176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.497000 0.000000 0.000000 }, { 0.000000 14.528000 0.000000 }, { 0.000000 -7.224039 22.519150 }] Gd 6.088470 0.575806 17.431849 1.994672 Gd 6.088470 -4.147865 16.346876 1.994672 Gd 4.408530 6.728155 5.087301 1.994671 Gd 4.408530 11.451826 6.172274 1.994672 P 3.956634 8.488658 13.969980 0.866675 P 3.956634 2.467284 19.808745 0.866675 P 6.540366 -1.184697 8.549170 0.866675 P 6.540366 4.836677 2.710405 0.866675 H 6.377977 7.105109 14.434775 0.122902 H 6.965809 5.027543 15.218442 0.127811 H 3.107112 4.038874 15.605771 0.122838 H 2.477292 6.131682 14.815349 0.114976 H 1.391902 8.132020 12.673778 0.110033 H 9.690830 8.651692 13.250268 0.123891 H 0.483912 -4.417988 16.770011 0.129100 H 2.658890 -4.928952 16.189017 0.121765 H 3.868145 10.440661 11.935149 0.115847 H 3.851349 10.442396 9.638196 0.122317 H 4.271229 6.462431 9.626937 0.127156 H 4.265981 6.450542 11.932898 0.108604 H 6.377977 3.850832 19.343950 0.122902 H 6.965809 5.928398 18.560283 0.127811 H 3.107112 6.917068 18.172954 0.122838 H 2.477292 4.824259 18.963376 0.114976 H 1.391902 2.823922 21.104947 0.110033 H 9.690830 2.304249 20.528457 0.123891 H 0.483912 0.845930 17.008714 0.129100 H 2.658890 1.356894 17.589708 0.121765 H 3.868145 0.515281 21.843575 0.115847 H 3.851349 7.737584 1.621379 0.122317 H 4.271229 11.717550 1.632638 0.127156 H 4.265981 4.505400 21.845827 0.108604 H 4.119023 0.198852 8.084375 0.122901 H 3.531191 2.276418 7.300708 0.127811 H 7.389888 3.265087 6.913379 0.122838 H 8.019708 1.172279 7.703801 0.114976 H 9.105098 -0.828059 9.845372 0.110034 H 0.806170 -1.347731 9.268882 0.123891 H 10.013088 11.721949 5.749139 0.129100 H 7.838110 12.232913 6.330133 0.121764 H 6.628855 -3.136700 10.584000 0.115847 H 6.645651 -3.138435 12.880954 0.122316 H 6.225771 0.841530 12.892213 0.127155 H 6.231019 0.853419 10.586252 0.108604 H 4.119023 3.453129 3.175200 0.122901 H 3.531191 1.375563 3.958867 0.127811 H 7.389888 0.386893 4.346196 0.122838 H 8.019708 2.479702 3.555774 0.114976 H 9.105098 4.480039 1.414203 0.110034 H 0.806170 4.999712 1.990693 0.123891 H 10.013088 6.458031 5.510436 0.129100 H 7.838110 5.947067 4.929442 0.121764 H 6.628855 6.788680 0.675574 0.115847 H 6.645651 -0.433623 20.897771 0.122316 H 6.225771 -4.413589 20.886512 0.127155 H 6.231019 2.798561 0.673323 0.108604 H 2.760711 -1.786029 16.889362 0.017288 H 7.736289 9.089990 5.629787 0.017288 C 4.365702 6.843099 14.558630 -0.144923 C 5.718766 6.495503 14.673929 -0.076917 C 6.066216 5.252591 15.141876 -0.087761 C 5.093144 4.324169 15.504435 -0.001148 C 3.761075 4.659680 15.374274 -0.094009 C 3.377935 5.913987 14.901147 -0.099569 C 5.452142 3.004256 16.093311 0.555823 C 2.234811 8.818855 14.365867 -0.137678 C 1.207155 8.532264 13.491223 -0.098018 C 10.385732 8.845231 13.838018 -0.102009 C 10.111760 9.450909 15.069365 0.002069 C 0.662361 -4.809093 15.944909 -0.089644 C 1.963989 9.412262 15.599691 -0.074883 C 8.712510 -4.742040 15.457370 0.561915 C 4.046593 8.441325 12.185112 -0.136684 C 3.937425 9.635717 11.473507 -0.078071 C 3.930077 9.638871 10.099163 -0.093294 C 4.039246 8.445460 9.398367 -0.012920 C 4.176756 7.261060 10.091507 -0.089715 C 4.177806 7.255016 11.474858 -0.096000 C 3.988860 8.428482 7.894764 0.656962 C 4.365702 4.112843 19.220095 -0.144923 C 5.718766 4.460438 19.104796 -0.076917 C 6.066216 5.703350 18.636849 -0.087761 C 5.093144 6.631772 18.274290 -0.001148 C 3.761075 6.296261 18.404451 -0.094009 C 3.377935 5.041954 18.877578 -0.099569 C 5.452142 7.951686 17.685414 0.555826 C 2.234811 2.137086 19.412858 -0.137678 C 1.207155 2.423678 20.287502 -0.098018 C 10.385732 2.110710 19.940707 -0.102009 C 10.111760 1.505032 18.709360 0.002069 C 0.662361 1.237035 17.833816 -0.089644 C 1.963989 1.543680 18.179034 -0.074882 C 8.712510 1.169982 18.321355 0.561918 C 4.046593 2.514616 21.593613 -0.136684 C 3.937425 1.320225 22.305218 -0.078071 C 3.930077 8.541109 1.160412 -0.093295 C 4.039246 9.734520 1.861208 -0.012920 C 4.176756 10.918920 1.168068 -0.089715 C 4.177806 3.700926 22.303867 -0.096000 C 3.988860 9.751499 3.364811 0.656963 C 6.131298 0.460862 7.960520 -0.144923 C 4.778234 0.808458 7.845221 -0.076917 C 4.430784 2.051370 7.377274 -0.087761 C 5.403856 2.979792 7.014715 -0.001149 C 6.735925 2.644281 7.144876 -0.094008 C 7.119065 1.389974 7.618003 -0.099569 C 5.044858 4.299705 6.425839 0.555825 C 8.262189 -1.514894 8.153283 -0.137678 C 9.289845 -1.228303 9.027927 -0.098018 C 0.111268 -1.541270 8.681132 -0.102009 C 0.385240 -2.146948 7.449785 0.002069 C 9.834639 12.113054 6.574241 -0.089644 C 8.533011 -2.108301 6.919459 -0.074882 C 1.784490 12.046001 7.061780 0.561917 C 6.450407 -1.137364 10.334038 -0.136684 C 6.559575 -2.331756 11.045643 -0.078071 C 6.566923 -2.334910 12.419987 -0.093295 C 6.457754 -1.141499 13.120783 -0.012920 C 6.320244 0.042901 12.427643 -0.089716 C 6.319194 0.048945 11.044292 -0.096000 C 6.508140 -1.124521 14.624386 0.656962 C 6.131298 3.191118 3.299055 -0.144924 C 4.778234 2.843523 3.414354 -0.076917 C 4.430784 1.600611 3.882301 -0.087761 C 5.403856 0.672189 4.244860 -0.001149 C 6.735925 1.007700 4.114699 -0.094008 C 7.119065 2.262007 3.641572 -0.099570 C 5.044858 -0.647725 4.833736 0.555824 C 8.262189 5.166875 3.106292 -0.137678 C 9.289845 4.880283 2.231648 -0.098018 C 0.111268 5.193251 2.578443 -0.102009 C 0.385240 5.798929 3.809790 0.002069 C 9.834639 6.066926 4.685334 -0.089644 C 8.533011 5.760281 4.340116 -0.074882 C 1.784490 6.133979 4.197795 0.561917 C 6.450407 4.789345 0.925537 -0.136684 C 6.559575 5.983736 0.213932 -0.078071 C 6.566923 -1.237148 21.358738 -0.093295 C 6.457754 -2.430559 20.657942 -0.012920 C 6.320244 -3.614959 21.351082 -0.089716 C 6.319194 3.603035 0.215283 -0.096000 C 6.508140 -2.447538 19.154339 0.656962 C 3.690745 -1.786029 16.889362 0.588266 C 6.806255 9.089990 5.629787 0.588264 O 6.656148 2.786501 16.473209 -0.577101 O 4.569344 2.123413 16.251395 -0.577972 O 7.739438 9.441155 14.730226 -0.561475 O 8.503620 -4.095735 16.537163 -0.554540 O 3.904884 9.526395 7.298682 -0.664819 O 3.999357 7.311505 7.326605 -0.617354 O 4.863260 9.537014 14.551875 -0.736891 O 4.168359 -0.679665 17.044069 -0.584735 O 6.656148 8.169440 17.305516 -0.577104 O 4.569344 8.832528 17.527330 -0.577974 O 7.739438 1.514787 19.048499 -0.561478 O 8.503620 0.523676 17.241562 -0.554543 O 3.904884 8.653586 3.960893 -0.664819 O 3.999357 10.868475 3.932970 -0.617354 O 4.863260 1.418928 19.226850 -0.736891 O 4.168359 -2.892393 16.734656 -0.584735 O 3.840852 4.517460 6.045941 -0.577103 O 5.927656 5.180548 6.267755 -0.577972 O 2.757562 -2.137194 7.788924 -0.561475 O 1.993380 11.399696 5.981987 -0.554540 O 6.592116 -2.222434 15.220468 -0.664818 O 6.497643 -0.007544 15.192545 -0.617354 O 5.633740 -2.233053 7.967275 -0.736892 O 6.328641 7.983626 5.475081 -0.584734 O 3.840852 -0.865479 5.213634 -0.577103 O 5.927656 -1.528567 4.991820 -0.577973 O 2.757562 5.789174 3.470651 -0.561476 O 1.993380 6.780285 5.277588 -0.554541 O 6.592116 -1.349625 18.558257 -0.664818 O 6.497643 -3.564514 18.586180 -0.617354 O 5.633740 5.885033 3.292300 -0.736892 O 6.328641 10.196354 5.784494 -0.584735 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 Gd 6.088470 0.575806 17.431849 1.994672 191.682283 0.43962740E+04 0.16421276E+06 23.268597 19.095899 1.354326 2.149654 0.997716 80.996979 201.295589 0.527178 0.311048 -1.284815 -0.007969 -0.019074 0.015042 0.025566 -0.025580 -0.034037 -0.020320 0.009614 0.130230 -0.061404 0.001817 0.059587 28.651320 25.097661 -2.504706 0.967551 34.530912 0.224966 26.325387 0.005176 2 Gd 6.088470 -4.147865 16.346876 1.994672 191.682300 0.43962744E+04 0.16421278E+06 23.268601 19.095902 1.354324 2.149653 0.997716 80.996985 201.295620 0.527178 0.311048 -1.284815 -0.007968 0.019075 -0.015043 0.025566 0.025580 0.034037 -0.020319 0.009615 0.130230 -0.061404 0.001817 0.059587 28.651325 25.097658 2.504715 -0.967548 34.530929 0.224960 26.325387 0.005177 3 Gd 4.408530 6.728155 5.087301 1.994671 191.682356 0.43962755E+04 0.16421285E+06 23.268615 19.095912 1.354327 2.149653 0.997716 80.997040 201.295818 0.527177 0.311048 -1.284815 0.007969 0.019076 -0.015042 0.025567 -0.025580 -0.034037 -0.020320 0.009614 0.130229 -0.061404 0.001817 0.059586 28.651343 25.097682 -2.504709 0.967548 34.530937 0.224967 26.325410 0.005185 4 Gd 4.408530 11.451826 6.172274 1.994672 191.682317 0.43962748E+04 0.16421279E+06 23.268597 19.095898 1.354325 2.149653 0.997716 80.996978 201.295575 0.527178 0.311047 -1.284815 0.007970 -0.019075 0.015042 0.025566 0.025580 0.034037 -0.020320 0.009615 0.130229 -0.061404 0.001817 0.059587 28.651318 25.097655 2.504710 -0.967544 34.530911 0.224968 26.325389 0.005184 5 P 3.956634 8.488658 13.969980 0.866675 108.333912 0.18696048E+04 0.61693078E+05 17.902168 13.398857 0.029976 1.796326 0.998652 54.453214 170.552323 0.515469 0.360095 -1.132257 0.081915 0.095358 0.043861 0.133142 0.006235 -0.012260 -0.002401 -0.005429 -0.058186 -0.024213 0.005419 0.018795 22.856152 21.539210 -1.276395 1.427063 21.165609 -2.285539 25.863636 0.000090 6 P 3.956634 2.467284 19.808745 0.866675 108.333924 0.18696051E+04 0.61693090E+05 17.902170 13.398859 0.029975 1.796326 0.998652 54.453219 170.552351 0.515469 0.360095 -1.132257 0.081915 -0.095358 -0.043861 0.133142 -0.006235 0.012260 -0.002401 -0.005429 -0.058186 -0.024213 0.005419 0.018795 22.856157 21.539212 1.276401 -1.427065 21.165615 -2.285550 25.863643 0.000090 7 P 6.540366 -1.184697 8.549170 0.866675 108.333892 0.18696041E+04 0.61693049E+05 17.902168 13.398856 0.029975 1.796326 0.998652 54.453202 170.552293 0.515469 0.360095 -1.132257 -0.081915 -0.095358 -0.043861 0.133142 0.006235 -0.012260 -0.002401 -0.005429 -0.058185 -0.024213 0.005419 0.018794 22.856152 21.539213 -1.276396 1.427064 21.165606 -2.285534 25.863637 0.000091 8 P 6.540366 4.836677 2.710405 0.866675 108.333885 0.18696043E+04 0.61693055E+05 17.902167 13.398856 0.029975 1.796326 0.998652 54.453205 170.552300 0.515469 0.360095 -1.132257 -0.081915 0.095358 0.043861 0.133142 -0.006235 0.012260 -0.002401 -0.005429 -0.058186 -0.024213 0.005419 0.018794 22.856151 21.539209 1.276401 -1.427063 21.165606 -2.285543 25.863638 0.000091 9 H 6.377977 7.105109 14.434775 0.122902 1.095091 0.78766278E+01 0.77114000E+02 1.764735 1.648499 -1.068095 2.383224 0.997040 3.468556 9.732878 0.483554 1.293803 -0.706193 0.033735 0.025343 -0.008237 0.042990 0.000062 -0.002721 -0.010751 0.012433 -0.031996 -0.017759 0.005656 0.012104 1.836549 1.928116 0.494907 -0.149205 2.077231 -0.237727 1.504301 0.000119 10 H 6.965809 5.027543 15.218442 0.127811 1.058224 0.77318973E+01 0.73915112E+02 1.611089 1.548424 -0.815019 2.503493 0.999637 3.111396 8.103230 0.550978 1.162853 -0.739335 0.040157 -0.007235 0.004872 0.041094 0.002104 -0.001859 -0.002902 0.017317 -0.042734 -0.014938 -0.001255 0.016193 1.620957 2.020793 -0.218104 0.041742 1.520784 -0.083694 1.321295 0.000223 11 H 3.107112 4.038874 15.605771 0.122838 1.075170 0.78269761E+01 0.75396491E+02 1.650693 1.573804 -0.874801 2.470334 0.999181 3.230863 8.573413 0.535810 1.186693 -0.732243 -0.029902 -0.026207 0.008685 0.040699 0.005516 -0.000381 -0.004828 0.014912 -0.041776 -0.015543 -0.000814 0.016357 1.678694 1.709274 0.351328 -0.133977 1.902296 -0.247784 1.424513 0.000248 12 H 2.477292 6.131682 14.815349 0.114976 1.111843 0.81339227E+01 0.79188482E+02 1.693868 1.608597 -0.926746 2.436626 0.998952 3.302863 8.839493 0.527373 1.192960 -0.730558 -0.040757 0.002150 -0.000061 0.040813 0.005454 -0.003099 -0.004936 0.019386 -0.034424 -0.013925 -0.003573 0.017498 1.727611 2.191352 -0.334291 0.136993 1.609171 -0.132440 1.382311 0.000003 13 H 1.391902 8.132020 12.673778 0.110033 1.179542 0.86635599E+01 0.85577070E+02 1.754901 1.654153 -0.950422 2.422946 0.998800 3.353871 9.004011 0.523551 1.184367 -0.732807 0.000048 -0.017090 -0.038040 0.041702 -0.000962 0.007295 0.011426 0.010680 0.034204 -0.016742 -0.001653 0.018396 1.794942 1.688027 -0.144681 -0.298498 1.503863 0.327708 2.192936 0.000008 14 H 9.690830 8.651692 13.250268 0.123891 1.088658 0.77358007E+01 0.73599732E+02 1.604075 1.517231 -0.911474 2.452636 0.998891 3.121818 7.981996 0.576907 1.115911 -0.750665 -0.029009 -0.008825 -0.026882 0.040522 0.000450 0.006681 0.011406 0.013574 0.027584 -0.016756 -0.000214 0.016970 1.635629 2.009619 0.068400 0.335278 1.296279 0.094872 1.600990 0.000372 15 H 0.483912 -4.417988 16.770011 0.129100 1.084783 0.78555232E+01 0.75329312E+02 1.631593 1.554831 -0.863310 2.480832 0.999372 3.124965 8.127854 0.553470 1.154045 -0.741391 -0.005947 0.016330 0.036785 0.040684 0.000220 0.004553 0.010062 0.011536 0.036638 -0.015647 -0.001315 0.016963 1.649058 1.596591 -0.107078 -0.165180 1.460776 0.327901 1.889808 0.000410 16 H 2.658890 -4.928952 16.189017 0.121765 1.067019 0.74273276E+01 0.72179733E+02 1.764014 1.618938 -1.367052 2.231223 0.994335 3.714137 10.633822 0.476282 1.323303 -0.697122 0.025492 0.009306 0.030370 0.040728 -0.002925 0.001399 0.009388 0.012472 0.038143 -0.016334 0.000506 0.015827 1.859932 2.286594 0.117027 0.516048 1.520402 0.135137 1.772800 0.000206 17 H 3.868145 10.440661 11.935149 0.115847 1.139502 0.85008777E+01 0.83875398E+02 1.745600 1.664309 -0.845545 2.482892 0.999242 3.314685 8.999295 0.508042 1.221899 -0.724494 -0.002733 0.037172 0.018171 0.041466 -0.007282 -0.000248 0.003152 -0.029905 0.015066 -0.019151 0.004059 0.015092 1.775712 1.426351 0.040547 -0.027982 2.063966 0.351676 1.836818 0.000001 18 H 3.851349 10.442396 9.638196 0.122317 1.039409 0.73708659E+01 0.71215618E+02 1.714786 1.600130 -1.224883 2.304683 0.995213 3.562979 10.042391 0.486661 1.302636 -0.702612 -0.003465 0.036147 -0.016861 0.040036 -0.002732 0.000610 0.001896 -0.027432 -0.007730 -0.012760 -0.002699 0.015459 1.780978 1.372067 -0.033109 0.062127 2.087688 -0.464084 1.883179 0.000030 19 H 4.271229 6.462431 9.626937 0.127156 1.030537 0.71822742E+01 0.67604610E+02 1.594961 1.498544 -0.849713 2.486242 0.999536 3.129079 8.164166 0.554988 1.172488 -0.735652 0.004356 -0.035588 -0.019809 0.040962 -0.003879 -0.000617 0.002870 -0.030076 -0.004270 -0.014823 -0.001890 0.016713 1.637121 1.226682 -0.097389 -0.058537 1.923174 0.401800 1.761507 0.000062 20 H 4.265981 6.450542 11.932898 0.108604 1.166745 0.84106896E+01 0.82499763E+02 1.739993 1.626397 -1.014469 2.390557 0.998392 3.371817 9.032531 0.529459 1.179378 -0.733283 0.006290 -0.038849 0.011160 0.040907 -0.004311 -0.000425 0.000085 -0.034674 -0.011548 -0.015954 -0.003836 0.019790 1.798354 1.330124 -0.108661 0.061643 2.073837 -0.497007 1.991101 0.000030 21 H 6.377977 3.850832 19.343950 0.122902 1.095093 0.78766465E+01 0.77114228E+02 1.764737 1.648501 -1.068099 2.383222 0.997040 3.468560 9.732892 0.483554 1.293803 -0.706193 0.033735 -0.025343 0.008237 0.042990 -0.000062 0.002721 -0.010751 0.012433 -0.031995 -0.017759 0.005656 0.012104 1.836552 1.928119 -0.494908 0.149205 2.077233 -0.237727 1.504302 0.000119 22 H 6.965809 5.928398 18.560283 0.127811 1.058226 0.77319123E+01 0.73915289E+02 1.611090 1.548425 -0.815023 2.503491 0.999637 3.111399 8.103239 0.550978 1.162853 -0.739335 0.040158 0.007234 -0.004872 0.041094 -0.002105 0.001859 -0.002901 0.017317 -0.042734 -0.014938 -0.001255 0.016193 1.620959 2.020795 0.218104 -0.041742 1.520785 -0.083694 1.321296 0.000224 23 H 3.107112 6.917068 18.172954 0.122838 1.075173 0.78269984E+01 0.75396752E+02 1.650695 1.573805 -0.874804 2.470332 0.999181 3.230867 8.573424 0.535810 1.186692 -0.732243 -0.029902 0.026207 -0.008685 0.040698 -0.005516 0.000381 -0.004828 0.014912 -0.041776 -0.015543 -0.000815 0.016357 1.678696 1.709275 -0.351329 0.133977 1.902299 -0.247785 1.424515 0.000249 24 H 2.477292 4.824259 18.963376 0.114976 1.111843 0.81339190E+01 0.79188437E+02 1.693868 1.608597 -0.926746 2.436626 0.998952 3.302862 8.839490 0.527373 1.192960 -0.730558 -0.040757 -0.002150 0.000061 0.040813 -0.005454 0.003099 -0.004936 0.019386 -0.034424 -0.013925 -0.003573 0.017498 1.727611 2.191352 0.334291 -0.136993 1.609171 -0.132440 1.382310 0.000003 25 H 1.391902 2.823922 21.104947 0.110033 1.179541 0.86635506E+01 0.85576947E+02 1.754899 1.654152 -0.950421 2.422946 0.998800 3.353870 9.004004 0.523551 1.184366 -0.732807 0.000048 0.017090 0.038040 0.041703 0.000962 -0.007295 0.011426 0.010680 0.034204 -0.016742 -0.001653 0.018396 1.794940 1.688025 0.144681 0.298497 1.503861 0.327708 2.192934 0.000009 26 H 9.690830 2.304249 20.528457 0.123891 1.088662 0.77358379E+01 0.73600174E+02 1.604079 1.517235 -0.911482 2.452632 0.998891 3.121825 7.982019 0.576906 1.115910 -0.750665 -0.029008 0.008825 0.026882 0.040522 -0.000450 -0.006681 0.011406 0.013573 0.027585 -0.016756 -0.000215 0.016970 1.635633 2.009624 -0.068400 -0.335280 1.296282 0.094872 1.600994 0.000372 27 H 0.483912 0.845930 17.008714 0.129100 1.084787 0.78555582E+01 0.75329727E+02 1.631596 1.554834 -0.863317 2.480829 0.999372 3.124972 8.127875 0.553470 1.154044 -0.741392 -0.005947 -0.016330 -0.036785 0.040684 -0.000220 -0.004554 0.010062 0.011536 0.036639 -0.015647 -0.001316 0.016963 1.649062 1.596594 0.107079 0.165180 1.460779 0.327902 1.889812 0.000411 28 H 2.658890 1.356894 17.589708 0.121765 1.067017 0.74273089E+01 0.72179503E+02 1.764011 1.618936 -1.367049 2.231225 0.994335 3.714132 10.633803 0.476282 1.323303 -0.697122 0.025492 -0.009306 -0.030370 0.040728 0.002925 -0.001399 0.009388 0.012471 0.038144 -0.016334 0.000506 0.015828 1.859929 2.286590 -0.117027 -0.516047 1.520400 0.135137 1.772798 0.000205 29 H 3.868145 0.515281 21.843575 0.115847 1.139502 0.85008822E+01 0.83875456E+02 1.745601 1.664310 -0.845545 2.482892 0.999242 3.314685 8.999297 0.508042 1.221900 -0.724493 -0.002733 -0.037172 -0.018171 0.041466 0.007282 0.000248 0.003152 -0.029905 0.015066 -0.019151 0.004059 0.015092 1.775713 1.426352 -0.040547 0.027982 2.063967 0.351676 1.836819 0.000001 30 H 3.851349 7.737584 1.621379 0.122317 1.039409 0.73708653E+01 0.71215613E+02 1.714786 1.600130 -1.224883 2.304683 0.995213 3.562979 10.042392 0.486661 1.302636 -0.702612 -0.003465 -0.036147 0.016861 0.040036 0.002732 -0.000610 0.001896 -0.027432 -0.007730 -0.012760 -0.002699 0.015459 1.780979 1.372068 0.033109 -0.062127 2.087689 -0.464084 1.883179 0.000030 31 H 4.271229 11.717550 1.632638 0.127156 1.030538 0.71822832E+01 0.67604713E+02 1.594962 1.498545 -0.849714 2.486242 0.999536 3.129080 8.164169 0.554988 1.172488 -0.735652 0.004356 0.035588 0.019809 0.040962 0.003879 0.000617 0.002870 -0.030076 -0.004270 -0.014823 -0.001890 0.016713 1.637122 1.226683 0.097389 0.058537 1.923175 0.401800 1.761507 0.000063 32 H 4.265981 4.505400 21.845827 0.108604 1.166745 0.84106896E+01 0.82499766E+02 1.739993 1.626398 -1.014469 2.390557 0.998392 3.371817 9.032532 0.529458 1.179378 -0.733283 0.006290 0.038849 -0.011160 0.040907 0.004311 0.000425 0.000085 -0.034674 -0.011548 -0.015954 -0.003836 0.019790 1.798354 1.330124 0.108661 -0.061643 2.073837 -0.497008 1.991101 0.000030 33 H 4.119023 0.198852 8.084375 0.122901 1.095093 0.78766460E+01 0.77114211E+02 1.764737 1.648500 -1.068098 2.383223 0.997040 3.468559 9.732884 0.483554 1.293802 -0.706193 -0.033735 -0.025343 0.008237 0.042990 0.000062 -0.002721 -0.010751 0.012433 -0.031996 -0.017759 0.005656 0.012104 1.836551 1.928118 0.494907 -0.149205 2.077232 -0.237727 1.504302 0.000120 34 H 3.531191 2.276418 7.300708 0.127811 1.058221 0.77318706E+01 0.73914752E+02 1.611082 1.548418 -0.815023 2.503491 0.999637 3.111393 8.103202 0.550981 1.162848 -0.739336 -0.040157 0.007234 -0.004872 0.041094 0.002105 -0.001859 -0.002901 0.017317 -0.042734 -0.014938 -0.001255 0.016193 1.620950 2.020783 -0.218102 0.041742 1.520778 -0.083694 1.321290 0.000222 35 H 7.389888 3.265087 6.913379 0.122838 1.075168 0.78269442E+01 0.75396036E+02 1.650683 1.573795 -0.874804 2.470332 0.999181 3.230858 8.573365 0.535815 1.186684 -0.732245 0.029902 0.026207 -0.008685 0.040698 0.005516 -0.000381 -0.004828 0.014912 -0.041775 -0.015543 -0.000815 0.016357 1.678684 1.709263 0.351325 -0.133976 1.902283 -0.247782 1.424505 0.000247 36 H 8.019708 1.172279 7.703801 0.114976 1.111838 0.81338679E+01 0.79187744E+02 1.693856 1.608586 -0.926745 2.436626 0.998952 3.302853 8.839429 0.527378 1.192952 -0.730560 0.040757 -0.002150 0.000061 0.040813 0.005454 -0.003099 -0.004936 0.019386 -0.034424 -0.013925 -0.003573 0.017498 1.727598 2.191334 -0.334287 0.136992 1.609159 -0.132438 1.382302 0.000001 37 H 9.105098 -0.828059 9.845372 0.110034 1.179539 0.86635266E+01 0.85576628E+02 1.754895 1.654148 -0.950421 2.422946 0.998800 3.353866 9.003981 0.523553 1.184364 -0.732808 -0.000048 0.017090 0.038040 0.041702 -0.000962 0.007296 0.011426 0.010680 0.034204 -0.016742 -0.001653 0.018396 1.794935 1.688020 -0.144680 -0.298496 1.503858 0.327706 2.192927 0.000011 38 H 0.806170 -1.347731 9.268882 0.123891 1.088663 0.77358427E+01 0.73600235E+02 1.604080 1.517235 -0.911481 2.452632 0.998891 3.121825 7.982021 0.576906 1.115911 -0.750665 0.029008 0.008825 0.026882 0.040522 0.000450 0.006681 0.011406 0.013574 0.027584 -0.016756 -0.000214 0.016970 1.635634 2.009625 0.068400 0.335280 1.296283 0.094872 1.600995 0.000374 39 H 10.013088 11.721949 5.749139 0.129100 1.084786 0.78555493E+01 0.75329622E+02 1.631595 1.554833 -0.863314 2.480830 0.999372 3.124970 8.127869 0.553470 1.154044 -0.741391 0.005947 -0.016330 -0.036785 0.040684 0.000220 0.004553 0.010062 0.011536 0.036638 -0.015647 -0.001315 0.016963 1.649061 1.596593 -0.107079 -0.165180 1.460778 0.327902 1.889811 0.000407 40 H 7.838110 12.232913 6.330133 0.121764 1.067016 0.74273001E+01 0.72179398E+02 1.764011 1.618936 -1.367049 2.231225 0.994335 3.714130 10.633797 0.476282 1.323304 -0.697122 -0.025492 -0.009306 -0.030370 0.040728 -0.002925 0.001399 0.009388 0.012471 0.038144 -0.016334 0.000506 0.015827 1.859929 2.286589 0.117027 0.516047 1.520399 0.135137 1.772797 0.000206 41 H 6.628855 -3.136700 10.584000 0.115847 1.139501 0.85008665E+01 0.83875247E+02 1.745598 1.664307 -0.845545 2.482892 0.999242 3.314683 8.999283 0.508043 1.221898 -0.724494 0.002733 -0.037172 -0.018171 0.041466 -0.007282 -0.000248 0.003152 -0.029905 0.015066 -0.019151 0.004059 0.015092 1.775709 1.426350 0.040547 -0.027982 2.063963 0.351675 1.836816 0.000000 42 H 6.645651 -3.138435 12.880954 0.122316 1.039409 0.73708687E+01 0.71215643E+02 1.714785 1.600129 -1.224884 2.304683 0.995213 3.562979 10.042387 0.486661 1.302635 -0.702612 0.003465 -0.036147 0.016861 0.040036 -0.002732 0.000610 0.001896 -0.027432 -0.007730 -0.012760 -0.002699 0.015459 1.780978 1.372067 -0.033109 0.062127 2.087688 -0.464084 1.883179 0.000030 43 H 6.225771 0.841530 12.892213 0.127155 1.030539 0.71822887E+01 0.67604796E+02 1.594964 1.498547 -0.849715 2.486242 0.999536 3.129082 8.164183 0.554986 1.172490 -0.735651 -0.004356 0.035588 0.019809 0.040962 -0.003879 -0.000617 0.002870 -0.030076 -0.004270 -0.014823 -0.001890 0.016713 1.637125 1.226685 -0.097390 -0.058537 1.923179 0.401801 1.761511 0.000063 44 H 6.231019 0.853419 10.586252 0.108604 1.166743 0.84106702E+01 0.82499507E+02 1.739989 1.626394 -1.014468 2.390557 0.998392 3.371813 9.032510 0.529460 1.179376 -0.733284 -0.006290 0.038849 -0.011160 0.040907 -0.004311 -0.000425 0.000085 -0.034674 -0.011548 -0.015954 -0.003836 0.019790 1.798350 1.330122 -0.108661 0.061643 2.073832 -0.497006 1.991096 0.000030 45 H 4.119023 3.453129 3.175200 0.122901 1.095095 0.78766578E+01 0.77114358E+02 1.764738 1.648501 -1.068099 2.383222 0.997040 3.468562 9.732895 0.483554 1.293802 -0.706193 -0.033735 0.025343 -0.008237 0.042990 -0.000062 0.002721 -0.010751 0.012433 -0.031996 -0.017759 0.005656 0.012104 1.836552 1.928120 -0.494908 0.149206 2.077234 -0.237727 1.504303 0.000120 46 H 3.531191 1.375563 3.958867 0.127811 1.058220 0.77318539E+01 0.73914552E+02 1.611080 1.548416 -0.815019 2.503493 0.999637 3.111390 8.103192 0.550981 1.162848 -0.739336 -0.040157 -0.007235 0.004872 0.041094 -0.002104 0.001859 -0.002902 0.017317 -0.042734 -0.014938 -0.001255 0.016193 1.620949 2.020781 0.218102 -0.041742 1.520776 -0.083693 1.321289 0.000222 47 H 7.389888 0.386893 4.346196 0.122838 1.075166 0.78269345E+01 0.75395919E+02 1.650682 1.573794 -0.874801 2.470334 0.999181 3.230855 8.573356 0.535815 1.186685 -0.732245 0.029902 -0.026207 0.008685 0.040698 -0.005516 0.000381 -0.004828 0.014912 -0.041776 -0.015543 -0.000814 0.016357 1.678683 1.709262 -0.351325 0.133976 1.902283 -0.247781 1.424505 0.000247 48 H 8.019708 2.479702 3.555774 0.114976 1.111838 0.81338742E+01 0.79187828E+02 1.693857 1.608588 -0.926745 2.436626 0.998952 3.302854 8.839436 0.527378 1.192953 -0.730560 0.040757 0.002150 -0.000061 0.040813 -0.005454 0.003099 -0.004936 0.019386 -0.034424 -0.013925 -0.003573 0.017498 1.727600 2.191336 0.334288 -0.136992 1.609161 -0.132438 1.382303 0.000002 49 H 9.105098 4.480039 1.414203 0.110034 1.179539 0.86635276E+01 0.85576647E+02 1.754895 1.654148 -0.950420 2.422946 0.998800 3.353866 9.003984 0.523552 1.184364 -0.732808 -0.000048 -0.017090 -0.038040 0.041702 0.000962 -0.007296 0.011426 0.010680 0.034204 -0.016742 -0.001653 0.018396 1.794936 1.688021 0.144680 0.298496 1.503858 0.327707 2.192928 0.000011 50 H 0.806170 4.999712 1.990693 0.123891 1.088663 0.77358453E+01 0.73600271E+02 1.604080 1.517236 -0.911482 2.452632 0.998891 3.121825 7.982023 0.576906 1.115912 -0.750665 0.029008 -0.008825 -0.026882 0.040522 -0.000450 -0.006681 0.011406 0.013573 0.027584 -0.016756 -0.000214 0.016970 1.635635 2.009626 -0.068400 -0.335280 1.296283 0.094872 1.600996 0.000374 51 H 10.013088 6.458031 5.510436 0.129100 1.084786 0.78555508E+01 0.75329643E+02 1.631596 1.554834 -0.863315 2.480830 0.999372 3.124970 8.127871 0.553470 1.154045 -0.741391 0.005947 0.016330 0.036785 0.040684 -0.000220 -0.004554 0.010062 0.011536 0.036638 -0.015647 -0.001315 0.016963 1.649061 1.596594 0.107079 0.165181 1.460779 0.327902 1.889812 0.000407 52 H 7.838110 5.947067 4.929442 0.121764 1.067019 0.74273199E+01 0.72179639E+02 1.764013 1.618938 -1.367052 2.231223 0.994335 3.714135 10.633815 0.476282 1.323303 -0.697122 -0.025492 0.009306 0.030370 0.040728 0.002925 -0.001399 0.009388 0.012472 0.038143 -0.016334 0.000506 0.015827 1.859931 2.286593 -0.117027 -0.516048 1.520401 0.135137 1.772800 0.000206 53 H 6.628855 6.788680 0.675574 0.115847 1.139500 0.85008649E+01 0.83875233E+02 1.745598 1.664307 -0.845545 2.482892 0.999242 3.314683 8.999285 0.508043 1.221899 -0.724494 0.002733 0.037172 0.018171 0.041466 0.007282 0.000248 0.003152 -0.029905 0.015066 -0.019151 0.004059 0.015092 1.775710 1.426350 -0.040547 0.027982 2.063964 0.351675 1.836816 0.000000 54 H 6.645651 -0.433623 20.897771 0.122316 1.039409 0.73708699E+01 0.71215663E+02 1.714786 1.600130 -1.224883 2.304683 0.995213 3.562980 10.042393 0.486661 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0.88286362E+02 1.711523 1.596635 -0.699955 2.507306 0.999775 3.408307 8.685257 0.586534 1.063362 -0.764252 -0.052404 -0.000000 0.000000 0.052404 0.000000 -0.000000 -0.000679 -0.005147 -0.023425 -0.007841 0.001331 0.006510 1.747246 2.422018 -0.000000 0.000000 1.514267 0.079834 1.305453 0.012121 58 H 7.736289 9.089990 5.629787 0.017288 1.248133 0.89900358E+01 0.88286302E+02 1.711527 1.596639 -0.699959 2.507305 0.999775 3.408302 8.685261 0.586531 1.063367 -0.764251 0.052404 -0.000000 0.000000 0.052404 -0.000000 0.000000 -0.000679 -0.005147 -0.023425 -0.007841 0.001331 0.006510 1.747250 2.422024 0.000000 -0.000000 1.514271 0.079835 1.305455 0.012121 59 C 4.365702 6.843099 14.558630 -0.144923 39.819804 0.58278179E+03 0.14710746E+05 10.307978 8.167892 -0.305102 1.883609 0.997065 30.542901 90.342795 0.565239 0.429285 -1.058424 0.026417 -0.064987 0.032651 0.077377 0.005838 0.001822 0.003596 -0.022428 0.052536 -0.021420 0.002838 0.018582 12.435703 11.484998 -1.711252 1.039633 17.015095 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0.691959 0.361652 -1.136656 0.038700 0.015888 0.057028 0.070727 0.003300 -0.009176 0.029354 0.048581 -0.235374 -0.087544 0.023389 0.064156 12.174057 5.932366 0.597375 0.497306 15.577666 7.271588 15.012141 0.016765 175 O 5.633740 5.885033 3.292300 -0.736892 49.278687 0.79658848E+03 0.21147982E+05 10.878178 8.900945 -0.225325 1.944318 0.994296 30.923095 85.691399 0.618588 0.372966 -1.127079 0.012657 0.000091 -0.055337 0.056766 -0.017614 0.002661 0.014592 0.003455 -0.066482 -0.029993 -0.000067 0.030060 12.897312 13.289959 -5.359011 -3.952489 13.532415 3.446634 11.869562 0.001094 176 O 6.328641 10.196354 5.784494 -0.584735 38.692313 0.54358516E+03 0.13090878E+05 9.073023 7.244004 0.297160 2.142063 0.997014 27.677937 72.588933 0.702561 0.362010 -1.137716 0.065473 -0.061197 -0.022681 0.092446 -0.019552 -0.008953 -0.013375 -0.098709 0.165878 -0.081674 0.021674 0.060000 10.603624 7.971528 -3.027739 -0.420400 17.262410 2.724875 6.576934 0.041106 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.806573 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= 212188 The rms potential error without charges in kcal/mol is= 3.99562 The rms potential error with partial charges in kcal/mol is= 0.95831 The RRMSE value at monopole order= 0.23984 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95153 The RRMSE value at monopole order with cloud penetration is= 0.23814 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38058 The RRMSE value at dipole order= 0.09525 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36839 The RRMSE value at dipole order with cloud penetration= 0.09220 ****************************************************** 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.