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3.209436 11.836802 -0.100420 C 15.404102 3.675117 12.928546 0.496998 C 13.266748 -1.009946 3.485919 0.102718 C 4.552671 21.403719 3.571045 -0.016713 C 4.573515 21.705962 2.234563 -0.102426 C 4.510961 23.888096 1.115154 0.483678 C 10.815009 -1.517329 10.204507 0.135513 C 11.695997 -1.078671 12.075155 -0.025234 C 10.479663 -1.538197 12.339047 -0.100415 C 8.641248 -2.247162 10.825928 0.497030 S -0.305160 6.396080 17.219546 -0.453999 S -2.556083 7.987694 14.702789 -0.453985 S -6.229780 16.655497 6.698796 -0.453987 S -8.284702 18.108513 3.941983 -0.454010 S 17.070946 -0.572254 7.132727 -0.453986 S 14.820020 -3.547638 7.012699 -0.454009 S 2.458272 9.760457 3.508052 -0.453999 S 0.403352 6.646480 3.628080 -0.453985 S 8.382900 -5.823425 18.210841 -0.453986 S 6.132010 -4.439655 20.847626 -0.454000 S 11.146426 10.444783 11.074709 -0.454009 S 9.091540 12.105744 13.711494 -0.453987 S -4.649250 18.682801 4.062011 -0.453985 S -6.900140 20.274463 6.578768 -0.454000 S -1.885724 4.368725 14.582761 -0.454009 S -3.940610 5.821794 17.339574 -0.453987 S 12.726990 11.714658 14.148830 -0.453999 S 10.476067 8.739276 14.268858 -0.453986 S 6.802370 -2.526254 17.773505 -0.453987 S 4.747448 -5.640233 17.653477 -0.454009 S 4.038796 6.463278 3.070716 -0.453987 S 1.787870 7.846998 0.433931 -0.454009 S 15.490422 -1.842071 10.206848 -0.453999 S 13.435502 -0.181160 7.570063 -0.453985 Br -2.283067 7.371195 20.511803 -0.578855 Br -0.977484 6.447875 11.410532 -0.578836 Br -3.342050 15.037053 4.520841 -0.578829 Br -10.773125 20.291660 6.119937 -0.578799 Br 15.093005 1.791343 4.642146 -0.578830 Br 16.398660 -5.628878 9.992329 -0.578799 Br 5.346035 8.683539 5.998632 -0.578855 Br -2.085111 7.441043 0.648449 -0.578836 Br 6.404948 -9.162137 17.409165 -0.578836 Br 7.710654 -0.818596 21.160252 -0.578855 Br 14.034185 13.140145 10.762083 -0.578798 Br 6.603088 9.128034 14.513171 -0.578829 Br -6.627202 19.657854 0.769754 -0.578836 Br -5.321496 18.734706 9.871025 -0.578855 Br 1.002035 2.750323 16.760716 -0.578799 Br -6.429062 8.004900 15.161620 -0.578830 Br 10.749083 14.078301 16.639411 -0.578854 Br 12.054666 6.657979 11.289228 -0.578835 Br 9.690100 -3.603219 15.282925 -0.578829 Br 2.259025 -4.845615 20.633108 -0.578799 Br 2.060855 3.124581 3.872392 -0.578830 Br 3.366510 11.468051 0.121305 -0.578799 Br 18.378185 0.853298 10.519474 -0.578855 Br 10.947039 -3.158884 6.768386 -0.578835 N -2.012018 4.029041 19.530085 -0.222115 N -1.468144 2.103701 20.455833 -0.005869 N 0.516213 0.903275 20.338784 -0.459763 N -0.707058 10.024999 17.138038 -0.232262 N -0.639274 11.359366 18.789487 -0.015924 N -0.743518 10.946548 20.998512 -0.447285 N -4.218837 5.589403 12.392251 -0.222131 N -6.215369 5.460382 11.466503 -0.005887 N -8.008586 6.931119 11.583551 -0.459736 N 0.999265 8.818408 14.784298 -0.232276 N 2.234703 9.327068 13.132849 -0.015944 N 1.880213 9.091140 10.923823 -0.447310 N -2.658445 17.704179 6.671768 -0.222133 N -1.176243 18.196896 8.227450 -0.005826 N -1.367366 18.129340 10.540755 -0.459758 N 18.191228 14.472716 4.275465 -0.232250 N 18.888002 12.597736 3.560404 -0.015888 N -5.143285 11.646736 3.713632 -0.447290 N -8.486425 21.825161 3.969010 -0.222132 N 0.172036 -1.186887 2.413329 -0.005880 N 17.548315 23.184050 0.100023 -0.459757 N 16.269440 15.831660 6.365314 -0.232270 N 14.269444 15.863613 7.080374 -0.015872 N 12.695166 17.463359 6.927147 -0.447284 N 15.364100 2.612259 8.027403 -0.222133 N 15.907990 4.376661 9.231939 -0.005826 N 17.892361 4.875518 10.330068 -0.459758 N 7.981001 22.116360 4.030727 -0.232250 N 8.048758 22.879354 2.049414 -0.015888 N 16.632509 0.425137 1.302431 -0.447290 N 13.157310 -4.349447 10.244942 -0.222132 N 11.160786 -5.086652 10.819544 -0.005880 N 0.679546 18.853025 9.487318 -0.459757 N 9.687353 20.681277 6.252521 -0.232270 N 10.922797 18.996754 6.637718 -0.015872 N 10.568325 17.201659 7.946533 -0.447284 N 6.029595 9.212701 2.613375 -0.222115 N 7.511781 10.313591 1.408839 -0.005869 N 7.320643 12.350740 0.310711 -0.459763 N 0.815022 8.753211 6.610052 -0.232262 N 1.511822 9.071459 8.591365 -0.015924 N 3.544845 9.679665 9.338347 -0.447285 N 0.201585 4.811532 0.395837 -0.222131 N -8.515971 -9.603200 21.102792 -0.005887 N 0.172035 0.781454 1.153460 -0.459736 N -1.106796 9.883580 4.388257 -0.232276 N -3.106797 10.486860 4.003061 -0.015944 N -4.681093 9.554276 2.694245 -0.447310 N 6.676011 -6.640899 15.005626 -0.222131 N 7.219872 -6.479961 12.875342 -0.005888 N 9.204230 -5.778391 11.894262 -0.459736 N 16.669008 4.719378 0.112792 -0.232276 N 16.736769 2.622017 0.442656 -0.015944 N 7.944490 -11.371285 20.262170 -0.447310 N 4.469287 -1.239555 19.925922 -0.222115 N 2.472768 -0.373329 20.277068 -0.005869 N 9.367554 11.076593 0.210687 -0.459763 N 18.375362 7.361051 0.244738 -0.232262 N 19.610822 8.536914 1.510991 -0.015924 N 19.256362 10.567939 2.411200 -0.447285 N 14.717760 9.943857 11.996414 -0.222132 N -9.864358 8.350250 11.645268 -0.005880 N 16.008788 6.380657 10.430091 -0.459757 N 9.503166 13.634810 10.396041 -0.232269 N 10.199949 15.191542 9.129788 -0.015872 N 12.232960 15.534336 8.229578 -0.447284 N 8.889817 10.224044 16.916710 -0.222133 N 8.860294 10.790487 19.046994 -0.005826 N 8.860308 12.895233 20.028073 -0.459758 N 7.581350 11.145497 10.527986 -0.232250 N 5.581344 10.510264 10.198122 -0.015888 N 4.007068 9.843102 11.660165 -0.447290 N -6.356139 16.315719 1.751472 -0.222131 N 20.252022 14.390361 0.825724 -0.005887 N -3.827920 13.189938 0.942773 -0.459736 N 3.636858 -2.261969 4.143519 -0.232276 N 3.704619 -0.927633 2.492070 -0.015944 N -5.087660 23.233199 0.283045 -0.447310 N -8.562863 17.876215 8.889306 -0.222116 N -10.559382 17.747212 9.815054 -0.005869 N -3.664596 -5.355745 9.698006 -0.459763 N 5.343212 -3.468515 6.497259 -0.232262 N 6.578672 -2.959824 8.148708 -0.015924 N 6.224212 -3.195711 10.357734 -0.447285 N 1.685610 5.417408 14.609789 -0.222132 N 3.167792 5.910096 13.054107 -0.005880 N 2.976638 5.842496 10.740802 -0.459757 N -3.528984 2.185990 17.006092 -0.232270 N -2.832201 0.311024 17.721153 -0.015872 N -0.799190 -0.639979 17.567925 -0.447284 N -4.142333 9.538441 17.312547 -0.222133 N -4.171856 11.100114 18.868228 -0.005826 N -4.171842 10.897403 21.181534 -0.459758 N -5.450800 3.544895 14.916243 -0.232250 N -7.450806 3.576835 14.201183 -0.015888 N -9.025082 5.176583 14.354410 -0.447290 N 11.020132 14.899154 13.254154 -0.222115 N 11.564006 16.663533 12.049618 -0.005869 N -12.515937 17.162369 10.951489 -0.459763 N -13.739208 9.829639 17.250830 -0.232261 N -13.671424 10.592671 19.232143 -0.015924 N -13.775668 12.712159 19.979126 -0.447285 N 8.813313 7.937406 11.036615 -0.222131 N 6.816781 7.200190 10.462013 -0.005887 N 5.023564 6.566201 11.794239 -0.459736 N -12.032885 8.394514 15.029036 -0.232276 N -10.797447 6.709984 14.643839 -0.015944 N 14.912363 4.914864 13.335024 -0.447310 N 10.373705 -3.073993 18.668182 -0.222133 N 11.855907 -1.973080 19.872718 -0.005826 N 11.664784 0.064089 20.970846 -0.459758 N 5.159078 -3.533559 14.671505 -0.232250 N 5.855852 -3.215348 12.690192 -0.015889 N 7.888865 -2.607156 11.943210 -0.447290 N 4.545725 -7.475120 20.885720 -0.222132 N 13.204186 2.683449 0.178765 -0.005880 N 4.516165 -11.505212 20.128097 -0.459757 N 3.237290 -2.403148 16.893300 -0.232269 N 1.237294 -1.799860 17.278496 -0.015872 N -0.336984 -2.732419 18.587312 -0.447284 N 2.331950 5.645865 6.275931 -0.222133 N 2.875840 5.806842 8.406215 -0.005826 N 4.860211 6.508431 9.387295 -0.459758 N -5.051149 -7.567269 21.168765 -0.232250 N -4.983392 -9.664636 20.838901 -0.015888 N 3.600359 0.915380 1.019387 -0.447290 N 0.125160 11.047116 1.355635 -0.222132 N -1.871364 11.913335 1.004489 -0.005880 N -12.352604 -1.210056 21.070870 -0.459757 N -3.344797 -4.925598 21.036819 -0.232270 N -2.109353 -3.749759 19.770566 -0.015872 N -2.463825 -1.718752 18.870357 -0.447284 N 19.061745 -2.343014 9.285143 -0.222115 N 20.543931 -3.936615 9.636289 -0.005869 N 20.352793 -5.906184 10.851466 -0.459763 N 13.847172 1.347970 10.885516 -0.232262 N 14.543972 2.904725 12.151769 -0.015924 N 16.576995 3.247536 13.051979 -0.447285 N 13.233735 -2.062920 4.364847 -0.222131 N 4.516179 23.077174 2.234563 -0.005887 N 13.204185 0.608211 1.253484 -0.459736 N 11.925354 -1.141347 10.753571 -0.232276 N 9.925353 -1.776573 11.083435 -0.015944 N 8.351057 -2.443763 9.621392 -0.447310 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 Cu -2.015144 5.838516 18.655626 0.393429 99.452809 0.20089201E+04 0.65613215E+05 19.122721 15.897294 0.497248 1.951353 0.997806 54.628175 155.228379 0.397523 0.471753 -1.088633 -0.005004 0.033075 0.036586 0.049574 0.008598 -0.023227 0.005871 0.184473 -0.094318 -0.078018 -0.034008 0.112027 23.780777 13.336301 0.286386 0.007883 30.503604 -4.820618 27.502425 0.000003 2 Cu -2.511791 6.189623 13.266710 0.393437 99.451575 0.20088284E+04 0.65611579E+05 19.126535 15.900251 0.496979 1.951270 0.997806 54.631359 155.255335 0.397349 0.471950 -1.088484 0.032832 0.006305 -0.036590 0.049563 -0.051288 -0.012993 0.020325 -0.154218 -0.094228 -0.077890 -0.034185 0.112075 23.785597 28.419086 5.619114 4.549204 15.427434 1.600442 27.510271 0.000001 3 Cu -4.224398 17.004187 5.624503 0.393429 99.431305 0.20083401E+04 0.65590823E+05 19.123470 15.897939 0.497184 1.951334 0.997805 54.629304 155.237435 0.397397 0.471928 -1.088511 0.015967 -0.040813 -0.023174 0.049575 0.014712 -0.069971 -0.060227 0.008383 0.116208 -0.077569 -0.034496 0.112064 23.781486 30.394770 0.154736 6.895303 22.161175 4.918269 18.788514 0.000004 4 Cu -8.624392 20.115456 5.016276 0.393419 99.474326 0.20095348E+04 0.65640285E+05 19.127647 15.901424 0.497105 1.951308 0.997806 54.632399 155.263879 0.397396 0.471854 -1.088542 -0.043803 0.001435 0.023159 0.049569 0.008801 0.033772 0.086431 -0.024930 0.116286 -0.078054 -0.034466 0.112520 23.786869 22.986151 -2.467414 -2.340495 29.581863 -8.141272 18.792594 0.000003 5 Cu 15.360958 0.950207 6.897565 0.393430 99.431137 0.20083363E+04 0.65590678E+05 19.123468 15.897939 0.497178 1.951332 0.997805 54.629234 155.237301 0.397396 0.471929 -1.088510 -0.005004 0.015166 -0.046932 0.049574 -0.024412 0.004454 -0.022018 0.155809 -0.180431 -0.077568 -0.034496 0.112064 23.781477 13.336786 -0.136666 -0.252155 32.430312 3.709697 25.577335 0.000002 6 Cu 14.864344 -3.892262 9.287910 0.393419 99.474116 0.20095302E+04 0.65640107E+05 19.127640 15.901421 0.497097 1.951306 0.997806 54.632316 155.263700 0.397395 0.471855 -1.088542 0.032833 -0.034851 0.012821 0.049568 0.014404 0.051224 0.044105 -0.043414 0.238058 -0.078053 -0.034466 0.112519 23.786856 28.421738 1.128502 -7.140264 23.104677 -6.032118 19.834154 0.000002 7 Cu 4.463657 8.655749 3.743213 0.393429 99.452805 0.20089206E+04 0.65613235E+05 19.122719 15.897294 0.497250 1.951354 0.997806 54.628186 155.228405 0.397523 0.471753 -1.088633 0.015949 0.000331 0.046937 0.049574 -0.067935 0.022559 0.003556 -0.090448 -0.180490 -0.078018 -0.034009 0.112027 23.780771 30.391923 5.893641 -3.581726 15.371784 -0.999070 25.578605 0.000003 8 Cu 0.063631 6.573352 1.352869 0.393437 99.451591 0.20088293E+04 0.65611618E+05 19.126535 15.900254 0.496980 1.951270 0.997806 54.631374 155.255380 0.397349 0.471950 -1.088484 -0.043792 0.019341 -0.012834 0.049564 0.024848 -0.024161 -0.062543 0.015701 0.238082 -0.077890 -0.034185 0.112075 23.785595 22.983869 -0.791394 3.306968 28.538868 8.743203 19.834049 0.000002 9 Cu 6.672896 -6.788322 17.009923 0.393437 99.451638 0.20088304E+04 0.65611649E+05 19.126518 15.900240 0.496993 1.951274 0.997806 54.631422 155.255397 0.397350 0.471949 -1.088485 -0.005000 -0.048216 0.010333 0.049564 0.016059 0.019172 0.016790 0.145858 -0.209919 -0.077890 -0.034185 0.112075 23.785570 13.339108 -0.150271 0.245338 24.083146 1.113545 33.934457 0.000002 10 Cu 6.176322 -2.296960 20.008494 0.393428 99.452875 0.20089226E+04 0.65613311E+05 19.122721 15.897297 0.497252 1.951354 0.997806 54.628219 155.228482 0.397523 0.471753 -1.088633 0.032852 0.028531 0.023755 0.049574 0.037141 -0.037777 -0.063795 -0.078330 0.133557 -0.078019 -0.034008 0.112027 23.780771 28.416149 -6.747188 2.591491 25.867970 4.430434 17.058195 0.000003 11 Cu 13.151821 11.200801 11.913841 0.393418 99.474317 0.20095345E+04 0.65640274E+05 19.127647 15.901423 0.497104 1.951308 0.997806 54.632402 155.263898 0.397396 0.471854 -1.088542 0.015954 0.040466 -0.023772 0.049570 0.053481 0.047828 0.057305 0.014120 0.133667 -0.078053 -0.034466 0.112519 23.786871 30.399882 -6.048573 -3.314596 23.897565 -3.921905 17.063165 0.000004 12 Cu 8.751836 10.171928 14.912413 0.393430 99.431291 0.20083400E+04 0.65590817E+05 19.123469 15.897939 0.497187 1.951334 0.997805 54.629295 155.237403 0.397397 0.471928 -1.088511 -0.043802 -0.020794 -0.010331 0.049576 -0.033381 -0.009101 -0.023280 -0.133728 -0.209935 -0.077569 -0.034496 0.112064 23.781484 22.978738 3.258857 -0.967386 14.435903 -0.601262 33.929811 0.000003 13 Cu -6.359254 18.125211 2.625931 0.393437 99.451831 0.20088350E+04 0.65611835E+05 19.126540 15.900256 0.496991 1.951273 0.997806 54.631486 155.255634 0.397350 0.471949 -1.088485 -0.005000 0.033056 -0.036591 0.049564 0.008575 0.023493 -0.005474 0.184421 -0.094227 -0.077890 -0.034184 0.112075 23.785600 13.339120 0.287601 -0.007472 30.507396 4.822478 27.510285 0.000003 14 Cu -6.855828 18.476419 8.014847 0.393429 99.452876 0.20089226E+04 0.65613310E+05 19.122716 15.897293 0.497255 1.951355 0.997805 54.628229 155.228486 0.397524 0.471753 -1.088634 0.032852 0.006307 0.036587 0.049574 -0.051286 0.013277 -0.019942 -0.154288 -0.094317 -0.078019 -0.034008 0.112027 23.780767 28.416146 5.617847 -4.547544 15.423739 -1.599409 27.502416 0.000003 15 Cu 0.119671 4.717436 15.657054 0.393419 99.474264 0.20095330E+04 0.65640212E+05 19.127643 15.901420 0.497103 1.951307 0.997806 54.632375 155.263817 0.397396 0.471854 -1.088542 0.015954 -0.040819 0.023159 0.049569 0.014680 0.070230 0.060650 0.008326 0.116287 -0.078053 -0.034466 0.112519 23.786867 30.399887 0.153705 -6.895521 22.168127 -4.920365 18.792586 0.000002 16 Cu -4.280314 7.828717 16.265281 0.393430 99.431293 0.20083397E+04 0.65590806E+05 19.123469 15.897938 0.497186 1.951334 0.997805 54.629296 155.237410 0.397397 0.471928 -1.088511 -0.043801 0.001450 -0.023174 0.049575 0.008808 -0.033460 -0.086044 -0.025015 0.116208 -0.077568 -0.034496 0.112064 23.781484 22.978741 -2.467189 2.338585 29.577198 8.140370 18.788514 0.000002 17 Cu 11.017006 13.237123 14.383992 0.393429 99.452816 0.20089209E+04 0.65613249E+05 19.122719 15.897295 0.497250 1.951354 0.997806 54.628194 155.228432 0.397523 0.471753 -1.088633 -0.005004 0.015147 0.046937 0.049574 -0.024414 -0.004167 0.022455 0.155748 -0.180490 -0.078019 -0.034008 0.112027 23.780770 13.336302 -0.136366 0.251961 32.427399 -3.709910 25.578610 0.000003 18 Cu 10.520359 8.394609 11.993647 0.393437 99.451611 0.20088297E+04 0.65611620E+05 19.126520 15.900241 0.496992 1.951273 0.997806 54.631406 155.255374 0.397350 0.471950 -1.088485 0.032833 -0.034841 -0.012835 0.049564 0.014392 -0.050913 -0.043627 -0.043448 0.238083 -0.077890 -0.034185 0.112075 23.785575 28.419051 1.130227 7.140873 23.103641 6.032204 19.834033 0.000003 19 Cu 8.807752 -3.630966 17.538344 0.393430 99.431299 0.20083402E+04 0.65590824E+05 19.123464 15.897935 0.497188 1.951335 0.997805 54.629319 155.237455 0.397397 0.471928 -1.088511 0.015967 0.000337 -0.046933 0.049576 -0.067953 -0.022244 -0.003140 -0.090497 -0.180433 -0.077569 -0.034496 0.112064 23.781473 30.394754 5.894164 3.581594 15.372342 0.998815 25.577323 0.000002 20 Cu 4.407758 -5.713318 19.928688 0.393419 99.474420 0.20095372E+04 0.65640375E+05 19.127647 15.901424 0.497110 1.951309 0.997805 54.632447 155.263981 0.397396 0.471854 -1.088543 -0.043803 0.019339 0.012822 0.049570 0.024847 0.024508 0.062995 0.015661 0.238060 -0.078053 -0.034466 0.112519 23.786869 22.986150 -0.793250 -3.307084 28.540292 -8.742613 19.834166 0.000003 21 Cu 2.328808 5.498404 4.271634 0.393430 99.431136 0.20083361E+04 0.65590668E+05 19.123465 15.897936 0.497179 1.951333 0.997805 54.629232 155.237275 0.397397 0.471929 -1.088511 -0.005004 -0.048227 -0.010331 0.049574 0.016063 -0.018914 -0.016340 0.145974 -0.209934 -0.077568 -0.034496 0.112064 23.781480 13.336791 -0.150046 -0.244421 24.077854 -1.112487 33.929796 0.000003 22 Cu 1.832194 9.989709 1.273063 0.393419 99.474209 0.20095321E+04 0.65640180E+05 19.127646 15.901424 0.497099 1.951306 0.997806 54.632346 155.263772 0.397395 0.471855 -1.088542 0.032834 0.028529 -0.023771 0.049569 0.037160 0.038085 0.064194 -0.078211 0.133667 -0.078053 -0.034466 0.112519 23.786867 28.421756 -6.747931 -2.592756 25.875678 -4.432326 17.063166 0.000003 23 Cu 17.495807 -1.086069 9.367716 0.393429 99.452659 0.20089172E+04 0.65613109E+05 19.122720 15.897297 0.497242 1.951352 0.997806 54.628111 155.228256 0.397523 0.471754 -1.088632 0.015948 0.040483 0.023755 0.049573 0.053504 -0.047555 -0.056881 0.014233 0.133558 -0.078018 -0.034009 0.112027 23.780772 30.391923 -6.048656 3.313236 23.892195 3.920085 17.058197 0.000003 24 Cu 13.095781 -2.114998 6.369144 0.393437 99.451646 0.20088301E+04 0.65611648E+05 19.126542 15.900257 0.496980 1.951270 0.997806 54.631382 155.255410 0.397349 0.471950 -1.088484 -0.043792 -0.020785 0.010333 0.049564 -0.033348 0.009439 0.023672 -0.133632 -0.209919 -0.077890 -0.034185 0.112075 23.785607 22.983878 3.259620 0.968085 14.438426 0.602484 33.934517 0.000004 25 Cu -0.630443 8.323505 15.961168 0.341713 102.410664 0.19940503E+04 0.64602812E+05 19.079270 15.535401 0.796982 2.044195 0.996791 53.921674 149.527032 0.416534 0.453879 -1.106068 0.001354 0.001948 -0.000009 0.002373 -0.036591 0.079450 -0.055948 0.025840 0.023162 -0.076790 -0.042664 0.119454 24.715688 24.003314 7.063589 -6.116137 28.999660 4.325690 21.144091 0.000001 26 Cu -8.057419 16.250386 5.320389 0.341713 102.415237 0.19941753E+04 0.64608427E+05 19.080558 15.536464 0.797040 2.044213 0.996792 53.922388 149.535013 0.416493 0.453913 -1.106038 -0.001361 -0.001941 0.000017 0.002370 -0.023576 0.079450 -0.055945 0.016616 0.105891 -0.076849 -0.042645 0.119493 24.717185 25.429547 6.058788 -6.116746 29.711497 4.325163 19.010511 0.000000 27 Cu 16.745648 -2.625764 6.092697 0.341712 102.415403 0.19941791E+04 0.64608572E+05 19.080562 15.536466 0.797051 2.044216 0.996792 53.922462 149.535168 0.416494 0.453912 -1.106039 0.001383 -0.000955 -0.001673 0.002371 0.087127 -0.007804 0.017720 -0.040821 -0.177280 -0.076850 -0.042644 0.119494 24.717192 24.005737 -8.830031 -3.059228 19.363843 1.239949 30.781997 0.000000 28 Cu 0.630647 8.769287 4.548082 0.341714 102.410450 0.19940438E+04 0.64602555E+05 19.079262 15.535389 0.796977 2.044194 0.996791 53.921566 149.526744 0.416534 0.453880 -1.106068 -0.001377 0.000949 0.001682 0.002372 0.080627 -0.019051 0.001788 -0.077613 -0.177321 -0.076789 -0.042664 0.119454 24.715686 25.426508 -8.325319 -2.187502 17.938590 2.471439 30.781959 -0.000000 29 Cu 8.057633 -5.697340 20.509249 0.341714 102.410572 0.19940482E+04 0.64602727E+05 19.079265 15.535397 0.796979 2.044194 0.996791 53.921633 149.526923 0.416534 0.453879 -1.106068 0.001385 -0.000971 0.001663 0.002372 -0.050327 -0.071295 0.038751 0.056220 0.114127 -0.076789 -0.042665 0.119454 24.715681 24.004812 1.765497 9.176186 26.852597 -5.563179 23.289633 0.000001 30 Cu 9.318804 11.841063 11.413086 0.341711 102.415393 0.19941786E+04 0.64608556E+05 19.080567 15.536469 0.797044 2.044214 0.996792 53.922447 149.535167 0.416493 0.453912 -1.106039 -0.001376 0.000980 -0.001663 0.002371 -0.056836 -0.060016 0.054674 0.019457 0.114123 -0.076849 -0.042645 0.119494 24.717200 25.427608 2.268260 8.304797 25.431889 -6.797147 23.292103 0.000001 31 Cu -4.974517 20.610251 5.320389 0.341715 102.410256 0.19940397E+04 0.64602398E+05 19.079253 15.535385 0.796969 2.044192 0.996791 53.921485 149.526545 0.416533 0.453880 -1.106067 0.001385 0.001925 -0.000009 0.002372 -0.036581 -0.079231 0.056257 0.025899 0.023162 -0.076789 -0.042665 0.119454 24.715669 24.004793 7.064104 6.116994 28.998125 -4.324486 21.144090 -0.000001 32 Cu -3.713346 3.963641 15.961168 0.341712 102.415293 0.19941766E+04 0.64608478E+05 19.080562 15.536468 0.797042 2.044214 0.996792 53.922404 149.535054 0.416493 0.453913 -1.106038 -0.001376 -0.001930 0.000017 0.002371 -0.023559 -0.079229 0.056259 0.016713 0.105891 -0.076849 -0.042645 0.119494 24.717191 25.427582 6.058086 6.116705 29.713476 -4.325232 19.010516 0.000000 33 Cu 12.401707 9.661167 15.188860 0.341714 102.410514 0.19940466E+04 0.64602669E+05 19.079265 15.535398 0.796976 2.044194 0.996791 53.921598 149.526847 0.416534 0.453880 -1.106068 0.001354 -0.000982 0.001682 0.002372 0.087101 0.008036 -0.017366 -0.040988 -0.177322 -0.076789 -0.042665 0.119454 24.715682 24.003297 -8.828485 3.059262 19.361791 -1.238603 30.781958 0.000000 34 Cu 4.974731 -3.517443 16.733475 0.341713 102.415049 0.19941711E+04 0.64608266E+05 19.080551 15.536461 0.797033 2.044211 0.996792 53.922307 149.534823 0.416493 0.453913 -1.106038 -0.001360 0.000985 -0.001672 0.002370 0.080594 0.019307 -0.001450 -0.077774 -0.177279 -0.076848 -0.042645 0.119493 24.717174 25.429550 -8.326631 2.188766 17.940002 -2.470954 30.781969 0.000000 35 Cu 3.713498 6.589320 0.772308 0.341713 102.415317 0.19941776E+04 0.64608513E+05 19.080558 15.536465 0.797047 2.044215 0.996792 53.922429 149.535094 0.416494 0.453912 -1.106039 0.001383 -0.000971 -0.001663 0.002371 -0.050321 0.071553 -0.038359 0.056313 0.114123 -0.076849 -0.042644 0.119493 24.717186 24.005736 1.765558 -9.176659 26.853722 5.564141 23.292099 -0.000000 36 Cu 13.662797 -0.445797 9.868471 0.341714 102.410477 0.19940456E+04 0.64602624E+05 19.079259 15.535392 0.796980 2.044195 0.996791 53.921594 149.526809 0.416534 0.453880 -1.106068 -0.001377 0.000982 0.001664 0.002373 -0.056812 0.060300 -0.054300 0.019537 0.114127 -0.076789 -0.042664 0.119454 24.715674 25.426497 2.268136 -8.303714 25.430899 6.797031 23.289626 0.000000 37 H -0.204898 3.101381 19.217246 0.110827 1.464143 0.11547736E+02 0.12521931E+03 2.171068 2.021290 -1.558998 2.131079 0.992297 4.113420 12.409979 0.425736 1.326757 -0.697188 0.044035 0.010823 -0.026393 0.052468 0.005416 -0.006669 -0.009934 0.003640 -0.030324 -0.015953 0.000129 0.015823 2.195338 2.652530 0.012475 -0.527917 1.923464 -0.160345 2.010019 -0.000000 38 H -3.874741 3.956556 20.332400 0.124114 1.299971 0.94876789E+01 0.96264835E+02 1.934269 1.785558 -0.817558 2.509608 0.999506 3.261518 8.993932 0.479048 1.260141 -0.718581 -0.042756 0.020705 0.005419 0.047814 -0.004909 -0.011737 -0.012289 0.020626 -0.037745 -0.025037 0.004284 0.020753 2.003452 2.397189 -0.615232 -0.095033 2.062976 0.049968 1.550192 -0.000001 39 H 5.346711 14.037721 0.014897 0.142690 1.352500 0.10012203E+02 0.10433639E+03 2.046560 1.873270 -1.404157 2.226752 0.994377 3.707022 10.818231 0.447196 1.314324 -0.701696 -0.037647 -0.020969 0.022426 0.048579 -0.003631 -0.013232 -0.008231 0.017827 -0.029788 -0.020665 0.000893 0.019773 2.122789 2.120658 0.427809 -0.448573 2.248821 -0.490153 1.998889 -0.000000 40 H -0.717473 9.416818 19.017199 0.098315 1.421698 0.10969484E+02 0.11712158E+03 2.103812 1.948850 -1.537229 2.135812 0.992457 4.086682 12.129235 0.441828 1.298380 -0.702819 0.002391 -0.044627 0.024157 0.050802 -0.005158 0.004885 -0.003571 -0.025233 -0.012963 -0.013460 -0.003295 0.016756 2.146153 1.573752 0.046818 -0.081046 2.585814 -0.473937 2.278892 0.000000 41 H -0.472483 11.480977 15.744096 0.123031 1.248500 0.88159050E+01 0.87408846E+02 1.843483 1.689579 -0.752675 2.534350 0.999765 3.181647 8.540616 0.508740 1.214288 -0.728696 0.005456 0.014750 -0.044007 0.046733 0.003750 -0.004848 -0.007217 -0.032115 0.044104 -0.024269 0.003896 0.020373 1.936924 1.489382 -0.016570 -0.289177 1.521932 -0.097792 2.799459 -0.000001 42 H -0.594098 13.074598 17.584951 0.135692 1.440913 0.10615391E+02 0.11240505E+03 2.135500 1.927754 -1.554512 2.149809 0.992698 3.879386 11.463039 0.440613 1.312800 -0.700943 -0.002296 0.043277 -0.014553 0.045716 0.004417 -0.003748 -0.006157 -0.024307 0.027968 -0.017863 0.002220 0.015643 2.233753 1.592452 -0.029330 -0.046431 3.295275 0.004790 1.813532 -0.000000 43 H -5.695806 6.983963 12.705090 0.110822 1.453683 0.11450185E+02 0.12393116E+03 2.162272 2.013775 -1.559128 2.131025 0.992296 4.113217 12.408543 0.426086 1.328130 -0.696824 -0.004472 0.045135 0.026392 0.052476 0.003072 0.007159 0.009627 -0.009644 -0.030298 -0.015971 0.000122 0.015848 2.186258 1.988697 -0.218046 -0.024765 2.567987 0.547555 2.002092 0.000000 44 H -3.666286 3.809031 11.589936 0.124102 1.305840 0.95387265E+01 0.96908459E+02 1.940466 1.790757 -0.817730 2.509530 0.999505 3.262614 9.001507 0.478212 1.260707 -0.718532 0.033767 -0.033393 -0.005423 0.047799 -0.010248 0.007699 0.015177 -0.009829 -0.037640 -0.025030 0.004331 0.020699 2.010138 2.496052 -0.586643 -0.079169 1.979889 0.073378 1.554472 -0.000001 45 H -5.923462 3.576801 10.625881 0.142690 1.347446 0.99684457E+01 0.10377009E+03 2.041217 1.868912 -1.404289 2.226703 0.994377 3.706228 10.811319 0.447796 1.313958 -0.701722 -0.007218 -0.042489 -0.022443 0.048592 -0.008431 0.003352 0.015249 -0.009283 -0.029704 -0.020680 0.000897 0.019783 2.116969 1.960668 0.371405 0.311263 2.396613 0.583647 1.993627 -0.000000 46 H 0.429312 8.605828 12.905136 0.098319 1.420217 0.10955494E+02 0.11693522E+03 2.102251 1.947501 -1.537277 2.135782 0.992456 4.086342 12.126418 0.442016 1.298239 -0.702836 -0.042876 -0.012619 -0.024156 0.050804 0.003911 0.005028 -0.003391 0.026122 -0.012997 -0.013447 -0.003332 0.016780 2.144518 2.441960 0.354069 0.419410 1.714507 0.234143 2.277087 0.000000 47 H 2.293804 9.524915 16.178240 0.123031 1.250011 0.88289882E+01 0.87575057E+02 1.845485 1.691245 -0.752675 2.534350 0.999765 3.182525 8.546039 0.508280 1.214880 -0.728573 0.012089 0.010066 0.044002 0.046729 0.012999 0.005197 0.006996 0.020264 0.044098 -0.024263 0.003877 0.020386 1.939143 1.530208 -0.002647 -0.004247 1.483992 0.305795 2.803230 -0.000001 48 H 3.836799 9.941422 14.337385 0.135690 1.442798 0.10631016E+02 0.11259824E+03 2.136400 1.928478 -1.554642 2.149767 0.992702 3.878817 11.458233 0.440822 1.311855 -0.701154 0.041574 0.012262 0.014560 0.045725 0.011080 0.004576 0.005638 0.013287 0.027951 -0.017854 0.002169 0.015685 2.234729 3.126110 0.512704 -0.020075 1.763864 0.042176 1.814213 -0.000000 49 H -3.078936 17.651364 8.682875 0.110781 1.459894 0.11508880E+02 0.12471467E+03 2.168130 2.018798 -1.559231 2.130968 0.992296 4.114184 12.415233 0.425635 1.327957 -0.696909 -0.041347 -0.012732 0.029714 0.052485 0.013274 -0.001783 -0.003003 0.016075 0.001798 -0.016004 0.000179 0.015824 2.192299 2.473174 0.224034 -0.476180 1.709435 -0.088420 2.394287 -0.000000 50 H -1.348288 18.167379 5.192700 0.124124 1.304779 0.95280445E+01 0.96757111E+02 1.937929 1.788598 -0.817651 2.509571 0.999506 3.261263 8.991019 0.479042 1.259079 -0.718881 0.008909 0.003218 -0.046866 0.047814 0.010711 -0.006689 -0.005151 0.028106 0.043215 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0.52778942E+03 0.12843783E+05 9.961602 7.477815 -0.111165 1.980182 0.998700 28.438189 79.462674 0.633510 0.397301 -1.091946 -0.002009 -0.079233 -0.082407 0.114337 0.005706 -0.000981 -0.047457 0.005582 0.108975 -0.048356 -0.014930 0.063286 13.200551 6.006659 1.501685 -0.608027 23.313685 2.585024 10.281307 0.000000 551 N -4.983392 -9.664636 20.838901 -0.015888 35.307347 0.32457343E+03 0.69726708E+04 9.054484 5.737748 0.136682 2.131721 0.998995 23.308586 60.570967 0.749581 0.380366 -1.107363 -0.003903 0.036707 -0.025920 0.045105 0.000834 0.004977 -0.008186 -0.076292 0.092969 -0.053955 0.017785 0.036170 13.259864 4.810817 0.868894 -0.331172 26.402567 -1.452846 8.566208 -0.000000 552 N 3.600359 0.915380 1.019387 -0.447290 42.355507 0.55217917E+03 0.13509135E+05 10.080052 7.561386 0.205228 2.072575 0.997748 29.494977 81.041629 0.644770 0.388288 -1.104796 -0.024042 -0.066821 -0.042893 0.082964 -0.003171 -0.001252 -0.100802 0.065296 -0.225930 -0.143695 0.069405 0.074290 13.010315 5.550264 -0.033476 -0.060267 19.297329 -7.277510 14.183350 -0.000000 553 N 0.125160 11.047116 1.355635 -0.222132 42.592524 0.57428083E+03 0.14293648E+05 10.459321 7.858178 -0.204643 1.945915 0.998567 29.084122 82.572901 0.610291 0.403228 -1.086358 -0.062760 0.089821 0.014255 0.110499 0.044633 0.031695 0.040998 -0.007830 0.014583 -0.048034 -0.030573 0.078607 13.751150 22.495024 -6.354316 1.473597 11.634205 1.030599 7.124221 0.000000 554 N -1.871364 11.913335 1.004489 -0.005880 34.464303 0.33215110E+03 0.71734749E+04 8.906068 5.799597 0.140731 2.130538 0.998890 23.422067 60.936976 0.746829 0.379744 -1.108321 0.041968 0.016183 0.024103 0.051032 -0.015257 0.026141 0.033536 0.005232 -0.073684 -0.057711 0.027385 0.030326 12.584489 22.468462 -3.378522 5.151356 8.151365 0.587971 7.133641 -0.000000 555 N -12.352604 -1.210056 21.070870 -0.459757 43.443101 0.57927959E+03 0.14318392E+05 10.199227 7.700233 0.302639 2.094739 0.998224 29.968165 82.303959 0.645579 0.383841 -1.109881 -0.056752 0.067401 0.012703 0.089023 0.083768 0.040773 -0.053667 0.097894 0.128611 -0.142590 0.062077 0.080513 12.886230 18.702714 3.185389 7.137612 9.285326 3.489475 10.670649 -0.000001 556 N -3.344797 -4.925598 21.036819 -0.232270 40.092121 0.52781332E+03 0.12844822E+05 9.962900 7.478607 -0.111188 1.980181 0.998699 28.439415 79.473824 0.633382 0.397368 -1.091874 0.105288 0.006199 -0.044103 0.114320 -0.036650 0.024421 -0.011584 -0.057725 -0.067446 -0.048504 -0.014754 0.063258 13.202763 14.834877 4.680139 -6.046684 14.411407 -5.106187 10.362004 0.000000 557 N -2.109353 -3.749759 19.770566 -0.015872 35.303159 0.32454368E+03 0.69720019E+04 9.054350 5.737838 0.136866 2.131786 0.998995 23.308882 60.575302 0.749492 0.380412 -1.107308 0.005173 -0.037600 0.024400 0.045120 -0.016796 -0.013378 -0.034176 0.003699 -0.086859 -0.053865 0.017707 0.036158 13.259285 11.088208 4.942356 -5.245954 17.501069 -8.401177 11.188577 -0.000000 558 N -2.463825 -1.718752 18.870357 -0.447284 42.344663 0.55204117E+03 0.13505355E+05 10.079357 7.561143 0.205272 2.072599 0.997747 29.495897 81.051571 0.644669 0.388360 -1.104709 0.074546 0.031129 -0.018931 0.082973 0.019059 0.063890 -0.008679 -0.189800 0.154938 -0.143858 0.069531 0.074326 13.008910 8.713873 -1.755527 -0.357799 20.149180 -7.697144 10.163677 -0.000000 559 N 19.061745 -2.343014 9.285143 -0.222115 42.590544 0.57420831E+03 0.14291247E+05 10.458518 7.857235 -0.204636 1.945918 0.998568 29.083548 82.566825 0.610385 0.403182 -1.086400 0.105601 -0.029240 -0.014257 0.110498 0.037170 -0.027964 -0.043394 -0.049996 0.014578 -0.048002 -0.030414 0.078417 13.750449 16.834706 -8.356897 -0.479816 17.293492 -1.731875 7.123147 0.000000 560 N 20.543931 -3.936615 9.636289 -0.005869 34.459985 0.33214737E+03 0.71734518E+04 8.905739 5.799967 0.140905 2.130599 0.998891 23.422192 60.939708 0.746719 0.379797 -1.108270 0.001269 0.044967 -0.024110 0.051039 -0.013508 -0.022844 -0.035740 0.015059 -0.073653 -0.057601 0.027370 0.030230 12.582067 11.865725 -7.122486 1.159951 18.746989 -5.051337 7.133488 -0.000000 561 N 20.352793 -5.906184 10.851466 -0.459763 43.431421 0.57914203E+03 0.14314603E+05 10.198282 7.699989 0.302442 2.094681 0.998221 29.969763 82.315871 0.645484 0.383907 -1.109797 0.082447 -0.031037 -0.012721 0.089009 0.034377 0.064293 -0.020406 -0.181490 0.128571 -0.142648 0.062239 0.080409 12.883939 8.328531 -0.481316 -0.910968 19.653987 -7.891004 10.669299 -0.000001 562 N 13.847172 1.347970 10.885516 -0.232262 40.092263 0.52782015E+03 0.12845034E+05 9.962940 7.478655 -0.111297 1.980139 0.998699 28.439614 79.474611 0.633380 0.397367 -1.091874 -0.029239 0.101343 0.044118 0.114332 -0.010363 0.019181 -0.018979 0.090937 -0.067427 -0.048320 -0.014963 0.063283 13.203038 11.516544 3.507335 2.798728 17.730199 7.403342 10.362372 0.000000 563 N 14.543972 2.904725 12.151769 -0.015924 35.309392 0.32459040E+03 0.69732726E+04 9.055369 5.738245 0.136552 2.131667 0.998994 23.310096 60.580073 0.749465 0.380412 -1.107306 -0.037157 -0.007681 -0.024384 0.045102 -0.014231 0.027797 0.024069 0.018248 -0.086789 -0.053921 0.017750 0.036170 13.261379 13.683807 5.861534 6.173575 14.909698 7.748036 11.190632 -0.000000 564 N 16.576995 3.247536 13.051979 -0.447285 42.360360 0.55225874E+03 0.13511731E+05 10.081313 7.562345 0.205320 2.072606 0.997748 29.495703 81.048752 0.644668 0.388331 -1.104753 0.004491 0.080663 0.018942 0.082979 0.074478 0.029592 -0.057168 0.123714 0.154951 -0.143813 0.069365 0.074448 13.011840 19.986943 2.228370 7.139311 8.882958 2.903556 10.165619 -0.000000 565 N 13.233735 -2.062920 4.364847 -0.222131 42.589343 0.57421506E+03 0.14291483E+05 10.458297 7.857291 -0.204611 1.945925 0.998566 29.083638 82.567765 0.610381 0.403183 -1.086397 -0.009784 -0.038526 -0.103111 0.110508 -0.000120 -0.004575 -0.010329 -0.109525 -0.136935 -0.047819 -0.030626 0.078445 13.750051 6.241488 0.443924 -1.235779 10.142061 -2.799757 24.866604 0.000000 566 N 4.516179 23.077174 2.234563 -0.005887 34.463083 0.33215163E+03 0.71734741E+04 8.905777 5.799566 0.140809 2.130562 0.998890 23.422104 60.936604 0.746839 0.379740 -1.108327 -0.001947 -0.044493 0.024936 0.051042 -0.003950 0.003151 0.001032 -0.087202 0.082798 -0.057699 0.027412 0.030287 12.583559 4.745037 0.076183 -0.089048 12.128270 -6.823541 20.877368 -0.000000 567 N 13.204185 0.608211 1.253484 -0.459736 43.453486 0.57940741E+03 0.14322216E+05 10.200752 7.701009 0.302622 2.094736 0.998223 29.967750 82.302376 0.645561 0.383833 -1.109896 -0.002494 -0.025518 -0.085234 0.089007 0.006075 0.009759 -0.097516 0.038921 -0.251831 -0.142460 0.062077 0.080384 12.888688 5.685787 -0.081203 -0.062443 20.418689 -6.694544 12.561590 -0.000000 568 N 11.925354 -1.141347 10.753571 -0.232276 40.092199 0.52782433E+03 0.12844984E+05 9.962405 7.478384 -0.111170 1.980177 0.998698 28.439324 79.469746 0.633439 0.397336 -1.091911 -0.074033 -0.028306 0.082400 0.114332 0.002669 0.044533 0.016877 -0.011522 0.108932 -0.048479 -0.014934 0.063412 13.202049 20.450711 6.608065 -2.640348 8.874506 -0.288461 10.280930 0.000000 569 N 9.925353 -1.776573 11.083435 -0.015944 35.309911 0.32459823E+03 0.69733614E+04 9.055058 5.738044 0.136724 2.131722 0.998996 23.309657 60.575134 0.749544 0.380376 -1.107352 0.035933 0.008599 0.025953 0.045152 0.024613 0.009451 -0.001865 0.058197 0.093017 -0.053912 0.017660 0.036253 13.261105 23.460941 7.462307 1.258530 7.756632 0.796272 8.565742 -0.000000 570 N 8.351057 -2.443763 9.621392 -0.447310 42.357209 0.55220211E+03 0.13510093E+05 10.081051 7.562063 0.205318 2.072594 0.997749 29.496391 81.051717 0.644662 0.388341 -1.104737 -0.054990 -0.044963 0.042896 0.082980 -0.022977 0.094727 0.034955 -0.046714 -0.225879 -0.143825 0.069444 0.074381 13.011761 17.794310 4.295074 6.841714 7.057457 2.482864 14.183516 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000074 The total net atomic charge of the unit cell is -0.000009 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= 1731422 The rms potential error without charges in kcal/mol is= 5.67798 The rms potential error with partial charges in kcal/mol is= 0.93459 The RRMSE value at monopole order= 0.16460 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92701 The RRMSE value at monopole order with cloud penetration is= 0.16326 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47970 The RRMSE value at dipole order= 0.08448 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47119 The RRMSE value at dipole order with cloud penetration= 0.08299 ****************************************************** 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.