.75770763E+02 1.773146 1.696895 -1.310137 2.255084 0.992285 3.924051 11.674731 0.439853 1.408702 -0.680056 0.028377 0.023077 0.014048 0.039181 0.004656 0.008547 0.001088 -0.004528 -0.021854 -0.012665 0.001801 0.010864 1.805577 1.970821 0.366240 0.289198 1.803767 0.200203 1.642144 -0.000634 21 H 4.942673 6.207996 22.387888 0.108189 1.414435 0.11673710E+02 0.12633887E+03 2.088975 2.003458 -1.556453 2.128959 0.991140 4.072100 12.087899 0.438930 1.289386 -0.705467 0.016528 -0.013463 0.025891 0.033538 0.004179 0.006746 -0.013492 0.002989 0.019534 -0.017190 0.001018 0.016172 2.091073 2.238099 -0.318819 0.284455 1.829418 -0.084604 2.205701 -0.001275 22 H 3.654893 6.973740 18.630237 0.103426 1.121373 0.83935063E+01 0.84141065E+02 1.814983 1.714111 -1.497644 2.149636 0.993221 4.006405 11.667941 0.465453 1.312701 -0.698197 -0.006334 -0.002108 -0.036599 0.037203 -0.001341 0.007810 -0.005417 -0.007662 0.021345 -0.010884 -0.002037 0.012921 1.852750 1.542709 -0.058059 -0.056384 1.460744 0.172744 2.554798 -0.001009 23 H 1.942119 8.321085 19.535501 0.121548 1.071382 0.80175153E+01 0.78016586E+02 1.676302 1.617641 -0.767944 2.518055 0.999499 3.280710 8.867633 0.514284 1.223928 -0.723639 -0.026258 0.019352 -0.025682 0.041515 -0.015372 0.003316 -0.004128 0.005733 0.029603 -0.020608 0.005103 0.015505 1.671650 1.774336 -0.242273 0.328407 1.562352 -0.147850 1.678262 -0.001564 24 H 1.784984 8.499758 21.846872 0.093979 1.032532 0.75431923E+01 0.74279946E+02 1.781954 1.674331 -1.386474 2.198988 0.993541 4.070359 12.094008 0.446304 1.393667 -0.681759 -0.027055 0.017474 0.012988 0.034728 -0.006047 0.000090 0.000698 0.007501 0.011560 -0.009075 0.003836 0.005239 1.845560 1.960557 -0.455694 -0.310238 1.895142 0.344438 1.680981 -0.000417 25 H 2.158529 2.990048 16.428676 0.113175 1.087940 0.85822767E+01 0.87502891E+02 1.862788 1.802370 -1.603149 2.113600 0.990305 4.168981 12.708229 0.423223 1.419439 -0.676939 -0.025355 0.013986 -0.023533 0.037313 -0.004310 0.011353 -0.005186 0.022275 0.023574 -0.016370 -0.003804 0.020174 1.889884 2.052091 -0.296324 0.230935 1.767810 -0.100678 1.849750 -0.001190 26 H 4.226064 2.875186 19.872967 0.118447 1.330048 0.10824469E+02 0.11440915E+03 1.982852 1.914711 -1.329409 2.246455 0.993398 3.775094 10.903115 0.456269 1.270080 -0.711521 0.011434 0.009527 0.037987 0.040799 -0.003250 0.017151 -0.003178 -0.005789 0.039966 -0.018860 -0.004337 0.023197 1.972313 1.766013 0.012114 0.162885 1.837270 0.357776 2.313656 -0.001826 27 H 0.604617 1.289002 18.946276 0.119293 1.078079 0.79970339E+01 0.78750157E+02 1.756882 1.669704 -1.007464 2.402889 0.997109 3.544343 10.040967 0.475776 1.307318 -0.702931 0.030419 -0.014396 0.025614 0.042292 -0.008805 0.006780 0.004916 0.007529 0.033199 -0.017306 0.003262 0.014044 1.796125 2.093131 -0.325397 0.362557 1.713270 -0.203503 1.581975 -0.001652 28 H 0.262924 0.652706 16.667045 0.102190 0.978283 0.71775800E+01 0.70088224E+02 1.748454 1.657660 -1.445173 2.185256 0.991258 4.042828 12.119864 0.436913 1.435636 -0.674007 0.028134 -0.022246 -0.017984 0.040123 -0.010768 -0.000975 0.005213 0.011413 -0.003723 -0.012963 -0.000712 0.013676 1.816015 1.956921 -0.424053 -0.256955 1.862032 0.221542 1.629091 -0.001840 29 H 1.557116 5.901698 13.252216 0.111153 1.408070 0.11617508E+02 0.12534462E+03 2.060338 1.982124 -1.604893 2.105234 0.991375 4.071883 11.995257 0.447645 1.268177 -0.709723 -0.020269 -0.017757 -0.027480 0.038488 0.010280 0.000710 0.013409 0.006068 0.024243 -0.019129 0.001215 0.017914 2.052943 2.157721 0.060193 0.414153 2.018968 0.188169 1.982140 -0.000637 30 H 2.656763 8.853459 15.716249 0.117039 1.274622 0.10169611E+02 0.10515085E+03 1.882190 1.821102 -1.217417 2.291532 0.996701 3.607226 10.091937 0.484398 1.222912 -0.722881 -0.000176 0.033023 0.020636 0.038940 0.010598 0.004731 0.016713 -0.014755 0.022698 -0.017574 -0.007939 0.025513 1.862378 1.658900 -0.175371 0.045215 2.225875 0.193591 1.702359 -0.001367 31 H 4.511335 7.589982 16.479564 0.116391 1.207659 0.90727459E+01 0.91839513E+02 1.869258 1.759003 -1.066294 2.372073 0.996002 3.597470 10.198979 0.473140 1.278868 -0.709636 0.027829 0.020477 0.025428 0.042899 -0.000587 0.009118 0.017708 -0.004204 -0.025858 -0.022895 0.003444 0.019451 1.907820 1.994855 0.196503 0.489678 1.565113 0.128221 2.163491 -0.001052 32 H 4.716831 5.372970 15.660005 0.106242 1.026414 0.77392789E+01 0.76689529E+02 1.781813 1.704626 -1.318384 2.249943 0.992166 3.944036 11.749479 0.439017 1.407956 -0.680128 0.028442 -0.022503 0.014129 0.038922 -0.004393 0.008748 -0.001232 -0.004179 -0.021223 -0.012640 0.001912 0.010727 1.814695 1.981105 -0.369141 0.291686 1.812905 -0.201933 1.650074 -0.000778 33 H 4.961371 2.908004 8.996401 0.108845 1.390857 0.11411163E+02 0.12262012E+03 2.053633 1.971326 -1.551098 2.131388 0.991272 4.025227 11.850261 0.446330 1.277081 -0.708181 0.016572 0.013774 0.026102 0.033848 -0.003922 0.007372 0.013874 0.002971 0.022084 -0.017673 0.000422 0.017252 2.055232 2.198339 0.310229 0.277638 1.801115 0.083508 2.166243 -0.001276 34 H 3.673591 2.142260 5.238750 0.103891 1.116722 0.83480866E+01 0.83562163E+02 1.809503 1.709162 -1.491992 2.152800 0.993313 3.993354 11.616733 0.466308 1.312233 -0.698344 -0.006374 0.002392 -0.036609 0.037236 0.001353 0.007830 0.005263 -0.008119 0.021042 -0.011047 -0.001735 0.012782 1.846964 1.538162 0.057726 -0.056364 1.456746 -0.172204 2.545982 -0.000982 35 H 1.960817 0.794915 6.144014 0.121887 1.066689 0.79705083E+01 0.77420788E+02 1.669335 1.611282 -0.762301 2.520919 0.999534 3.270519 8.823092 0.516234 1.221485 -0.724229 -0.026311 -0.019218 -0.025849 0.041590 0.015325 0.003439 0.004127 0.005585 0.029613 -0.020545 0.004978 0.015567 1.664512 1.766371 0.240496 0.326152 1.555873 0.146829 1.671293 -0.001981 36 H 1.803682 0.616242 8.455385 0.093189 1.038180 0.75940104E+01 0.74900018E+02 1.787397 1.679058 -1.390321 2.196187 0.993495 4.083658 12.140060 0.446071 1.392168 -0.681997 -0.027146 -0.017321 0.012726 0.034624 0.006368 0.000192 -0.000722 0.007350 0.011306 -0.009276 0.003786 0.005490 1.851264 1.966659 0.457845 -0.311619 1.901088 -0.346206 1.686046 -0.000789 37 H 2.177227 6.125952 3.037189 0.112797 1.091087 0.86149201E+01 0.87911356E+02 1.865236 1.804857 -1.605038 2.112000 0.990314 4.176633 12.733362 0.423299 1.417965 -0.677175 -0.025142 -0.013032 -0.023660 0.036902 0.004574 0.010699 0.005282 0.021257 0.023432 -0.015977 -0.003439 0.019415 1.892277 2.054567 0.296785 0.231726 1.769615 0.100863 1.852649 -0.000917 38 H 4.244762 6.240814 6.481480 0.117639 1.334529 0.10867279E+02 0.11492396E+03 1.982848 1.914803 -1.326818 2.245578 0.993497 3.783040 10.913181 0.457781 1.265198 -0.712523 0.011395 -0.009310 0.037630 0.040405 0.003373 0.017290 0.002904 -0.005510 0.039243 -0.018871 -0.004262 0.023133 1.972366 1.766277 -0.011900 0.162782 1.837355 -0.357417 2.313465 -0.001914 39 H 0.623315 7.826998 5.554789 0.118885 1.081696 0.80294031E+01 0.79130788E+02 1.758749 1.671381 -1.009605 2.400826 0.997103 3.550444 10.054708 0.476370 1.304665 -0.703448 0.030354 0.014530 0.025058 0.041957 0.008808 0.006740 -0.005164 0.007625 0.033022 -0.017393 0.003388 0.014005 1.798099 2.095554 0.326042 0.362822 1.715262 0.203732 1.583482 -0.001352 40 H 0.281622 8.463294 3.275558 0.107124 0.953952 0.69542632E+01 0.67378504E+02 1.721932 1.634018 -1.427798 2.198431 0.991409 3.975794 11.875507 0.439078 1.439773 -0.673469 0.028073 0.023206 -0.019103 0.041128 0.010605 -0.001302 -0.005481 0.012525 -0.004205 -0.013132 -0.000888 0.014020 1.787449 1.924619 0.413574 -0.251414 1.832445 -0.216640 1.605285 -0.000626 41 H 3.571586 15.017698 0.139271 0.111088 1.417990 0.11730338E+02 0.12694609E+03 2.075028 1.995682 -1.607096 2.104136 0.991320 4.092445 12.098355 0.444523 1.273219 -0.708584 0.020087 -0.017737 0.027417 0.038338 -0.009965 0.000391 -0.013129 0.006225 0.024893 -0.018933 0.001448 0.017484 2.067565 2.173439 -0.060417 0.418385 2.034341 -0.190184 1.994915 -0.000890 42 H 2.434543 17.969459 24.458212 0.117437 1.275686 0.10180989E+02 0.10530087E+03 1.883200 1.822061 -1.219299 2.290535 0.996676 3.609850 10.101755 0.484281 1.222832 -0.722873 0.000105 0.033144 -0.020422 0.038931 -0.010593 0.004825 -0.016666 -0.014944 0.022557 -0.017529 -0.007999 0.025528 1.863399 1.659836 0.175540 0.045255 2.227502 -0.193697 1.702858 -0.000691 43 H 0.579971 16.705982 23.694897 0.115722 1.213044 0.91231783E+01 0.92472445E+02 1.873977 1.763211 -1.070374 2.369466 0.995927 3.606589 10.229568 0.472875 1.277891 -0.709815 -0.027829 0.020496 -0.025173 0.042758 0.000570 0.009006 -0.017888 -0.004232 -0.026109 -0.023019 0.003430 0.019590 1.912538 2.000138 -0.197246 0.491490 1.568814 -0.128742 2.168660 -0.000620 44 H 0.374475 14.488970 24.514456 0.107324 1.019533 0.76752425E+01 0.75902810E+02 1.774894 1.698487 -1.312589 2.253872 0.992235 3.928639 11.694735 0.439417 1.409495 -0.679892 -0.028434 -0.023016 -0.014092 0.039202 0.004581 0.008579 0.001154 -0.004519 -0.022046 -0.012713 0.001849 0.010864 1.807384 1.972757 0.366853 0.289597 1.805856 0.200531 1.643539 -0.000303 45 H 0.167331 12.024004 4.395086 0.108133 1.407117 0.11587679E+02 0.12507613E+03 2.075048 1.990807 -1.554037 2.129818 0.991195 4.052652 11.982932 0.442420 1.282606 -0.706962 -0.016527 0.013605 -0.025904 0.033604 0.004045 0.006990 -0.013690 0.002664 0.019799 -0.017325 0.000792 0.016533 2.076887 2.222332 -0.315410 0.281883 1.818214 -0.084245 2.190114 -0.001662 46 H 1.455111 11.258260 8.152737 0.102916 1.119405 0.83719738E+01 0.83849230E+02 1.811263 1.710693 -1.490663 2.152729 0.993334 3.997770 11.627506 0.466538 1.310834 -0.698630 0.006326 0.002190 0.036536 0.037145 -0.001335 0.007863 -0.005320 -0.007928 0.021186 -0.011013 -0.001847 0.012859 1.848926 1.539613 -0.057812 -0.056336 1.458052 0.172403 2.549114 -0.001239 47 H 3.167885 9.910915 7.247473 0.121752 1.067122 0.79742933E+01 0.77465251E+02 1.669616 1.611509 -0.762790 2.520538 0.999532 3.271384 8.825308 0.516282 1.221250 -0.724278 0.026247 -0.019410 0.025676 0.041532 -0.015281 0.003464 -0.004140 0.005681 0.029558 -0.020501 0.004930 0.015571 1.664858 1.766757 -0.240596 0.326282 1.556184 -0.146922 1.671633 -0.002054 48 H 3.325020 9.732242 4.936102 0.094018 1.033013 0.75471050E+01 0.74328289E+02 1.782482 1.674735 -1.387400 2.198567 0.993532 4.071142 12.097227 0.446261 1.393616 -0.681764 0.026947 -0.017526 -0.013039 0.034689 -0.006017 0.000090 0.000647 0.007483 0.011847 -0.009089 0.003931 0.005158 1.846050 1.961154 -0.455943 -0.310496 1.895509 0.344711 1.681488 -0.000676 49 H 2.951475 15.241952 10.354298 0.111316 1.096523 0.86679936E+01 0.88584514E+02 1.870850 1.809881 -1.605734 2.110652 0.990317 4.189160 12.778998 0.422916 1.417140 -0.677307 0.025370 -0.013305 0.023153 0.036833 -0.004477 0.011240 -0.005188 0.021524 0.024021 -0.016121 -0.003867 0.019988 1.898151 2.061140 -0.298341 0.232581 1.775153 -0.101122 1.858160 -0.001761 50 H 0.883940 15.356814 6.910007 0.117389 1.325576 0.10773040E+02 0.11368352E+03 1.975495 1.907881 -1.321375 2.249699 0.993560 3.764822 10.850227 0.458091 1.267055 -0.712237 -0.011331 -0.009243 -0.038015 0.040731 -0.003172 0.017176 -0.003052 -0.005796 0.039692 -0.018865 -0.004249 0.023113 1.964975 1.759516 0.012146 0.162042 1.830518 0.355640 2.304892 -0.001999 51 H 4.505387 16.942998 7.836698 0.119441 1.077243 0.79870880E+01 0.78613023E+02 1.754716 1.667673 -1.007299 2.402977 0.997146 3.539909 10.019775 0.476580 1.305763 -0.703272 -0.030279 0.014719 -0.025441 0.042199 -0.008574 0.006770 0.005044 0.007716 0.033177 -0.017180 0.003112 0.014069 1.793855 2.090326 -0.324890 0.361875 1.711138 -0.203214 1.580102 -0.001547 52 H 4.847080 17.579294 10.115929 0.105959 0.960152 0.70094760E+01 0.68040751E+02 1.728224 1.639509 -1.430751 2.195748 0.991448 3.989778 11.924377 0.438782 1.438048 -0.673741 -0.027904 0.023540 0.018208 0.040796 -0.010400 -0.001183 0.005376 0.012583 -0.004428 -0.012953 -0.000861 0.013814 1.794253 1.932382 -0.416238 -0.252708 1.839555 0.217864 1.610821 -0.000992 53 C 1.639281 14.140739 13.021882 0.684803 20.562036 0.22378935E+03 0.45368602E+04 7.061999 5.422770 -0.251465 1.992841 0.999056 21.569026 61.043359 0.613135 0.492759 -1.002267 -0.012190 0.060072 0.041659 0.074113 0.030719 -0.024133 -0.082977 0.027431 0.217825 -0.095946 -0.027188 0.123134 8.056382 8.187427 -1.753221 0.936922 10.505138 2.206380 5.476582 -0.007604 54 C 1.928440 12.822566 12.373734 -0.052935 36.316415 0.44975385E+03 0.10645037E+05 9.611946 7.125111 -0.005977 2.008269 0.999022 27.773704 79.655308 0.611356 0.423292 -1.061720 0.021497 -0.044566 -0.017467 0.052472 0.007314 0.006190 -0.008597 0.015940 -0.015533 -0.017171 0.003275 0.013896 11.379760 9.933650 -3.504179 2.276946 16.242231 2.453026 7.963400 -0.002008 55 C 2.957228 12.005772 12.869219 -0.118776 34.603155 0.46871834E+03 0.11355063E+05 9.546848 7.450279 -0.363739 1.855768 0.998468 30.933859 93.632949 0.569330 0.444083 -1.035577 -0.024943 0.001422 -0.011274 0.027409 0.033673 -0.033622 -0.004137 0.037780 0.121674 -0.060906 -0.002559 0.063465 10.973591 10.887013 -4.722445 2.391810 15.358092 0.041417 6.675667 -0.003388 56 C 3.086602 10.718593 12.376412 0.034264 36.270968 0.42970459E+03 0.10114676E+05 9.849035 7.096273 -0.320028 1.913175 0.998484 27.518204 80.236354 0.592110 0.439463 -1.045631 -0.021031 0.007488 -0.006460 0.023240 -0.010428 -0.009510 -0.010433 -0.001133 0.007506 -0.020373 0.008866 0.011507 12.210401 14.149420 -5.479799 4.917001 14.040252 -1.524727 8.441530 -0.000800 57 C 2.290086 10.242738 11.422938 -0.107266 29.469378 0.41720980E+03 0.97866330E+04 8.477745 6.949049 -0.085601 1.955756 0.999196 29.431577 86.769720 0.601589 0.434038 -1.044783 -0.012724 0.020697 -0.002832 0.024460 0.033435 -0.042685 0.001317 -0.013748 0.051987 -0.059494 0.006094 0.053401 9.265188 10.940537 -2.459885 4.019502 8.767045 -0.626898 8.087982 -0.002111 58 C 1.214956 10.992073 10.938167 -0.082252 30.346151 0.44723638E+03 0.10633383E+05 8.595681 7.170174 -0.015298 1.982773 0.998287 29.165205 85.472554 0.597610 0.431076 -1.050654 0.013362 0.000578 0.018858 0.023119 0.005484 -0.004982 0.019323 -0.010483 -0.002389 -0.020597 -0.001450 0.022047 9.267233 9.734530 -1.618774 3.391896 9.593386 0.039096 8.473782 -0.002135 59 C 1.095852 12.310246 11.449721 -0.085163 30.092763 0.45998650E+03 0.11082016E+05 8.701569 7.405978 -0.325218 1.877283 0.997992 30.152202 90.767123 0.568567 0.447148 -1.034661 0.022331 -0.025015 0.006094 0.034081 -0.011305 -0.016601 -0.028340 0.027041 -0.019222 -0.043208 0.017133 0.026075 9.156262 8.532797 -0.837753 2.657256 11.081519 1.399595 7.854469 -0.002647 60 C 4.218270 9.881744 12.920107 0.239431 30.093423 0.37709672E+03 0.86591282E+04 9.111835 6.898567 -0.535371 1.847925 0.997868 26.419017 78.064680 0.563623 0.473256 -1.018394 0.007154 -0.003629 0.006729 0.010471 0.013378 -0.043381 -0.044378 0.039982 -0.014240 -0.061139 -0.009969 0.071108 11.422678 14.034677 -6.410680 4.695790 12.305649 -3.033159 7.927707 -0.000030 61 C 2.005257 16.561949 16.342971 0.665082 21.504125 0.22275087E+03 0.45065257E+04 7.226280 5.393486 -0.213802 2.007390 0.998828 21.603987 60.901206 0.618205 0.489724 -1.004715 0.006350 0.008191 -0.072024 0.072766 -0.004256 0.015775 0.007284 -0.176331 -0.295226 -0.102609 -0.035067 0.137676 8.484483 10.225849 0.694276 -1.190892 4.383449 -0.888493 10.844151 -0.053045 62 C 1.709742 16.410623 17.856209 -0.037055 35.197516 0.41868766E+03 0.97211705E+04 9.370193 6.848342 0.129413 2.058437 0.999339 27.054397 76.520211 0.628009 0.420061 -1.065159 -0.009843 -0.013842 0.043794 0.046972 -0.023763 0.025352 0.012747 0.000480 -0.031430 -0.042192 0.010271 0.031921 11.390453 10.565681 3.692905 -3.172180 7.667121 -3.131143 15.938556 -0.002869 63 C 0.756751 15.752448 18.373120 -0.121575 34.195700 0.41206315E+03 0.97031314E+04 9.489525 7.009269 -0.395584 1.851703 0.998498 30.410818 91.890886 0.581762 0.447109 -1.029883 0.023325 -0.002334 0.025619 0.034725 -0.054618 0.026212 0.027598 -0.055186 -0.072636 -0.075700 0.001312 0.074388 11.388372 10.927306 4.062529 -3.764685 8.298559 -4.313795 14.939252 -0.006565 64 C 0.538642 15.615708 19.747087 0.021158 40.238292 0.45322826E+03 0.10776931E+05 10.418864 7.228381 -0.286664 1.917241 0.998783 27.702747 80.339575 0.595843 0.432311 -1.053296 0.017387 0.006579 -0.024998 0.031153 0.001624 -0.005565 0.000327 0.006802 0.004328 -0.005236 -0.002509 0.007745 13.143195 14.130409 6.385882 -4.163615 10.680381 -5.092103 14.618797 -0.000803 65 C 1.500009 16.215541 20.604142 -0.110271 32.273479 0.47657358E+03 0.11533835E+05 9.032145 7.458308 -0.211827 1.907039 0.998246 30.239261 89.957514 0.578203 0.437705 -1.044700 0.027432 0.005142 -0.021354 0.035142 -0.043664 0.009173 0.020475 -0.038410 0.000490 -0.054477 0.003724 0.050753 9.754397 10.698319 3.645642 -0.570832 7.748289 -1.931909 10.816582 -0.005392 66 C 2.530229 16.990401 20.073839 -0.080389 28.097831 0.40680314E+03 0.94255203E+04 8.050632 6.760763 0.157034 2.039356 0.999520 28.421967 81.655874 0.627403 0.421346 -1.058921 -0.010550 -0.023459 -0.000806 0.025735 0.002576 0.008988 0.011663 -0.013020 0.022287 -0.014383 -0.005141 0.019523 8.569595 8.353490 2.550333 -0.440922 7.024132 -1.889576 10.331164 -0.002293 67 C 2.619639 17.085207 18.710586 -0.099965 31.552751 0.47528643E+03 0.11507190E+05 8.927951 7.476179 -0.190635 1.916417 0.998180 30.132477 89.970671 0.573663 0.440997 -1.041632 -0.020935 -0.027944 0.012547 0.037102 -0.008991 -0.004728 -0.007928 0.007751 -0.127559 -0.044053 0.013001 0.031052 9.636103 8.926123 2.734508 -0.229128 7.751981 -2.065649 12.230207 -0.005602 68 C 4.691801 14.740572 20.314886 0.243468 30.258789 0.35070934E+03 0.79221905E+04 9.078267 6.652372 -0.558764 1.843705 0.998255 25.991044 76.605369 0.573022 0.473192 -1.016665 -0.007068 -0.019636 0.011115 0.023645 -0.041438 -0.014739 -0.025895 0.005625 -0.163027 -0.069831 0.000705 0.069125 11.222988 12.569876 6.093884 -3.995075 10.345705 -4.173300 10.753383 0.001305 69 C 2.960883 13.141626 21.311212 0.233845 30.091407 0.37181406E+03 0.85053254E+04 9.076820 6.854733 -0.531801 1.853676 0.997911 26.055399 76.771609 0.565008 0.473900 -1.018340 0.017120 0.026457 -0.007386 0.032367 -0.039714 -0.019654 -0.024838 0.018976 -0.203324 -0.081272 0.006552 0.074720 11.163910 11.558797 6.514706 -3.053511 12.068031 -3.920288 9.864903 0.002574 70 C 1.704609 10.260970 25.218848 0.656450 20.569361 0.22933918E+03 0.47282937E+04 7.281590 5.664844 -0.486365 1.891654 0.998449 23.431216 69.254577 0.566175 0.524721 -0.976134 0.008114 -0.036355 0.061232 0.071672 -0.011246 -0.025845 0.061208 -0.083368 -0.152647 -0.082756 -0.014153 0.096909 8.477892 9.697462 1.333367 -0.451243 6.254274 -2.113625 9.481941 -0.001793 71 C 1.402909 10.811576 23.788638 -0.041995 35.583417 0.46595079E+03 0.11120495E+05 9.475114 7.245405 -0.006497 2.007197 0.998910 27.906211 80.230245 0.607443 0.422490 -1.062784 -0.013014 0.015801 -0.047642 0.051854 -0.013857 -0.009875 0.011297 0.014536 -0.071076 -0.028211 -0.003042 0.031253 11.236879 9.985297 3.497536 0.359752 10.034226 -3.716104 13.691115 -0.000492 72 C 2.222124 11.737762 23.231552 -0.130105 34.505919 0.48058390E+03 0.11711761E+05 9.515284 7.538124 -0.348214 1.859644 0.998219 31.044332 94.147930 0.566845 0.443393 -1.036312 -0.032374 -0.002794 -0.008950 0.033705 -0.046379 0.006391 0.034942 0.008683 -0.053689 -0.060559 -0.000074 0.060633 11.046078 9.525336 3.919178 -1.407547 10.686455 -4.469667 12.926443 -0.000970 73 C 2.033529 12.160744 21.900438 0.024776 36.903313 0.43500695E+03 0.10253431E+05 9.860949 7.090002 -0.244884 1.931837 0.998981 27.592096 80.059407 0.599660 0.433339 -1.051096 -0.016504 -0.012275 0.014358 0.025084 -0.004155 -0.017535 0.000496 -0.015341 0.015047 -0.022070 0.004922 0.017148 12.136295 12.895134 6.156060 -1.353845 11.990934 -4.474692 11.522816 -0.001016 74 C 0.989594 11.688535 21.193367 -0.112140 30.737934 0.43986826E+03 0.10455994E+05 8.722465 7.136399 -0.127283 1.937348 0.998803 29.960405 88.931532 0.593467 0.434177 -1.044647 -0.016993 -0.016394 0.022970 0.032941 -0.035984 0.004644 0.018707 -0.029016 0.046485 -0.049788 0.010829 0.038959 9.574356 11.127880 4.166769 0.561534 9.490284 -1.954610 8.104905 -0.001441 75 C 0.067454 10.747764 21.734383 -0.083230 29.785358 0.44711626E+03 0.10591126E+05 8.391905 7.095641 0.223884 2.059858 0.998953 28.814226 83.289441 0.612337 0.422274 -1.059945 0.019117 0.012419 0.003712 0.023097 -0.000055 0.008228 0.006598 -0.006633 0.038171 -0.012900 -0.004452 0.017352 9.054990 9.809867 3.199424 0.786442 8.897048 -1.508702 8.458056 -0.001636 76 C 0.297206 10.353953 23.081567 -0.092147 31.339429 0.48095812E+03 0.11672884E+05 8.869005 7.519463 -0.169862 1.926787 0.997946 30.022546 89.595838 0.572450 0.440857 -1.042269 0.019304 0.024141 -0.007561 0.031822 -0.006076 -0.027014 0.003582 -0.027724 -0.074107 -0.042507 0.012637 0.029869 9.590470 10.240731 2.715096 1.223343 8.071126 -1.426241 10.459553 -0.000996 77 C 3.489421 5.024739 0.369605 0.683302 20.560110 0.22383962E+03 0.45452299E+04 7.087908 5.440885 -0.289241 1.980708 0.999023 21.702951 61.786631 0.608210 0.495945 -0.999091 0.010722 0.059111 -0.040290 0.072335 -0.031370 -0.022507 0.083578 0.022149 0.222063 -0.095473 -0.028890 0.124363 8.089488 8.207186 1.762754 0.933302 10.564008 -2.219426 5.497271 -0.002708 78 C 3.200262 3.706566 1.017753 -0.047167 36.178005 0.44677663E+03 0.10559150E+05 9.601163 7.108120 -0.003111 2.011016 0.999013 27.672277 79.358668 0.611107 0.424082 -1.061011 -0.021354 -0.042626 0.017210 0.050687 -0.007704 0.005691 0.010007 0.018046 -0.015528 -0.018812 0.004116 0.014696 11.378788 9.922771 3.503574 2.271208 16.258171 -2.470894 7.955421 -0.000104 79 C 2.171474 2.889772 0.522268 -0.118631 34.570459 0.46787739E+03 0.11332506E+05 9.543143 7.441994 -0.363566 1.856289 0.998446 30.929942 93.690460 0.569684 0.443893 -1.035423 0.024262 0.002444 0.011516 0.026967 -0.033658 -0.034929 0.003816 0.036658 0.120744 -0.060854 -0.003352 0.064206 10.975376 10.879519 4.715752 2.389720 15.374206 -0.058996 6.672403 -0.001248 80 C 2.042100 1.602593 1.015075 0.032099 36.329908 0.43046571E+03 0.10136227E+05 9.854180 7.098594 -0.313723 1.914536 0.998521 27.548344 80.316676 0.592558 0.438973 -1.046010 0.020767 0.008129 0.007276 0.023458 0.011243 -0.008612 0.010378 -0.000949 0.005847 -0.020318 0.008840 0.011478 12.217365 14.145543 5.476636 4.910511 14.068069 1.510154 8.438484 -0.000289 81 C 2.838616 1.126738 1.968549 -0.110626 29.589830 0.41917886E+03 0.98448504E+04 8.497164 6.962356 -0.083693 1.954767 0.999225 29.532939 87.134730 0.601384 0.433655 -1.044966 0.012383 0.021555 0.002968 0.025035 -0.032874 -0.041643 -0.002588 -0.015408 0.048471 -0.058978 0.007859 0.051119 9.286303 10.964181 2.465134 4.026799 8.794407 0.623806 8.100322 -0.001835 82 C 3.913746 1.876073 2.453320 -0.084727 30.449444 0.44891042E+03 0.10683431E+05 8.612365 7.181184 -0.013714 1.981972 0.998333 29.239920 85.739797 0.597436 0.430788 -1.050803 -0.013445 0.000888 -0.018967 0.023266 -0.005418 -0.004079 -0.019793 -0.009801 -0.003733 -0.020624 -0.001685 0.022309 9.286305 9.754124 1.621200 3.398829 9.617712 -0.044438 8.487078 -0.001524 83 C 4.032850 3.194246 1.941766 -0.085135 30.071946 0.45931110E+03 0.11060291E+05 8.696397 7.399008 -0.319746 1.879543 0.997986 30.109056 90.577748 0.569082 0.446963 -1.034898 -0.021540 -0.024075 -0.006394 0.032931 0.011829 -0.017678 0.027611 0.024813 -0.021206 -0.042975 0.016902 0.026073 9.153282 8.520449 0.830267 2.651703 11.090434 -1.415186 7.848964 -0.001463 84 C 0.910432 0.765744 0.471380 0.239756 30.103889 0.37728334E+03 0.86647235E+04 9.115769 6.902263 -0.535011 1.847965 0.997897 26.418041 78.074719 0.563213 0.473529 -1.018220 -0.007786 -0.003254 -0.006226 0.010487 -0.014338 -0.043849 0.043891 0.039206 -0.013067 -0.060299 -0.011400 0.071698 11.429103 14.039122 6.420097 4.690490 12.327480 3.033166 7.920707 0.001328 85 C 3.086049 7.445949 23.831490 0.689558 20.949714 0.21603326E+03 0.43484889E+04 7.163924 5.351750 -0.284122 1.989661 0.998602 21.439180 60.793377 0.612049 0.497167 -0.998355 -0.005807 0.009709 0.071808 0.072694 0.004478 0.019073 -0.005531 -0.181462 -0.279390 -0.099871 -0.037647 0.137519 8.411244 10.130236 -0.687258 -1.180288 4.361359 0.880499 10.742137 0.000608 86 C 3.381564 7.294623 22.318252 -0.028101 34.849262 0.41286587E+03 0.95500679E+04 9.316906 6.802518 0.138905 2.065780 0.999300 26.804081 75.607072 0.630009 0.420302 -1.065277 0.006123 -0.013849 -0.042846 0.045443 0.025650 0.023800 -0.012273 0.006343 -0.056563 -0.043260 0.005879 0.037381 11.339614 10.528911 -3.678409 -3.178079 7.617795 3.115655 15.872136 -0.000855 87 C 4.334555 6.636448 21.801341 -0.119877 34.069679 0.40993167E+03 0.96403806E+04 9.457023 6.981552 -0.383060 1.857009 0.998454 30.341010 91.618664 0.584117 0.445886 -1.030594 -0.020093 0.000234 -0.024194 0.031450 0.055638 0.025185 -0.025027 -0.050137 -0.068031 -0.073569 0.000577 0.072993 11.353358 10.892091 -4.044766 -3.735056 8.258293 4.285360 14.909689 -0.001277 88 C 4.552664 6.499708 20.427374 0.022162 40.346530 0.45414532E+03 0.10805111E+05 10.435794 7.237653 -0.287803 1.916076 0.998812 27.747221 80.514567 0.595168 0.432546 -1.053064 -0.014605 0.006858 0.024587 0.029409 -0.006098 -0.006075 0.001051 0.009984 0.004733 -0.008995 -0.001929 0.010923 13.167677 14.147092 -6.387938 -4.163518 10.685029 5.096557 14.670909 -0.001869 89 C 3.591297 7.099541 19.570319 -0.114177 32.499119 0.48029825E+03 0.11645143E+05 9.058558 7.474675 -0.198048 1.908708 0.998333 30.407742 90.503462 0.579118 0.436219 -1.045721 -0.026850 0.006789 0.022131 0.035451 0.040365 0.009039 -0.019376 -0.034262 0.012701 -0.052018 0.006933 0.045085 9.787296 10.738197 -3.661366 -0.570968 7.770154 1.936043 10.853537 -0.001021 90 C 2.561077 7.874401 20.100622 -0.086930 28.349714 0.41113313E+03 0.95516500E+04 8.093893 6.792429 0.155965 2.035906 0.999553 28.608227 82.317932 0.626486 0.420823 -1.059188 0.011044 -0.023223 0.000584 0.025721 -0.004175 0.008990 -0.012083 -0.010205 0.023820 -0.013059 -0.007242 0.020301 8.619441 8.402876 -2.567263 -0.442733 7.060982 1.899022 10.394467 -0.002777 91 C 2.471667 7.969207 21.463875 -0.089288 31.233364 0.46894284E+03 0.11311874E+05 8.869230 7.426565 -0.179017 1.923861 0.998141 29.858311 88.894182 0.575710 0.441049 -1.041938 0.018404 -0.029110 -0.008198 0.035402 0.013244 -0.007381 0.007457 0.005801 -0.114332 -0.040495 0.007864 0.032630 9.576536 8.853114 -2.704039 -0.228822 7.686327 2.043019 12.190167 0.000166 92 C 0.399505 5.624572 19.859575 0.246894 30.611858 0.35551658E+03 0.80498494E+04 9.097293 6.664498 -0.520267 1.853100 0.998406 26.156184 76.923829 0.577393 0.468496 -1.020255 -0.000225 -0.010156 -0.005598 0.011599 0.048935 -0.007295 0.019259 0.002733 -0.139913 -0.058135 -0.014718 0.072853 11.249763 12.599724 -6.108969 -4.010077 10.366127 4.187408 10.783437 0.002089 93 C 2.130423 4.025626 18.863249 0.227705 30.605517 0.37929253E+03 0.87092014E+04 9.119212 6.881486 -0.492477 1.862155 0.998016 26.314687 77.376948 0.569745 0.468189 -1.022663 -0.006843 0.019526 0.000292 0.020693 0.043847 -0.014782 0.019661 0.018938 -0.184697 -0.072003 -0.003643 0.075646 11.221752 11.618975 -6.554398 -3.076185 12.133851 3.949416 9.912430 0.001674 94 C 3.386697 1.144970 14.955613 0.649760 20.968948 0.23443893E+03 0.48497853E+04 7.315100 5.683662 -0.408874 1.914949 0.998694 23.437695 68.911641 0.573001 0.516723 -0.981970 -0.008063 -0.030964 -0.068452 0.075560 0.008088 -0.024430 -0.057930 -0.076583 -0.153002 -0.080845 -0.009909 0.090753 8.521519 9.762321 -1.355425 -0.464643 6.270607 2.133113 9.531630 -0.025977 95 C 3.688397 1.695576 16.385823 -0.053881 36.095399 0.47397856E+03 0.11362007E+05 9.555726 7.302516 -0.003159 2.003045 0.999037 28.204967 81.303125 0.605609 0.421908 -1.063010 0.016940 0.022574 0.047974 0.055660 0.012574 -0.008901 -0.010051 0.017970 -0.056879 -0.023538 -0.004759 0.028297 11.335931 10.077077 -3.538940 0.355649 10.120207 3.742461 13.810510 -0.003089 96 C 2.869182 2.621762 16.942909 -0.129981 34.495048 0.48014467E+03 0.11699761E+05 9.516946 7.537904 -0.354923 1.857861 0.998190 31.036960 94.156599 0.566423 0.443772 -1.035968 0.035392 0.000590 0.008209 0.036336 0.044573 0.004792 -0.036031 0.011944 -0.060827 -0.060083 -0.000690 0.060774 11.050673 9.538931 -3.929833 -1.417577 10.694483 4.467499 12.918604 -0.003159 97 C 3.057777 3.044744 18.274023 0.035692 36.718787 0.43185138E+03 0.10165233E+05 9.850148 7.081447 -0.264217 1.927756 0.998924 27.489931 79.829074 0.597561 0.435453 -1.049334 0.015060 -0.008051 -0.013243 0.021610 0.003951 -0.018008 -0.000927 -0.015709 0.016905 -0.022576 0.004654 0.017922 12.125759 12.880809 -6.154923 -1.364771 11.987526 4.476485 11.508943 -0.002212 98 C 4.101712 2.572535 18.981094 -0.108272 30.582068 0.43719201E+03 0.10376163E+05 8.698928 7.119330 -0.133556 1.937808 0.998710 29.821003 88.438326 0.593614 0.434748 -1.044341 0.018014 -0.015361 -0.021970 0.032297 0.035575 0.002669 -0.019745 -0.030836 0.042469 -0.048695 0.007848 0.040846 9.547766 11.094862 -4.154892 0.556139 9.466583 1.949721 8.081851 -0.003631 99 C 5.023852 1.631764 18.440078 -0.079654 29.697268 0.44551477E+03 0.10544966E+05 8.381803 7.087874 0.217465 2.059053 0.998896 28.754842 83.117245 0.611958 0.422864 -1.059450 -0.018741 0.013791 -0.003563 0.023540 0.000974 0.008199 -0.008070 -0.007537 0.041684 -0.014340 -0.004581 0.018920 9.042857 9.792674 -3.190501 0.787110 8.883554 1.506274 8.452342 -0.003423 100 C 4.794100 1.237953 17.092894 -0.100347 31.637063 0.48624501E+03 0.11837018E+05 8.920037 7.555427 -0.169457 1.922963 0.998086 30.283164 90.598694 0.571511 0.440245 -1.042321 -0.018030 0.029635 0.008062 0.035614 0.001833 -0.028124 -0.005808 -0.026303 -0.072681 -0.043265 0.015525 0.027740 9.649177 10.310201 -2.747118 1.220924 8.125077 1.431682 10.512251 -0.003424 101 C 3.470723 4.091261 13.761092 0.679492 20.586906 0.22413458E+03 0.45456140E+04 7.066311 5.425909 -0.243000 1.995349 0.999074 21.596101 61.131941 0.613133 0.492569 -1.002363 0.013702 -0.057124 -0.043422 0.073050 0.031037 -0.024757 -0.082027 0.024925 0.221002 -0.094667 -0.028881 0.123548 8.061416 8.191507 -1.752581 0.937775 10.511177 2.210111 5.481565 -0.000982 102 C 3.181564 5.409434 14.409240 -0.050056 36.226626 0.44836104E+03 0.10604140E+05 9.599947 7.116415 -0.006531 2.008672 0.999040 27.724421 79.491476 0.611410 0.423571 -1.061515 -0.020444 0.043898 0.016012 0.051004 0.007006 0.005265 -0.009020 0.017794 -0.014226 -0.017361 0.003377 0.013984 11.365315 9.921229 -3.497966 2.273669 16.218950 2.453855 7.955765 -0.000830 103 C 2.152776 6.226228 13.913755 -0.118213 34.569536 0.46824881E+03 0.11341167E+05 9.542162 7.447260 -0.363496 1.856239 0.998467 30.909851 93.558523 0.569347 0.444168 -1.035499 0.024783 -0.001667 0.011043 0.027183 0.033758 -0.034823 -0.003562 0.038831 0.121528 -0.061505 -0.002945 0.064450 10.966470 10.879273 -4.714547 2.389913 15.346794 0.046613 6.673344 -0.000941 104 C 2.023402 7.513407 14.406562 0.032356 36.307346 0.43025684E+03 0.10130135E+05 9.851298 7.097807 -0.314848 1.914385 0.998512 27.537676 80.282350 0.592471 0.439088 -1.045935 0.020858 -0.007951 0.006973 0.023385 -0.010969 -0.009070 -0.010259 -0.000621 0.005961 -0.020333 0.009268 0.011066 12.212731 14.151408 -5.477622 4.917837 14.043336 -1.520902 8.443448 -0.000436 105 C 2.819918 7.989262 15.360036 -0.109046 29.535974 0.41820660E+03 0.98167269E+04 8.488636 6.955070 -0.085094 1.954949 0.999212 29.496513 87.015731 0.601571 0.433754 -1.044863 0.012532 -0.021209 0.002795 0.024793 0.033086 -0.042062 0.002180 -0.014469 0.049424 -0.059132 0.007158 0.051974 9.279105 10.957275 -2.467112 4.025883 8.783616 -0.627878 8.096425 -0.001469 106 C 3.895048 7.239927 15.844807 -0.084019 30.419987 0.44845072E+03 0.10670419E+05 8.609186 7.178911 -0.015735 1.981779 0.998299 29.224277 85.702967 0.597318 0.430957 -1.050635 -0.013112 -0.000708 -0.019220 0.023277 0.005249 -0.004372 0.019807 -0.009551 -0.002837 -0.020672 -0.001579 0.022251 9.283679 9.753835 -1.624913 3.400257 9.610606 0.037415 8.486595 -0.001492 107 C 4.014152 5.921754 15.333253 -0.085937 30.114869 0.46031346E+03 0.11091599E+05 8.704001 7.406673 -0.322068 1.877971 0.998019 30.166860 90.811170 0.568777 0.446914 -1.034821 -0.021042 0.025177 -0.006980 0.033546 -0.011735 -0.016982 -0.027516 0.026454 -0.019621 -0.042729 0.016793 0.025937 9.159869 8.533984 -0.838915 2.657445 11.089168 1.402584 7.856457 -0.001213 108 C 0.891734 8.350256 13.862867 0.240825 30.064822 0.37668016E+03 0.86472256E+04 9.107020 6.895568 -0.533999 1.848607 0.997886 26.398529 77.995142 0.563642 0.473368 -1.018328 -0.007870 0.003301 -0.006103 0.010492 0.014032 -0.043765 -0.044102 0.039634 -0.013850 -0.060711 -0.010896 0.071607 11.416361 14.026723 -6.406723 4.692505 12.299273 -3.030458 7.923088 0.000553 109 C 3.104747 1.670051 10.440003 0.683276 21.041432 0.21705574E+03 0.43678407E+04 7.157706 5.346507 -0.248733 1.999735 0.998771 21.380201 60.328824 0.616326 0.493856 -1.001487 -0.006552 -0.007111 0.071560 0.072211 -0.005212 0.018634 0.006799 -0.179160 -0.277629 -0.099080 -0.037096 0.136175 8.402399 10.130141 0.685416 -1.172164 4.349612 -0.875433 10.727443 -0.001817 110 C 3.400262 1.821377 8.926765 -0.029161 34.873836 0.41382827E+03 0.95779801E+04 9.318312 6.811066 0.133444 2.063110 0.999310 26.844968 75.746744 0.629522 0.420379 -1.065220 0.005395 0.014997 -0.043152 0.046002 -0.025318 0.023539 0.012671 0.006680 -0.053302 -0.042847 0.006367 0.036480 11.331594 10.518439 3.671539 -3.171515 7.618043 -3.109918 15.858301 -0.001640 111 C 4.353253 2.479552 8.409854 -0.120887 34.109753 0.41090385E+03 0.96660331E+04 9.462109 6.991088 -0.379905 1.857614 0.998482 30.339315 91.535967 0.583737 0.446047 -1.030814 -0.020715 0.001068 -0.024537 0.032130 -0.054790 0.025417 0.025476 -0.050299 -0.067630 -0.073470 0.001207 0.072263 11.354108 10.893258 4.043187 -3.744741 8.263847 -4.290884 14.905219 -0.001706 112 C 4.571362 2.616292 7.035887 0.022900 40.233160 0.45311754E+03 0.10773013E+05 10.414016 7.227853 -0.275573 1.920464 0.998848 27.702030 80.317423 0.595855 0.432353 -1.053331 -0.014945 -0.005783 0.024474 0.029253 0.005906 -0.006139 -0.000932 0.009430 0.005252 -0.008833 -0.001866 0.010699 13.132662 14.115103 6.372021 -4.152338 10.662653 -5.080848 14.620229 -0.002006 113 C 3.609995 2.016459 6.178832 -0.113808 32.437694 0.47934365E+03 0.11614142E+05 9.042414 7.464249 -0.192849 1.910655 0.998367 30.364178 90.290472 0.579975 0.435870 -1.046118 -0.027235 -0.005948 0.021902 0.035452 -0.039792 0.008704 0.019091 -0.034541 0.012161 -0.051245 0.006527 0.044718 9.766616 10.711448 3.650886 -0.572410 7.755174 -1.934124 10.833227 -0.001305 114 C 2.579775 1.241599 6.709135 -0.086820 28.336096 0.41099942E+03 0.95465837E+04 8.088218 6.789703 0.160113 2.037002 0.999573 28.599097 82.249902 0.626914 0.420622 -1.059446 0.010583 0.024034 0.000437 0.026264 0.004275 0.009325 0.012590 -0.010406 0.024886 -0.013508 -0.007584 0.021092 8.611481 8.392024 2.562656 -0.446481 7.055087 -1.901193 10.387333 -0.003428 115 C 2.490365 1.146793 8.072388 -0.092323 31.336049 0.47100088E+03 0.11373579E+05 8.882191 7.438397 -0.176403 1.923306 0.998189 29.943395 89.184938 0.575788 0.440523 -1.042284 0.017826 0.030420 -0.008772 0.036333 -0.011710 -0.007405 -0.007319 0.006439 -0.113975 -0.040276 0.009103 0.031173 9.588054 8.866689 2.710411 -0.233416 7.700762 -2.050406 12.196711 -0.000586 116 C 0.418203 3.491428 6.468088 0.247060 30.482017 0.35397751E+03 0.80057389E+04 9.075785 6.652772 -0.526551 1.853050 0.998304 26.065439 76.594730 0.577590 0.468879 -1.020120 -0.001345 0.010387 -0.005451 0.011808 -0.049907 -0.006276 -0.017712 0.002952 -0.135807 -0.055932 -0.017162 0.073094 11.215739 12.559821 6.085636 -3.989706 10.335107 -4.167837 10.752290 0.001951 117 C 2.149121 5.090374 5.471762 0.232872 30.396725 0.37648575E+03 0.86289847E+04 9.086918 6.863136 -0.498678 1.862564 0.997945 26.181759 76.923673 0.569596 0.469168 -1.022097 -0.007756 -0.018413 -0.000247 0.019981 -0.046809 -0.012481 -0.017441 0.018339 -0.180485 -0.069074 -0.008721 0.077795 11.173085 11.566834 6.517277 -3.055608 12.074828 -3.923950 9.877593 0.001781 118 C 3.405395 7.971030 1.564126 0.654319 20.594345 0.22963608E+03 0.47361945E+04 7.287578 5.669000 -0.488286 1.890660 0.998438 23.465037 69.379453 0.565865 0.524812 -0.976041 -0.007654 0.036384 -0.061009 0.071446 -0.011234 -0.025566 0.059894 -0.082701 -0.157277 -0.082913 -0.013155 0.096068 8.485487 9.704291 1.335596 -0.451623 6.258453 -2.114502 9.493719 -0.004011 119 C 3.707095 7.420424 2.994336 -0.040873 35.556125 0.46549090E+03 0.11106419E+05 9.469255 7.241438 -0.004122 2.008082 0.998920 27.890180 80.164521 0.607678 0.422444 -1.062847 0.013133 -0.016041 0.047220 0.051571 -0.013699 -0.010039 0.011311 0.015393 -0.071311 -0.028361 -0.003027 0.031388 11.228860 9.978569 3.491761 0.365065 10.018514 -3.708305 13.689498 -0.000800 120 C 2.887880 6.494238 3.551422 -0.131014 34.486006 0.48029788E+03 0.11700785E+05 9.504783 7.531720 -0.341200 1.862144 0.998212 31.014345 93.981486 0.567666 0.442903 -1.036799 0.031986 0.002587 0.008251 0.033135 -0.045246 0.006219 0.034045 0.008493 -0.054018 -0.059066 -0.000293 0.059359 11.032044 9.512761 3.910781 -1.404200 10.666007 -4.460977 12.917362 -0.002168 121 C 3.076475 6.071256 4.882536 0.030634 36.766025 0.43292842E+03 0.10193376E+05 9.843130 7.079934 -0.243648 1.933300 0.998990 27.522847 79.844572 0.599143 0.434184 -1.050466 0.014673 0.009915 -0.012967 0.021949 -0.001866 -0.017861 -0.000393 -0.015657 0.014990 -0.022214 0.005402 0.016812 12.109841 12.865216 6.137262 -1.349427 11.959840 -4.462688 11.504468 -0.001604 122 C 4.120410 6.543465 5.589607 -0.114063 30.777569 0.44064892E+03 0.10476900E+05 8.723148 7.138615 -0.119807 1.939253 0.998834 29.971264 88.910083 0.594018 0.433677 -1.045177 0.016913 0.016393 -0.022722 0.032728 -0.034441 0.003921 0.017810 -0.028557 0.047801 -0.048045 0.010537 0.037507 9.573511 11.128921 4.167350 0.560763 9.487808 -1.951862 8.103805 -0.003185 123 C 5.042550 7.484236 5.048591 -0.083619 29.817582 0.44772252E+03 0.10608897E+05 8.396488 7.099818 0.224570 2.059519 0.998975 28.838826 83.369234 0.612249 0.422199 -1.060010 -0.018975 -0.012866 -0.003897 0.023254 0.000208 0.008385 0.006594 -0.006074 0.038778 -0.012738 -0.004887 0.017625 9.058783 9.813609 3.198524 0.788995 8.895699 -1.507446 8.467041 -0.002384 124 C 4.812798 7.878047 3.701407 -0.092707 31.364777 0.48138522E+03 0.11685462E+05 8.871586 7.521048 -0.168612 1.926931 0.997957 30.039234 89.644585 0.572608 0.440651 -1.042424 -0.018938 -0.024769 0.007200 0.032000 -0.005806 -0.027071 0.003394 -0.026808 -0.071582 -0.041964 0.012980 0.028984 9.593084 10.242523 2.714277 1.226704 8.067519 -1.424009 10.469209 -0.001791 125 C 1.620583 13.207261 26.413369 0.683961 20.555321 0.22380403E+03 0.45426115E+04 7.080581 5.436300 -0.280703 1.983574 0.999044 21.667913 61.598011 0.609394 0.495188 -0.999850 -0.011469 -0.058998 0.040776 0.072629 -0.031169 -0.022765 0.083461 0.021820 0.222491 -0.095165 -0.029278 0.124443 8.080080 8.197361 1.758123 0.934169 10.551592 -2.216424 5.491287 -0.001816 126 C 1.909742 14.525434 25.765221 -0.047670 36.188550 0.44717018E+03 0.10570324E+05 9.600522 7.110212 -0.003615 2.010651 0.999012 27.684659 79.390072 0.611177 0.423959 -1.061134 0.021148 0.043079 -0.017109 0.050949 -0.007486 0.005637 0.009960 0.017731 -0.015047 -0.018572 0.004210 0.014363 11.375508 9.919305 3.503440 2.268850 16.256128 -2.465779 7.951090 0.000162 127 C 2.938530 15.342228 26.260706 -0.118092 34.560072 0.46781969E+03 0.11329248E+05 9.540233 7.442183 -0.362079 1.856844 0.998457 30.910325 93.582580 0.569679 0.443970 -1.035516 -0.024532 -0.002180 -0.011112 0.027019 -0.033708 -0.034785 0.003862 0.037364 0.122253 -0.061217 -0.003228 0.064445 10.970360 10.874460 4.715987 2.386585 15.368473 -0.053966 6.668146 -0.001105 128 C 3.067904 16.629407 25.767899 0.032506 36.318976 0.43029513E+03 0.10131757E+05 9.854574 7.098883 -0.315763 1.914040 0.998511 27.543840 80.315995 0.592302 0.439182 -1.045828 -0.020957 -0.007831 -0.006884 0.023407 0.010937 -0.008869 0.010436 -0.000997 0.005943 -0.020294 0.008926 0.011368 12.218634 14.150419 5.480760 4.912270 14.067749 1.515117 8.437732 -0.000145 129 C 2.271388 17.105262 24.814425 -0.110576 29.595655 0.41921952E+03 0.98470993E+04 8.500442 6.963844 -0.087692 1.953499 0.999216 29.542928 87.200445 0.601107 0.433798 -1.044768 -0.012762 -0.021163 -0.002235 0.024814 -0.033053 -0.041696 -0.002206 -0.015340 0.047592 -0.058913 0.007538 0.051376 9.291044 10.972278 2.471267 4.029155 8.801188 0.627312 8.099667 -0.000969 130 C 1.196258 16.355927 24.329654 -0.085160 30.479721 0.44940173E+03 0.10699555E+05 8.620678 7.186681 -0.016778 1.980791 0.998312 29.270270 85.886054 0.596928 0.430976 -1.050540 0.012964 -0.000614 0.019656 0.023554 -0.005423 -0.003889 -0.019982 -0.009950 -0.004584 -0.020739 -0.001784 0.022524 9.295876 9.767263 1.625431 3.404516 9.629098 -0.041089 8.491268 -0.000845 131 C 1.077154 15.037754 24.841208 -0.085087 30.087226 0.45967210E+03 0.11071947E+05 8.700377 7.402745 -0.322366 1.878547 0.997980 30.129391 90.672143 0.568803 0.447063 -1.034766 0.021477 0.024299 0.006763 0.033128 0.011757 -0.017330 0.027773 0.024958 -0.022279 -0.043021 0.017167 0.025855 9.156820 8.523706 0.832632 2.651718 11.099109 -1.412082 7.847643 -0.000641 132 C 4.199572 17.466256 26.311594 0.239712 30.109478 0.37735487E+03 0.86665518E+04 9.115803 6.901918 -0.534867 1.848000 0.997888 26.420839 78.077196 0.563364 0.473392 -1.018320 0.007503 0.003383 0.006467 0.010467 -0.014110 -0.043622 0.043856 0.039402 -0.013733 -0.060351 -0.011025 0.071376 11.429652 14.039983 6.420396 4.691237 12.327842 3.034006 7.921131 0.001443 133 C 2.023955 10.786051 2.951484 0.688752 20.941188 0.21598712E+03 0.43460617E+04 7.160561 5.350476 -0.288078 1.988505 0.998586 21.401739 60.619026 0.612421 0.497036 -0.998712 0.006072 -0.010615 -0.072302 0.073329 0.004708 0.019281 -0.005204 -0.181078 -0.277775 -0.099516 -0.037538 0.137054 8.405572 10.124441 -0.686869 -1.176324 4.357614 0.879860 10.734661 -0.001990 134 C 1.728440 10.937377 4.464722 -0.027970 34.807673 0.41260345E+03 0.95419265E+04 9.307784 6.799886 0.140067 2.066267 0.999300 26.792801 75.552709 0.630233 0.420244 -1.065376 -0.006158 0.013363 0.042957 0.045407 0.025428 0.023490 -0.012184 0.006386 -0.056448 -0.042853 0.005765 0.037088 11.323683 10.512563 -3.671092 -3.171962 7.609728 3.110208 15.848760 -0.000180 135 C 0.775449 11.595552 4.981633 -0.120578 34.074874 0.41022377E+03 0.96472624E+04 9.455886 6.983755 -0.380245 1.857685 0.998473 30.335432 91.549007 0.584163 0.445850 -1.030797 0.020022 -0.000145 0.024410 0.031571 0.055037 0.025336 -0.025268 -0.051282 -0.068264 -0.073567 0.000781 0.072786 11.348761 10.885728 -4.040667 -3.735769 8.256271 4.284937 14.904284 -0.002807 136 C 0.557340 11.732292 6.355600 0.021527 40.265571 0.45350043E+03 0.10784225E+05 10.418399 7.230112 -0.277299 1.919745 0.998837 27.715731 80.360907 0.595870 0.432259 -1.053405 0.014662 -0.006846 -0.024625 0.029466 -0.006521 -0.006212 0.001008 0.009234 0.004980 -0.009259 -0.001790 0.011049 13.139453 14.113115 -6.369062 -4.151983 10.662255 5.084170 14.642988 -0.001282 137 C 1.518707 11.132459 7.212655 -0.115004 32.466495 0.47980485E+03 0.11628047E+05 9.046640 7.466910 -0.189735 1.911181 0.998395 30.386228 90.364999 0.579983 0.435761 -1.046189 0.026571 -0.006944 -0.022100 0.035251 0.040027 0.008958 -0.019059 -0.034531 0.013556 -0.051721 0.007078 0.044643 9.772055 10.716440 -3.651667 -0.570499 7.757442 1.934196 10.842283 -0.003150 138 C 2.548927 10.357599 6.682352 -0.087340 28.332463 0.41090539E+03 0.95438820E+04 8.088708 6.789729 0.160153 2.037263 0.999562 28.591177 82.225693 0.626799 0.420721 -1.059380 -0.011292 0.022740 -0.000609 0.025397 -0.004023 0.009259 -0.012210 -0.010525 0.023649 -0.013436 -0.007062 0.020498 8.612778 8.393056 -2.562386 -0.445498 7.054519 1.900387 10.390759 -0.002369 139 C 2.638337 10.262793 5.319099 -0.089120 31.210002 0.46858679E+03 0.11301010E+05 8.864962 7.424113 -0.179713 1.923892 0.998123 29.843885 88.838982 0.575769 0.441093 -1.041924 -0.018797 0.028680 0.008157 0.035248 0.013489 -0.007453 0.007481 0.005354 -0.113505 -0.040280 0.007595 0.032685 9.570538 8.847953 -2.702355 -0.230894 7.681831 2.043565 12.181831 -0.001888 140 C 4.710499 12.607428 6.923399 0.247480 30.499128 0.35419837E+03 0.80119474E+04 9.078620 6.654614 -0.525568 1.853007 0.998335 26.073326 76.622592 0.577543 0.468846 -1.020142 0.000692 0.010082 0.005501 0.011506 0.050069 -0.006409 0.017753 0.002345 -0.136088 -0.056114 -0.017179 0.073292 11.220356 12.560514 -6.085929 -3.994653 10.337290 4.173141 10.763263 -0.001739 141 C 2.979581 14.206374 7.919725 0.230100 30.458763 0.37739487E+03 0.86545204E+04 9.095901 6.869042 -0.496590 1.862594 0.997962 26.216010 77.030155 0.569681 0.468843 -1.022335 0.007302 -0.018797 0.000211 0.020167 0.045643 -0.013158 0.017892 0.017840 -0.181315 -0.069662 -0.007075 0.076737 11.184644 11.576001 -6.524662 -3.058748 12.090973 3.929798 9.886959 -0.002021 142 C 1.723307 17.087030 11.827361 0.656148 20.726696 0.23128763E+03 0.47716242E+04 7.285676 5.664583 -0.434283 1.908756 0.998615 23.320680 68.624292 0.570660 0.520253 -0.979645 0.010150 0.038797 0.062376 0.074155 0.009247 -0.025652 -0.060574 -0.081068 -0.160027 -0.084428 -0.011113 0.095541 8.484365 9.721570 -1.348157 -0.460323 6.249043 2.119227 9.482482 -0.012198 143 C 1.421607 16.536424 10.397151 -0.048684 35.787336 0.46947739E+03 0.11224297E+05 9.500414 7.266669 0.000296 2.007154 0.998966 28.024926 80.606789 0.607399 0.421781 -1.063373 -0.012885 -0.015197 -0.049892 0.053723 0.013213 -0.009294 -0.009895 0.014412 -0.066480 -0.026061 -0.003392 0.029453 11.264251 10.016669 -3.512939 0.360724 10.061399 3.715532 13.714684 -0.001753 144 C 2.240822 15.610238 9.840065 -0.132215 34.549534 0.48128033E+03 0.11732534E+05 9.518753 7.540982 -0.345384 1.859975 0.998242 31.074901 94.244210 0.567053 0.443087 -1.036530 -0.032304 0.002588 -0.009949 0.033901 0.044259 0.006322 -0.034626 0.008186 -0.061114 -0.059180 -0.000395 0.059575 11.049027 9.534851 -3.924897 -1.406402 10.690695 4.463263 12.921534 -0.003062 145 C 2.052227 15.187256 8.508951 0.032518 36.708560 0.43213047E+03 0.10171183E+05 9.840039 7.078480 -0.251528 1.931558 0.998954 27.492822 79.777085 0.598485 0.434807 -1.049957 -0.014164 0.009745 0.012880 0.021482 0.002833 -0.017540 -0.000209 -0.016687 0.015799 -0.022369 0.005629 0.016740 12.105580 12.858802 -6.136648 -1.349481 11.962032 4.461047 11.495905 -0.001871 146 C 1.008292 15.659465 7.801880 -0.109741 30.591963 0.43750721E+03 0.10382868E+05 8.692317 7.116344 -0.120954 1.941127 0.998785 29.825768 88.375557 0.594585 0.434070 -1.045015 -0.016589 0.016867 0.021327 0.031851 0.035540 0.003134 -0.019350 -0.030349 0.043944 -0.048862 0.008687 0.040176 9.537535 11.084866 -4.148280 0.561370 9.453354 1.941116 8.074386 -0.003182 147 C 0.086152 16.600236 8.342896 -0.080689 29.681948 0.44535855E+03 0.10538877E+05 8.375760 7.084880 0.222052 2.060607 0.998907 28.739319 83.025209 0.612400 0.422655 -1.059728 0.019633 -0.011310 0.002945 0.022848 0.001172 0.007790 -0.006819 -0.007841 0.038859 -0.013731 -0.003544 0.017275 9.034742 9.786946 -3.187575 0.788877 8.873680 1.500372 8.443602 -0.002452 148 C 0.315904 16.994047 9.690080 -0.093261 31.382986 0.48171088E+03 0.11697233E+05 8.879205 7.526836 -0.174789 1.924550 0.997979 30.069962 89.798465 0.571926 0.441032 -1.042031 0.020919 -0.023439 -0.009304 0.032765 0.005339 -0.026687 -0.004446 -0.026901 -0.077315 -0.042693 0.012834 0.029859 9.601427 10.257801 -2.724345 1.222944 8.082389 1.422466 10.464093 -0.002420 149 N 4.373519 8.693018 12.328203 -0.169518 30.649321 0.45392308E+03 0.10583815E+05 8.119085 6.846249 0.257384 2.096851 0.999386 27.301684 73.446226 0.678409 0.387217 -1.104575 0.146331 0.033358 0.184113 0.237535 -0.054708 -0.128483 -0.104055 -0.008248 -0.265301 -0.219263 0.097237 0.122026 9.096308 10.006510 -4.299437 2.336088 10.915153 -1.888111 6.367261 -0.005464 150 N 4.916877 10.299257 13.951251 -0.176888 31.431715 0.46158967E+03 0.10827807E+05 8.296790 6.941139 0.185770 2.070946 0.999252 27.595048 74.912818 0.667091 0.391414 -1.099559 0.075908 -0.225042 -0.071902 0.248145 0.040251 0.001835 -0.142505 0.254514 0.098498 -0.226901 0.095527 0.131373 9.336540 11.240388 -3.724364 3.823537 9.115243 -2.328346 7.653989 -0.005999 151 N 3.915654 14.018585 19.519431 -0.210276 32.755637 0.49077915E+03 0.11693687E+05 8.555565 7.193806 0.208937 2.071629 0.999392 28.021553 76.738087 0.650097 0.395424 -1.096450 -0.067545 -0.054224 0.267381 0.281061 -0.016624 0.011713 0.000875 0.009595 -0.682346 -0.227851 0.096606 0.131245 9.400677 10.659027 4.650985 -1.360045 9.889578 -2.254942 7.653426 -0.025423 152 N 2.993611 13.161681 19.990812 -0.162289 29.563963 0.43652084E+03 0.10080858E+05 7.914689 6.720586 0.327530 2.125395 0.999356 26.875977 71.996541 0.683554 0.388008 -1.103816 0.165567 0.160429 0.110080 0.255475 -0.085425 -0.110815 -0.106421 0.001609 -0.155349 -0.209325 0.097441 0.111884 8.652630 8.455056 3.260069 -2.158104 8.463373 -2.986559 9.039461 -0.025782 153 N 3.695791 13.920132 22.149519 -0.154840 30.763369 0.44740241E+03 0.10395155E+05 8.160360 6.850714 0.583224 2.216884 0.999736 26.405599 70.934103 0.670145 0.393373 -1.100117 0.072236 0.046669 -0.266834 0.280350 -0.014128 0.037907 -0.002424 -0.008607 -0.589832 -0.201475 0.086294 0.115181 9.123514 10.058862 4.648180 -1.464310 9.545481 -1.509794 7.766199 -0.021033 154 N 4.530399 14.729633 21.627252 -0.164031 31.534658 0.44313945E+03 0.10300868E+05 8.370746 6.866780 0.436650 2.169475 0.999095 26.615660 72.185137 0.660352 0.399022 -1.093077 -0.162870 -0.188748 -0.119574 0.276497 -0.106073 -0.080646 -0.106071 0.062128 -0.096375 -0.200137 0.073536 0.126602 9.478501 9.336580 3.586742 -2.856707 8.224974 -3.022424 10.873949 -0.021557 155 N 0.755183 17.809018 1.063284 -0.166333 30.556019 0.45209403E+03 0.10529377E+05 8.100120 6.830088 0.257537 2.097742 0.999379 27.251479 73.243881 0.679637 0.386950 -1.104887 -0.146012 0.034042 -0.182901 0.236498 0.055030 -0.128158 0.104487 -0.007800 -0.264521 -0.219293 0.097431 0.121862 9.076817 9.982674 4.292509 2.326679 10.901062 1.882647 6.346715 -0.010227 156 N 0.174429 1.183257 26.223210 -0.171640 31.303718 0.45930004E+03 0.10760698E+05 8.278321 6.927056 0.185758 2.072754 0.999231 27.507531 74.628474 0.667314 0.391771 -1.099311 -0.076269 -0.222745 0.072601 0.246380 -0.040396 0.002079 0.142575 0.253076 0.094848 -0.226287 0.095225 0.131062 9.315468 11.214419 3.719576 3.809478 9.104184 2.322917 7.627802 -0.007701 157 N 1.175652 4.902585 20.655030 -0.204272 32.682491 0.48933818E+03 0.11643058E+05 8.511298 7.158290 0.229144 2.079204 0.999349 28.069772 76.650085 0.655552 0.392682 -1.099088 0.066381 -0.048259 -0.240566 0.254180 0.013449 0.015130 -0.000468 0.009658 -0.695524 -0.232493 0.101875 0.130618 9.351695 10.602980 -4.625210 -1.353376 9.835895 2.241528 7.616210 -0.026493 158 N 2.097695 4.045681 20.183649 -0.164216 29.714898 0.43942459E+03 0.10158290E+05 7.907686 6.715733 0.351047 2.130522 0.999391 27.080369 72.430581 0.688392 0.384887 -1.106750 -0.150725 0.150848 -0.095567 0.233680 0.088297 -0.113819 0.111222 0.003643 -0.138415 -0.215098 0.102938 0.112160 8.644884 8.446379 -3.255255 -2.155867 8.454952 2.984403 9.033321 -0.027403 159 N 1.395515 4.804132 18.024942 -0.156871 31.089360 0.45288367E+03 0.10539662E+05 8.147591 6.838303 0.626186 2.228227 0.999736 26.691810 71.430351 0.679712 0.387205 -1.106037 -0.061674 0.043415 0.232985 0.244889 0.011921 0.040115 -0.001599 -0.009508 -0.611577 -0.209144 0.092764 0.116380 9.110193 10.044434 -4.640832 -1.462910 9.530879 1.508124 7.755266 -0.023198 160 N 0.560907 5.613633 18.547209 -0.168839 31.947103 0.44994279E+03 0.10486376E+05 8.382298 6.873210 0.450405 2.172002 0.999016 26.922736 72.828310 0.667490 0.393725 -1.098048 0.141722 -0.161059 0.102763 0.237877 0.108840 -0.085717 0.109708 0.060782 -0.091365 -0.207341 0.079058 0.128283 9.495305 9.354223 -3.595604 -2.865116 8.237895 3.030553 10.893798 -0.025700 161 N 0.736485 9.538982 14.454771 -0.170328 30.729471 0.45515765E+03 0.10621139E+05 8.137209 6.858515 0.249214 2.093963 0.999367 27.330698 73.583939 0.677278 0.387552 -1.104198 -0.146970 -0.034468 -0.183305 0.237464 -0.055284 -0.128401 -0.104692 -0.007040 -0.264038 -0.219610 0.097384 0.122226 9.119977 10.035989 -4.315830 2.345399 10.942921 -1.897181 6.381021 -0.006270 162 N 0.193127 7.932743 12.831723 -0.173251 31.271535 0.45883398E+03 0.10746246E+05 8.269213 6.921086 0.189619 2.073783 0.999241 27.505367 74.592084 0.668007 0.391493 -1.099588 -0.076695 0.223318 0.072437 0.246982 0.040413 0.002105 -0.142298 0.252957 0.096212 -0.226086 0.095197 0.130889 9.302341 11.197280 -3.705065 3.807825 9.079754 -2.315645 7.629989 -0.004367 163 N 1.194350 4.213415 7.263543 -0.203962 32.530977 0.48667910E+03 0.11563769E+05 8.489123 7.142370 0.232131 2.080788 0.999378 27.977138 76.338732 0.655807 0.393073 -1.098839 0.062380 0.047232 -0.240405 0.252817 -0.020580 0.013863 0.000780 0.008479 -0.714951 -0.238854 0.098405 0.140450 9.323156 10.570143 4.606992 -1.342521 9.805660 -2.227561 7.593667 -0.025866 164 N 2.116393 5.070319 6.792162 -0.161160 29.511944 0.43572925E+03 0.10051975E+05 7.880128 6.694415 0.347709 2.131448 0.999388 26.935279 71.976086 0.688385 0.385691 -1.106134 -0.149356 -0.146054 -0.097990 0.230740 -0.094541 -0.115335 -0.111417 -0.000037 -0.159646 -0.221092 0.099747 0.121345 8.612495 8.412796 3.238700 -2.146222 8.420257 -2.970031 9.004432 -0.026117 165 N 1.414213 4.311868 4.633455 -0.153650 30.852465 0.44876259E+03 0.10421260E+05 8.119101 6.817600 0.616569 2.227509 0.999737 26.535720 70.966029 0.679086 0.388399 -1.105044 -0.060607 -0.037627 0.231481 0.242224 -0.018087 0.040846 -0.001257 -0.008990 -0.629488 -0.215120 0.089367 0.125754 9.074262 10.004037 4.618797 -1.453794 9.492827 -1.499391 7.725923 -0.022673 166 N 0.579605 3.502367 5.155722 -0.167400 31.744327 0.44660039E+03 0.10389406E+05 8.354816 6.853925 0.454474 2.174838 0.999043 26.796407 72.427251 0.667488 0.394449 -1.097511 0.137757 0.160283 0.104620 0.235824 -0.115930 -0.084664 -0.111983 0.062247 -0.106849 -0.213202 0.075348 0.137853 9.460085 9.316705 3.577506 -2.852568 8.207572 -3.018064 10.855977 -0.024182 167 N 4.354821 0.422982 25.719690 -0.167290 30.650028 0.45369233E+03 0.10577311E+05 8.120938 6.845157 0.254673 2.096412 0.999372 27.289292 73.414000 0.678353 0.387290 -1.104500 0.145519 -0.033671 0.183618 0.236696 0.054644 -0.128046 0.104538 -0.007646 -0.267033 -0.219446 0.097491 0.121954 9.103127 10.014737 4.309866 2.336187 10.932837 1.892119 6.361806 -0.009680 168 N 4.935575 17.048743 0.559764 -0.171960 31.241731 0.45832222E+03 0.10730437E+05 8.261559 6.915386 0.191825 2.074627 0.999253 27.492185 74.524256 0.668600 0.391285 -1.099819 0.075909 0.223142 -0.072005 0.246453 -0.040308 0.001889 0.142133 0.253152 0.096805 -0.226009 0.095048 0.130961 9.293636 11.186151 3.704905 3.799505 9.080486 2.314135 7.614270 -0.008493 169 N 3.934352 13.329415 6.127944 -0.202676 32.448851 0.48528703E+03 0.11521231E+05 8.472410 7.130383 0.232740 2.081714 0.999373 27.938816 76.176794 0.656671 0.392879 -1.099090 -0.063317 0.047223 0.239433 0.252125 0.018723 0.014024 -0.001100 0.008613 -0.708587 -0.236753 0.099158 0.137594 9.303486 10.545936 -4.595222 -1.339038 9.785245 2.222124 7.579275 0.000637 170 N 3.012309 14.186319 6.599325 -0.160515 29.417658 0.43413209E+03 0.10004173E+05 7.857219 6.677260 0.355623 2.134431 0.999400 26.903981 71.811680 0.690146 0.385129 -1.106733 0.149283 -0.146976 0.096603 0.230693 0.093139 -0.114688 0.110800 0.000212 -0.152706 -0.218970 0.100138 0.118832 8.585298 8.383917 -3.224342 -2.136546 8.393765 2.957926 8.978214 0.000391 171 N 3.714489 13.427868 8.758032 -0.156180 30.986752 0.45104358E+03 0.10487663E+05 8.140260 6.832706 0.617276 2.226403 0.999739 26.612636 71.220678 0.678653 0.388149 -1.105206 0.060165 -0.039556 -0.232411 0.243310 0.016614 0.040363 0.000276 -0.009349 -0.626764 -0.214122 0.090417 0.123705 9.100319 10.031594 -4.634633 -1.460799 9.521655 1.506922 7.747710 -0.000293 172 N 4.549097 12.618367 8.235765 -0.167519 31.791960 0.44723159E+03 0.10408001E+05 8.362630 6.857948 0.450568 2.173288 0.999035 26.822917 72.517909 0.667397 0.394355 -1.097551 -0.139118 0.159645 -0.104552 0.236160 0.114157 -0.085204 0.111339 0.061278 -0.105004 -0.211845 0.076147 0.135698 9.471307 9.326701 -3.582960 -2.858052 8.217054 3.023848 10.870166 0.001040 173 O 2.621507 14.605655 13.686100 -0.698435 38.813155 0.62766963E+03 0.15652191E+05 8.944480 7.686283 0.437657 2.152887 0.997950 29.622258 78.773668 0.695872 0.352966 -1.146183 -0.055803 -0.087881 -0.010796 0.104659 0.041380 0.008694 -0.057238 0.055718 0.177692 -0.098755 0.015364 0.083391 9.524303 10.086359 2.679012 2.677767 10.127025 2.977717 8.359524 -0.006564 174 O 0.599820 14.705931 12.796905 -0.597587 37.225780 0.57911588E+03 0.14198026E+05 8.873615 7.527479 0.163866 2.109745 0.994330 27.837179 74.154827 0.680893 0.366915 -1.131582 0.048756 -0.049783 -0.055404 0.089023 -0.007208 -0.008845 -0.060934 0.040134 0.078007 -0.072713 0.008293 0.064420 9.934049 12.631155 -4.606596 -0.341432 10.895927 0.511508 6.275067 -0.012032 175 O 3.127831 16.680457 16.026932 -0.476575 36.358857 0.51514817E+03 0.12289844E+05 8.817260 7.153355 -0.074985 2.061259 0.992483 26.608918 70.376328 0.689244 0.372494 -1.125090 -0.017946 0.014238 0.063888 0.067871 -0.003974 -0.006825 0.002016 -0.067786 -0.231050 -0.077602 0.004930 0.072673 10.200206 14.589552 1.083894 -4.353270 6.207075 -0.472809 9.803992 -0.087297 176 O 0.951034 16.481728 15.630544 -0.671194 45.131163 0.69236408E+03 0.17708219E+05 9.989234 8.170102 0.160895 2.072331 0.995586 29.687372 80.160681 0.662390 0.361536 -1.138423 0.039856 0.004294 0.085107 0.094075 -0.006098 0.048794 -0.002020 -0.076892 -0.252590 -0.105927 0.024649 0.081278 11.122704 13.635601 -0.201626 4.526928 6.621131 0.352339 13.111382 -0.017360 177 O 2.841676 10.330251 25.583097 -0.606102 42.713965 0.68372540E+03 0.17545308E+05 9.848266 8.307109 -0.252072 1.957388 0.993589 29.244564 80.780643 0.630634 0.378486 -1.118220 -0.023590 -0.021961 -0.069741 0.076829 -0.020959 -0.018072 0.049865 -0.038992 -0.159652 -0.074902 -0.001904 0.076806 10.922156 15.600866 0.507485 2.963323 7.580558 0.020974 9.585043 0.001795 178 O 0.715508 9.724949 25.792004 -0.748397 60.009247 0.93067751E+03 0.25796046E+05 12.417750 9.671727 -0.423906 1.853003 0.995503 32.764347 94.055788 0.586289 0.376912 -1.119397 0.019614 0.023647 -0.066884 0.073603 0.024628 -0.033366 0.012744 0.031046 -0.068748 -0.051021 0.001746 0.049275 15.617470 18.428065 4.749530 -7.405976 13.356885 -3.840333 15.067460 0.003409 179 O 2.469799 5.489655 26.488361 -0.710305 40.557396 0.66343519E+03 0.16798868E+05 9.264483 7.949626 0.343645 2.114591 0.997843 30.227190 81.377957 0.677171 0.357212 -1.141129 0.063640 -0.085642 0.009277 0.107101 -0.042931 0.001571 0.057216 0.043755 0.185753 -0.095525 0.007396 0.088129 9.874391 10.440538 -2.779090 2.779554 10.538664 -3.118891 8.643972 0.004942 180 O 4.528882 5.589931 0.594582 -0.616877 38.461735 0.60341192E+03 0.14959938E+05 9.096379 7.707182 0.134517 2.090924 0.994686 28.368569 76.217825 0.669240 0.369155 -1.128843 -0.048945 -0.047162 0.061311 0.091536 0.006970 -0.006958 0.060443 0.036429 0.066537 -0.070460 0.008256 0.062204 10.197170 12.982172 4.741810 -0.354795 11.194161 -0.537376 6.415178 0.005128 181 O 1.963475 7.564457 24.147529 -0.581914 39.638694 0.57220111E+03 0.14043350E+05 9.403902 7.592341 -0.107476 2.026285 0.993039 27.904826 75.367551 0.660618 0.377776 -1.118806 0.023843 0.020760 -0.066260 0.073416 0.000079 -0.005484 -0.000054 -0.077174 -0.226406 -0.075869 -0.000452 0.076321 10.929226 15.661018 -1.177033 -4.715965 6.592233 0.523684 10.534425 0.003882 182 O 4.140272 7.365728 24.543917 -0.711496 47.701814 0.74076102E+03 0.19288654E+05 10.392655 8.474349 0.136377 2.049385 0.996144 30.620809 83.706632 0.647018 0.363551 -1.135671 -0.051195 0.012089 -0.089150 0.103512 0.011918 0.043789 0.001760 -0.067575 -0.257925 -0.103097 0.023687 0.079410 11.598788 14.303947 0.211092 4.721203 6.858116 -0.361291 13.634301 0.005138 183 O 2.249630 1.214251 14.591364 -0.555581 40.850483 0.64585958E+03 0.16330105E+05 9.553127 8.067360 -0.256024 1.969394 0.993165 28.453334 77.873370 0.641061 0.377882 -1.119291 0.025016 -0.010167 0.062985 0.068530 0.016339 -0.015525 -0.046283 -0.026390 -0.165719 -0.074710 0.006916 0.067794 10.578500 15.089235 -0.484455 2.875177 7.345223 -0.019360 9.301042 -0.034483 184 O 4.375798 0.608949 14.382457 -0.700135 56.641831 0.86822296E+03 0.23638665E+05 11.947942 9.336469 -0.414779 1.872071 0.994342 31.688112 90.007717 0.597515 0.376500 -1.120271 -0.015184 0.027684 0.059453 0.067317 -0.026502 -0.034431 -0.008769 0.027819 -0.079825 -0.051530 -0.000650 0.052180 14.977966 17.610286 -4.539520 -7.075339 12.831170 3.692651 14.492442 -0.022872 185 O 2.488497 3.626345 13.096874 -0.695505 38.755081 0.62640929E+03 0.15615308E+05 8.946656 7.687565 0.431012 2.152763 0.997797 29.554738 78.619761 0.694485 0.353794 -1.145336 0.058305 0.085009 0.002811 0.103121 0.042199 0.008881 -0.053424 0.052833 0.179391 -0.096641 0.015323 0.081317 9.527281 10.090358 2.680181 2.683150 10.126385 2.983681 8.365100 -0.000960 186 O 4.510184 3.526069 13.986069 -0.609969 37.459834 0.58380591E+03 0.14340857E+05 8.904471 7.552909 0.179187 2.112363 0.994389 27.963370 74.545664 0.680469 0.366430 -1.132038 -0.046890 0.050549 0.051509 0.086064 -0.006791 -0.010058 -0.061114 0.036474 0.081538 -0.071802 0.005864 0.065938 9.970525 12.677504 -4.625204 -0.348075 10.934990 0.519014 6.299080 -0.001522 187 O 1.982173 1.551543 10.756042 -0.576178 38.589805 0.55397743E+03 0.13471275E+05 9.193588 7.435287 -0.040150 2.053856 0.992898 27.532009 73.745528 0.673062 0.374227 -1.122719 0.023631 -0.013882 -0.066009 0.071472 -0.003868 -0.004009 0.001700 -0.083972 -0.234997 -0.078558 -0.002794 0.081352 10.666738 15.262901 1.137135 -4.593963 6.452304 -0.502988 10.285008 -0.002439 188 O 4.158970 1.750272 11.152430 -0.699067 45.856602 0.70575740E+03 0.18131964E+05 10.074145 8.230215 0.213205 2.083455 0.995805 29.992433 81.086267 0.662397 0.359914 -1.140048 -0.048972 -0.006068 -0.086233 0.099354 -0.007958 0.043964 -0.001621 -0.067745 -0.250159 -0.101140 0.024318 0.076822 11.225508 13.829276 -0.197835 4.566878 6.664365 0.354861 13.182884 -0.001097 189 O 2.268328 7.901749 1.199877 -0.607113 42.888790 0.68709873E+03 0.17655742E+05 9.878381 8.330755 -0.251841 1.956086 0.993723 29.316007 81.065207 0.629301 0.378775 -1.117869 0.021870 0.020351 0.071193 0.077207 -0.018382 -0.017652 0.050650 -0.038698 -0.172064 -0.078823 0.002039 0.076784 10.957758 15.652635 0.511781 2.973978 7.602795 0.023662 9.617846 0.003873 190 O 4.394496 8.507051 0.990970 -0.749463 60.048363 0.93131163E+03 0.25816518E+05 12.418420 9.671600 -0.417759 1.854604 0.995504 32.780587 94.089822 0.586639 0.376646 -1.119660 -0.018176 -0.024485 0.069256 0.075672 0.022728 -0.032213 0.007570 0.032340 -0.088788 -0.049257 -0.002024 0.051280 15.618290 18.428579 4.752818 -7.405642 13.356484 -3.841696 15.069807 0.001838 191 O 2.640205 12.742345 0.294613 -0.706082 39.947364 0.65114656E+03 0.16403825E+05 9.157501 7.863265 0.374682 2.127310 0.997906 30.020292 80.502884 0.682781 0.356089 -1.142515 -0.063077 0.085279 -0.006999 0.106302 -0.041929 0.005479 0.055998 0.043855 0.182999 -0.094909 0.009512 0.085397 9.756269 10.318034 -2.745091 2.745911 10.402819 -3.071616 8.547953 0.003712 192 O 0.581122 12.642069 26.188392 -0.616034 38.297397 0.60034359E+03 0.14863059E+05 9.067196 7.684859 0.134299 2.092056 0.994610 28.306561 75.967134 0.670648 0.368895 -1.129182 0.050709 0.047888 -0.059389 0.091607 0.004948 -0.007974 0.059484 0.033344 0.074637 -0.068430 0.004948 0.063482 10.162215 12.925676 4.724264 -0.355134 11.164646 -0.535384 6.396323 0.003497 193 O 3.146529 10.667543 2.635445 -0.584635 39.375701 0.56804743E+03 0.13909187E+05 9.341253 7.547969 -0.063261 2.040591 0.993212 27.848893 75.008764 0.665093 0.376103 -1.120600 -0.026130 -0.021536 0.068561 0.076467 0.001466 -0.001493 0.000387 -0.083453 -0.228748 -0.076281 -0.003597 0.079878 10.848862 15.532960 -1.166444 -4.678479 6.552057 0.520644 10.461569 0.001855 194 O 0.969732 10.866272 2.239057 -0.709024 47.026911 0.72845499E+03 0.18879680E+05 10.277550 8.388782 0.167192 2.062122 0.996017 30.419315 82.828701 0.652361 0.362265 -1.137236 0.053751 -0.013580 0.087736 0.103784 0.011009 0.042868 0.003458 -0.070205 -0.244260 -0.098994 0.020775 0.078220 11.462223 14.125379 0.206666 4.664338 6.790125 -0.357024 13.471165 0.003728 195 O 2.860374 17.017749 12.191610 -0.578958 41.442498 0.65786268E+03 0.16711484E+05 9.640427 8.137970 -0.244140 1.968736 0.993269 28.709847 78.776713 0.638702 0.377510 -1.119490 -0.023749 0.019214 -0.071789 0.078018 0.017611 -0.015581 -0.048729 -0.034750 -0.172726 -0.077622 0.004219 0.073403 10.679413 15.239837 -0.495157 2.904425 7.416709 -0.019969 9.381692 -0.019804 196 O 0.734206 17.623051 12.400517 -0.717072 57.102875 0.87734814E+03 0.23945333E+05 11.997627 9.373967 -0.399941 1.874377 0.994321 31.850818 90.526994 0.597518 0.375583 -1.121155 0.015867 -0.019502 -0.068800 0.073249 -0.025059 -0.036370 -0.011276 0.029506 -0.086351 -0.054912 0.001855 0.053057 15.041169 17.711477 -4.552087 -7.103427 12.884551 3.689022 14.527478 -0.010593 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -4.365607 The total net atomic charge of the unit cell is 0.000004 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= 34694 The rms potential error without charges in kcal/mol is= 4.80093 The rms potential error with partial charges in kcal/mol is= 1.96378 The RRMSE value at monopole order= 0.40904 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.97167 The RRMSE value at monopole order with cloud penetration is= 0.41069 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66843 The RRMSE value at dipole order= 0.13923 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65913 The RRMSE value at dipole order with cloud penetration= 0.13729 ****************************************************** 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.