336 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.015100 0.000000 0.000000 }, { 8.507550 14.735509 0.000000 }, { 8.507573 4.911849 18.744235 }] Gd 10.708644 5.178659 16.810205 2.055441 Gd 16.145649 17.607766 16.810205 2.056370 Gd 24.191069 6.684628 16.810205 2.057365 Gd 16.145642 11.863271 11.306148 2.057360 Gd 15.683512 8.050900 11.306148 2.055444 Gd 19.216187 9.556869 11.306148 2.056372 Gd 23.321579 14.468699 1.934030 2.055441 Gd 17.884574 2.039592 1.934030 2.056370 Gd 9.839154 12.962730 1.934030 2.057365 Gd 17.884581 7.784087 7.438087 2.057360 Gd 18.346711 11.596458 7.438087 2.055444 Gd 14.814036 10.090489 7.438087 2.056372 Gd 12.983645 6.982725 14.058176 1.864623 Gd 16.570513 14.735519 14.058176 1.864959 Gd 21.491195 7.752803 14.058176 1.865018 Gd 21.046578 12.664633 4.686059 1.864623 Gd 17.459710 4.911840 4.686059 1.864959 Gd 12.539028 11.894555 4.686059 1.865018 H 5.100277 4.395603 0.972826 0.112172 H 15.209820 10.275574 18.356229 0.115068 H 15.226833 9.715623 16.118168 0.085635 H 10.167389 9.814349 13.244676 0.121911 H 25.698771 11.002030 11.900715 0.119980 H 23.468942 10.455343 11.945701 0.085789 H 9.764116 8.120740 0.972826 0.113030 H 18.309121 11.161178 18.356229 0.114425 H 17.815680 11.426416 16.118168 0.084748 H 20.430898 15.758653 13.244676 0.122539 H 22.201317 16.449748 11.900715 0.120448 H 14.335236 3.918671 11.945701 0.086631 H 10.658260 2.219168 0.972826 0.112693 H 17.526426 8.034303 18.356229 0.115297 H 18.002846 8.329012 16.118168 0.084816 H 20.447062 3.898042 13.244676 0.122179 H 28.667906 16.754773 11.900715 0.121577 H 13.241165 15.097028 11.945701 0.085631 H 18.271675 16.438448 8.399292 0.112692 H 9.801560 3.574350 9.760123 0.115296 H 9.308125 3.309112 11.998185 0.084816 H 20.430900 13.712384 14.871676 0.122179 H 22.201322 13.021289 16.215638 0.121576 H 22.842792 10.816857 16.170652 0.085631 H 10.658269 7.604511 8.399292 0.112173 H 9.018866 6.701225 9.760123 0.115069 H 9.495291 6.406516 11.998185 0.085635 H 11.939514 10.837486 14.871676 0.121910 H 28.667911 12.716264 16.215638 0.119985 H 13.241171 14.374009 16.170652 0.085792 H 22.115387 5.428076 8.399292 0.113030 H 6.702260 4.459954 9.760123 0.114424 H 6.719278 5.019905 11.998185 0.084748 H 18.674941 4.921179 14.871676 0.122540 H 25.698776 18.469007 16.215638 0.120444 H 14.961397 4.280185 16.170652 0.086628 H 28.929946 15.251755 17.771409 0.112172 H 18.820403 9.371784 0.388006 0.115068 H 18.803390 9.931735 2.626067 0.085635 H 23.862834 9.833009 5.499559 0.121911 H 8.331452 8.645328 6.843520 0.119980 H 10.561281 9.192015 6.798534 0.085788 H 24.266107 11.526618 17.771409 0.113030 H 15.721102 8.486180 0.388006 0.114425 H 16.214543 8.220942 2.626067 0.084748 H 13.599325 3.888705 5.499559 0.122539 H 11.828906 3.197610 6.843520 0.120448 H 19.694987 15.728687 6.798534 0.086631 H 23.371963 17.428190 17.771409 0.112693 H 16.503797 11.613055 0.388006 0.115297 H 16.027377 11.318346 2.626067 0.084817 H 13.583161 15.749316 5.499559 0.122179 H 5.362317 2.892585 6.843520 0.121577 H 20.789058 4.550330 6.798534 0.085631 H 15.758548 3.208910 10.344943 0.112692 H 24.228663 16.073008 8.984112 0.115297 H 24.722098 16.338246 6.746050 0.084816 H 13.599323 5.934974 3.872559 0.122179 H 11.828901 6.626069 2.528597 0.121576 H 11.187431 8.830501 2.573583 0.085631 H 23.371954 12.042847 10.344943 0.112173 H 25.011357 12.946133 8.984112 0.115069 H 24.534932 13.240842 6.746050 0.085635 H 22.090709 8.809872 3.872559 0.121910 H 5.362312 6.931094 2.528597 0.119985 H 20.789052 5.273349 2.573583 0.085792 H 11.914836 14.219282 10.344943 0.113030 H 27.327963 15.187404 8.984112 0.114424 H 27.310945 14.627453 6.746050 0.084748 H 15.355282 14.726179 3.872559 0.122541 H 8.331447 1.178351 2.528597 0.120444 H 19.068826 15.367173 2.573583 0.086628 H 0.000000 0.000000 0.000000 0.386881 H 17.015111 9.823679 9.372118 0.386881 C 13.096543 7.584869 17.034198 0.497979 C 12.898319 7.990097 18.366914 -0.201985 C 5.191307 4.111207 0.095033 -0.037829 C 14.625351 9.631632 18.022769 -0.199482 C 14.660231 9.255876 16.694553 0.136692 C 3.296676 2.521246 0.468981 0.638876 C 24.447313 8.245018 13.966142 0.485152 C 25.821282 8.561831 14.047679 -0.214406 C 26.278987 9.596264 13.245801 -0.023008 C 25.396754 10.307988 12.440549 -0.204409 C 24.066173 9.963177 12.463042 0.147400 C 9.772641 7.816215 14.894544 0.694320 C 17.035539 14.336679 17.034198 0.498555 C 17.485590 14.305736 18.366914 -0.203450 C 9.472306 8.184102 0.095033 -0.038125 C 18.043685 11.989313 18.022769 -0.199340 C 17.700829 12.146983 16.694553 0.137472 C 9.042675 10.619882 0.468981 0.641399 C 11.931856 4.176544 13.966142 0.484573 C 20.026790 17.563754 14.047679 -0.215247 C 20.693781 16.650152 13.245801 -0.024514 C 21.751268 17.058325 12.440549 -0.205112 C 13.610394 3.647538 12.463042 0.148281 C 18.897839 17.099586 14.894544 0.696301 C 20.913280 7.549504 17.034198 0.497776 C 20.661458 7.175223 18.366914 -0.201433 C 10.859037 2.440200 0.095033 -0.037992 C 18.376330 7.850109 18.022769 -0.202021 C 18.684302 8.068194 16.694553 0.139525 C 13.183300 1.594382 0.468981 0.639324 C 14.666183 17.049485 13.966142 0.484776 C 30.719930 18.080970 14.047679 -0.215614 C 29.595230 17.960139 13.245801 -0.022235 C 29.419974 16.840239 12.440549 -0.208635 C 13.368779 15.860328 12.463042 0.149130 C 22.374875 4.555247 14.894544 0.696888 C 17.035532 15.134358 11.082154 0.497773 C 17.485579 15.165301 9.749439 -0.201433 C 17.979868 16.375086 9.277084 -0.037991 C 9.536125 2.746215 10.093583 -0.202019 C 17.700823 17.324054 11.421800 0.139529 C 17.550236 13.939306 8.903137 0.639328 C 20.439406 10.558984 14.150210 0.484777 C 20.026790 11.907283 14.068673 -0.215613 C 20.693783 12.820885 14.870551 -0.022234 C 21.751272 12.412712 15.675804 -0.208633 C 22.117948 11.087990 15.653311 0.149132 C 18.897837 12.371451 13.221808 0.696891 C 12.405723 7.186024 11.082154 0.497987 C 12.153898 7.560305 9.749439 -0.201995 C 10.859048 7.383479 9.277084 -0.037831 C 9.868770 6.885419 10.093583 -0.199486 C 10.176745 6.667334 11.421800 0.136689 C 13.183310 8.229297 8.903137 0.638871 C 14.666183 12.421552 14.150210 0.485135 C 13.704830 11.390067 14.068673 -0.214404 C 12.580132 11.510898 14.870551 -0.022997 C 12.404878 12.630798 15.675804 -0.204413 C 13.368783 13.610709 15.653311 0.147415 C 13.867323 10.180281 13.221808 0.694308 C 21.604086 7.150659 11.082154 0.498550 C 21.405859 6.745431 9.749439 -0.203439 C 22.206418 5.712472 9.277084 -0.038126 C 6.117792 5.103896 10.093583 -0.199339 C 23.167774 5.479652 11.421800 0.137471 C 20.311787 7.302433 8.903137 0.641400 C 15.939763 6.490510 14.150210 0.484589 C 17.313732 6.173697 14.068673 -0.215250 C 17.771439 5.139264 14.870551 -0.024526 C 16.889207 4.427540 15.675804 -0.205110 C 15.558627 4.772351 15.653311 0.148265 C 18.280189 6.919313 13.221808 0.696311 C 20.933680 12.062489 1.710037 0.497979 C 21.131904 11.657261 0.377321 -0.201985 C 28.838916 15.536151 18.649202 -0.037829 C 19.404872 10.015726 0.721466 -0.199483 C 19.369992 10.391482 2.049682 0.136692 C 30.733547 17.126112 18.275254 0.638876 C 9.582910 11.402340 4.778093 0.485152 C 8.208941 11.085527 4.696556 -0.214406 C 7.751236 10.051094 5.498434 -0.023008 C 8.633469 9.339370 6.303686 -0.204409 C 9.964050 9.684181 6.281193 0.147400 C 24.257582 11.831143 3.849691 0.694320 C 16.994684 5.310679 1.710037 0.498554 C 16.544633 5.341622 0.377321 -0.203450 C 24.557917 11.463256 18.649202 -0.038125 C 15.986538 7.658045 0.721466 -0.199340 C 16.329394 7.500375 2.049682 0.137472 C 24.987548 9.027476 18.275254 0.641399 C 22.098367 15.470814 4.778093 0.484573 C 14.003433 2.083604 4.696556 -0.215247 C 13.336442 2.997206 5.498434 -0.024514 C 12.278955 2.589033 6.303686 -0.205112 C 20.419829 15.999820 6.281193 0.148281 C 15.132384 2.547772 3.849691 0.696301 C 13.116943 12.097854 1.710037 0.497776 C 13.368765 12.472135 0.377321 -0.201433 C 23.171186 17.207158 18.649202 -0.037992 C 15.653893 11.797249 0.721466 -0.202021 C 15.345921 11.579164 2.049682 0.139525 C 20.846923 18.052976 18.275254 0.639324 C 19.364040 2.597873 4.778093 0.484776 C 3.310293 1.566388 4.696556 -0.215614 C 4.434993 1.687219 5.498434 -0.022235 C 4.610249 2.807119 6.303686 -0.208635 C 20.661444 3.787030 6.281193 0.149130 C 11.655348 15.092111 3.849691 0.696888 C 16.994691 4.513000 7.662081 0.497773 C 16.544644 4.482057 8.994796 -0.201433 C 16.050355 3.272272 9.467151 -0.037991 C 24.494098 16.901143 8.650652 -0.202019 C 16.329400 2.323304 7.322435 0.139529 C 16.479987 5.708052 9.841098 0.639328 C 13.590817 9.088374 4.594025 0.484777 C 14.003433 7.740075 4.675562 -0.215613 C 13.336440 6.826473 3.873684 -0.022234 C 12.278951 7.234646 3.068431 -0.208633 C 11.912275 8.559368 3.090924 0.149132 C 15.132386 7.275907 5.522427 0.696891 C 21.624500 12.461334 7.662081 0.497987 C 21.876325 12.087053 8.994796 -0.201995 C 23.171175 12.263879 9.467151 -0.037831 C 24.161453 12.761939 8.650652 -0.199486 C 23.853478 12.980024 7.322435 0.136689 C 20.846913 11.418061 9.841098 0.638871 C 19.364040 7.225806 4.594025 0.485134 C 20.325393 8.257291 4.675562 -0.214404 C 21.450091 8.136460 3.873684 -0.022997 C 21.625345 7.016560 3.068431 -0.204413 C 20.661440 6.036649 3.090924 0.147415 C 20.162900 9.467077 5.522427 0.694308 C 12.426137 12.496699 7.662081 0.498550 C 12.624364 12.901927 8.994796 -0.203439 C 11.823805 13.934886 9.467151 -0.038126 C 27.912431 14.543462 8.650652 -0.199339 C 10.862449 14.167706 7.322435 0.137471 C 13.718436 12.344925 9.841098 0.641400 C 18.090460 13.156848 4.594025 0.484589 C 16.716491 13.473661 4.675562 -0.215250 C 16.258784 14.508094 3.873684 -0.024526 C 17.141016 15.219818 3.068431 -0.205110 C 18.471596 14.875007 3.090924 0.148265 C 15.750034 12.728045 5.522427 0.696311 N 13.923476 8.268596 16.203079 -0.421173 N 23.592303 8.956742 13.193505 -0.435639 N 17.214197 13.278669 16.203079 -0.420929 N 12.975731 4.561140 13.193505 -0.436570 N 19.907687 7.923785 16.203079 -0.421252 N 14.477314 15.953162 13.193505 -0.434734 N 17.214191 16.192368 11.913273 -0.421250 N 21.483284 10.174388 14.922848 -0.434737 N 11.400132 6.811743 11.913273 -0.421173 N 14.477316 13.517875 14.922848 -0.435623 N 22.431021 6.466932 11.913273 -0.420931 N 15.084755 5.778786 14.922848 -0.436582 N 20.106747 11.378762 2.541156 -0.421173 N 10.437920 10.690616 5.550730 -0.435639 N 16.816026 6.368689 2.541156 -0.420929 N 21.054492 15.086218 5.550730 -0.436570 N 14.122536 11.723573 2.541156 -0.421252 N 19.552909 3.694196 5.550730 -0.434733 N 16.816032 3.454990 6.830962 -0.421249 N 12.546939 9.472970 3.821387 -0.434737 N 22.630091 12.835615 6.830962 -0.421173 N 19.552907 6.129483 3.821387 -0.435623 N 11.599202 13.180426 6.830962 -0.420931 N 18.945468 13.868572 3.821387 -0.436582 O 2.455279 1.671007 -0.002249 -0.730863 O 3.144392 2.944156 1.637496 -0.599744 O 12.528238 6.559277 16.489304 -0.732546 O 9.346414 6.974818 15.774586 -0.744690 O 10.971355 8.053457 14.712912 -0.612961 O 23.867949 7.273948 14.601009 -0.726076 O 8.727045 11.773672 -0.002249 -0.731976 O 9.485070 10.540311 1.637496 -0.600882 O 16.431502 15.341641 16.489304 -0.732915 O 18.382283 17.889410 15.774586 -0.745682 O 18.503939 15.942848 14.712912 -0.613162 O 11.380568 5.163823 14.601009 -0.724418 O 14.340326 1.290831 -0.002249 -0.731996 O 12.893194 1.251046 1.637496 -0.599841 O 22.085620 7.570133 16.489304 -0.732733 O 23.316662 4.606822 15.774586 -0.745816 O 21.570060 5.474743 14.712912 -0.613954 O 15.796837 17.033276 14.601009 -0.725596 O 17.234606 12.785516 9.374367 -0.731999 O 17.992627 14.018877 7.734621 -0.599842 O 16.431496 14.129396 11.627049 -0.732728 O 18.382278 11.581627 12.341767 -0.745815 O 18.503938 13.528189 13.403440 -0.613947 O 19.888116 9.571705 13.515343 -0.725606 O 14.340338 8.532848 9.374367 -0.730860 O 12.893202 8.572633 7.734621 -0.599746 O 13.578064 7.165395 11.627049 -0.732544 O 14.809107 10.128706 12.341767 -0.744686 O 13.062509 9.260785 13.403440 -0.612955 O 15.796835 12.437761 13.515343 -0.726054 O 19.470390 8.152672 9.374367 -0.731976 O 20.159500 6.879523 7.734621 -0.600879 O 21.035782 8.176251 11.627049 -0.732921 O 17.853960 7.760710 12.341767 -0.745687 O 19.478903 6.682071 13.403440 -0.613176 O 15.360398 7.461580 13.515343 -0.724430 O 23.067371 13.064502 0.002249 -0.730863 O 30.885831 16.703202 17.106739 -0.599744 O 21.501985 13.088081 2.254931 -0.732546 O 24.683809 12.672540 2.969649 -0.744690 O 23.058868 11.593901 4.031323 -0.612961 O 10.162274 12.373410 4.143226 -0.726076 O 16.795605 2.961837 0.002249 -0.731976 O 24.545153 9.107047 17.106739 -0.600882 O 17.598721 4.305717 2.254931 -0.732915 O 15.647940 1.757948 2.969649 -0.745682 O 15.526284 3.704510 4.031323 -0.613162 O 22.649655 14.483535 4.143226 -0.724418 O 11.182324 13.444678 0.002249 -0.731996 O 21.137029 18.396312 17.106739 -0.599841 O 11.944603 12.077225 2.254931 -0.732733 O 10.713561 15.040536 2.969649 -0.745816 O 12.460163 14.172615 4.031323 -0.613954 O 18.233386 2.614082 4.143226 -0.725596 O 16.795617 6.861842 9.369868 -0.731999 O 16.037596 5.628481 11.009614 -0.599842 O 17.598727 5.517962 7.117186 -0.732728 O 15.647945 8.065731 6.402468 -0.745815 O 15.526285 6.119169 5.340795 -0.613946 O 14.142107 10.075653 5.228892 -0.725606 O 19.689885 11.114510 9.369868 -0.730860 O 21.137021 11.074725 11.009614 -0.599746 O 20.452159 12.481963 7.117186 -0.732544 O 19.221116 9.518652 6.402468 -0.744686 O 20.967714 10.386573 5.340795 -0.612955 O 18.233388 7.209597 5.228892 -0.726054 O 14.559833 11.494686 9.369868 -0.731976 O 13.870723 12.767835 11.009614 -0.600880 O 12.994441 11.471107 7.117186 -0.732921 O 16.176263 11.886648 6.402468 -0.745687 O 14.551320 12.965287 5.340795 -0.613177 O 18.669825 12.185778 5.228892 -0.724430 O 8.507571 4.911848 17.482373 -1.227921 O 17.015113 9.823680 10.633979 -1.227921 O 25.522652 14.735510 1.261862 -1.227921 O 17.015110 9.823678 8.110256 -1.227921 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 10.708644 5.178659 16.810205 2.055441 157.785586 0.37371417E+04 0.13463043E+06 20.882893 17.990255 1.201565 2.125467 0.996524 79.388005 196.573777 0.523523 0.324763 -1.265429 -0.038898 0.018615 -0.001522 0.043150 0.002391 0.000970 -0.013361 0.061864 0.066482 -0.044782 0.019904 0.024878 24.129845 23.048646 2.624146 -0.786905 24.647882 0.291378 24.693007 0.000014 2 Gd 16.145649 17.607766 16.810205 2.056370 157.757657 0.37361449E+04 0.13457778E+06 20.875958 17.984251 1.200998 2.125605 0.996528 79.348935 196.427797 0.523798 0.324633 -1.265629 0.035238 0.022562 -0.001140 0.041858 0.024937 -0.011463 0.005510 -0.034341 0.066270 -0.043774 0.019194 0.024580 24.122008 21.964434 -2.002704 0.648511 25.714813 0.537646 24.686777 0.000014 3 Gd 24.191069 6.684628 16.810205 2.057365 157.779734 0.37365884E+04 0.13457529E+06 20.862584 17.973139 1.204600 2.127167 0.996502 79.291470 196.165113 0.524581 0.324193 -1.266269 0.001870 -0.043465 -0.001284 0.043524 -0.028238 0.011300 0.007255 -0.026693 0.065222 -0.044813 0.020362 0.024452 24.106347 26.492262 -0.619421 0.138763 21.154397 -0.830083 24.672381 0.000014 4 Gd 16.145642 11.863271 11.306148 2.057360 157.779743 0.37365910E+04 0.13457546E+06 20.862620 17.973175 1.204622 2.127171 0.996502 79.291684 196.165980 0.524578 0.324194 -1.266268 0.036705 -0.023350 0.001281 0.043522 -0.025677 0.011934 0.006169 -0.035557 0.065228 -0.044814 0.020358 0.024455 24.106383 21.952483 2.001650 -0.649497 25.694261 0.535241 24.672404 0.000014 5 Gd 15.683512 8.050900 11.306148 2.055444 157.785643 0.37371443E+04 0.13463049E+06 20.882858 17.990230 1.201536 2.125462 0.996525 79.387798 196.572939 0.523525 0.324762 -1.265431 0.003329 0.042995 0.001524 0.043151 0.027984 -0.011071 0.007532 -0.026803 0.066476 -0.044783 0.019905 0.024878 24.129801 26.520593 0.619567 -0.141096 21.175797 -0.827179 24.693012 0.000014 6 Gd 19.216187 9.556869 11.306148 2.056372 157.757621 0.37361410E+04 0.13457760E+06 20.875955 17.984240 1.201008 2.125608 0.996527 79.348923 196.427732 0.523799 0.324633 -1.265629 -0.037160 -0.019236 0.001141 0.041859 -0.002409 -0.000950 -0.012683 0.060358 0.066271 -0.043773 0.019194 0.024579 24.122012 23.042861 -2.625317 0.789873 24.636408 0.292798 24.686767 0.000014 7 Gd 23.321579 14.468699 1.934030 2.055441 157.785582 0.37371416E+04 0.13463043E+06 20.882894 17.990256 1.201564 2.125467 0.996524 79.388011 196.573803 0.523523 0.324763 -1.265429 0.038898 -0.018615 0.001522 0.043150 0.002391 0.000970 -0.013361 0.061864 0.066482 -0.044782 0.019904 0.024878 24.129846 23.048647 2.624146 -0.786905 24.647883 0.291378 24.693008 0.000014 8 Gd 17.884574 2.039592 1.934030 2.056370 157.757656 0.37361448E+04 0.13457778E+06 20.875958 17.984251 1.200998 2.125605 0.996528 79.348934 196.427794 0.523798 0.324633 -1.265629 -0.035238 -0.022562 0.001140 0.041858 0.024937 -0.011463 0.005510 -0.034341 0.066270 -0.043774 0.019194 0.024580 24.122008 21.964434 -2.002704 0.648511 25.714813 0.537645 24.686777 0.000014 9 Gd 9.839154 12.962730 1.934030 2.057365 157.779739 0.37365886E+04 0.13457530E+06 20.862584 17.973139 1.204600 2.127167 0.996502 79.291470 196.165112 0.524581 0.324193 -1.266269 -0.001870 0.043465 0.001284 0.043524 -0.028238 0.011300 0.007255 -0.026693 0.065222 -0.044813 0.020362 0.024452 24.106347 26.492262 -0.619421 0.138763 21.154398 -0.830083 24.672380 0.000014 10 Gd 17.884581 7.784087 7.438087 2.057360 157.779734 0.37365907E+04 0.13457545E+06 20.862620 17.973174 1.204621 2.127171 0.996502 79.291682 196.165976 0.524578 0.324194 -1.266268 -0.036705 0.023351 -0.001281 0.043522 -0.025677 0.011934 0.006169 -0.035557 0.065228 -0.044814 0.020358 0.024455 24.106382 21.952482 2.001650 -0.649496 25.694260 0.535242 24.672404 0.000014 11 Gd 18.346711 11.596458 7.438087 2.055444 157.785646 0.37371444E+04 0.13463049E+06 20.882858 17.990230 1.201536 2.125462 0.996525 79.387800 196.572945 0.523525 0.324762 -1.265431 -0.003329 -0.042995 -0.001524 0.043150 0.027984 -0.011071 0.007533 -0.026803 0.066476 -0.044783 0.019905 0.024878 24.129801 26.520593 0.619567 -0.141096 21.175798 -0.827178 24.693012 0.000014 12 Gd 14.814036 10.090489 7.438087 2.056372 157.757622 0.37361411E+04 0.13457761E+06 20.875955 17.984241 1.201008 2.125608 0.996527 79.348924 196.427737 0.523799 0.324633 -1.265629 0.037160 0.019236 -0.001141 0.041859 -0.002409 -0.000950 -0.012683 0.060358 0.066271 -0.043773 0.019194 0.024579 24.122012 23.042861 -2.625318 0.789873 24.636408 0.292798 24.686767 0.000014 13 Gd 12.983645 6.982725 14.058176 1.864623 156.560144 0.37871607E+04 0.13827252E+06 21.578168 18.696631 1.621334 2.170109 0.998866 86.873784 223.799610 0.484663 0.346134 -1.232944 -0.030990 0.053679 -0.000002 0.061983 -0.023685 -0.088647 -0.051171 -0.027261 -0.028231 -0.118585 0.032032 0.086553 24.673832 25.735428 2.309507 -1.401411 23.068641 -0.809155 25.217429 0.000017 14 Gd 16.570513 14.735519 14.058176 1.864959 156.548588 0.37866008E+04 0.13824458E+06 21.576339 18.694048 1.621543 2.170384 0.998872 86.862759 223.752506 0.484751 0.346090 -1.233005 0.062314 -0.000484 0.000813 0.062321 0.000298 -0.000125 0.102505 0.055106 -0.030674 -0.119020 0.032666 0.086354 24.673037 21.735033 0.001773 -0.001032 27.070847 1.619867 25.213231 0.000016 15 Gd 21.491195 7.752803 14.058176 1.865018 156.547794 0.37865716E+04 0.13824284E+06 21.576029 18.693787 1.621576 2.170407 0.998872 86.860760 223.744657 0.484764 0.346083 -1.233015 -0.030737 -0.054209 -0.000811 0.062322 0.024037 0.088714 -0.051355 -0.026979 -0.030722 -0.119029 0.032682 0.086347 24.672684 25.738028 -2.309511 1.402271 23.067106 -0.810845 25.212918 0.000016 16 Gd 21.046578 12.664633 4.686059 1.864623 156.560145 0.37871608E+04 0.13827253E+06 21.578168 18.696631 1.621334 2.170109 0.998866 86.873783 223.799606 0.484663 0.346134 -1.232944 0.030990 -0.053679 0.000002 0.061983 -0.023685 -0.088647 -0.051171 -0.027261 -0.028231 -0.118585 0.032032 0.086553 24.673832 25.735427 2.309507 -1.401411 23.068641 -0.809155 25.217429 0.000016 17 Gd 17.459710 4.911840 4.686059 1.864959 156.548585 0.37866007E+04 0.13824458E+06 21.576340 18.694049 1.621543 2.170384 0.998872 86.862764 223.752528 0.484751 0.346090 -1.233005 -0.062314 0.000484 -0.000813 0.062321 0.000298 -0.000125 0.102505 0.055106 -0.030674 -0.119020 0.032666 0.086354 24.673038 21.735034 0.001778 -0.001034 27.070848 1.619868 25.213232 0.000016 18 Gd 12.539028 11.894555 4.686059 1.865018 156.547796 0.37865717E+04 0.13824285E+06 21.576029 18.693787 1.621577 2.170407 0.998872 86.860759 223.744653 0.484764 0.346083 -1.233015 0.030737 0.054209 0.000811 0.062322 0.024037 0.088714 -0.051355 -0.026979 -0.030722 -0.119029 0.032682 0.086347 24.672684 25.738027 -2.309511 1.402271 23.067106 -0.810845 25.212918 0.000016 19 H 5.100277 4.395603 0.972826 0.112172 1.083138 0.76475140E+01 0.73909015E+02 1.714805 1.595254 -0.844065 2.482705 0.998993 3.385768 9.269733 0.507876 1.247874 -0.716570 -0.002075 0.013839 0.037567 0.040089 0.006560 0.002827 0.008989 -0.002496 0.024969 -0.011700 -0.003242 0.014942 1.756850 1.437801 -0.020921 -0.248224 1.517181 0.363851 2.315567 -0.000001 20 H 15.209820 10.275574 18.356229 0.115068 1.127867 0.81193805E+01 0.79449323E+02 1.737739 1.626701 -1.017250 2.387201 0.998150 3.444665 9.410761 0.512171 1.222148 -0.722156 0.019319 0.022691 0.015731 0.033698 0.014209 -0.003630 0.006309 -0.001503 0.042913 -0.022701 0.006618 0.016083 1.773634 1.889344 0.524763 0.150550 1.924741 0.226330 1.506818 -0.000001 21 H 15.226833 9.715623 16.118168 0.085635 1.028907 0.72245308E+01 0.69146133E+02 1.682647 1.569900 -0.757347 2.511160 0.999520 3.469809 9.594104 0.500244 1.279281 -0.708926 0.026044 0.021527 -0.030206 0.045322 0.014433 -0.009670 0.002056 -0.003835 0.024015 -0.021179 0.005967 0.015212 1.739853 1.786313 0.353358 -0.351495 1.683499 -0.325847 1.749746 -0.000001 22 H 10.167389 9.814349 13.244676 0.121911 0.969268 0.67734059E+01 0.64104152E+02 1.650108 1.546408 -0.882212 2.472417 0.998945 3.391057 9.473795 0.488826 1.323953 -0.699444 0.041538 0.010565 -0.004169 0.043063 0.009414 -0.004896 -0.006928 0.012199 -0.007354 -0.011960 -0.003767 0.015728 1.700371 2.346633 0.225765 0.070901 1.408927 -0.036920 1.345553 -0.000001 23 H 25.698771 11.002030 11.900715 0.119980 1.092994 0.77993950E+01 0.75017282E+02 1.667001 1.570517 -0.796490 2.500243 0.999674 3.210579 8.495658 0.536970 1.185920 -0.732823 0.015178 0.025759 -0.020619 0.036318 0.003976 0.003640 -0.020428 0.015772 -0.028566 -0.027710 0.013037 0.014674 1.683919 1.503531 0.198146 -0.126265 1.846632 -0.489145 1.701592 -0.000001 24 H 23.468942 10.455343 11.945701 0.085789 1.108264 0.75077114E+01 0.73003462E+02 1.807527 1.625988 -0.959637 2.411475 0.997862 3.662994 10.418463 0.476993 1.320561 -0.698956 -0.031034 0.020739 -0.022584 0.043626 0.003519 0.000132 -0.010532 0.000293 -0.012968 -0.012488 0.001729 0.010759 1.910355 2.025491 -0.455247 0.529172 1.780220 -0.511114 1.925353 -0.000000 25 H 9.764116 8.120740 0.972826 0.113030 1.081984 0.76395762E+01 0.73836883E+02 1.716107 1.596408 -0.846648 2.482294 0.998980 3.384431 9.276102 0.506585 1.250978 -0.715895 0.012851 -0.005369 0.037214 0.039735 -0.004276 0.006450 -0.006885 -0.010238 0.025225 -0.011799 -0.003163 0.014961 1.758205 1.516502 -0.023932 0.439665 1.440581 0.033152 2.317533 -0.000001 26 H 18.309121 11.161178 18.356229 0.114425 1.130563 0.81441442E+01 0.79763119E+02 1.741551 1.629993 -1.021107 2.385246 0.998070 3.449793 9.433162 0.511202 1.223368 -0.721878 0.010410 -0.028308 0.015934 0.034111 -0.007813 0.007177 0.000184 -0.023865 0.043273 -0.022771 0.006679 0.016092 1.777641 1.464273 -0.278793 0.121142 2.358859 -0.244418 1.509791 -0.000001 27 H 17.815680 11.426416 16.118168 0.084748 1.032649 0.72557854E+01 0.69511681E+02 1.685628 1.572405 -0.756867 2.510622 0.999538 3.476294 9.612755 0.500331 1.277838 -0.709214 0.005325 -0.033579 -0.030606 0.045746 -0.008911 0.006699 0.007116 -0.023367 0.023484 -0.021227 0.006205 0.015022 1.743065 1.405274 -0.132624 -0.106772 2.070886 0.468925 1.753035 -0.000001 28 H 20.430898 15.758653 13.244676 0.122539 0.965866 0.67425478E+01 0.63715510E+02 1.643730 1.540952 -0.875833 2.475011 0.999053 3.381273 9.427802 0.490794 1.320644 -0.700143 -0.012078 -0.041099 -0.003875 0.043012 0.000493 -0.003570 0.007866 -0.022328 -0.007572 -0.011935 -0.003903 0.015838 1.693528 1.442786 0.291102 -0.066982 2.296603 -0.042676 1.341193 -0.000001 29 H 22.201317 16.449748 11.900715 0.120448 1.089861 0.77689000E+01 0.74618622E+02 1.660209 1.564566 -0.783122 2.505312 0.999753 3.206610 8.467231 0.539708 1.181570 -0.733813 0.014477 -0.026055 -0.020976 0.036448 0.004898 -0.019457 0.006965 -0.014772 -0.028862 -0.027678 0.013130 0.014548 1.676924 1.582900 -0.245953 -0.358014 1.753443 0.351482 1.694430 -0.000001 30 H 14.335236 3.918671 11.945701 0.086631 1.105210 0.74840853E+01 0.72747542E+02 1.807767 1.626100 -0.965986 2.409605 0.997763 3.660407 10.423798 0.475597 1.324912 -0.698082 0.033133 0.016295 -0.022297 0.043133 -0.001565 -0.009317 0.005007 -0.006289 -0.013059 -0.012607 0.001919 0.010688 1.910695 2.236293 0.333819 -0.707594 1.569986 -0.202713 1.925807 -0.000000 31 H 10.658260 2.219168 0.972826 0.112693 1.085204 0.76674284E+01 0.74181714E+02 1.720251 1.599840 -0.853634 2.478793 0.998883 3.390300 9.300281 0.505736 1.251799 -0.715698 -0.011157 -0.008440 0.037274 0.039813 -0.002293 -0.009142 -0.002130 0.012473 0.025287 -0.011774 -0.003146 0.014919 1.762647 1.483457 0.045020 -0.191945 1.480024 -0.399103 2.324460 -0.000001 32 H 17.526426 8.034303 18.356229 0.115297 1.127543 0.81204495E+01 0.79491954E+02 1.740405 1.629193 -1.025681 2.384266 0.998075 3.445651 9.426804 0.510466 1.225734 -0.721358 -0.029304 0.005247 0.015932 0.033765 -0.006353 -0.003222 -0.006050 0.025022 0.042786 -0.022367 0.006579 0.015788 1.776366 2.374220 -0.247568 -0.271535 1.445863 0.017160 1.509014 -0.000001 33 H 18.002846 8.329012 16.118168 0.084816 1.032450 0.72518343E+01 0.69450809E+02 1.684024 1.570888 -0.759139 2.509387 0.999526 3.473643 9.597710 0.501190 1.276068 -0.709598 -0.031870 0.011683 -0.030518 0.045646 -0.005736 0.002884 -0.009216 0.027004 0.023658 -0.021136 0.006089 0.015047 1.741401 2.017340 -0.221713 0.459130 1.455469 -0.141908 1.751393 -0.000001 34 H 20.447062 3.898042 13.244676 0.122179 0.969592 0.67728804E+01 0.64070973E+02 1.647371 1.543907 -0.877343 2.473716 0.998994 3.387637 9.449163 0.490589 1.319776 -0.700291 -0.029662 0.030558 -0.003959 0.042770 -0.010101 0.008590 -0.000851 0.010399 -0.007395 -0.012086 -0.003886 0.015972 1.697487 1.835664 -0.517817 -0.003487 1.913383 0.079588 1.343414 -0.000002 35 H 28.667906 16.754773 11.900715 0.121577 1.086360 0.77438138E+01 0.74362561E+02 1.661705 1.566072 -0.791806 2.503876 0.999712 3.200912 8.468054 0.537040 1.187681 -0.732424 -0.029596 0.000599 -0.020416 0.035960 -0.008798 0.015628 0.013348 -0.000700 -0.028087 -0.027446 0.012898 0.014548 1.678400 1.925283 0.049110 0.483651 1.414011 0.134500 1.695907 -0.000001 36 H 13.241165 15.097028 11.945701 0.085631 1.107980 0.75032856E+01 0.72927212E+02 1.804847 1.623714 -0.946819 2.416724 0.998033 3.659741 10.396379 0.478266 1.317646 -0.699557 -0.002572 -0.037123 -0.022884 0.043685 -0.001964 0.009134 0.005451 0.005802 -0.012975 -0.012624 0.001849 0.010775 1.907417 1.445289 0.121286 0.177698 2.354580 0.712343 1.922382 -0.000000 37 H 18.271675 16.438448 8.399292 0.112692 1.085187 0.76672430E+01 0.74178933E+02 1.720178 1.599778 -0.853670 2.478775 0.998882 3.390231 9.299809 0.505770 1.251732 -0.715713 0.012888 0.005443 -0.037274 0.039813 0.004253 -0.006415 -0.006854 -0.010207 0.025287 -0.011773 -0.003147 0.014920 1.762569 1.519809 0.023994 -0.441574 1.443555 0.033320 2.324344 -0.000001 38 H 9.801560 3.574350 9.760123 0.115296 1.127552 0.81205198E+01 0.79492660E+02 1.740400 1.629188 -1.025748 2.384235 0.998074 3.445656 9.426759 0.510474 1.225715 -0.721363 0.010106 0.028001 -0.015932 0.033764 0.007657 -0.006850 0.000236 -0.023514 0.042790 -0.022367 0.006578 0.015789 1.776360 1.463547 0.278205 -0.120907 2.356522 -0.243736 1.509010 -0.000001 39 H 9.308125 3.309112 11.998185 0.084816 1.032461 0.72519335E+01 0.69452047E+02 1.684039 1.570902 -0.759157 2.509378 0.999526 3.473672 9.597833 0.501186 1.276073 -0.709597 0.005816 0.033441 0.030517 0.045645 0.008823 -0.006540 0.007104 -0.023437 0.023660 -0.021135 0.006089 0.015046 1.741417 1.403939 0.132443 0.106671 2.068904 0.468579 1.751409 -0.000001 40 H 20.430900 13.712384 14.871676 0.122179 0.969590 0.67728864E+01 0.64071216E+02 1.647388 1.543923 -0.877359 2.473711 0.998994 3.387658 9.449318 0.490578 1.319803 -0.700286 -0.011633 0.040969 0.003960 0.042772 -0.000548 0.003558 0.007865 -0.022697 -0.007394 -0.012087 -0.003886 0.015973 1.697505 1.445525 -0.292566 0.067184 2.303562 -0.042815 1.343427 -0.000001 41 H 22.201322 13.021289 16.215638 0.121576 1.086410 0.77442813E+01 0.74368456E+02 1.661784 1.566141 -0.791872 2.503843 0.999712 3.200998 8.468467 0.537016 1.187713 -0.732416 0.014279 0.025930 0.020417 0.035959 -0.004705 0.019375 0.006863 -0.014887 -0.028084 -0.027449 0.012900 0.014548 1.678481 1.584433 0.245962 0.358335 1.755020 0.351632 1.695990 -0.000001 42 H 22.842792 10.816857 16.170652 0.085631 1.107982 0.75032927E+01 0.72927196E+02 1.804838 1.623706 -0.946788 2.416740 0.998033 3.659729 10.396291 0.478271 1.317633 -0.699560 0.033435 -0.016334 0.022883 0.043684 0.001532 0.009286 0.005184 -0.006302 -0.012975 -0.012622 0.001848 0.010775 1.907406 2.232282 -0.333091 0.705750 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91.093392 0.608405 0.373087 -1.121567 0.003476 -0.052195 -0.078193 0.094078 0.060280 -0.056133 0.058596 -0.001510 -0.049799 -0.117324 0.048575 0.068749 13.162019 9.626316 1.666653 3.355768 16.492650 4.490459 13.367090 0.000005 321 O 19.689885 11.114510 9.369868 -0.730860 46.582192 0.81279721E+03 0.21676069E+05 10.289003 8.913192 -0.096383 1.974127 0.995099 31.177170 86.445471 0.626603 0.366535 -1.132574 0.056905 0.028377 0.009522 0.064297 -0.003973 0.005992 0.067075 0.006530 -0.223175 -0.106787 0.040766 0.066021 11.244683 14.583700 1.634433 2.702035 8.095056 -1.191889 11.055295 0.000008 322 O 21.137021 11.074725 11.009614 -0.599746 36.410835 0.56052512E+03 0.13591055E+05 8.688008 7.328999 0.384502 2.176499 0.994932 27.800325 72.952503 0.702947 0.359357 -1.140795 0.042294 0.031097 -0.003775 0.052631 -0.072415 0.012656 -0.003848 -0.095823 0.126969 -0.108570 0.039544 0.069025 9.708334 7.168753 -0.003823 0.634244 7.223520 -3.572909 14.732729 0.000013 323 O 20.452159 12.481963 7.117186 -0.732544 53.920640 0.84518836E+03 0.22827734E+05 11.412216 9.097991 -0.203606 1.921573 0.997902 32.093581 90.411061 0.617487 0.367256 -1.128717 0.081367 0.034804 0.051298 0.102291 -0.035450 0.067997 0.031440 -0.032149 -0.121068 -0.104899 0.042666 0.062233 13.086626 19.840413 1.142342 3.442393 7.637585 -0.848297 11.781880 0.000007 324 O 19.221116 9.518652 6.402468 -0.744686 50.608393 0.81060309E+03 0.21604159E+05 10.878666 8.872396 -0.078575 1.977919 0.995232 31.318423 86.826070 0.631062 0.364171 -1.134345 0.062049 0.006253 -0.058187 0.085293 -0.023989 0.019497 -0.024400 0.130403 0.113456 -0.091760 0.022218 0.069542 12.462786 12.521215 0.901087 -6.233039 11.214611 -0.174927 13.652532 0.000009 325 O 20.967714 10.386573 5.340795 -0.612955 44.969695 0.64549002E+03 0.16297332E+05 10.198858 8.004590 -0.124683 1.999198 0.995447 28.945499 78.829717 0.651717 0.372237 -1.124964 0.011343 -0.047625 0.038311 0.062165 0.009112 0.042062 -0.036806 0.054296 -0.018955 -0.065611 0.005505 0.060106 12.108823 11.888371 6.479755 -1.556724 16.856743 -0.863443 7.581354 0.000010 326 O 18.233388 7.209597 5.228892 -0.726054 53.135211 0.83427424E+03 0.22513098E+05 11.414717 9.108371 -0.378375 1.873341 0.996266 32.107606 91.112664 0.608661 0.372910 -1.121755 0.043544 0.029445 -0.078005 0.094063 -0.029361 -0.022067 -0.077674 0.104682 -0.048198 -0.116733 0.048588 0.068145 13.162494 16.220986 2.139876 -5.567404 9.899384 0.661056 13.367112 0.000005 327 O 14.559833 11.494686 9.369868 -0.731976 46.602809 0.81327707E+03 0.21691837E+05 10.291831 8.915687 -0.089829 1.976163 0.995210 31.184120 86.467662 0.626536 0.366524 -1.132595 -0.052600 0.034898 0.009678 0.063861 -0.000810 -0.060434 -0.028740 -0.008854 -0.224078 -0.106579 0.040504 0.066075 11.247934 11.136257 -3.627458 -0.318105 11.548262 2.936582 11.059282 0.000008 328 O 13.870723 12.767835 11.009614 -0.600880 36.430237 0.56093683E+03 0.13602965E+05 8.689036 7.330090 0.386736 2.176874 0.995056 27.813403 72.982008 0.703154 0.359200 -1.140967 -0.047836 0.021700 -0.002803 0.052603 0.077886 -0.003417 0.012154 -0.076859 0.125469 -0.108342 0.039652 0.068690 9.709346 7.207985 0.025456 2.777714 7.185978 2.335011 14.734073 0.000013 329 O 12.994441 11.471107 7.117186 -0.732921 53.970309 0.84618564E+03 0.22862154E+05 11.420628 9.104440 -0.206824 1.920597 0.997883 32.109715 90.480951 0.617138 0.367343 -1.128613 -0.070803 0.052798 0.051762 0.102372 0.031616 -0.062128 0.044153 -0.046191 -0.120000 -0.106115 0.043212 0.062903 13.096783 11.687011 -5.860140 -0.986233 15.811383 3.407689 11.791955 0.000007 330 O 16.176263 11.886648 6.402468 -0.745687 50.601766 0.81056014E+03 0.21601992E+05 10.876664 8.871349 -0.073924 1.979556 0.995310 31.315646 86.806645 0.631208 0.364104 -1.134435 -0.035796 0.050207 -0.057360 0.084215 -0.044326 0.011594 0.029149 -0.106071 0.113366 -0.091478 0.022151 0.069328 12.460247 12.321854 -1.016136 3.268595 11.410500 -5.307357 13.648385 0.000009 331 O 14.551320 12.965287 5.340795 -0.613177 45.032619 0.64664706E+03 0.16334772E+05 10.210889 8.013740 -0.125974 1.998432 0.995434 28.964932 78.916953 0.651067 0.372421 -1.124762 0.036182 0.033784 0.038077 0.062453 -0.028677 0.010486 0.054612 -0.010919 -0.019901 -0.065653 0.005533 0.060119 12.123772 21.253345 -1.088731 1.528624 7.527557 -0.918067 7.590414 0.000010 332 O 18.669825 12.185778 5.228892 -0.724430 53.037650 0.83241147E+03 0.22450037E+05 11.401200 9.098559 -0.373474 1.875277 0.996319 32.071964 90.982369 0.608960 0.372940 -1.121745 -0.047417 0.024041 -0.078200 0.094560 -0.031147 0.078371 0.019433 -0.103812 -0.050284 -0.117100 0.048035 0.069065 13.145772 13.313937 -3.802899 2.208922 12.773199 -5.144478 13.350180 0.000005 333 O 8.507571 4.911848 17.482373 -1.227921 82.693089 0.16409154E+04 0.51721474E+05 14.565280 12.130647 -0.290533 1.829141 0.996173 40.130897 117.659095 0.577841 0.336289 -1.167097 0.000453 -0.000226 0.034839 0.034843 0.000432 -0.000005 0.000123 0.000161 0.148814 -0.025242 -0.024363 0.049605 17.123245 16.534404 0.000607 0.000108 16.535374 0.000186 18.299959 -0.000006 334 O 17.015113 9.823680 10.633979 -1.227921 82.693111 0.16409159E+04 0.51721494E+05 14.565283 12.130649 -0.290534 1.829141 0.996173 40.130906 117.659138 0.577841 0.336289 -1.167097 -0.000028 -0.000505 -0.034839 0.034843 0.000285 0.000103 -0.000065 0.000683 0.148815 -0.025247 -0.024358 0.049605 17.123249 16.535675 -0.000119 0.000218 16.534100 0.000011 18.299974 -0.000006 335 O 25.522652 14.735510 1.261862 -1.227921 82.693082 0.16409153E+04 0.51721467E+05 14.565279 12.130646 -0.290533 1.829141 0.996173 40.130895 117.659089 0.577841 0.336289 -1.167097 -0.000454 0.000226 -0.034839 0.034843 0.000432 -0.000005 0.000123 0.000161 0.148815 -0.025242 -0.024363 0.049605 17.123245 16.534404 0.000607 0.000108 16.535373 0.000186 18.299958 -0.000006 336 O 17.015110 9.823678 8.110256 -1.227921 82.693140 0.16409166E+04 0.51721521E+05 14.565287 12.130652 -0.290534 1.829141 0.996173 40.130907 117.659144 0.577841 0.336289 -1.167097 0.000028 0.000505 0.034839 0.034843 0.000285 0.000102 -0.000066 0.000682 0.148815 -0.025247 -0.024358 0.049605 17.123254 16.535680 -0.000119 0.000215 16.534105 0.000011 18.299977 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000006 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= 64868 The rms potential error without charges in kcal/mol is= 3.11633 The rms potential error with partial charges in kcal/mol is= 1.43631 The RRMSE value at monopole order= 0.46090 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39819 The RRMSE value at monopole order with cloud penetration is= 0.44866 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.19773 The RRMSE value at dipole order= 0.38434 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.15557 The RRMSE value at dipole order with cloud penetration= 0.37081 ****************************************************** 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.