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8.295708 24.192650 0.116699 H 8.084550 7.899036 0.526629 0.116867 H 7.633504 9.139769 2.310213 0.103600 H 7.724504 7.035050 23.365445 0.112134 H 6.672062 7.808471 22.505946 0.120275 H 6.294871 5.308891 23.666021 0.092144 H 5.131645 6.104047 22.967989 0.092528 H 6.040333 12.680841 10.400927 0.088306 H 6.333118 14.006706 11.175966 0.086852 H 4.697744 14.814541 9.471873 0.109180 H 6.246074 14.944954 9.352637 0.124230 H 4.006666 14.577262 7.288349 0.130543 H 4.022492 13.423470 5.268776 0.093410 H 7.014963 11.302450 6.543119 0.100767 H 7.061123 12.481599 8.542820 0.129262 C 12.331248 15.647734 6.903314 0.658010 C 13.052658 14.542847 6.215218 -0.420456 C 0.362684 14.818163 4.757052 0.240811 C 0.759658 13.537581 4.126090 -0.329427 C 1.330720 13.756748 2.700217 0.249837 C 0.242668 14.504810 1.920209 -0.292909 C 13.068485 15.897692 2.441870 0.061596 C 12.476321 15.524567 3.902521 -0.310545 C 1.560200 15.738299 4.831575 -0.293360 C 1.014196 16.587794 2.640598 -0.261771 C 2.194566 15.957465 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15.517321 17.058315 -0.214273 C 8.893006 16.355949 18.044502 0.084604 C 6.647004 14.512055 15.610084 -0.250305 C 8.717598 4.296380 1.001092 -0.245482 C 8.681990 3.461375 24.595074 0.189323 C 9.672446 3.620769 23.616339 -0.234433 C 9.705417 2.733237 22.550660 0.096281 C 7.901230 1.601180 23.338120 0.094706 C 7.810230 2.463354 24.381442 -0.209209 C 8.395799 0.224600 11.421892 0.086593 C 8.143899 17.553211 12.490055 -0.217026 C 6.864614 17.020692 12.765790 0.191448 C 5.963840 17.299631 11.804443 -0.218175 C 6.236842 18.047694 10.726344 0.109358 C 6.410930 16.278063 13.987967 -0.245885 C 7.096732 15.019217 14.281091 -0.160752 C 7.510851 4.495622 1.798488 -0.153787 C 7.669113 5.247307 3.025634 -0.239674 C 7.708678 4.540904 4.319850 0.194066 C 8.564612 4.837956 5.266292 -0.218093 C 8.558018 4.131552 6.488469 0.096330 C 6.810541 2.908932 5.738271 0.097972 C 6.774932 3.606278 4.518578 -0.216537 C 0.857252 6.591284 5.517186 0.658010 C 0.135842 5.486397 6.205282 -0.420456 C 12.825816 5.761713 7.663449 0.240811 C 12.428842 4.481131 8.294410 -0.329427 C 11.857780 4.700298 9.720283 0.249837 C 12.945832 5.448360 10.500291 -0.292909 C 0.120015 6.841242 9.978630 0.061596 C 0.712179 6.468117 8.517979 -0.310545 C 11.628300 6.681849 7.588926 -0.293360 C 12.174304 7.531344 9.779902 -0.261771 C 10.993934 6.901015 8.945244 0.039723 C 10.718294 5.580584 9.668117 -0.302690 C 11.477952 3.356320 10.356213 -0.435177 C 10.982064 2.191661 9.581174 0.717361 C 5.474546 8.513063 5.271260 0.657045 C 5.433662 7.239726 6.076109 -0.423897 C 6.947702 8.000468 7.996318 -0.306006 C 5.585330 7.433534 7.583957 0.238444 C 5.376951 6.053331 8.244728 -0.327733 C 5.473228 6.140273 9.789838 0.228901 C 6.884397 6.718075 10.150033 -0.303266 C 7.012325 8.092844 9.519071 0.069095 C 6.017913 9.023847 10.010923 -0.277935 C 4.390452 7.114747 10.236976 -0.299643 C 4.613337 8.511252 9.650729 0.060393 C 4.524974 8.402574 8.145364 -0.303358 C 5.206820 4.796296 10.423284 -0.413971 C 6.152435 3.698654 9.851941 0.650201 C 0.174088 10.192129 6.327003 0.117621 C 12.885165 11.059737 7.352936 -0.216620 C 0.586888 11.789687 8.070841 0.185268 C 1.900463 11.652029 7.782685 -0.214273 C 2.298756 10.813401 6.796498 0.084604 C 0.052754 12.657295 9.230916 -0.250305 C 2.123349 4.760070 23.839908 -0.245482 C 2.087740 5.595075 0.245926 0.189323 C 3.078196 5.435681 1.224661 -0.234433 C 3.111167 6.323213 2.290340 0.096281 C 1.306980 7.455270 1.502881 0.094706 C 1.215980 6.593096 0.459558 -0.209209 C 1.801549 8.831850 13.419108 0.086592 C 1.549649 9.616139 12.350945 -0.217026 C 0.270364 10.148658 12.075210 0.191448 C 12.558090 9.869719 13.036557 -0.218175 C 12.831092 9.121656 14.114656 0.109358 C 13.005180 10.891287 10.853033 -0.245885 C 0.502482 12.150133 10.559909 -0.160752 C 0.916601 4.560828 23.042512 -0.153787 C 1.074863 3.809143 21.815366 -0.239674 C 1.114428 4.515546 20.521150 0.194065 C 1.970362 4.218494 19.574708 -0.218093 C 1.963768 4.924898 18.352531 0.096330 C 0.216291 6.147518 19.102729 0.097972 C 0.180682 5.450172 20.322422 -0.216537 C 5.736998 11.521616 17.937686 0.658010 C 6.458408 12.626503 18.625782 -0.420456 C 6.956934 12.351187 20.083948 0.240811 C 7.353908 13.631769 20.714910 -0.329427 C 7.924970 13.412602 22.140783 0.249837 C 6.836918 12.664540 22.920791 -0.292909 C 6.474235 11.271658 22.399130 0.061596 C 5.882071 11.644783 20.938479 -0.310545 C 8.154450 11.431051 20.009426 -0.293360 C 7.608446 10.581556 22.200402 -0.261771 C 8.788816 11.211885 21.365744 0.039723 C 9.064456 12.532316 22.088617 -0.302690 C 8.304798 14.756580 22.776713 -0.435177 C 8.800686 15.921239 22.001674 0.717361 C 1.119704 9.599837 17.691760 0.657045 C 1.160588 10.873174 18.496609 -0.423897 C 12.835048 10.112432 20.416818 -0.306006 C 1.008920 10.679366 20.004457 0.238444 C 1.217299 12.059569 20.665228 -0.327733 C 1.121023 11.972627 22.210338 0.228901 C 12.898353 11.394825 22.570533 -0.303266 C 12.770425 10.020056 21.939571 0.069094 C 0.576337 9.089053 22.431423 -0.277935 C 2.203798 10.998153 22.657476 -0.299643 C 1.980913 9.601648 22.071229 0.060393 C 2.069276 9.710326 20.565864 -0.303358 C 1.387430 13.316604 22.843784 -0.413971 C 0.441815 14.414246 22.272441 0.650201 C 6.420162 7.920771 18.747503 0.117621 C 6.897586 7.053163 19.773436 -0.216620 C 6.007362 6.323213 20.491341 0.185268 C 4.693787 6.460871 20.203185 -0.214273 C 4.295494 7.299499 19.216998 0.084604 C 6.541496 5.455605 21.651416 -0.250305 C 4.470902 13.352830 11.419408 -0.245482 C 4.506510 12.517825 12.666426 0.189323 C 3.516054 12.677219 13.645161 -0.234434 C 3.483083 11.789687 14.710840 0.096281 C 5.287270 10.657630 13.923381 0.094706 C 5.378270 11.519804 12.880059 -0.209209 C 4.792701 9.281050 0.998608 0.086593 C 5.044601 8.496761 24.771445 -0.217026 C 6.323886 7.964242 24.495710 0.191448 C 7.224660 8.243181 0.616057 -0.218175 C 6.951658 8.991244 1.694156 0.109358 C 6.777570 7.221613 23.273533 -0.245885 C 6.091768 5.962767 22.980409 -0.160752 C 5.677649 13.552072 10.622012 -0.153787 C 5.519387 14.303757 9.394866 -0.239674 C 5.479822 13.597354 8.100650 0.194066 C 4.623888 13.894406 7.154208 -0.218093 C 4.630482 13.188002 5.932031 0.096330 C 6.377959 11.965382 6.682229 0.097972 C 6.413568 12.662728 7.901922 -0.216537 N 11.753591 1.012511 6.346876 -0.203515 N 10.868643 16.374062 9.951305 -0.215472 N 12.335204 17.627474 22.898434 -0.217102 N 12.072753 14.975746 19.135022 -0.210285 N 8.029159 17.100389 18.767376 -0.203515 N 8.914107 1.738838 22.371805 -0.215472 N 7.447546 0.485426 10.477934 -0.217102 N 7.709997 3.137154 6.714522 -0.210285 N 1.434909 10.068961 6.073625 -0.203515 N 2.319857 7.317612 2.469195 -0.215472 N 0.853296 8.571024 14.363066 -0.217102 N 1.115747 5.919296 18.126478 -0.210285 N 5.159341 8.043939 18.494125 -0.203515 N 4.274393 10.795288 14.889695 -0.215472 N 5.740954 9.541876 1.942566 -0.217102 N 5.478503 12.193604 5.705978 -0.210285 O 11.094166 15.694828 6.843696 -0.597020 O 13.013093 16.482739 7.566569 -0.625488 O 1.320169 10.347900 2.921302 -0.639698 O 3.195574 11.275280 3.400733 -0.568269 O 8.767715 18.074863 7.576505 -0.591790 O 6.603482 0.068829 7.365357 -0.594013 O 7.616359 11.838591 3.286464 -0.655121 O 5.859651 12.747859 2.397156 -0.559945 O 8.688584 2.418072 19.264195 -0.597020 O 6.769657 1.630161 19.987069 -0.625488 O 5.274081 7.765000 15.341802 -0.639698 O 3.398676 6.837620 15.821233 -0.568269 O 11.015035 0.038037 19.997005 -0.591790 O -0.009232 18.044071 19.785857 -0.594013 O 12.166391 6.274309 15.706964 -0.655121 O 0.734599 5.365041 14.817657 -0.559945 O 2.094334 6.638378 5.576805 -0.597020 O 0.175407 7.426289 4.853931 -0.625488 O 11.868331 1.291450 9.499198 -0.639698 O 9.992926 2.218830 9.019767 -0.568269 O 4.420785 9.018413 4.843995 -0.591790 O 6.585018 9.125279 5.055144 -0.594013 O 5.572141 2.782141 9.134036 -0.655121 O 7.328849 3.691409 10.023344 -0.559945 O 4.499916 11.474522 17.997305 -0.597020 O 6.418843 10.686611 17.274431 -0.625488 O 7.914419 16.821450 21.919698 -0.639698 O 9.789824 15.894070 21.440267 -0.568269 O 2.173465 9.094487 17.264495 -0.591790 O 0.009232 8.987621 17.475644 -0.594013 O 1.022109 15.330759 21.554536 -0.655121 O 12.453901 14.421491 22.443843 -0.559945 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 Cd 10.982591 17.739593 8.062395 0.842111 184.398253 0.49348328E+04 0.19322178E+06 24.812254 22.043427 1.087876 2.030354 0.997932 80.180451 216.529637 0.423648 0.369247 -1.208658 -0.032343 0.009303 -0.008925 0.034817 -0.037418 0.060306 0.085595 0.162743 -0.288184 -0.172499 0.026344 0.146155 27.953255 20.988870 -4.442507 -4.255933 32.796128 -1.663512 30.074767 0.000001 2 Cd 12.045057 16.262305 21.074111 0.862335 172.923760 0.42663503E+04 0.16186729E+06 24.859067 21.399901 0.947508 1.993216 0.997970 79.814237 215.587338 0.401056 0.402530 -1.177092 -0.027386 -0.012072 0.004177 0.030219 0.031626 -0.021731 -0.095835 0.128846 -0.247249 -0.153125 0.028436 0.124688 28.692781 21.760475 -6.042575 5.000239 33.615052 0.253722 30.702816 0.000000 3 Cd 8.800159 0.373307 20.482895 0.842111 184.398249 0.49348330E+04 0.19322178E+06 24.812253 22.043428 1.087876 2.030354 0.997932 80.180452 216.529638 0.423648 0.369247 -1.208658 0.032343 -0.009303 -0.008925 0.034817 -0.037418 -0.060306 -0.085595 0.162743 -0.288184 -0.172499 0.026344 0.146155 27.953254 20.988870 -4.442506 4.255934 32.796123 1.663513 30.074768 0.000001 4 Cd 7.737693 1.850595 8.653611 0.862335 172.923748 0.42663503E+04 0.16186729E+06 24.859066 21.399901 0.947508 1.993216 0.997970 79.814236 215.587334 0.401056 0.402530 -1.177092 0.027386 0.012072 0.004177 0.030219 0.031626 0.021731 0.095835 0.128846 -0.247249 -0.153125 0.028436 0.124688 28.692779 21.760474 -6.042572 -5.000239 33.615046 -0.253724 30.702816 0.000000 5 Cd 2.205909 8.683143 4.358105 0.842111 184.398237 0.49348333E+04 0.19322180E+06 24.812253 22.043429 1.087876 2.030354 0.997932 80.180453 216.529643 0.423648 0.369247 -1.208658 0.032343 0.009303 0.008925 0.034817 0.037418 0.060306 -0.085595 0.162743 -0.288184 -0.172499 0.026344 0.146155 27.953252 20.988870 4.442509 -4.255932 32.796122 1.663507 30.074766 0.000001 6 Cd 1.143443 7.205855 16.187389 0.862335 172.923757 0.42663503E+04 0.16186730E+06 24.859067 21.399901 0.947509 1.993216 0.997970 79.814237 215.587339 0.401056 0.402530 -1.177092 0.027386 -0.012072 -0.004177 0.030219 -0.031626 -0.021731 0.095835 0.128846 -0.247249 -0.153125 0.028436 0.124688 28.692780 21.760476 6.042575 5.000239 33.615049 -0.253723 30.702816 0.000000 7 Cd 4.388341 9.429757 16.778605 0.842111 184.398238 0.49348333E+04 0.19322180E+06 24.812253 22.043429 1.087876 2.030354 0.997932 80.180453 216.529643 0.423648 0.369247 -1.208658 -0.032343 -0.009303 0.008925 0.034817 0.037418 -0.060306 0.085595 0.162743 -0.288184 -0.172499 0.026344 0.146155 27.953253 20.988871 4.442509 4.255932 32.796121 -1.663507 30.074766 0.000001 8 Cd 5.450807 10.907045 3.766889 0.862335 172.923749 0.42663504E+04 0.16186730E+06 24.859066 21.399901 0.947508 1.993216 0.997970 79.814237 215.587337 0.401056 0.402530 -1.177092 -0.027386 0.012072 -0.004177 0.030219 -0.031626 0.021731 -0.095835 0.128846 -0.247249 -0.153125 0.028436 0.124688 28.692778 21.760474 6.042572 -5.000240 33.615043 0.253724 30.702818 0.000000 9 H 0.633048 14.303757 6.756752 0.122458 1.129419 0.91907713E+01 0.94693360E+02 1.878643 1.835367 -1.425824 2.192985 0.992098 4.021473 12.057994 0.432527 1.374438 -0.686969 0.015397 0.001765 0.008183 0.017526 -0.001978 0.004624 -0.000828 0.011396 0.009789 -0.007663 -0.000899 0.008563 1.911393 2.015736 -0.303271 0.285736 1.752528 -0.311218 1.965914 0.000001 10 H 12.467089 13.771238 6.190377 0.129799 1.142424 0.96242147E+01 0.99421269E+02 1.843512 1.842620 -1.180685 2.314907 0.994847 3.751308 10.940757 0.448182 1.322932 -0.699747 -0.016143 -0.011003 -0.006171 0.020488 0.007207 0.000445 0.001877 0.004073 0.001379 -0.007903 0.000328 0.007575 1.829967 1.741561 0.209204 -0.073996 2.084695 -0.113248 1.663646 0.000001 11 H 1.428315 13.101061 4.677560 0.106811 0.943510 0.73262107E+01 0.71405566E+02 1.671980 1.645571 -1.135803 2.325647 0.993289 3.860876 11.302177 0.453386 1.386070 -0.684730 0.015222 -0.005762 0.007935 0.018108 -0.002788 0.001014 0.000641 0.000338 0.000648 -0.003288 0.000564 0.002724 1.695930 1.731184 -0.336043 0.240695 1.678741 -0.237526 1.677864 0.000001 12 H -0.013189 12.952535 4.073924 0.121769 1.138153 0.96724362E+01 0.99339671E+02 1.796357 1.817249 -0.918638 2.436062 0.997448 3.581109 10.176331 0.465795 1.280338 -0.710500 -0.018561 -0.008367 -0.007026 0.021538 0.004143 -0.000269 0.005830 0.008204 -0.008512 -0.009269 0.001529 0.007741 1.765429 1.877350 0.241589 -0.017111 1.833604 0.001168 1.585332 -0.000001 13 H 12.627989 13.959612 1.920209 0.104186 1.100100 0.89536770E+01 0.89431339E+02 1.690009 1.693073 -0.807531 2.473369 0.999157 3.486276 9.500610 0.510783 1.200553 -0.728224 -0.019042 -0.012084 0.008826 0.024218 0.003180 0.000819 -0.003372 0.000102 -0.021174 -0.008296 0.001335 0.006960 1.669759 1.933938 0.199028 0.039664 1.581328 0.066506 1.494010 -0.000002 14 H 0.534134 14.589941 0.998608 0.102896 0.997598 0.76548035E+01 0.74381881E+02 1.651502 1.616393 -0.788852 2.485368 0.998240 3.578022 9.990537 0.492472 1.279944 -0.708355 0.008950 0.006565 -0.018874 0.021895 -0.002565 -0.002583 -0.003889 -0.002308 0.018642 -0.007324 -0.000631 0.007955 1.667246 1.377894 -0.065407 -0.135320 1.405023 0.035487 2.218823 -0.000000 15 H 12.424886 16.368628 1.873011 0.070791 1.069956 0.79784048E+01 0.77900241E+02 1.690515 1.618600 -0.607923 2.553652 0.999481 3.615017 9.936702 0.509436 1.231386 -0.719211 -0.018362 0.018522 -0.022441 0.034407 -0.001947 0.004536 0.002289 0.002155 -0.003118 -0.006076 0.001067 0.005010 1.731754 1.884277 -0.361986 0.401738 1.634774 -0.331505 1.676210 0.000001 16 H 11.707431 14.943142 3.803157 0.112698 1.025018 0.82013703E+01 0.81059410E+02 1.683113 1.676824 -0.846704 2.463158 0.998002 3.571748 10.050283 0.482024 1.285642 -0.707739 -0.013709 -0.019163 -0.000297 0.023564 0.006759 0.000913 -0.001704 -0.001028 -0.007708 -0.006378 -0.001723 0.008101 1.675230 2.083730 0.195469 0.069830 1.520095 0.038928 1.421866 -0.000000 17 H 12.186174 16.334213 4.352143 0.104005 1.002628 0.79343024E+01 0.78422764E+02 1.701192 1.682115 -1.052060 2.358439 0.995596 3.806119 11.004811 0.463381 1.337316 -0.694998 -0.002313 0.018387 0.011335 0.021724 -0.004567 0.000952 0.000880 -0.010471 -0.001000 -0.006997 -0.000149 0.007146 1.707686 1.632143 -0.303762 -0.160160 1.895516 0.264159 1.595400 0.000001 18 H 1.281922 16.593228 5.196737 0.108169 1.135173 0.90799131E+01 0.92167081E+02 1.801196 1.761785 -1.158506 2.311639 0.994689 3.785773 10.838428 0.470714 1.281903 -0.707393 -0.010305 0.018305 0.004886 0.021567 0.004233 -0.001817 0.003248 -0.004525 -0.018133 -0.007950 -0.000134 0.008084 1.811197 1.622809 -0.318321 -0.138437 2.186412 0.268130 1.624369 0.000001 19 H 2.218306 15.356117 5.435211 0.095794 1.062864 0.81851480E+01 0.80830815E+02 1.719038 1.668793 -0.798828 2.476078 0.997731 3.647682 10.247923 0.486123 1.275880 -0.709336 0.013114 -0.010642 0.007607 0.018523 -0.001811 0.003035 -0.003209 0.004999 -0.007202 -0.005287 -0.000877 0.006164 1.747537 1.969796 -0.284313 0.372766 1.550119 -0.264546 1.722695 0.000001 20 H 1.368966 16.816016 1.768679 0.086462 1.173649 0.95995099E+01 0.97909979E+02 1.782494 1.764972 -0.900352 2.421405 0.997630 3.706050 10.323713 0.493481 1.216908 -0.723216 0.003542 -0.008998 -0.020447 0.022618 0.003306 -0.000210 0.000614 0.008105 0.008800 -0.006740 0.002977 0.003764 1.769946 1.574909 0.026699 -0.219955 1.650183 -0.304115 2.084747 0.000001 21 H 0.771527 17.420987 3.072832 0.076705 1.119826 0.88707017E+01 0.89487053E+02 1.774002 1.729343 -1.131953 2.308185 0.995090 3.931798 11.208078 0.480251 1.264257 -0.710112 -0.013140 0.006894 0.015616 0.021542 -0.001001 0.002444 0.002520 0.007061 -0.015287 -0.006831 0.000211 0.006620 1.787958 1.461882 -0.268169 -0.057903 2.339648 0.203679 1.562346 0.000001 22 H 2.981920 16.538889 3.515001 0.068519 1.131942 0.83659780E+01 0.81923521E+02 1.697505 1.613087 -0.515936 2.591851 0.999929 3.507700 9.378033 0.536271 1.166354 -0.735577 0.033397 0.020784 0.004072 0.039547 0.005576 0.000515 0.004614 0.004724 -0.010097 -0.007725 -0.000825 0.008549 1.745666 2.297549 0.453754 0.030320 1.627255 0.004686 1.312194 0.000001 23 H 3.199530 14.180589 3.202005 0.104945 0.972774 0.73083943E+01 0.70931178E+02 1.685888 1.626867 -1.034059 2.371374 0.994577 3.770304 10.884172 0.464705 1.358043 -0.690733 0.010495 -0.014779 0.011287 0.021353 -0.002781 0.005396 0.000054 -0.002894 -0.005140 -0.006983 0.001351 0.005632 1.724147 2.058221 -0.284601 0.309833 1.570656 -0.168260 1.543563 0.000000 24 H 2.759034 14.830843 1.848170 0.114121 1.123170 0.91532008E+01 0.92359504E+02 1.753105 1.743743 -0.795982 2.486971 0.999039 3.504208 9.745681 0.487275 1.245728 -0.718170 0.000221 0.005199 -0.019354 0.020041 0.003389 -0.002905 -0.000723 -0.003190 0.013048 -0.006343 0.000525 0.005819 1.743600 1.666754 0.045177 -0.214099 1.511489 -0.104614 2.052558 -0.000001 25 H 2.385800 12.606578 1.396064 0.131449 1.036611 0.82334101E+01 0.81572364E+02 1.710962 1.689628 -0.882789 2.453102 0.998033 3.544890 10.033633 0.475455 1.300271 -0.704728 0.018229 0.008747 -0.006024 0.021097 -0.000510 -0.007022 -0.001379 0.007092 -0.006567 -0.007035 -0.002007 0.009042 1.722742 1.717417 0.004887 -0.304665 1.547479 0.016194 1.903330 -0.000000 26 H 0.925833 12.106662 1.582372 0.128421 1.209549 0.98542819E+01 0.10183401E+03 1.870816 1.827408 -1.221029 2.290406 0.996235 3.728906 10.681873 0.466403 1.270800 -0.710751 -0.021364 -0.006481 -0.000192 0.022326 0.000580 0.004447 0.001669 0.009843 -0.008570 -0.005555 -0.002709 0.008263 1.888807 1.933330 0.062807 0.372043 1.788958 0.160408 1.944132 -0.000001 27 H 8.598902 15.848788 6.515794 0.145381 1.065189 0.85114666E+01 0.86148356E+02 1.823405 1.780990 -1.388668 2.228356 0.993359 3.836797 11.454999 0.433026 1.397493 -0.683155 0.022902 -0.006871 -0.001759 0.023975 -0.001363 0.001597 0.000405 0.000277 0.003250 -0.002480 0.000312 0.002167 1.839654 2.205510 -0.244909 0.188267 1.614697 -0.051829 1.698755 0.000001 28 H 7.045297 15.711129 6.654904 0.131837 0.964241 0.72633098E+01 0.70658876E+02 1.703190 1.641462 -1.187919 2.309963 0.994819 3.773062 11.044292 0.452601 1.391100 -0.683928 -0.014510 -0.008631 -0.000212 0.016885 0.002334 -0.002166 -0.000412 0.003246 0.002497 -0.003377 -0.000527 0.003904 1.745468 1.842166 0.477613 -0.232187 1.770584 -0.210259 1.623655 0.000001 29 H 6.120783 17.937205 4.814186 0.107890 1.157041 0.92676214E+01 0.94233966E+02 1.799281 1.760321 -1.126710 2.321774 0.995901 3.756856 10.645977 0.480419 1.253853 -0.713739 0.000293 0.019991 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2.307167 0.993373 3.871764 11.381661 0.449579 1.383513 -0.685245 -0.016117 -0.011222 0.002807 0.019839 0.004192 -0.001054 0.000350 0.002599 -0.000261 -0.004532 0.000009 0.004523 1.744266 1.800636 0.466011 -0.200968 1.861679 -0.143245 1.570484 0.000000 33 H 5.609069 15.189478 2.605821 0.119755 0.978809 0.74129666E+01 0.72221537E+02 1.693479 1.639645 -1.107337 2.343136 0.995238 3.741536 10.831304 0.462266 1.360000 -0.690298 -0.015115 -0.014291 0.011556 0.023795 0.000376 -0.004046 -0.002729 0.008609 -0.002875 -0.005840 -0.001275 0.007115 1.730295 2.001909 0.437137 -0.192480 1.761019 -0.125064 1.427958 -0.000000 34 H 6.209146 15.841542 1.306637 0.114142 1.116583 0.89084330E+01 0.88886873E+02 1.717115 1.697693 -0.677255 2.540830 0.999665 3.405905 9.283601 0.505966 1.213245 -0.726148 0.000576 0.001990 -0.018211 0.018328 -0.002653 0.001087 -0.000018 -0.003802 0.009116 -0.004899 0.001580 0.003319 1.711747 1.471025 0.028643 0.044234 1.451590 0.023960 2.212626 -0.000002 35 H 5.293864 17.504307 2.662955 0.044873 1.253783 0.97420263E+01 0.97858070E+02 1.726274 1.669187 -0.652825 2.513962 0.998853 3.563430 9.259607 0.568547 1.072487 -0.760703 -0.028212 0.011803 -0.010588 0.032362 -0.001010 0.002949 -0.000055 0.001049 -0.000806 -0.002944 -0.000411 0.003355 1.750183 2.329823 -0.186943 0.178692 1.513441 -0.082446 1.407284 0.000001 36 H 7.091456 0.054339 1.445746 0.094195 1.113629 0.86236829E+01 0.85508755E+02 1.711774 1.664050 -0.837458 2.454241 0.998240 3.571627 9.764098 0.513000 1.204124 -0.726166 -0.003455 -0.010799 -0.021636 0.024427 -0.000310 0.003674 0.000294 0.009794 0.019472 -0.008165 -0.000306 0.008471 1.723288 1.376800 0.017764 -0.002072 1.540813 -0.257636 2.252252 0.000001 37 H 7.028152 0.840439 2.804549 0.088864 1.117829 0.87141034E+01 0.87090766E+02 1.743170 1.693090 -0.989099 2.378819 0.997454 3.745594 10.459539 0.496807 1.233584 -0.717980 -0.004162 0.009463 0.017245 0.020107 -0.000575 -0.002045 0.002690 0.008009 -0.013710 -0.006362 -0.000437 0.006799 1.758292 1.394782 -0.077056 -0.035572 2.342354 0.222428 1.537740 0.000002 38 H 9.665852 15.839731 2.464227 0.113683 0.946717 0.72718863E+01 0.70158759E+02 1.629550 1.603453 -0.886325 2.446271 0.997352 3.605121 10.218708 0.478822 1.325858 -0.698154 0.017313 -0.007869 0.013366 0.023244 -0.002085 0.003393 0.001420 0.004124 -0.015590 -0.006798 0.000621 0.006177 1.640530 2.129823 -0.175556 0.164888 1.393013 -0.035028 1.398755 0.000000 39 H 8.799367 16.227347 1.214725 0.104671 0.990640 0.75470223E+01 0.72876749E+02 1.626724 1.592003 -0.680271 2.533578 0.999453 3.511402 9.687497 0.503674 1.259341 -0.713170 -0.007820 0.001196 -0.019303 0.020861 0.000240 0.001154 -0.001098 -0.005067 0.017862 -0.005649 -0.000591 0.006240 1.640668 1.371906 0.046111 -0.086337 1.385019 -0.019558 2.165080 0.000000 40 H 9.257008 0.074263 2.434418 0.042907 1.137547 0.87216156E+01 0.86565959E+02 1.713135 1.654665 -0.509903 2.574041 0.999728 3.724926 10.127622 0.524205 1.177212 -0.731617 0.023689 0.019380 -0.010054 0.032216 0.003294 -0.001868 -0.002425 0.001517 -0.009652 -0.004368 -0.001590 0.005958 1.738398 1.881276 0.418821 -0.284932 1.779066 -0.247544 1.554853 0.000004 41 H 9.547155 17.147482 4.523546 0.115015 0.921614 0.71555440E+01 0.69080270E+02 1.627739 1.613413 -0.969822 2.411107 0.995744 3.681751 10.599664 0.465066 1.364206 -0.689966 0.018237 -0.015382 0.004402 0.024261 -0.002936 -0.001116 -0.002745 0.007874 0.004502 -0.006725 0.002543 0.004182 1.632379 2.040825 -0.176187 0.181972 1.423343 -0.021169 1.432969 0.000001 42 H 8.535597 0.224600 4.667624 0.095728 1.029089 0.81641232E+01 0.81550356E+02 1.751434 1.720469 -1.212155 2.286968 0.993018 3.968772 11.665170 0.450998 1.359614 -0.689772 -0.008553 0.016570 0.007431 0.020073 0.000693 -0.001996 0.002122 -0.011902 0.006526 -0.007555 0.001513 0.006042 1.768468 1.489454 0.023529 0.016190 2.163152 0.377304 1.652797 0.000001 43 H 7.853752 13.919764 1.038354 0.132795 0.953892 0.70478667E+01 0.67651192E+02 1.658391 1.591279 -0.958941 2.418115 0.997355 3.590894 10.242964 0.473611 1.347307 -0.693471 -0.005036 0.004917 -0.017156 0.018544 -0.002093 0.002818 0.000187 0.000959 0.009964 -0.004343 -0.000419 0.004763 1.701915 1.328148 0.049564 0.043407 1.403035 0.104345 2.374562 -0.000000 44 H 8.903556 13.599165 2.158683 0.138780 1.143617 0.92472360E+01 0.93816530E+02 1.794467 1.767302 -1.057915 2.378364 0.997572 3.514847 9.894372 0.476648 1.266604 -0.713138 0.019028 -0.005458 0.008709 0.021626 -0.001206 0.001296 0.002201 0.007140 -0.008438 -0.005026 -0.000264 0.005290 1.794186 2.220084 -0.102733 0.073504 1.624121 0.032718 1.538353 -0.000002 45 H 0.437858 0.646631 6.592801 0.103871 1.188571 0.86592149E+01 0.85738094E+02 1.785279 1.670651 -0.895093 2.456324 0.999015 3.351350 9.082030 0.511784 1.208716 -0.727263 0.033786 -0.022397 0.029468 0.050115 -0.004112 0.005451 -0.009286 0.029356 -0.003740 -0.018969 0.000563 0.018406 1.817439 1.823441 -0.391276 0.286034 1.927595 -0.299832 1.701281 -0.000001 46 H 1.214661 2.066682 4.891193 0.132074 0.958293 0.68692208E+01 0.63669924E+02 1.491906 1.447430 -0.796194 2.508911 0.999867 3.027444 7.730160 0.577777 1.143718 -0.743393 0.033325 0.002479 -0.004138 0.033673 -0.002550 -0.000609 -0.010174 0.019596 -0.013673 -0.016509 0.004067 0.012443 1.494257 1.863141 0.036692 -0.109713 1.319773 -0.019024 1.299859 0.000002 47 H 10.654989 3.081004 4.158383 0.116932 0.938508 0.68771057E+01 0.65240119E+02 1.594111 1.543158 -0.992286 2.402097 0.998190 3.486744 9.707331 0.497222 1.298513 -0.703848 -0.017314 0.015785 -0.015772 0.028243 0.002291 0.002289 -0.014767 0.008070 -0.012521 -0.018298 0.006548 0.011751 1.598120 1.745526 -0.284447 0.209131 1.498544 -0.195895 1.550290 0.000002 48 H 9.981057 1.689934 5.810310 0.082358 1.029110 0.74309719E+01 0.72842195E+02 1.775359 1.660888 -1.295649 2.247566 0.993660 3.999690 11.825673 0.448851 1.392088 -0.682505 -0.042030 -0.002448 0.007672 0.042795 -0.001401 0.000870 -0.011378 0.021611 -0.005149 -0.017945 0.005871 0.012074 1.824056 2.433556 0.136190 -0.239929 1.541634 -0.008235 1.496978 0.000002 49 H 0.916601 3.608090 3.216910 0.115957 1.094535 0.88034345E+01 0.88323977E+02 1.749116 1.728372 -0.846150 2.468736 0.998204 3.537426 9.939824 0.479762 1.272488 -0.711494 0.022299 -0.002782 -0.000475 0.022477 -0.000844 0.004706 0.001241 0.008119 0.006223 -0.005724 -0.001558 0.007282 1.752881 2.095834 0.174147 -0.030851 1.571336 0.028097 1.591473 0.000002 50 H 12.827135 4.511923 3.303853 0.126375 1.027195 0.78119582E+01 0.76052372E+02 1.678524 1.629275 -0.686986 2.551268 0.999490 3.378578 9.344584 0.493734 1.274266 -0.711411 -0.011017 0.026410 0.000110 0.028616 -0.004343 0.002178 0.002455 -0.004276 -0.013396 -0.006857 -0.000298 0.007156 1.701461 1.381897 -0.092491 -0.058736 2.155328 0.225660 1.567159 0.000003 51 H 10.740714 12.938044 13.168214 0.109864 1.146709 0.91096404E+01 0.91357034E+02 1.742177 1.707536 -0.779192 2.491504 0.999016 3.471947 9.471939 0.508857 1.200244 -0.728476 0.003140 -0.023632 -0.007065 0.024864 -0.000559 0.006517 0.001616 -0.008217 -0.002961 -0.009105 0.003638 0.005466 1.751352 1.512290 0.059181 0.106568 2.107896 0.184502 1.633869 0.000003 52 H 10.396495 14.205947 14.005356 0.120016 0.941755 0.69876680E+01 0.66293849E+02 1.588242 1.542251 -0.682649 2.545770 0.999555 3.398836 9.342732 0.505774 1.276465 -0.709640 -0.007128 0.012285 0.022657 0.026740 -0.002220 -0.001555 0.003564 0.002927 0.015439 -0.005844 -0.001132 0.006976 1.611221 1.730584 -0.313469 -0.290191 1.442511 0.170132 1.660569 0.000003 53 H 9.486488 13.805652 11.257941 0.123350 1.037873 0.75918011E+01 0.72722670E+02 1.621275 1.557953 -0.856316 2.472199 0.999541 3.246026 8.646616 0.533318 1.198934 -0.728888 -0.021577 -0.024506 0.001580 0.032690 0.012596 0.008770 -0.007177 -0.002140 0.005911 -0.019573 0.007827 0.011746 1.630412 1.782428 0.354847 0.019261 1.705556 -0.045540 1.403252 0.000004 54 H 9.421864 15.242005 9.486778 0.091750 1.040463 0.73770321E+01 0.70806289E+02 1.686770 1.579803 -0.754747 2.519799 0.999653 3.392035 9.319460 0.502991 1.268691 -0.712098 -0.028659 -0.005540 -0.033439 0.044387 0.009258 0.012826 -0.006190 0.002789 0.001503 -0.018937 0.004811 0.014126 1.734407 1.872889 0.084090 0.505054 1.366165 0.021429 1.964168 0.000001 55 H 12.497423 17.203632 10.838128 0.112357 1.214653 0.89142830E+01 0.88933501E+02 1.812946 1.696737 -1.037299 2.396851 0.997439 3.371602 9.180608 0.506936 1.211083 -0.726687 0.037720 0.034788 -0.003767 0.051451 0.016337 0.007485 -0.004796 0.017071 -0.008733 -0.020646 0.000054 0.020592 1.843463 1.747062 0.429182 -0.061756 2.190256 -0.160247 1.593070 0.000000 56 H 12.675467 15.756412 12.562094 0.121517 1.071618 0.78395127E+01 0.75685511E+02 1.651866 1.577491 -1.006375 2.401392 0.998229 3.312983 8.853751 0.532975 1.190354 -0.730345 0.023549 0.003892 0.018107 0.029959 0.010877 0.005845 -0.007586 0.012164 -0.008070 -0.017311 0.003393 0.013918 1.673554 1.697906 0.032868 0.406436 1.480648 0.023108 1.842109 0.000003 57 H 10.541568 17.513363 23.747996 0.098937 0.993893 0.71241799E+01 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1.549649 9.616139 12.350945 -0.217026 31.537732 0.46776553E+03 0.11185870E+05 8.607702 7.198723 0.316657 2.071798 0.999515 29.932434 86.423196 0.616525 0.415445 -1.066192 -0.008173 -0.015825 0.005755 0.018717 0.007693 -0.020391 -0.003149 0.031282 0.035308 -0.023420 -0.008834 0.032254 9.246446 9.580286 -1.778210 0.919923 7.497444 -3.432561 10.661609 0.000000 415 C 0.270364 10.148658 12.075210 0.191448 29.123089 0.37428596E+03 0.84494482E+04 8.420413 6.582126 0.023764 2.043653 0.999603 24.838613 69.256347 0.625059 0.434070 -1.056536 -0.002219 0.006131 -0.036784 0.037357 0.000898 0.002834 -0.012755 -0.045883 0.003021 -0.023906 -0.004478 0.028384 9.566714 8.114709 -1.792200 0.822159 7.827868 -4.517449 12.757565 0.000002 416 C 12.558090 9.869719 13.036557 -0.218175 30.107520 0.40935538E+03 0.94711137E+04 8.320147 6.700327 0.409148 2.106922 0.999679 29.143024 82.853856 0.643699 0.411266 -1.068543 -0.006042 -0.024977 0.012836 0.028725 -0.013053 0.002827 0.012748 0.004638 -0.060998 -0.026734 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-0.559945 29.450283 0.48475721E+03 0.11366902E+05 7.478096 6.788684 0.564325 2.237990 0.997211 27.132180 70.666612 0.732673 0.356515 -1.139835 -0.018115 0.009740 0.012922 0.024291 0.019681 0.017817 -0.042301 0.028303 -0.021112 -0.060217 0.026638 0.033579 7.876985 10.766036 2.139849 0.017025 7.350115 0.316779 5.514804 -0.000004 513 O 2.094334 6.638378 5.576805 -0.597020 32.797801 0.53743191E+03 0.12908149E+05 8.056694 7.126325 0.630555 2.245083 0.997037 27.983559 73.334017 0.719659 0.354355 -1.143612 -0.021034 0.013818 0.001890 0.025238 0.035822 -0.011768 0.028597 0.085335 -0.001424 -0.069339 0.013357 0.055982 8.656644 13.153891 2.422131 -0.959270 6.390192 -0.738004 6.425847 -0.000001 514 O 0.175407 7.426289 4.853931 -0.625488 29.987316 0.53026729E+03 0.12713084E+05 7.541356 7.071564 0.545540 2.203180 0.996995 28.680093 75.472426 0.722408 0.353645 -1.142415 0.021288 0.005400 0.014834 0.026503 -0.047440 0.005003 -0.025962 -0.119430 0.078706 -0.089515 0.012788 0.076726 7.695369 6.379433 0.075374 0.097001 9.019227 -2.222841 7.687446 -0.000001 515 O 11.868331 1.291450 9.499198 -0.639698 33.179169 0.53785157E+03 0.12918837E+05 8.076985 7.089898 0.671086 2.244934 0.997649 28.561070 74.813039 0.727606 0.350468 -1.146940 0.003009 0.017967 -0.027094 0.032649 -0.047604 -0.040379 0.001013 -0.073116 -0.087572 -0.074923 -0.003319 0.078243 8.672580 6.770725 -2.420827 -0.048303 12.821182 0.956845 6.425834 -0.000004 516 O 9.992926 2.218830 9.019767 -0.568269 35.649945 0.54221804E+03 0.13092541E+05 8.567266 7.278135 0.106361 2.106696 0.990972 27.080424 71.880682 0.692402 0.366351 -1.130622 0.007629 0.010801 -0.000861 0.013252 0.026239 -0.018262 -0.032564 0.067259 0.057689 -0.060869 0.003753 0.057116 9.202055 12.949687 1.346100 3.102718 7.162020 0.719132 7.494459 -0.000003 517 O 4.420785 9.018413 4.843995 -0.591790 40.438635 0.66641195E+03 0.16938645E+05 9.366893 8.052477 -0.058624 2.024115 0.993852 28.746755 78.224229 0.660424 0.364878 -1.132039 0.005566 -0.007459 0.015726 0.018274 -0.027638 0.019386 0.015535 0.037391 0.001589 -0.045300 0.008806 0.036494 10.211704 12.608519 -2.160157 2.635844 8.989115 -2.603650 9.037477 -0.000001 518 O 6.585018 9.125279 5.055144 -0.594013 30.298527 0.51998730E+03 0.12386687E+05 7.593044 6.998233 0.633336 2.243424 0.996763 28.087014 73.305072 0.727995 0.353196 -1.144538 -0.007522 0.023202 -0.000743 0.024403 0.076320 -0.038087 0.010058 0.007243 0.031109 -0.092792 0.014577 0.078215 7.861681 8.287261 1.694157 -1.080807 8.013997 -1.698234 7.283784 -0.000001 519 O 5.572141 2.782141 9.134036 -0.655121 31.687840 0.55961597E+03 0.13583527E+05 7.788681 7.221420 0.487842 2.169179 0.997631 29.467519 77.742520 0.722100 0.349451 -1.147101 0.019487 -0.000774 -0.002053 0.019610 0.029232 0.016906 0.040425 -0.154746 0.090791 -0.098588 0.002836 0.095752 8.016415 6.655011 -0.157134 0.175566 10.561372 2.190985 6.832861 -0.000007 520 O 7.328849 3.691409 10.023344 -0.559945 29.450284 0.48475731E+03 0.11366905E+05 7.478097 6.788685 0.564325 2.237990 0.997211 27.132180 70.666614 0.732673 0.356515 -1.139835 -0.018115 -0.009740 -0.012922 0.024291 -0.019681 -0.017817 -0.042301 0.028303 -0.021112 -0.060217 0.026638 0.033579 7.876985 10.766034 -2.139849 -0.017021 7.350114 0.316778 5.514805 -0.000004 521 O 4.499916 11.474522 17.997305 -0.597020 32.797803 0.53743194E+03 0.12908150E+05 8.056695 7.126325 0.630555 2.245083 0.997037 27.983560 73.334019 0.719659 0.354355 -1.143612 0.021034 -0.013818 0.001890 0.025238 0.035822 0.011768 -0.028597 0.085335 -0.001424 -0.069339 0.013357 0.055982 8.656644 13.153892 2.422131 0.959271 6.390192 0.738004 6.425848 -0.000001 522 O 6.418843 10.686611 17.274431 -0.625488 29.987306 0.53026708E+03 0.12713078E+05 7.541354 7.071562 0.545541 2.203180 0.996995 28.680090 75.472411 0.722408 0.353645 -1.142416 -0.021288 -0.005400 0.014834 0.026503 -0.047440 -0.005003 0.025962 -0.119430 0.078705 -0.089514 0.012788 0.076726 7.695367 6.379432 0.075374 -0.097001 9.019224 2.222841 7.687445 -0.000001 523 O 7.914419 16.821450 21.919698 -0.639698 33.179166 0.53785150E+03 0.12918835E+05 8.076985 7.089897 0.671086 2.244934 0.997649 28.561070 74.813036 0.727606 0.350468 -1.146940 -0.003009 -0.017967 -0.027094 0.032649 -0.047605 0.040379 -0.001013 -0.073116 -0.087572 -0.074923 -0.003319 0.078243 8.672579 6.770724 -2.420827 0.048303 12.821180 -0.956845 6.425833 -0.000004 524 O 9.789824 15.894070 21.440267 -0.568269 35.649945 0.54221804E+03 0.13092542E+05 8.567266 7.278135 0.106361 2.106696 0.990972 27.080424 71.880682 0.692402 0.366351 -1.130622 -0.007629 -0.010801 -0.000861 0.013252 0.026239 0.018262 0.032564 0.067259 0.057689 -0.060869 0.003753 0.057116 9.202055 12.949687 1.346100 -3.102718 7.162019 -0.719132 7.494459 -0.000003 525 O 2.173465 9.094487 17.264495 -0.591790 40.438636 0.66641195E+03 0.16938646E+05 9.366893 8.052477 -0.058623 2.024115 0.993852 28.746755 78.224230 0.660424 0.364878 -1.132039 -0.005566 0.007459 0.015726 0.018274 -0.027638 -0.019386 -0.015535 0.037391 0.001589 -0.045300 0.008806 0.036494 10.211704 12.608519 -2.160157 -2.635844 8.989115 2.603651 9.037477 -0.000001 526 O 0.009232 8.987621 17.475644 -0.594013 30.298528 0.51998730E+03 0.12386687E+05 7.593044 6.998233 0.633336 2.243424 0.996763 28.087014 73.305072 0.727995 0.353196 -1.144538 0.007522 -0.023202 -0.000743 0.024403 0.076320 0.038087 -0.010058 0.007243 0.031109 -0.092792 0.014577 0.078215 7.861681 8.287261 1.694158 1.080807 8.013997 1.698234 7.283784 -0.000002 527 O 1.022109 15.330759 21.554536 -0.655121 31.687832 0.55961580E+03 0.13583522E+05 7.788679 7.221419 0.487842 2.169179 0.997631 29.467517 77.742510 0.722100 0.349451 -1.147101 -0.019487 0.000774 -0.002053 0.019610 0.029232 -0.016906 -0.040425 -0.154746 0.090791 -0.098588 0.002836 0.095752 8.016413 6.655010 -0.157134 -0.175566 10.561370 -2.190984 6.832858 -0.000007 528 O 12.453901 14.421491 22.443843 -0.559945 29.450284 0.48475724E+03 0.11366903E+05 7.478097 6.788684 0.564325 2.237990 0.997211 27.132180 70.666615 0.732673 0.356515 -1.139835 0.018115 0.009740 -0.012922 0.024291 -0.019681 0.017817 0.042301 0.028303 -0.021112 -0.060217 0.026638 0.033579 7.876986 10.766037 -2.139850 0.017025 7.350115 -0.316779 5.514804 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000042 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= 51180 The rms potential error without charges in kcal/mol is= 12.33429 The rms potential error with partial charges in kcal/mol is= 0.72050 The RRMSE value at monopole order= 0.05841 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72105 The RRMSE value at monopole order with cloud penetration is= 0.05846 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37067 The RRMSE value at dipole order= 0.03005 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37359 The RRMSE value at dipole order with cloud penetration= 0.03029 ****************************************************** 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.