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-6.804959 18.038654 -0.080839 C 9.496762 -7.197520 17.561991 0.005237 C 9.993876 -8.464148 17.889564 0.104239 C 11.172272 -4.765107 15.646693 0.153235 C 10.320477 -6.359061 16.739886 0.083138 C 11.559735 -6.776136 16.301840 0.066106 C 1.386850 14.037421 11.613980 0.064417 C 9.671009 -7.087866 12.395931 -0.134099 C 10.973021 -6.980268 12.712938 -0.087648 C 4.058329 14.224887 12.261443 -0.006109 C 3.506142 13.174438 11.437225 0.099232 C 4.575963 10.224978 9.644695 0.062800 C 5.925035 10.076344 9.975151 -0.144064 C 6.528988 11.033617 10.780156 -0.080866 C 5.735397 12.100591 11.256819 0.005191 C 4.375500 12.147064 10.929246 0.104238 C 7.470229 14.491111 13.172117 0.153207 C 6.251347 13.156697 12.078924 0.083327 C 5.445049 14.186067 12.516970 0.066036 C 10.246721 11.013574 2.634039 0.064474 C 10.238871 9.648109 2.382355 -0.134133 C 10.012983 8.779591 3.383328 -0.087625 C 9.796515 9.255464 4.707072 -0.006124 C 9.802797 10.691919 4.862694 0.099219 C 9.373003 13.188821 7.439095 0.062801 C 9.263200 12.461177 8.626430 -0.144079 C 9.267900 11.073529 8.566872 -0.080852 C 9.418641 10.461111 7.302879 0.005217 C 9.582564 11.260301 6.165688 0.104260 C 9.277289 6.943852 7.339190 0.153231 C 9.420046 9.039186 7.114404 0.083141 C 9.561217 8.480122 5.861746 0.066118 C 14.811616 7.785755 6.972231 0.064424 C 13.526861 7.323208 7.223915 -0.134137 C 12.783295 6.820717 6.222942 -0.087583 C 13.304090 6.775226 4.899198 -0.006198 C 14.656299 7.259958 4.743576 0.099211 C 17.153633 7.686988 2.167175 0.062837 C 16.504187 7.340897 0.979840 -0.144100 C 15.194332 6.882785 1.039398 -0.080785 C 14.566709 6.820791 2.303391 0.005215 C 15.265568 7.241755 3.440582 0.104259 C 11.297718 5.515115 2.267080 0.153225 C 13.225638 6.348150 2.491866 0.083126 C 12.651507 6.294918 3.744524 0.066161 C 20.615695 1.518550 1.385224 0.064420 C -2.062800 1.811396 2.441914 -0.134095 C -2.395354 1.454236 3.694571 -0.087646 C 19.901957 0.788700 3.944334 -0.006109 C 19.095643 0.510272 2.778133 0.099238 C 15.958258 -1.054860 1.903963 0.062803 C 15.368439 -1.379853 3.127802 -0.144058 C 16.069651 -1.126938 4.299766 -0.080861 C 17.340132 -0.517860 4.198132 0.005190 C 17.837241 -0.168243 2.937405 0.104248 C 19.015668 -0.075359 7.262340 0.153205 C 18.163858 -0.225124 5.335322 0.083326 C 19.403121 0.362767 5.193150 0.066034 C 17.073648 5.108066 6.349744 0.064444 C 17.514447 3.901228 6.876168 -0.134124 C -4.713844 3.572896 6.810845 -0.087615 C -3.785183 4.453619 6.188359 -0.006147 C -4.337359 5.692625 5.690754 0.099251 C -3.267514 8.719699 4.032712 0.062806 C -1.918446 8.507833 3.738760 -0.144046 C -1.314503 7.332053 4.165279 -0.080841 C -2.108101 6.385775 4.850974 0.005240 C -3.467993 6.646224 5.055011 0.104239 C -0.373294 3.531846 5.963572 0.153235 C -1.592162 5.145771 5.354535 0.083137 C -2.398465 4.251737 6.026974 0.066107 C 2.403338 14.396780 8.221046 0.064425 C 2.395491 15.297465 7.164356 -0.134134 C 2.169590 14.864854 5.911699 -0.087580 C 1.953104 13.480532 5.661936 -0.006198 C 1.959384 12.627544 6.828137 0.099216 C 1.529556 9.147896 7.702307 0.062838 C 1.419737 8.483456 6.478468 -0.144096 C 1.424438 9.228848 5.306504 -0.080779 C 1.575195 10.629696 5.408138 0.005212 C 1.739134 11.214938 6.668865 0.104265 C 1.433843 12.356850 2.343930 0.153224 C 1.576603 11.503870 4.270948 0.083125 C 1.717791 12.868225 4.413120 0.066160 C 6.968175 12.253700 3.256526 0.064477 C 5.683417 12.267006 2.730102 -0.134129 C 4.939864 13.385111 2.795425 -0.087623 C 5.460677 14.554246 3.417911 -0.006124 C 6.812888 14.446655 3.915516 0.099225 C 9.310256 16.464361 5.573558 0.062806 C 8.660826 17.665660 5.867510 -0.144073 C 7.350971 17.843133 5.440991 -0.080847 C 6.723330 16.779485 4.755296 0.005217 C 7.422174 15.584177 4.551259 0.104268 C 3.454339 17.463759 3.642698 0.153229 C 5.382257 16.852579 4.251735 0.083139 C 4.808109 15.794367 3.579296 0.066117 C 12.772329 20.225715 0.622486 0.064427 C 13.624120 19.164179 0.347747 -0.134138 C 5.448200 7.165804 18.624636 -0.087584 C 4.215208 7.282267 17.923379 -0.006197 C 3.408910 8.431433 18.265362 0.099210 C 0.271537 9.971036 17.347002 0.062839 C -0.318299 9.073660 16.453619 -0.144101 C 0.382897 7.932259 16.086660 -0.080787 C 1.653380 7.715743 16.664957 0.005215 C 2.150506 8.632752 17.598110 0.104261 C 3.328875 4.840828 15.516047 0.153224 C 2.477091 6.584546 16.349872 0.083126 C 3.716356 6.413730 16.930090 0.066161 C 9.230215 14.131608 1.248815 0.064476 C 1.827660 3.187000 19.152981 -0.134131 C 3.129669 3.407734 18.901297 -0.087624 C 11.901687 14.598590 0.762738 -0.006125 C 11.349517 14.410033 2.084561 0.099222 C 12.419384 14.332419 5.535133 0.062803 C 13.768456 14.692919 5.498629 -0.144077 C 14.372393 14.911426 4.267105 -0.080849 C 13.578786 14.790731 3.104746 0.005216 C 12.218891 14.483808 3.228283 0.104265 C 15.313578 15.254139 0.076850 0.153230 C 14.094719 14.974629 1.779081 0.083140 C 13.288406 14.839292 0.668596 0.066117 C -5.440119 7.866741 8.357455 0.064419 C -5.447952 8.331521 9.665829 -0.134099 C -5.673837 9.632651 9.917513 -0.087649 C -5.890319 10.541101 8.843532 -0.006109 C -5.884055 9.957633 7.521709 0.099232 C -6.313895 10.940379 4.071137 0.062803 C -6.423697 12.332463 4.107641 -0.144063 C -6.418980 12.974719 5.339165 -0.080867 C -6.268225 12.186289 6.501524 0.005192 C -6.104303 10.801858 6.377987 0.104239 C -6.409536 13.976394 9.529420 0.153206 C -6.266802 12.734040 7.827189 0.083328 C -6.125616 11.928749 8.937674 0.066035 C -0.875216 13.237641 8.983784 0.064444 C -2.159967 13.686882 9.258523 -0.134128 C -2.903521 13.071268 10.194174 -0.087617 C -2.382717 11.947624 10.895431 -0.006148 C -1.030512 11.570483 10.553448 0.099247 C 1.466834 9.125747 11.471808 0.062806 C 0.817400 8.270539 12.365191 -0.144049 C -0.492450 8.551178 12.732150 -0.080845 C -1.120081 9.676820 12.153853 0.005242 C -0.421234 10.451165 11.220700 0.104233 C -4.389057 10.298221 13.302763 0.153236 C -2.461148 10.076367 12.468938 0.083139 C -3.035286 11.187811 11.888720 0.066107 N 7.708540 0.904814 1.522594 -0.235732 N 5.385312 1.776216 0.510477 -0.241862 N 8.205688 5.355177 3.654225 -0.364503 N 6.155569 6.023149 2.878038 -0.400142 N 6.127038 2.023202 8.083676 -0.235729 N 7.723019 0.123321 9.095793 -0.241844 N 10.157144 3.975316 5.952045 -0.364483 N 11.470290 2.265112 6.728232 -0.400065 N -9.596180 0.430194 15.377909 -0.235721 N 13.471346 1.528753 12.977879 -0.241859 N 13.410932 -4.001757 13.214385 -0.364499 N 13.145657 -3.032531 11.154801 -0.400073 N -4.239142 -3.357847 13.440901 -0.235760 N -3.049121 -3.427928 15.840931 -0.241846 N 15.287092 -5.328374 15.604425 -0.364497 N -7.240960 -5.255368 17.664009 -0.400071 N -0.134829 -10.225940 17.667660 -0.235722 N -10.301408 10.646448 17.419049 -0.241861 N -7.481094 11.579488 12.747712 -0.364498 N -9.531216 10.573303 12.557316 -0.400072 N -1.716387 -5.103110 13.418614 -0.235760 N -0.120391 -3.276641 14.557918 -0.241848 N -5.529637 14.259390 12.793823 -0.364496 N 3.626871 -6.397911 13.886824 -0.400070 N 6.090665 2.010363 11.151150 -0.235734 N 5.627894 -0.617401 11.399761 -0.241867 N 5.567542 2.352718 16.071098 -0.364503 N 5.302270 0.084455 16.261494 -0.400141 N 11.447759 2.226925 15.400196 -0.235728 N 12.637765 4.340442 14.260892 -0.241843 N 7.443701 5.085862 16.024987 -0.364483 N 8.445935 6.833001 14.931986 -0.400064 N -0.134828 20.413613 0.022287 -0.235728 N -2.458043 20.854433 1.283013 -0.241841 N 0.362291 16.342430 2.810602 -0.364483 N -1.687818 16.680644 3.777185 -0.400065 N -9.559766 3.080271 16.922789 -0.235734 N -7.963798 3.153681 14.771369 -0.241865 N 2.313717 15.042390 0.466673 -0.364503 N -4.216495 4.133161 17.810025 -0.400143 N -1.752781 -2.440195 11.896021 -0.235758 N -2.215523 -0.910990 14.047441 -0.241842 N -2.275940 1.649401 9.139597 -0.364497 N -2.541188 2.948438 11.008785 -0.400071 N 3.604283 1.131284 9.583983 -0.235719 N 4.794272 -0.912153 8.323257 -0.241854 N -0.399812 0.242875 6.795668 -0.364498 N 0.602408 -1.577271 5.829085 -0.400073 N 11.630322 -10.187339 17.689946 -0.235730 N 9.307107 -9.315918 18.702063 -0.241844 N 12.127441 -5.737015 15.558315 -0.364484 N 10.077332 -5.069029 16.334502 -0.400066 N 2.205384 13.115535 11.128864 -0.235733 N 3.801352 11.215636 10.116747 -0.241863 N 14.078867 -7.116920 13.260495 -0.364502 N 7.548655 13.357471 12.484308 -0.400142 N 10.012369 11.522390 3.834631 -0.235754 N 9.549627 12.620994 6.234661 -0.241837 N 9.489210 7.090480 5.998155 -0.364495 N 9.223962 8.059745 8.057739 -0.400069 N 15.369433 7.734386 5.771639 -0.235721 N 16.559422 7.664260 3.371609 -0.241857 N 11.365338 5.763818 3.608115 -0.364499 N 12.367558 5.836785 1.548531 -0.400073 N 19.473690 0.866213 1.544880 -0.235736 N 17.150462 -0.446005 1.793491 -0.241867 N -3.559462 0.487124 6.464828 -0.364503 N 17.920719 -0.519057 6.655224 -0.400143 N -5.638112 5.989123 5.793926 -0.235734 N -4.042131 7.815571 4.654622 -0.241849 N -1.608006 3.167024 6.418717 -0.364483 N -0.294860 4.694314 5.325716 -0.400066 N 2.168970 13.102639 8.061390 -0.235720 N 1.706196 10.474870 7.812779 -0.241856 N 1.645782 13.444902 3.141442 -0.364499 N 1.380507 11.176634 2.951046 -0.400073 N 7.526008 13.319121 3.812344 -0.235757 N 8.716029 15.432660 4.951648 -0.241841 N 3.521942 16.178046 3.187553 -0.364496 N 4.524190 17.925205 4.280554 -0.400070 N 11.630321 20.413612 -0.022287 -0.235723 N 1.463742 9.762285 17.929527 -0.241863 N 4.284056 5.250253 16.401938 -0.364499 N 2.233934 5.588449 15.435355 -0.400072 N 10.048763 14.172438 2.289751 -0.235753 N 11.644759 14.245889 4.441171 -0.241836 N 6.235513 3.950257 18.745867 -0.364495 N 15.392021 15.225311 1.402515 -0.400069 N -5.674485 8.652067 7.316519 -0.235734 N -6.137256 10.181232 5.165099 -0.241866 N -6.197608 12.741715 10.072943 -0.364503 N -6.462880 14.040717 8.203755 -0.400142 N -0.317391 12.223589 9.628557 -0.235732 N 0.872615 10.180176 10.889283 -0.241849 N -4.321449 11.335233 12.416872 -0.364483 N -3.319215 9.515105 13.383455 -0.400065 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 Zn 6.450596 0.000000 0.000000 0.510007 115.585731 0.23093649E+04 0.77421820E+05 20.147979 16.370621 0.905146 2.066609 0.994129 54.184109 151.606048 0.419823 0.435180 -1.120555 -0.005874 0.000011 0.000003 0.005874 0.000060 0.000106 0.000148 0.029122 -0.028783 -0.009849 -0.009509 0.019359 24.335981 15.601902 0.000121 -0.000170 28.703213 -0.001162 28.702828 -0.000018 2 Zn 5.693301 0.535627 9.606270 0.510008 115.585611 0.23093598E+04 0.77421627E+05 20.147992 16.370624 0.905142 2.066607 0.994130 54.184161 151.606297 0.419822 0.435181 -1.120554 0.001957 -0.005539 0.000011 0.005875 -0.009104 0.000105 0.000148 -0.022734 -0.028777 -0.009851 -0.009508 0.019360 24.336003 27.248237 4.117351 -0.000744 17.057548 -0.000268 28.702225 -0.000013 3 Zn -9.993523 2.505448 14.873196 0.510006 115.585829 0.23093703E+04 0.77422014E+05 20.147945 16.370606 0.905150 2.066612 0.994129 54.183973 151.605466 0.419825 0.435178 -1.120557 0.001968 0.002770 -0.004791 0.005874 0.004643 -0.007834 -0.011076 -0.003276 0.029547 -0.009848 -0.009509 0.019357 24.335916 27.247459 -2.059550 3.565274 25.791979 5.042121 19.968309 -0.000019 4 Zn -2.150118 -3.040713 13.945614 0.510001 115.897924 0.23169585E+04 0.77731192E+05 20.166788 16.384981 0.905124 2.066598 0.994127 54.183487 151.600558 0.420169 0.434515 -1.121113 0.001950 0.002758 0.004779 0.005852 0.004634 0.008028 0.011352 -0.003277 0.029487 -0.009832 -0.009829 0.019661 24.359987 27.274771 -2.061121 -3.569874 25.817326 -5.048549 19.987863 -0.000012 5 Zn 18.215746 0.000000 0.000000 0.510006 115.585942 0.23093771E+04 0.77422250E+05 20.147888 16.370577 0.905157 2.066616 0.994129 54.183758 151.604537 0.419827 0.435175 -1.120560 -0.005873 -0.000002 0.000011 0.005873 0.000062 0.000105 0.000148 0.029116 -0.028774 -0.009848 -0.009506 0.019354 24.335817 15.601836 -0.000208 0.000001 28.703713 -0.000756 28.701901 -0.000017 6 Zn 1.771627 11.627932 9.606270 0.510007 115.585750 0.23093689E+04 0.77421955E+05 20.147936 16.370601 0.905151 2.066612 0.994129 54.183968 151.605438 0.419825 0.435178 -1.120557 0.001966 -0.005535 0.000005 0.005874 -0.009106 0.000106 0.000151 -0.022721 -0.028780 -0.009850 -0.009506 0.019356 24.335898 27.247497 4.117370 -0.001024 17.057600 -0.000575 28.702596 -0.000023 7 Zn 9.615032 13.597654 4.339344 0.510004 115.897523 0.23169321E+04 0.77730270E+05 20.166995 16.385081 0.905102 2.066582 0.994128 54.184285 151.603920 0.420159 0.434525 -1.121104 0.001952 0.002760 0.004780 0.005854 0.004636 0.008030 0.011357 -0.003281 0.029511 -0.009837 -0.009834 0.019671 24.360355 27.275164 -2.061120 -3.569984 25.817733 -5.048719 19.988168 -0.000042 8 Zn -6.071849 8.051510 5.266926 0.510008 115.585785 0.23093694E+04 0.77421966E+05 20.147924 16.370590 0.905152 2.066613 0.994129 54.183906 151.605178 0.419825 0.435178 -1.120558 0.001957 0.002778 -0.004791 0.005874 0.004643 -0.007830 -0.011075 -0.003286 0.029556 -0.009851 -0.009505 0.019356 24.335887 27.248142 -2.059255 3.565371 25.791230 5.042058 19.968288 -0.000018 9 Zn 9.804345 5.546198 4.803135 0.626141 120.030238 0.21406957E+04 0.70398123E+05 19.857749 15.250553 0.612403 2.015316 0.995148 50.946320 141.042344 0.457143 0.407425 -1.139512 -0.000006 -0.000008 0.000002 0.000010 0.010645 0.000097 0.000141 -0.007541 -0.022191 -0.007595 -0.007398 0.014993 25.432652 25.432404 6.301748 -0.000281 29.888522 -0.000722 20.977030 0.000007 10 Zn 13.726083 -5.546017 14.409405 0.626140 120.030091 0.21406979E+04 0.70398207E+05 19.857715 15.250549 0.612405 2.015317 0.995148 50.946323 141.042326 0.457144 0.407424 -1.139513 -0.000005 -0.000008 0.000002 0.000010 0.010651 0.000098 0.000138 -0.007519 -0.022192 -0.007596 -0.007399 0.014995 25.432540 25.432317 6.301631 -0.000558 29.888259 -0.000432 20.977044 0.000010 11 Zn -5.882447 12.478956 12.007838 0.626141 120.030204 0.21406960E+04 0.70398135E+05 19.857737 15.250549 0.612405 2.015317 0.995148 50.946326 141.042348 0.457144 0.407425 -1.139512 0.000007 -0.000004 -0.000006 0.000010 -0.005252 -0.009090 0.006621 0.003675 0.011591 -0.007595 -0.007399 0.014994 25.432616 25.433399 -3.150937 -5.457261 23.204235 3.858773 27.660214 0.000010 12 Zn 5.882703 4.159773 16.810972 0.626141 120.030242 0.21406947E+04 0.70398083E+05 19.857750 15.250550 0.612403 2.015316 0.995148 50.946318 141.042337 0.457143 0.407425 -1.139512 0.000008 -0.000003 -0.000005 0.000010 -0.005246 -0.009092 0.006616 0.003684 0.011621 -0.007595 -0.007398 0.014993 25.432664 25.433431 -3.150684 -5.457492 23.204448 3.858914 27.660113 0.000007 13 Zn 1.960933 15.251942 2.401568 0.626140 120.030125 0.21406957E+04 0.70398122E+05 19.857727 15.250547 0.612403 2.015316 0.995148 50.946309 141.042301 0.457144 0.407425 -1.139512 -0.000006 0.000006 -0.000006 0.000010 -0.005239 0.009273 -0.006363 0.003745 0.011590 -0.007595 -0.007399 0.014994 25.432593 25.432471 -3.151353 5.457200 23.205203 -3.858914 27.660104 0.000005 14 Zn -1.960805 1.386606 7.204702 0.626140 120.030100 0.21406983E+04 0.70398222E+05 19.857709 15.250547 0.612406 2.015317 0.995148 50.946333 141.042352 0.457144 0.407424 -1.139513 -0.000006 0.000006 -0.000006 0.000011 -0.005240 0.009269 -0.006368 0.003730 0.011622 -0.007596 -0.007399 0.014995 25.432521 25.432414 -3.150995 5.457284 23.205349 -3.858946 27.659800 0.000012 15 H 9.098393 -0.453658 1.811743 0.082393 1.332854 0.96259921E+01 0.98707820E+02 1.974002 1.789689 -1.152125 2.312418 0.995809 3.783825 10.731183 0.478695 1.247789 -0.715350 0.014412 -0.044495 -0.002974 0.046866 -0.011125 0.011823 0.001738 -0.006685 -0.043020 -0.021593 0.001726 0.019867 2.089052 1.605256 -0.259861 0.016261 3.022516 0.407470 1.639382 0.000000 16 H 10.521205 0.843044 3.100904 0.125004 1.111018 0.80089143E+01 0.77464062E+02 1.685330 1.591285 -0.770305 2.518149 0.999695 3.177767 8.403737 0.534104 1.185642 -0.733629 0.032962 -0.011846 0.016304 0.038635 -0.004595 0.012393 0.008008 -0.003083 -0.038345 -0.022016 0.010549 0.011467 1.711395 2.081696 -0.335601 0.301158 1.569392 -0.063741 1.483097 0.000012 17 H 9.958059 3.001612 3.631170 0.106767 1.168624 0.83734475E+01 0.84329636E+02 1.918885 1.752310 -1.308216 2.249099 0.993018 3.958448 11.754077 0.442264 1.375146 -0.686533 0.025128 0.014601 0.019938 0.035244 -0.004897 0.007913 -0.000259 0.006390 -0.037532 -0.015156 0.001098 0.014058 2.033874 1.946440 0.440508 0.472334 2.070630 0.501760 2.084550 0.000004 18 H -4.119283 -9.492619 18.659219 0.084995 1.342011 0.99879374E+01 0.10239606E+03 1.919762 1.778739 -1.047636 2.362431 0.996958 3.607336 9.918388 0.502943 1.187901 -0.731080 -0.025062 -0.021720 -0.031665 0.045853 -0.004248 0.014769 0.005495 0.010912 -0.018355 -0.018289 0.000582 0.017707 1.971860 1.828028 0.267434 0.381532 2.093001 0.514053 1.994551 -0.000002 19 H 2.738941 3.617201 0.048031 0.124977 1.242748 0.88539186E+01 0.88515908E+02 1.866031 1.706996 -1.000882 2.410790 0.997550 3.435226 9.480162 0.496432 1.234129 -0.720537 -0.035341 0.010608 -0.012284 0.038890 -0.001676 0.009381 0.013061 -0.000100 -0.019586 -0.019022 0.004819 0.014203 1.966822 2.592151 -0.340457 0.464051 1.657388 -0.148431 1.650926 0.000009 20 H 3.939001 5.134641 1.400594 0.125688 1.235653 0.91886199E+01 0.93543569E+02 1.931312 1.797507 -1.000124 2.417239 0.997119 3.519200 10.088265 0.456268 1.318628 -0.702452 -0.017242 0.036401 0.010767 0.041692 -0.012072 0.002366 0.003812 0.000507 -0.038360 -0.014896 -0.003603 0.018499 1.984070 1.834672 -0.450351 0.043897 2.421078 0.091103 1.696461 0.000002 21 H 7.363469 7.175650 3.978917 0.080177 1.589937 0.11253666E+02 0.11961312E+03 2.211752 1.932863 -1.144391 2.321498 0.995135 3.790395 10.831076 0.462894 1.244914 -0.718046 -0.002149 0.050847 0.021898 0.055404 -0.010006 0.003854 0.012576 -0.015969 -0.038656 -0.020754 -0.001385 0.022139 2.417279 1.817918 0.355309 0.215454 3.391862 0.775926 2.042058 0.000009 22 H 4.382974 2.880745 7.794527 0.082393 1.332859 0.96260302E+01 0.98710065E+02 1.974174 1.789818 -1.152074 2.312435 0.995812 3.783897 10.732112 0.478619 1.247963 -0.715312 -0.046754 -0.001236 0.002976 0.046865 -0.006550 0.002314 -0.011705 0.019183 -0.043008 -0.021571 0.001706 0.019865 2.089255 3.028746 0.243313 -0.378814 1.599509 -0.151172 1.639510 0.000004 23 H 5.131235 4.654392 6.505366 0.125028 1.110890 0.80077738E+01 0.77450486E+02 1.685225 1.591192 -0.770322 2.518155 0.999696 3.177577 8.403172 0.534108 1.185672 -0.733623 -0.022155 0.027124 -0.016307 0.038632 -0.002603 -0.003405 -0.014339 0.008180 -0.038344 -0.022001 0.010534 0.011466 1.711288 1.837135 -0.421981 0.160466 1.813714 -0.262660 1.483015 0.000015 24 H 7.354062 4.842957 5.975100 0.106755 1.168577 0.83730002E+01 0.84324039E+02 1.918837 1.752266 -1.308196 2.249102 0.993020 3.958429 11.753960 0.442268 1.375150 -0.686532 0.005392 0.028560 -0.019939 0.035246 -0.005819 0.002902 -0.007347 0.001185 -0.037532 -0.015140 0.001084 0.014056 2.033821 1.779905 0.381623 -0.315602 2.237058 -0.612557 2.084502 0.000004 25 H 8.110172 -1.501802 10.159591 0.084987 1.341976 0.99876285E+01 0.10239338E+03 1.919836 1.778795 -1.047565 2.362456 0.996959 3.607382 9.918941 0.502893 1.188012 -0.731054 -0.012128 -0.030873 0.031664 0.045856 -0.006732 -0.000240 -0.015738 -0.003151 -0.018349 -0.018265 0.000566 0.017699 1.971948 1.895532 0.291297 -0.357508 2.025658 -0.531116 1.994653 0.000001 26 H 10.340839 -1.758040 9.558239 0.124969 1.242758 0.88539868E+01 0.88517399E+02 1.866108 1.707053 -1.000780 2.410847 0.997554 3.435254 9.480506 0.496398 1.234203 -0.720521 0.021790 -0.029787 0.012279 0.038895 -0.001279 -0.009176 -0.013185 0.002189 -0.019579 -0.019007 0.004826 0.014181 1.966916 1.975320 -0.558610 0.294650 2.274426 -0.388079 1.651003 0.000007 27 H 11.371464 -0.120829 8.205676 0.125679 1.235686 0.91888515E+01 0.93545771E+02 1.931290 1.797489 -1.000234 2.417190 0.997120 3.519110 10.087736 0.456290 1.318568 -0.702466 0.040068 -0.004115 -0.010772 0.041694 -0.009549 -0.002783 -0.003468 0.014785 -0.038355 -0.014864 -0.003635 0.018499 1.984045 2.638936 -0.165998 -0.071258 1.616760 -0.071752 1.696438 -0.000001 28 H 12.154236 3.788075 5.627353 0.080152 1.590711 0.11259799E+02 0.11969370E+03 2.212443 1.933378 -1.144299 2.321531 0.995135 3.790701 10.832379 0.462840 1.244899 -0.718053 0.048660 0.014928 -0.021898 0.055409 -0.002765 -0.010548 -0.007798 0.025008 -0.038636 -0.020719 -0.001409 0.022128 2.418112 2.994787 0.771399 -0.660102 2.216846 -0.462031 2.042704 0.000012 29 H -9.182975 0.513737 17.297050 0.082402 1.332908 0.96264458E+01 0.98714002E+02 1.974095 1.789761 -1.152102 2.312425 0.995812 3.783849 10.731464 0.478672 1.247829 -0.715341 0.013747 0.024581 0.037460 0.046866 0.002981 0.011029 0.000616 -0.019571 0.049667 -0.021592 0.001710 0.019882 2.089161 1.538827 0.199810 0.254521 2.405850 0.744458 2.322805 0.000000 30 H -9.215923 -1.765728 17.710119 0.125024 1.110946 0.80081782E+01 0.77454113E+02 1.685168 1.591143 -0.770594 2.518025 0.999694 3.177508 8.402527 0.534170 1.185539 -0.733655 0.007915 -0.017051 0.033751 0.038633 0.002679 0.006228 -0.000727 -0.030919 0.030664 -0.022019 0.010541 0.011479 1.711227 1.348346 -0.068577 0.155955 1.558250 -0.269015 2.227084 0.000014 31 H 13.917482 -3.245458 16.004046 0.106746 1.168659 0.83736852E+01 0.84332157E+02 1.918887 1.752307 -1.308090 2.249147 0.993024 3.958380 11.753669 0.442277 1.375103 -0.686542 0.001021 -0.033093 0.012083 0.035245 0.004735 0.004610 -0.004932 -0.012555 0.035887 -0.015173 0.001101 0.014072 2.033877 1.561186 -0.057762 0.027387 2.967921 -0.127518 1.572524 0.000005 32 H 13.239805 3.043839 11.723492 0.084959 1.342304 0.99903440E+01 0.10242323E+03 1.919720 1.778706 -1.047552 2.362450 0.996959 3.607534 9.917891 0.503071 1.187569 -0.731157 -0.007259 0.044597 -0.007925 0.045874 -0.002742 0.005102 -0.008163 -0.025635 0.026711 -0.018288 0.000593 0.017694 1.971815 1.478548 -0.089697 0.032673 2.772714 0.020690 1.664184 -0.000003 33 H 13.108018 1.815902 9.754207 0.124982 1.242714 0.88537327E+01 0.88515075E+02 1.866134 1.707082 -1.000871 2.410812 0.997554 3.435311 9.480973 0.496366 1.234279 -0.720503 -0.003246 0.016671 -0.034985 0.038889 -0.001475 0.000453 0.000427 -0.033048 0.014532 -0.019021 0.004836 0.014185 1.966937 1.511688 -0.050299 0.190469 1.787396 -0.535409 2.601727 0.000007 34 H 13.097029 -0.542321 9.857954 0.125667 1.235601 0.91879583E+01 0.93533851E+02 1.931152 1.797358 -1.000234 2.417196 0.997119 3.519017 10.087122 0.456326 1.318504 -0.702478 -0.002609 -0.022367 -0.035091 0.041695 0.002161 0.001978 0.003261 -0.010986 0.053651 -0.014901 -0.003628 0.018529 1.983902 1.637146 0.016051 0.232567 1.860031 0.357947 2.454529 -0.000001 35 H 13.098591 -5.005849 11.475650 0.080151 1.591187 0.11263734E+02 0.11974425E+03 2.212759 1.933630 -1.144479 2.321453 0.995135 3.790880 10.832770 0.462848 1.244789 -0.718080 -0.005377 -0.045537 -0.031113 0.055413 0.001768 0.002928 0.011260 -0.027703 0.039695 -0.020746 -0.001411 0.022156 2.418474 1.714853 0.294476 0.137959 3.532101 0.666664 2.008467 0.000011 36 H -4.298136 -2.940462 11.521760 0.082388 1.332802 0.96255296E+01 0.98701839E+02 1.973959 1.789650 -1.152112 2.312408 0.995808 3.783716 10.730788 0.478699 1.247794 -0.715349 0.018593 0.021146 -0.037466 0.046867 0.008472 0.003109 -0.010577 0.011469 0.049672 -0.021584 0.001715 0.019870 2.089005 2.183754 0.427827 -0.616978 1.760616 -0.488054 2.322645 0.000003 37 H 17.094038 -3.731347 11.108691 0.125019 1.110976 0.80084720E+01 0.77458208E+02 1.685250 1.591213 -0.770360 2.518136 0.999695 3.177582 8.402983 0.534134 1.185600 -0.733641 -0.018711 0.001774 -0.033748 0.038628 0.011797 0.002768 -0.005611 0.020668 0.030648 -0.022005 0.010531 0.011474 1.711315 1.578108 0.012634 0.305649 1.328616 -0.057353 2.227220 0.000011 38 H 15.831254 -4.598749 12.814764 0.106760 1.168545 0.83727462E+01 0.84321526E+02 1.918888 1.752305 -1.308026 2.249191 0.993024 3.958308 11.753915 0.442235 1.375253 -0.686513 -0.031535 -0.010069 -0.012089 0.035242 0.007629 0.006206 -0.002675 0.003807 0.035890 -0.015170 0.001086 0.014084 2.033882 2.847942 0.397172 0.129346 1.681179 0.016686 1.572525 0.000004 39 H -1.543486 -3.141180 17.095318 0.084975 1.342137 0.99889151E+01 0.10240602E+03 1.919682 1.778671 -1.047563 2.362455 0.996958 3.607250 9.917334 0.503031 1.187694 -0.731130 0.044451 0.008018 0.007920 0.045858 0.005924 0.009415 -0.002075 0.023387 0.026693 -0.018283 0.000570 0.017712 1.971777 2.685244 0.336944 -0.008626 1.565937 -0.037703 1.664150 0.000000 40 H -2.657242 -3.674701 19.064603 0.124986 1.242955 0.88557248E+01 0.88539533E+02 1.866353 1.707258 -1.000930 2.410774 0.997552 3.435388 9.481276 0.496349 1.234257 -0.720510 0.016800 0.002497 0.034979 0.038885 0.009241 -0.000246 -0.000561 0.027552 0.014515 -0.019016 0.004831 0.014186 1.967186 1.788599 0.047542 0.568406 1.510861 -0.001089 2.602099 0.000006 41 H -4.876938 -4.471130 18.960856 0.125666 1.235792 0.91897654E+01 0.93557071E+02 1.931373 1.797556 -1.000225 2.417203 0.997119 3.519200 10.087985 0.456291 1.318535 -0.702472 -0.020211 -0.009918 0.035099 0.041699 0.005137 -0.002401 -0.002920 0.005831 0.053653 -0.014903 -0.003615 0.018519 1.984136 1.825383 0.082533 -0.259972 1.672176 -0.338619 2.454848 0.000002 42 H 14.444559 -5.957514 17.343160 0.080148 1.591128 0.11263260E+02 0.11973967E+03 2.212853 1.933700 -1.144219 2.321564 0.995136 3.790865 10.833255 0.462793 1.244931 -0.718049 -0.041144 -0.020248 0.031118 0.055418 0.010086 -0.009616 -0.006487 0.019331 0.039715 -0.020752 -0.001377 0.022130 2.418588 3.145279 0.800196 -0.582602 2.101932 -0.352316 2.008554 0.000015 43 H 1.255038 -9.296285 18.699565 0.082404 1.332921 0.96265680E+01 0.98715695E+02 1.974117 1.789779 -1.152132 2.312412 0.995811 3.783882 10.731627 0.478666 1.247839 -0.715339 0.014416 0.019678 0.040018 0.046867 0.015800 0.003735 0.009908 0.013452 0.017409 -0.021593 0.001709 0.019883 2.089186 1.605339 0.144032 0.216954 1.632375 0.395225 3.029844 0.000002 44 H 2.677827 -8.828206 16.932012 0.125026 1.110968 0.80083846E+01 0.77456733E+02 1.685200 1.591171 -0.770612 2.518016 0.999694 3.177547 8.402708 0.534160 1.185551 -0.733652 0.032958 0.020047 0.002108 0.038634 0.013040 -0.002206 0.004985 0.019369 0.029068 -0.022022 0.010542 0.011480 1.711261 2.081512 0.428557 0.140037 1.559761 0.069225 1.492510 0.000015 45 H -5.728696 12.736324 14.797498 0.106748 1.168668 0.83737607E+01 0.84333125E+02 1.918897 1.752315 -1.308108 2.249138 0.993024 3.958402 11.753757 0.442276 1.375103 -0.686542 0.025127 0.009966 -0.022618 0.035246 0.009302 0.000303 0.006902 0.017851 -0.003172 -0.015175 0.001102 0.014073 2.033888 1.946457 0.188808 -0.617672 1.646543 -0.256912 2.508664 0.000005 46 H -11.962646 9.813533 18.103976 0.084960 1.342333 0.99906243E+01 0.10242700E+03 1.919761 1.778741 -1.047597 2.362431 0.996958 3.607582 9.918121 0.503061 1.187583 -0.731154 -0.025074 -0.016564 0.034662 0.045875 0.014909 -0.003688 -0.001117 0.018474 0.004293 -0.018289 0.000593 0.017696 1.971859 1.828029 0.196696 -0.422362 1.573977 -0.214393 2.513570 -0.000003 47 H -12.947797 9.325452 16.055920 0.124985 1.242741 0.88539828E+01 0.88518372E+02 1.866174 1.707115 -1.000914 2.410792 0.997553 3.435367 9.481230 0.496356 1.234293 -0.720499 -0.035343 -0.015938 -0.003056 0.038891 0.008968 -0.003228 -0.002257 0.018599 0.036478 -0.019024 0.004837 0.014188 1.966982 2.592392 0.572180 0.062821 1.781224 0.077019 1.527330 0.000005 48 H -11.747763 9.738067 14.065501 0.125671 1.235624 0.91881845E+01 0.93536814E+02 1.931181 1.797383 -1.000270 2.417177 0.997119 3.519066 10.087328 0.456321 1.318508 -0.702477 -0.017240 -0.008863 -0.036916 0.041696 0.008087 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6.523270 0.000006 417 C 2.403338 14.396780 8.221046 0.064425 28.107798 0.34529543E+03 0.76913358E+04 8.105079 6.241189 0.212037 2.072499 0.999810 26.728383 75.683134 0.650010 0.423034 -1.056188 0.003686 -0.043438 -0.029667 0.052731 0.001406 0.004842 0.028334 0.029966 -0.011452 -0.037235 0.013735 0.023500 9.141714 4.698365 1.369888 0.880691 9.911683 -0.791159 12.815093 -0.000006 418 C 2.395491 15.297465 7.164356 -0.134134 31.060558 0.39795515E+03 0.91298690E+04 8.470502 6.568918 0.337786 2.085184 0.999782 28.505945 80.335414 0.656585 0.406616 -1.073075 0.009939 -0.015118 -0.017697 0.025308 0.007706 0.002688 -0.004248 -0.046267 -0.016007 -0.022378 -0.005107 0.027486 9.454126 4.636994 1.043251 0.446248 10.076771 -0.985994 13.648614 0.000003 419 C 2.169590 14.864854 5.911699 -0.087580 33.706779 0.44490797E+03 0.10586652E+05 9.279253 7.194937 -0.140444 1.938118 0.998533 29.551556 87.242283 0.589933 0.436330 -1.045258 0.014503 -0.013632 0.009519 0.022063 -0.000421 -0.004188 -0.009314 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0.43351476E+03 0.10146192E+05 10.363756 6.965207 -0.042099 1.988675 0.999289 27.373690 77.553642 0.623608 0.419658 -1.066169 -0.004796 -0.026079 -0.009930 0.028314 0.000113 -0.002399 -0.001121 0.012228 0.015907 -0.008855 0.001841 0.007014 13.076866 5.344970 1.894907 0.120798 17.582084 -3.848790 16.303546 -0.000001 426 C 1.739134 11.214938 6.668865 0.104265 35.020601 0.40000567E+03 0.92169074E+04 9.422864 6.779784 -0.111775 1.971833 0.999505 26.784439 76.409095 0.616865 0.430920 -1.054378 -0.001286 -0.038395 0.041659 0.056668 -0.001322 -0.001301 -0.017828 0.022218 -0.048290 -0.028631 0.009392 0.019239 11.202897 4.846519 1.607415 0.350676 14.039329 -0.597645 14.722841 -0.000017 427 C 1.433843 12.356850 2.343930 0.153224 27.957679 0.32270901E+03 0.70950707E+04 8.143489 6.017763 0.139855 2.043391 0.999816 26.652633 75.931219 0.662019 0.420814 -1.053496 0.006873 0.006418 0.047852 0.048767 -0.008154 -0.004542 0.021993 0.102492 0.087651 -0.071150 0.029216 0.041934 9.779454 4.766237 0.530657 1.302965 9.085705 -2.310182 15.486421 0.000014 428 C 1.576603 11.503870 4.270948 0.083125 39.849554 0.40974299E+03 0.95118765E+04 10.317591 6.849322 -0.185382 1.938094 0.999609 27.482914 79.064611 0.614521 0.429353 -1.053823 -0.009660 -0.051816 -0.050219 0.072803 -0.007215 -0.003790 -0.024130 0.012688 -0.007430 -0.029616 0.008832 0.020784 13.386692 5.358111 1.256805 0.070507 15.241002 -6.920019 19.560962 0.000000 429 C 1.717791 12.868225 4.413120 0.066160 38.273978 0.41135635E+03 0.95518706E+04 9.945459 6.829655 0.019760 2.000711 0.999711 27.543116 79.063124 0.620334 0.425217 -1.057134 0.001924 0.064951 -0.058054 0.087136 0.005947 0.007476 -0.001729 -0.008473 0.070150 -0.020267 -0.004503 0.024770 12.567412 5.363718 1.066750 1.371809 11.858836 -0.473285 20.479684 -0.000000 430 C 6.968175 12.253700 3.256526 0.064477 28.106987 0.34528283E+03 0.76909518E+04 8.104787 6.240971 0.212136 2.072522 0.999811 26.727800 75.679912 0.650040 0.423020 -1.056201 -0.004975 0.044360 0.028118 0.052756 -0.007589 -0.018475 -0.004670 -0.049501 0.017183 -0.037150 0.013796 0.023354 9.141366 11.827816 -1.532838 2.115390 10.451799 0.954962 5.144483 -0.000016 431 C 5.683417 12.267006 2.730102 -0.134129 31.060357 0.39795076E+03 0.91297463E+04 8.470440 6.568873 0.337838 2.085198 0.999782 28.505893 80.335267 0.656588 0.406615 -1.073076 -0.010673 0.015614 0.016847 0.025328 0.011579 0.014971 0.013100 -0.003950 -0.036555 -0.022347 -0.005275 0.027622 9.454041 12.697501 -1.892133 2.042151 10.197933 1.270906 5.466690 -0.000008 432 C 4.939864 13.385111 2.795425 -0.087623 33.707707 0.44492618E+03 0.10587172E+05 9.279318 7.194996 -0.140422 1.938116 0.998533 29.552091 87.243635 0.589942 0.436319 -1.045267 0.009362 -0.003254 0.019709 0.022060 0.015271 -0.000591 -0.004221 0.010660 0.032832 -0.021941 0.008045 0.013896 10.454269 13.572414 -1.956995 2.085360 11.721357 1.505169 6.069036 -0.000009 433 C 5.460677 14.554246 3.417911 -0.006124 39.006416 0.45310374E+03 0.10711497E+05 9.934690 7.104816 0.060682 2.016820 0.999453 27.685999 78.569102 0.620175 0.417772 -1.068465 -0.019163 -0.017203 -0.002178 0.025843 0.000657 0.005177 -0.004528 0.004255 -0.009387 -0.008344 0.001453 0.006891 11.955387 15.129173 -3.166909 2.183817 14.453867 2.121152 6.283119 -0.000008 434 C 6.812888 14.446655 3.915516 0.099225 36.260943 0.40705602E+03 0.94172278E+04 9.638207 6.835506 -0.155122 1.957876 0.999459 26.912621 76.844467 0.615062 0.430446 -1.055026 0.018127 -0.053779 -0.001102 0.056762 0.003896 -0.015650 -0.005108 -0.019302 0.023416 -0.021863 0.002775 0.019088 11.718994 15.143026 -1.814669 2.504637 13.614520 2.550150 6.399436 -0.000028 435 C 9.310256 16.464361 5.573558 0.062806 27.798266 0.34600458E+03 0.76891988E+04 7.952393 6.193155 0.307598 2.099073 0.999825 26.634165 74.632393 0.663031 0.415694 -1.063840 -0.035462 -0.018294 -0.036381 0.053998 0.018175 0.006779 -0.010211 0.048873 0.026243 -0.037840 0.011098 0.026742 8.819478 9.710858 -0.590716 1.484494 11.179738 2.438231 5.567839 -0.000028 436 C 8.660826 17.665660 5.867510 -0.144073 32.593719 0.43200181E+03 0.10126758E+05 8.804034 6.881942 0.215327 2.039595 0.999775 29.306886 83.764677 0.635556 0.411119 -1.069037 -0.015768 -0.002916 -0.013302 0.020834 0.007218 0.008926 0.024267 0.000152 -0.053133 -0.032517 0.003495 0.029022 9.855374 10.748790 -0.046766 2.217997 12.307718 2.662864 6.509613 -0.000015 437 C 7.350971 17.843133 5.440991 -0.080847 33.618907 0.43624744E+03 0.10311917E+05 9.231797 7.088988 -0.026477 1.975904 0.999087 29.205306 85.452643 0.599836 0.431983 -1.049683 0.001371 -0.013971 -0.003775 0.014537 -0.006907 -0.009198 0.003951 -0.006840 0.016680 -0.012752 -0.001424 0.014176 10.526992 12.632038 1.615791 3.085341 12.131183 2.675447 6.817755 -0.000027 438 C 6.723330 16.779485 4.755296 0.005217 41.151364 0.43356210E+03 0.10147864E+05 10.365772 6.966286 -0.041892 1.988737 0.999288 27.375137 77.567072 0.623448 0.419742 -1.066086 0.005824 0.025425 0.011174 0.028376 -0.003773 -0.004346 -0.003918 0.007764 -0.001844 -0.008725 0.001768 0.006957 13.079681 18.866684 0.546101 4.861714 12.733483 2.855147 7.638877 -0.000007 439 C 7.422174 15.584177 4.551259 0.104268 35.027539 0.40007451E+03 0.92192538E+04 9.425582 6.781372 -0.111737 1.971833 0.999506 26.786968 76.429301 0.616631 0.431048 -1.054259 0.052547 0.002188 0.021120 0.056674 0.014238 0.001771 -0.013476 0.022566 0.039270 -0.028736 0.009472 0.019263 11.206495 14.252442 -0.957864 2.708964 12.969999 2.737347 6.397045 -0.000031 440 C 3.454339 17.463759 3.642698 0.153229 27.957250 0.32270417E+03 0.70949007E+04 8.143252 6.017576 0.139838 2.043380 0.999815 26.652271 75.928559 0.662056 0.420794 -1.053514 0.033761 -0.035149 0.001909 0.048774 -0.037391 -0.039695 -0.027710 -0.005922 0.030725 -0.071065 0.029103 0.041962 9.779211 14.108752 -3.082146 3.031171 9.523299 0.133794 5.705584 0.000013 441 C 5.382257 16.852579 4.251735 0.083139 39.847850 0.40972039E+03 0.95111326E+04 10.317036 6.848910 -0.185323 1.938115 0.999609 27.482020 79.058743 0.614575 0.429325 -1.053850 -0.013358 0.068098 0.022049 0.072815 0.004916 0.006829 -0.009130 0.043100 0.030684 -0.029686 0.008836 0.020850 13.386107 22.705939 -1.161245 5.756800 9.985324 1.121731 7.467057 -0.000004 442 C 4.808109 15.794367 3.579296 0.066117 38.271696 0.41134192E+03 0.95511669E+04 9.943840 6.828720 0.019791 2.000701 0.999711 27.542354 79.051713 0.620506 0.425116 -1.057228 -0.078708 -0.010642 -0.035930 0.087173 -0.014079 0.007022 -0.002425 0.004069 -0.055765 -0.020177 -0.004449 0.024627 12.565223 16.834586 -4.744531 2.699680 14.339088 1.404930 6.521994 -0.000002 443 C 12.772329 20.225715 0.622486 0.064427 28.107778 0.34529506E+03 0.76913240E+04 8.105070 6.241182 0.212042 2.072500 0.999810 26.728366 75.683028 0.650011 0.423033 -1.056189 -0.042184 -0.020190 -0.024363 0.052733 0.025900 0.005339 -0.000901 0.000753 0.066040 -0.037235 0.013735 0.023500 9.141702 8.471420 -2.252110 1.821896 10.655312 3.174258 8.298376 -0.000003 444 C 13.624120 19.164179 0.347747 -0.134138 31.060784 0.39795903E+03 0.91299803E+04 8.470533 6.568943 0.337784 2.085181 0.999782 28.506128 80.336027 0.656585 0.406615 -1.073076 -0.017567 -0.017495 -0.005101 0.025312 -0.014516 0.015336 0.002792 0.023410 -0.024688 -0.022388 -0.005104 0.027492 9.454160 8.816697 -2.194352 1.644088 11.631097 3.402488 7.914685 0.000006 445 C 5.448200 7.165804 18.624636 -0.087584 33.707031 0.44491229E+03 0.10586779E+05 9.279285 7.194961 -0.140434 1.938119 0.998533 29.551723 87.242828 0.589933 0.436329 -1.045259 -0.017684 0.003681 0.012669 0.022064 -0.004895 -0.006295 -0.016491 0.010251 -0.004737 -0.021746 0.007870 0.013875 10.454232 9.837416 -2.147666 2.104656 12.520366 3.647738 9.004915 -0.000002 446 C 4.215208 7.282267 17.923379 -0.006197 39.009809 0.45314922E+03 0.10712903E+05 9.935423 7.105241 0.060680 2.016806 0.999454 27.687634 78.576431 0.620144 0.417780 -1.068454 0.016280 -0.014548 0.013833 0.025846 -0.006894 -0.001730 0.001563 -0.002020 0.008409 -0.008377 0.001496 0.006881 11.956347 10.908571 -1.799911 3.057739 14.385188 5.148876 10.575282 -0.000003 447 C 3.408910 8.431433 18.265362 0.099210 36.260735 0.40705724E+03 0.94172425E+04 9.638160 6.835532 -0.155213 1.957854 0.999458 26.912489 76.843488 0.615060 0.430448 -1.055027 0.020208 0.026363 0.046019 0.056755 0.014221 0.000538 -0.011649 -0.002024 0.032328 -0.021919 0.002836 0.019084 11.718893 11.730100 -2.468167 3.206234 13.824414 4.128867 9.602164 -0.000015 448 C 0.271537 9.971036 17.347002 0.062839 27.797454 0.34599553E+03 0.76889569E+04 7.952317 6.193160 0.307490 2.099043 0.999826 26.634053 74.632183 0.663016 0.415705 -1.063831 0.050160 -0.019886 -0.002322 0.054008 -0.020879 -0.015965 -0.018694 -0.004349 -0.031410 -0.037702 0.011033 0.026669 8.819314 9.774453 -0.967649 3.022368 9.018525 2.398388 7.664965 -0.000008 449 C -0.318299 9.073660 16.453619 -0.144101 32.593307 0.43200705E+03 0.10126824E+05 8.803716 6.881820 0.215251 2.039562 0.999775 29.306761 83.761714 0.635589 0.411100 -1.069059 0.017457 -0.010535 -0.004125 0.020802 -0.008469 0.022922 0.006266 0.014838 -0.056225 -0.032542 0.003596 0.028946 9.854895 11.510784 -1.627570 3.238850 9.502206 2.364421 8.551697 0.000003 450 C 0.382897 7.932259 16.086660 -0.080787 33.614801 0.43619122E+03 0.10310028E+05 9.230237 7.087947 -0.026459 1.975917 0.999088 29.203295 85.438255 0.599968 0.431912 -1.049750 0.009205 0.004751 0.010229 0.014558 0.013320 -0.000533 0.001377 -0.003771 -0.004126 -0.012913 -0.001258 0.014171 10.525097 12.888877 -3.387658 3.381729 10.202234 1.347735 8.484181 -0.000008 451 C 1.653380 7.715743 16.664957 0.005215 41.145871 0.43351891E+03 0.10146318E+05 10.363830 6.965243 -0.042107 1.988669 0.999289 27.373863 77.554343 0.623606 0.419658 -1.066169 -0.022989 -0.001991 -0.016407 0.028313 0.001652 -0.003383 0.000037 -0.014284 0.002020 -0.008856 0.001841 0.007016 13.076977 15.031558 -5.837219 2.772470 15.214167 3.056177 8.985207 0.000001 452 C 2.150506 8.632752 17.598110 0.104261 35.020992 0.40001054E+03 0.92170447E+04 9.422903 6.779803 -0.111751 1.971837 0.999505 26.784666 76.409765 0.616868 0.430917 -1.054381 -0.035777 0.043087 0.008695 0.056675 -0.010178 -0.015119 -0.017415 0.002139 0.004975 -0.028624 0.009395 0.019229 11.202951 12.007681 -2.658803 3.244537 12.648010 3.462493 8.953163 -0.000014 453 C 3.328875 4.840828 15.516047 0.153224 27.957715 0.32270911E+03 0.70950743E+04 8.143497 6.017763 0.139852 2.043390 0.999816 26.652657 75.931322 0.662019 0.420814 -1.053496 0.003759 0.037131 0.031391 0.048767 0.038544 -0.022263 0.005461 -0.073646 0.075113 -0.071150 0.029216 0.041935 9.779474 8.272237 -3.147499 0.226869 12.612885 4.518915 8.453301 0.000017 454 C 2.477091 6.584546 16.349872 0.083126 39.849738 0.40974415E+03 0.95119148E+04 10.317635 6.849339 -0.185404 1.938087 0.999609 27.482992 79.065013 0.614519 0.429354 -1.053822 -0.045633 -0.030302 -0.047955 0.072803 -0.013809 -0.019057 -0.007591 -0.007773 -0.028352 -0.029617 0.008833 0.020784 13.386767 13.353057 -7.712280 0.262510 18.422493 4.212316 8.384751 0.000002 455 C 3.716356 6.413730 16.930090 0.066161 38.274111 0.41135733E+03 0.95519028E+04 9.945490 6.829669 0.019741 2.000704 0.999711 27.543183 79.063458 0.620332 0.425218 -1.057133 0.060595 -0.062009 -0.008706 0.087136 -0.007213 0.004250 0.018232 -0.021254 0.009044 -0.020266 -0.004504 0.024769 12.567463 10.466729 -2.217887 2.034567 16.065460 6.510359 11.170199 0.000001 456 C 9.230215 14.131608 1.248815 0.064476 28.107150 0.34528504E+03 0.76910138E+04 8.104817 6.240991 0.212136 2.072521 0.999811 26.727893 75.680249 0.650039 0.423020 -1.056201 0.043482 0.019304 0.022806 0.052758 -0.003307 0.009236 0.004633 0.007153 -0.105499 -0.037151 0.013795 0.023356 9.141404 11.568164 0.981386 -1.309377 4.533347 -1.254167 11.322702 -0.000016 457 C 1.827660 3.187000 19.152981 -0.134131 31.060621 0.39795454E+03 0.91298550E+04 8.470474 6.568892 0.337834 2.085195 0.999782 28.506092 80.335929 0.656589 0.406614 -1.073077 0.018284 0.017021 0.004215 0.025333 0.001254 0.012556 -0.001160 0.022551 0.065529 -0.022359 -0.005271 0.027630 9.454083 11.664977 1.576769 -1.696031 4.873351 -1.321253 11.823921 -0.000005 458 C 3.129669 3.407734 18.901297 -0.087624 33.707985 0.44493009E+03 0.10587286E+05 9.279349 7.195012 -0.140410 1.938117 0.998533 29.552262 87.244172 0.589944 0.436317 -1.045268 -0.006194 0.013197 0.016559 0.022062 -0.007538 0.005494 0.000174 -0.031183 0.021737 -0.021939 0.008051 0.013888 10.454312 13.157109 1.678894 -1.459996 5.448753 -1.393410 12.757074 -0.000008 459 C 11.901687 14.598590 0.762738 -0.006125 39.006846 0.45310884E+03 0.10711651E+05 9.934758 7.104852 0.060671 2.016813 0.999453 27.686206 78.569872 0.620174 0.417772 -1.068465 -0.009832 0.010015 -0.021698 0.025841 -0.004777 -0.003715 -0.001241 0.003862 0.014578 -0.008343 0.001451 0.006891 11.955479 16.519518 2.439209 -1.681018 5.582856 -1.553005 13.764065 -0.000007 460 C 11.349517 14.410033 2.084561 0.099222 36.261460 0.40706210E+03 0.94174009E+04 9.638264 6.835533 -0.155104 1.957878 0.999459 26.912902 76.845327 0.615064 0.430443 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-0.012705 -0.001438 0.014144 10.527394 5.413633 -1.291563 1.540393 10.978017 -1.257383 15.190531 -0.000010 477 C -6.268225 12.186289 6.501524 0.005192 41.145405 0.43351847E+03 0.10146305E+05 10.363705 6.965203 -0.041963 1.988711 0.999290 27.373983 77.554673 0.623612 0.419654 -1.066171 -0.004790 0.021635 -0.017746 0.028389 0.002062 0.001334 0.006711 0.002748 -0.012430 -0.008858 0.001786 0.007072 13.076753 5.344965 -1.052056 1.580777 13.290095 1.370475 20.595199 0.000001 478 C -6.104303 10.801858 6.377987 0.104239 35.022306 0.40002914E+03 0.92175940E+04 9.423175 6.779995 -0.111777 1.971816 0.999505 26.785380 76.412666 0.616853 0.430922 -1.054376 -0.001300 -0.016870 -0.054103 0.056687 0.001848 -0.000460 0.003353 0.047564 0.027724 -0.028773 0.009528 0.019244 11.203236 4.846659 -1.107494 1.216831 14.035080 0.594390 14.727969 -0.000014 479 C -6.409536 13.976394 9.529420 0.153206 27.956647 0.32272059E+03 0.70952834E+04 8.142866 6.017610 0.139996 2.043433 0.999816 26.651913 75.925256 0.662080 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-0.827374 -2.737652 8.785887 -3.200342 9.005246 0.000006 485 C -2.382717 11.947624 10.895431 -0.006148 39.007766 0.45311674E+03 0.10711963E+05 9.935148 7.105027 0.060865 2.016873 0.999454 27.686767 78.573813 0.620147 0.417785 -1.068449 -0.019156 0.010504 -0.013817 0.025849 -0.004703 -0.001975 0.001252 0.010214 0.008471 -0.008373 0.001528 0.006845 11.956009 15.129704 -0.307743 -3.834903 10.163319 -4.598974 10.575003 0.000002 486 C -1.030512 11.570483 10.553448 0.099247 36.260459 0.40704389E+03 0.94169316E+04 9.638346 6.835532 -0.154972 1.957925 0.999458 26.912455 76.845381 0.615040 0.430462 -1.055010 0.018158 0.027841 -0.046026 0.056773 0.011679 0.011273 0.003482 -0.016311 0.032346 -0.021943 0.002713 0.019229 11.719198 15.142936 -1.261856 -2.823880 10.412005 -4.399527 9.602652 -0.000009 487 C 1.466834 9.125747 11.471808 0.062806 27.797472 0.34599618E+03 0.76889832E+04 7.952300 6.193084 0.307739 2.099125 0.999826 26.633526 74.631027 0.663032 0.415694 -1.063837 -0.035476 0.040662 0.002349 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4.524190 17.925205 4.280554 -0.400070 41.039375 0.59022761E+03 0.14685978E+05 9.743092 7.714279 0.270473 2.041220 0.999828 31.313801 86.834754 0.651059 0.378096 -1.111909 -0.012125 -0.227967 -0.091053 0.245778 -0.058756 0.030133 -0.107836 0.328741 0.027052 -0.224056 0.038431 0.185626 11.113367 15.674462 -1.529023 3.020406 10.909820 0.990858 6.755819 0.000005 575 N 11.630321 20.413612 -0.022287 -0.235723 39.313075 0.53032293E+03 0.12938092E+05 9.784948 7.574911 -0.322689 1.918465 0.997684 28.530145 80.167958 0.618771 0.405738 -1.084781 0.063852 -0.095769 -0.027498 0.118342 0.038303 0.026482 -0.025141 0.016794 0.064588 -0.065133 0.026494 0.038639 11.282104 10.600383 -0.763944 3.922089 12.307319 3.621208 10.938609 -0.000018 576 N 1.463742 9.762285 17.929527 -0.241863 41.043676 0.54832250E+03 0.13448252E+05 9.998304 7.645276 -0.215773 1.951064 0.998105 28.467776 79.410083 0.624733 0.399744 -1.092150 -0.036047 -0.079068 -0.079185 0.117564 -0.030431 -0.003572 -0.032303 0.027924 -0.029411 -0.050619 0.007208 0.043411 11.613350 13.228102 -3.118296 3.048335 12.721949 2.594346 8.889999 -0.000019 577 N 4.284056 5.250253 16.401938 -0.364499 47.199338 0.63262320E+03 0.16080882E+05 10.966549 8.141733 -0.113147 1.959923 0.997497 30.469550 86.532807 0.613227 0.392934 -1.096831 -0.087601 0.057460 -0.004358 0.104855 -0.001250 0.028417 0.047475 -0.039771 0.007153 -0.054268 -0.008277 0.062544 13.866496 14.679830 -6.471238 0.318937 16.866341 4.024069 10.053318 0.000003 578 N 2.233934 5.588449 15.435355 -0.400072 41.042549 0.59028596E+03 0.14687894E+05 9.743815 7.714861 0.270439 2.041208 0.999828 31.314641 86.840409 0.651005 0.378116 -1.111887 0.185870 0.052845 0.151887 0.245784 -0.088173 -0.145405 0.018597 -0.228857 -0.092635 -0.224059 0.038407 0.185652 11.114113 10.597257 -3.646650 1.218673 13.731137 3.437009 9.013946 0.000015 579 N 10.048763 14.172438 2.289751 -0.235753 39.314841 0.53034257E+03 0.12938687E+05 9.785202 7.575038 -0.322600 1.918486 0.997685 28.530647 80.169648 0.618768 0.405737 -1.084782 0.046338 0.017842 -0.107389 0.118312 -0.001212 0.041506 -0.003885 -0.010485 -0.131791 -0.065101 0.026581 0.038520 11.282459 15.888225 1.777867 0.296219 6.069107 -1.506657 11.890045 -0.000034 580 N 11.644759 14.245889 4.441171 -0.241836 41.044604 0.54831976E+03 0.13448297E+05 9.998770 7.645479 -0.215535 1.951148 0.998104 28.467678 79.412625 0.624692 0.399767 -1.092123 0.113965 0.024004 -0.016214 0.117588 -0.018246 0.014635 -0.006556 -0.047631 0.115196 -0.050785 0.007260 0.043525 11.614101 12.901249 1.792917 0.346583 5.940897 -1.226088 16.000157 -0.000037 581 N 6.235513 3.950257 18.745867 -0.364495 47.196668 0.63258717E+03 0.16079612E+05 10.965886 8.141367 -0.113115 1.959946 0.997496 30.468458 86.526547 0.613261 0.392921 -1.096849 0.005688 0.000470 0.104683 0.104838 0.019307 -0.014430 -0.013137 0.103117 -0.019476 -0.054179 -0.008152 0.062331 13.865562 13.318155 1.148488 -3.524709 6.770232 -1.411719 21.508298 0.000002 582 N 15.392021 15.225311 1.402515 -0.400069 41.039448 0.59022799E+03 0.14685992E+05 9.743107 7.714283 0.270474 2.041221 0.999828 31.313802 86.834801 0.651058 0.378096 -1.111909 -0.210888 -0.035145 -0.121234 0.245778 -0.022243 -0.184904 -0.037278 -0.130312 0.181598 -0.224056 0.038431 0.185625 11.113396 12.400275 1.280416 -2.362999 5.860664 -1.627460 15.079249 0.000008 583 N -5.674485 8.652067 7.316519 -0.235734 39.313809 0.53033783E+03 0.12938611E+05 9.785254 7.575192 -0.322663 1.918473 0.997685 28.530655 80.171178 0.618736 0.405757 -1.084763 0.001391 0.049610 0.107392 0.118305 0.002333 0.017629 -0.037698 0.009678 -0.131778 -0.065034 0.026530 0.038504 11.282367 6.042739 -1.703034 1.519283 15.914285 0.222930 11.890078 -0.000016 584 N -6.137256 10.181232 5.165099 -0.241866 41.043800 0.54832639E+03 0.13448420E+05 9.998479 7.645431 -0.215582 1.951129 0.998105 28.467731 79.411100 0.624709 0.399757 -1.092137 -0.015365 0.115444 0.016213 0.117586 0.000783 0.011137 -0.011474 0.060013 0.115201 -0.050765 0.007221 0.043544 11.613525 5.587268 -0.792952 1.271618 13.254071 0.081488 15.999237 -0.000020 585 N -6.197608 12.741715 10.072943 -0.364503 47.201006 0.63265452E+03 0.16082056E+05 10.967353 8.142404 -0.113185 1.959916 0.997495 30.470116 86.538572 0.613142 0.392980 -1.096788 -0.001451 0.005523 -0.104677 0.104832 -0.017376 0.007701 0.018197 -0.104468 -0.019512 -0.054238 -0.008181 0.062420 13.867392 6.776833 -1.164529 0.156433 13.313673 3.793880 21.511670 0.000004 586 N -6.462880 14.040717 8.203755 -0.400142 41.042697 0.59029795E+03 0.14688194E+05 9.743662 7.714844 0.270396 2.041184 0.999828 31.314970 86.839915 0.651021 0.378107 -1.111899 0.037154 -0.210510 0.121271 0.245767 0.023644 -0.026397 0.186869 0.129327 0.181584 -0.224148 0.038432 0.185716 11.113837 5.782895 -1.059372 0.747112 12.479049 2.769525 15.079568 0.000014 587 N -0.317391 12.223589 9.628557 -0.235732 39.313141 0.53031515E+03 0.12937897E+05 9.785108 7.574932 -0.322614 1.918490 0.997684 28.530124 80.168731 0.618759 0.405746 -1.084772 -0.111553 0.028281 0.027500 0.118322 0.024506 0.032663 -0.016411 -0.061245 0.064533 -0.065179 0.026650 0.038530 11.282346 12.597495 -0.057796 -2.106841 10.310299 -4.905299 10.939243 -0.000015 588 N 0.872615 10.180176 10.889283 -0.241849 41.044562 0.54832418E+03 0.13448522E+05 9.999067 7.645689 -0.215620 1.951122 0.998105 28.467953 79.415468 0.624657 0.399786 -1.092103 -0.062522 -0.060374 0.079205 0.117590 -0.032454 0.029372 0.014289 0.016513 -0.029437 -0.050802 0.007375 0.043427 11.614421 14.739730 -2.584618 -1.430339 11.212628 -3.739109 8.890904 -0.000015 589 N -4.321449 11.335233 12.416872 -0.364483 47.200188 0.63262571E+03 0.16081103E+05 10.967112 8.142056 -0.113307 1.959880 0.997495 30.469645 86.535990 0.613175 0.392964 -1.096801 0.083380 -0.063428 0.004347 0.104854 0.011550 -0.035156 -0.042396 0.032534 0.007171 -0.054016 -0.008309 0.062326 13.867391 20.692741 -4.346548 -3.687996 10.855715 -1.641910 10.053717 0.000005 590 N -3.319215 9.515105 13.383455 -0.400065 41.039469 0.59022799E+03 0.14686000E+05 9.743148 7.714313 0.270455 2.041220 0.999828 31.313356 86.833753 0.651053 0.378099 -1.111906 -0.012130 0.192847 -0.151902 0.245787 0.003353 -0.065913 0.131016 0.288823 -0.092719 -0.224162 0.038558 0.185603 11.113400 15.674166 -1.851203 -2.834370 8.652650 -2.294327 9.013385 0.000019 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000240 The total net atomic charge of the unit cell is 0.000012 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= 450982 The rms potential error without charges in kcal/mol is= 5.29099 The rms potential error with partial charges in kcal/mol is= 1.85248 The RRMSE value at monopole order= 0.35012 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.83312 The RRMSE value at monopole order with cloud penetration is= 0.34646 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85124 The RRMSE value at dipole order= 0.16088 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83278 The RRMSE value at dipole order with cloud penetration= 0.15740 ****************************************************** 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.