244 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.240200 0.000000 0.000000 }, { -3.119635 16.279589 0.000000 }, { 0.000000 0.000000 26.692000 }] Pr -0.510765 11.916171 19.854844 2.085733 Pr 1.511261 4.363255 6.508844 2.085710 Pr 5.631361 4.363255 6.837156 2.085709 Pr 3.609335 11.916171 20.183156 2.085732 H 2.552925 8.221192 20.841114 0.090243 H 0.782009 7.026271 19.896217 0.106973 H 0.019991 7.029527 21.270855 0.112306 H 2.440661 5.663669 20.753030 0.090262 H 1.061056 4.976670 21.049311 0.109433 H 2.778629 6.845567 24.129568 0.109975 H 3.556185 6.907430 22.765607 0.087909 H 1.079088 8.206541 23.267416 0.117931 H 2.450870 8.947262 23.075234 0.105484 H 7.057174 1.271436 21.852740 0.092206 H -0.074716 2.290538 21.409653 0.107351 H 0.023576 0.289777 20.131106 0.116069 H 1.379729 0.561646 20.875813 0.112719 H 4.503796 15.026061 21.751311 0.096497 H -1.305843 15.530728 23.120610 0.113082 H -2.412017 14.526277 23.598397 0.113325 H 0.564134 0.289777 24.775514 0.107282 H 7.469765 -0.013024 24.004116 0.088808 H 2.072628 1.525397 0.290943 0.104941 H 3.636693 1.654006 0.328312 0.084405 H 1.887597 2.624270 2.324873 0.109378 H 2.873876 1.416324 2.506379 0.110085 H 4.371702 5.180165 2.084645 0.116409 H 2.816243 4.963647 2.060622 0.104762 H 4.603926 4.071525 0.042707 0.090882 H 3.547099 5.217608 26.547863 0.106711 H 4.719552 2.848928 2.290174 0.092812 H -1.552460 8.058397 7.495114 0.090245 H 0.218456 9.253318 6.550217 0.106974 H 0.980474 9.250062 7.924855 0.112306 H -1.440196 10.615920 7.407030 0.090262 H -0.060591 11.302919 7.703311 0.109431 H -1.778164 9.434022 10.783568 0.109972 H 5.684480 9.372159 9.419607 0.087910 H -0.078623 8.073048 9.921416 0.117928 H 6.789795 7.332327 9.729234 0.105483 H 2.183491 15.008153 8.506740 0.092206 H 1.075181 13.989051 8.063653 0.107354 H 0.976889 15.989812 6.785106 0.116068 H -0.379264 15.717943 7.529813 0.112720 H 4.736869 1.253528 8.405311 0.096493 H 2.306308 0.748861 9.774610 0.113082 H 3.412482 1.753312 10.252397 0.113325 H 0.436331 15.989812 11.429514 0.107284 H 4.890535 0.013024 10.658116 0.088808 H -1.072163 14.754192 13.636943 0.104941 H -2.636228 14.625583 13.674312 0.084404 H -0.887132 13.655319 15.670873 0.109379 H -1.873411 14.863265 15.852379 0.110086 H 4.868963 11.099424 15.430645 0.116406 H -1.815778 11.315942 15.406622 0.104760 H 4.636739 12.208064 13.388707 0.090882 H 5.693566 11.061981 13.201863 0.106711 H 4.521113 13.430661 15.636174 0.092811 H 2.567640 8.058397 5.850886 0.090245 H 4.338556 9.253318 6.795783 0.106974 H 5.100574 9.250062 5.421145 0.112306 H 2.679904 10.615920 5.938970 0.090262 H 4.059509 11.302919 5.642689 0.109431 H 2.341936 9.434022 2.562432 0.109972 H 1.564380 9.372159 3.926393 0.087910 H 4.041477 8.073048 3.424584 0.117928 H 2.669695 7.332327 3.616766 0.105483 H -1.936609 15.008153 4.839260 0.092206 H 5.195281 13.989051 5.282347 0.107354 H 5.096989 15.989812 6.560894 0.116068 H 3.740836 15.717943 5.816187 0.112720 H 0.616769 1.253528 4.940689 0.096493 H 6.426408 0.748861 3.571390 0.113082 H 7.532582 1.753312 3.093603 0.113325 H 4.556431 15.989812 1.916486 0.107284 H 0.770435 0.013024 2.687884 0.088808 H 3.047937 14.754192 26.401057 0.104941 H 1.483872 14.625583 26.363688 0.084404 H 3.232968 13.655319 24.367127 0.109379 H 2.246689 14.863265 24.185621 0.110086 H 0.748863 11.099424 24.607355 0.116406 H 2.304322 11.315942 24.631378 0.104760 H 0.516639 12.208064 26.649293 0.090882 H 1.573466 11.061981 0.144137 0.106711 H 0.401013 13.430661 24.401826 0.092811 H -1.567175 8.221192 19.196886 0.090243 H 4.902109 7.026271 20.141783 0.106974 H 4.140091 7.029527 18.767145 0.112306 H 6.560761 5.663669 19.284970 0.090262 H 5.181156 4.976670 18.988689 0.109434 H -1.341471 6.845567 15.908432 0.109974 H -0.563915 6.907430 17.272393 0.087909 H 5.199188 8.206541 16.770584 0.117930 H -1.669230 8.947262 16.962766 0.105483 H 2.937074 1.271436 18.185260 0.092206 H 4.045384 2.290538 18.628347 0.107351 H 4.143676 0.289777 19.906894 0.116069 H 5.499829 0.561646 19.162187 0.112719 H 0.383696 15.026061 18.286689 0.096497 H 2.814257 15.530728 16.917390 0.113082 H 1.708083 14.526277 16.439603 0.113325 H 4.684234 0.289777 15.262486 0.107282 H 3.349665 -0.013024 16.033884 0.088808 H 6.192728 1.525397 13.055057 0.104942 H 7.756793 1.654006 13.017688 0.084405 H 6.007697 2.624270 11.021127 0.109378 H 6.993976 1.416324 10.839621 0.110085 H 0.251602 5.180165 11.261355 0.116409 H 6.936343 4.963647 11.285378 0.104762 H 0.483826 4.071525 13.303293 0.090881 H -0.573001 5.217608 13.490137 0.106711 H 0.599452 2.848928 11.055826 0.092811 C 1.686432 8.240728 21.293009 -0.113103 C 0.899356 7.011619 20.859798 -0.222891 C 1.618147 5.741811 21.261246 -0.086241 C 2.673060 6.897662 23.165987 -0.083406 C 1.929012 8.178866 22.798972 -0.221104 C 1.789240 4.603868 23.435576 0.483995 C 0.969828 2.520080 23.682477 0.482155 C 2.146474 3.457785 25.336847 0.483076 C 0.971002 9.531699 20.914784 0.657874 C -0.225799 1.427720 21.828985 -0.086461 C 0.444868 0.340243 21.004202 -0.222476 C -2.789318 15.265371 21.708604 -0.120748 C -2.261511 15.366304 23.139028 -0.214534 C 0.168658 0.203495 23.892810 -0.081795 C 2.806725 2.093555 0.572010 -0.085849 C 2.756129 2.275887 2.071032 -0.227032 C 3.667653 4.571309 1.813988 -0.223271 C 3.719721 4.372698 0.300552 -0.081545 C 3.835620 3.509879 4.043037 0.679146 C -2.063754 14.179522 20.969769 0.672940 C 3.841997 3.231498 2.535740 -0.113373 C -0.685967 8.038861 7.947009 -0.113099 C 0.101109 9.267970 7.513798 -0.222890 C -0.617682 10.537778 7.915246 -0.086242 C -1.672595 9.381927 9.819987 -0.083407 C -0.928547 8.100723 9.452972 -0.221104 C -0.788775 11.675721 10.089576 0.483996 C 0.030637 13.759509 10.336477 0.482154 C -1.146009 12.821804 11.990847 0.483076 C 0.029463 6.747890 7.568784 0.657881 C 1.226264 14.851869 8.482985 -0.086460 C 0.555597 15.939346 7.658202 -0.222478 C 3.789783 1.014218 8.362604 -0.120755 C 3.261976 0.913285 9.793028 -0.214534 C 0.831807 16.076094 10.546810 -0.081794 C -1.806260 14.186034 13.918010 -0.085850 C -1.755664 14.003702 15.417032 -0.227030 C 5.573012 11.708280 15.159988 -0.223272 C 5.520944 11.906891 13.646552 -0.081545 C 5.405045 12.769710 17.389037 0.679133 C 3.064219 2.100067 7.623769 0.672933 C 5.398668 13.048091 15.881740 -0.113371 C 3.434133 8.038861 5.398991 -0.113099 C 4.221209 9.267970 5.832202 -0.222890 C 3.502418 10.537778 5.430754 -0.086243 C 2.447505 9.381927 3.526013 -0.083407 C 3.191553 8.100723 3.893028 -0.221104 C 3.331325 11.675721 3.256424 0.483996 C 4.150737 13.759509 3.009523 0.482155 C 2.974091 12.821804 1.355153 0.483076 C 4.149563 6.747890 5.777216 0.657882 C 5.346364 14.851869 4.863015 -0.086460 C 4.675697 15.939346 5.687798 -0.222478 C 7.909883 1.014218 4.983396 -0.120755 C 7.382076 0.913285 3.552972 -0.214534 C 4.951907 16.076094 2.799190 -0.081793 C 2.313840 14.186034 26.119990 -0.085850 C 2.364436 14.003702 24.620968 -0.227030 C 1.452912 11.708280 24.878012 -0.223272 C 1.400844 11.906891 26.391448 -0.081545 C 1.284945 12.769710 22.648963 0.679133 C 7.184319 2.100067 5.722231 0.672933 C 1.278568 13.048091 24.156260 -0.113371 C 5.806532 8.240728 18.744991 -0.113103 C 5.019456 7.011619 19.178202 -0.222891 C 5.738247 5.741811 18.776754 -0.086241 C 6.793160 6.897662 16.872013 -0.083405 C 6.049112 8.178866 17.239028 -0.221103 C 5.909340 4.603868 16.602424 0.483995 C 5.089928 2.520080 16.355523 0.482155 C 6.266574 3.457785 14.701153 0.483076 C 5.091102 9.531699 19.123216 0.657874 C 3.894301 1.427720 18.209015 -0.086461 C 4.564968 0.340243 19.033798 -0.222476 C 1.330782 15.265371 18.329396 -0.120748 C 1.858589 15.366304 16.898972 -0.214534 C 4.288758 0.203495 16.145190 -0.081795 C 6.926825 2.093555 12.773990 -0.085850 C 6.876229 2.275887 11.274968 -0.227032 C -0.452447 4.571309 11.532012 -0.223271 C -0.400379 4.372698 13.045448 -0.081545 C -0.284480 3.509879 9.302963 0.679146 C 2.056346 14.179522 19.068231 0.672940 C -0.278103 3.231498 10.810260 -0.113373 N 1.928514 5.730415 22.689001 -0.110082 N 1.111580 3.586393 22.871574 -0.573852 N 2.339685 4.603868 24.646859 -0.574472 N 1.447460 2.401239 24.926858 -0.566737 N 0.292462 1.453767 23.184938 -0.102259 N 2.717038 3.382899 26.575623 -0.118135 N -0.928049 10.549174 9.343001 -0.110079 N -0.111115 12.693196 9.525574 -0.573852 N -1.339220 11.675721 11.300859 -0.574470 N -0.446995 13.878350 11.580858 -0.566739 N 0.708003 14.825822 9.838938 -0.102262 N -1.716573 12.896690 13.229623 -0.118134 N 3.192051 10.549174 4.002999 -0.110079 N 4.008985 12.693196 3.820426 -0.573852 N 2.780880 11.675721 2.045141 -0.574470 N 3.673105 13.878350 1.765142 -0.566739 N 4.828103 14.825822 3.507062 -0.102262 N 2.403527 12.896690 0.116377 -0.118134 N 6.048614 5.730415 17.348999 -0.110082 N 5.231680 3.586393 17.166426 -0.573852 N 6.459785 4.603868 15.391141 -0.574472 N 5.567560 2.401239 15.111142 -0.566737 N 4.412562 1.453767 16.853062 -0.102259 N 6.837138 3.382899 13.462377 -0.118135 O 1.634724 10.510103 20.461820 -0.776464 O -0.272098 9.624493 21.020751 -0.611294 O 5.648953 12.997624 20.945746 -0.789567 O 2.762447 3.391038 4.669498 -0.692233 O -0.957362 14.383017 20.444737 -0.574503 O 4.943753 3.889194 4.536839 -0.669735 O -0.634259 5.769486 7.115820 -0.776447 O 1.272563 6.655096 7.674751 -0.611328 O 3.591712 3.281965 7.599746 -0.789540 O -1.761982 12.888551 18.015498 -0.692232 O 1.957827 1.896572 7.098737 -0.574481 O 4.296912 12.390395 17.882839 -0.669719 O 3.485841 5.769486 6.230180 -0.776447 O 5.392663 6.655096 5.671249 -0.611328 O -0.528388 3.281965 5.746254 -0.789540 O 2.358118 12.888551 22.022502 -0.692231 O 6.077927 1.896572 6.247263 -0.574480 O 0.176812 12.390395 22.155161 -0.669719 O 5.754824 10.510103 19.576180 -0.776464 O 3.848002 9.624493 19.017249 -0.611294 O 1.528853 12.997624 19.092254 -0.789567 O 6.882547 3.391038 8.676502 -0.692233 O 3.162738 14.383017 19.593263 -0.574503 O 0.823653 3.889194 8.809161 -0.669736 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 Pr -0.510765 11.916171 19.854844 2.085733 166.343140 0.39990429E+04 0.14601271E+06 19.739256 16.814279 2.701551 2.479584 0.999629 88.048057 216.985400 0.632761 0.265113 -1.335964 -0.016071 0.016348 0.014012 0.026868 0.025716 -0.124732 0.033614 0.026712 0.261560 -0.130924 -0.036386 0.167310 23.716885 30.656848 -1.029602 6.986534 22.226533 -0.660954 18.267273 0.000021 2 Pr 1.511261 4.363255 6.508844 2.085710 166.338684 0.39989536E+04 0.14600859E+06 19.738785 16.814000 2.700931 2.479378 0.999629 88.048763 216.986277 0.632772 0.265111 -1.335968 0.016064 -0.016303 0.014062 0.026862 0.025661 0.124705 -0.033524 0.026673 0.261780 -0.130841 -0.036476 0.167317 23.716155 30.655364 -1.029862 -6.986020 22.225729 0.660568 18.267372 0.000026 3 Pr 5.631361 4.363255 6.837156 2.085709 166.339009 0.39989631E+04 0.14600903E+06 19.738815 16.814024 2.700930 2.479378 0.999629 88.048796 216.986457 0.632771 0.265111 -1.335968 0.016064 -0.016302 -0.014062 0.026862 0.025661 -0.124705 0.033525 0.026673 0.261780 -0.130841 -0.036476 0.167317 23.716194 30.655416 -1.029864 6.986033 22.225764 -0.660568 18.267400 0.000022 4 Pr 3.609335 11.916171 20.183156 2.085732 166.343366 0.39990495E+04 0.14601302E+06 19.739277 16.814297 2.701551 2.479584 0.999629 88.048079 216.985524 0.632761 0.265114 -1.335964 -0.016071 0.016348 -0.014012 0.026868 0.025716 0.124732 -0.033614 0.026711 0.261560 -0.130924 -0.036386 0.167310 23.716912 30.656885 -1.029604 -6.986543 22.226558 0.660955 18.267293 0.000024 5 H 2.552925 8.221192 20.841114 0.090243 1.061106 0.83294887E+01 0.83381734E+02 1.772258 1.722926 -1.188934 2.299485 0.993306 3.917631 11.420185 0.457833 1.336430 -0.694726 0.027743 -0.004907 -0.017002 0.032906 0.002068 -0.000409 0.000144 0.004018 0.007044 -0.004070 0.001578 0.002492 1.814237 2.135757 0.011560 -0.413615 1.633490 -0.075800 1.673463 0.000001 6 H 0.782009 7.026271 19.896217 0.106973 1.068828 0.81200922E+01 0.79351647E+02 1.679004 1.625923 -0.664475 2.546048 0.999624 3.413299 9.278235 0.513382 1.220873 -0.723312 0.003799 0.001007 -0.024419 0.024733 -0.000403 -0.001258 -0.001458 -0.012291 0.014609 -0.008720 0.002814 0.005906 1.700360 1.522638 -0.021268 0.262200 1.429313 -0.046912 2.149128 0.000002 7 H 0.019991 7.029527 21.270855 0.112306 1.203921 0.99492372E+01 0.10233392E+03 1.827698 1.809821 -0.903529 2.439862 0.997748 3.553842 9.924000 0.482351 1.234562 -0.721004 -0.022078 0.000034 0.017887 0.028415 0.003841 -0.005860 -0.000257 0.009193 -0.017540 -0.008264 -0.002554 0.010818 1.827420 2.251639 -0.039670 -0.098197 1.632748 -0.023216 1.597872 0.000002 8 H 2.440661 5.663669 20.753030 0.090262 1.043327 0.78989178E+01 0.76366175E+02 1.627082 1.582184 -0.589388 2.576261 0.999940 3.375501 9.012924 0.533083 1.188440 -0.730992 0.024099 -0.000498 -0.014826 0.028298 -0.006003 -0.001047 -0.001427 0.012644 0.010136 -0.010617 0.003533 0.007084 1.646693 1.933779 -0.021870 -0.423993 1.394567 -0.007834 1.611734 0.000001 9 H 1.061056 4.976670 21.049311 0.109433 1.197866 0.90143305E+01 0.89746332E+02 1.747797 1.660716 -1.059302 2.356959 0.997365 3.498136 9.365692 0.536209 1.147331 -0.740161 -0.023116 -0.021780 -0.008719 0.032935 0.003880 0.008965 0.010632 0.009097 0.021348 -0.013609 -0.004519 0.018128 1.785392 1.646397 0.386240 0.120969 2.194264 0.002181 1.515516 0.000001 10 H 2.778629 6.845567 24.129568 0.109975 1.203070 0.90307775E+01 0.89412139E+02 1.716291 1.634526 -1.010292 2.380530 0.997935 3.396626 8.892423 0.557629 1.109403 -0.750906 -0.000522 0.003766 0.034306 0.034516 0.005258 0.003590 0.015046 0.002336 0.020955 -0.015415 -0.003547 0.018962 1.738773 1.337097 -0.003778 0.113627 1.601029 -0.195673 2.278195 0.000003 11 H 3.556185 6.907430 22.765607 0.087909 1.187620 0.93578740E+01 0.93536840E+02 1.716412 1.678442 -0.690980 2.525909 0.999618 3.397919 8.956497 0.542793 1.128929 -0.747172 0.022528 -0.000230 -0.012063 0.025556 -0.000468 -0.002368 0.004782 -0.004323 -0.019842 -0.008721 0.001340 0.007382 1.724319 2.099119 0.057752 -0.338859 1.463584 -0.064676 1.610254 0.000004 12 H 1.079088 8.206541 23.267416 0.117931 1.162680 0.95611447E+01 0.96424336E+02 1.726112 1.728428 -0.753306 2.514851 0.999347 3.328204 8.914456 0.518329 1.171720 -0.737638 -0.024919 -0.005434 0.010598 0.027619 -0.001278 -0.002699 -0.003648 0.009721 0.013675 -0.008545 0.001690 0.006855 1.703165 1.884534 -0.077574 -0.260857 1.585646 0.045769 1.639314 0.000004 13 H 2.450870 8.947262 23.075234 0.105484 1.128339 0.85172719E+01 0.83629168E+02 1.695307 1.629675 -0.655407 2.548166 0.999766 3.350505 8.917283 0.533477 1.169319 -0.736432 0.014501 0.016535 0.005890 0.022768 0.001190 0.005170 -0.002576 -0.001564 -0.001347 -0.006612 0.001645 0.004967 1.736237 1.522099 0.326000 0.119214 2.210898 0.247267 1.475715 0.000002 14 H 7.057174 1.271436 21.852740 0.092206 1.143970 0.87931767E+01 0.86607376E+02 1.681069 1.632400 -0.639104 2.552754 0.999893 3.328518 8.732899 0.547216 1.136419 -0.745317 -0.026685 -0.007896 -0.000966 0.027845 0.000212 -0.000397 0.002920 0.011757 0.006408 -0.007812 0.002939 0.004873 1.705982 2.248469 0.147040 0.104177 1.437813 0.022620 1.431665 -0.000003 15 H -0.074716 2.290538 21.409653 0.107351 1.185804 0.89125076E+01 0.88410724E+02 1.729833 1.646428 -1.040302 2.362412 0.997877 3.486059 9.292285 0.541358 1.140557 -0.741846 0.008307 0.025478 -0.019470 0.033124 -0.004915 -0.000758 -0.010363 -0.002774 0.044766 -0.014495 -0.004729 0.019225 1.758248 1.427238 0.156863 0.033129 2.272622 -0.237281 1.574884 -0.000000 16 H 0.023576 0.289777 20.131106 0.116069 1.099898 0.83527530E+01 0.81893323E+02 1.688008 1.631834 -0.728350 2.521598 0.999362 3.350490 9.010388 0.522557 1.195511 -0.729875 -0.014675 -0.003580 -0.022098 0.026768 -0.003418 0.004017 0.002151 -0.010184 0.014936 -0.009964 0.003401 0.006564 1.719461 1.633313 0.037661 0.379097 1.416334 0.105616 2.108737 -0.000003 17 H 1.379729 0.561646 20.875813 0.112719 1.022983 0.79993406E+01 0.78240505E+02 1.655646 1.634408 -0.759714 2.506526 0.999066 3.474044 9.591366 0.500070 1.252270 -0.715418 0.024930 0.006334 0.001904 0.025792 0.004756 -0.001665 -0.002114 0.004947 -0.015836 -0.006003 -0.002461 0.008465 1.664296 2.080460 0.120641 -0.192039 1.464665 0.005623 1.447762 -0.000002 18 H 4.503796 15.026061 21.751311 0.096497 1.095591 0.86552131E+01 0.87416929E+02 1.809097 1.756644 -1.201380 2.300668 0.993031 3.884555 11.348662 0.453594 1.336968 -0.695136 -0.036098 -0.003770 0.002056 0.036352 0.000563 0.000392 -0.001285 0.008006 -0.011228 -0.004491 -0.001433 0.005924 1.863879 2.314785 0.266141 0.030621 1.654751 0.066946 1.622102 -0.000001 19 H -1.305843 15.530728 23.120610 0.113082 1.057126 0.83738962E+01 0.82528224E+02 1.676348 1.661007 -0.683866 2.544845 0.999611 3.390628 9.279320 0.503019 1.235511 -0.720599 0.025437 0.009831 -0.003985 0.027560 0.001427 -0.000421 0.002924 0.012849 -0.006458 -0.007224 -0.000434 0.007658 1.682084 2.155287 0.001309 0.013212 1.446636 0.031081 1.444328 -0.000002 20 H -2.412017 14.526277 23.598397 0.113325 1.098313 0.85476617E+01 0.84463243E+02 1.704189 1.666523 -0.645765 2.559713 0.999824 3.366154 9.149565 0.508720 1.218447 -0.724917 -0.008253 -0.022321 0.010320 0.025939 0.001618 -0.002619 -0.000396 -0.015595 0.008945 -0.009964 0.003355 0.006609 1.711750 1.508466 0.082688 -0.088341 2.012390 -0.302561 1.614395 -0.000002 21 H 0.564134 0.289777 24.775514 0.107282 1.173332 0.88198152E+01 0.87587357E+02 1.744874 1.659293 -1.038344 2.363906 0.998004 3.509654 9.474496 0.526874 1.170625 -0.734305 0.016788 -0.001730 0.027322 0.032114 -0.008202 0.002380 -0.012599 -0.005242 0.024650 -0.014634 -0.004022 0.018656 1.781713 1.542380 0.137528 0.299793 1.565923 0.170946 2.236837 -0.000002 22 H 7.469765 -0.013024 24.004116 0.088808 1.118978 0.84179832E+01 0.82726240E+02 1.707002 1.633572 -0.680500 2.532740 0.999471 3.463383 9.336949 0.524289 1.188776 -0.730618 -0.027063 -0.007578 0.001517 0.028145 -0.001919 -0.004537 -0.003073 0.001952 -0.015052 -0.008293 0.002745 0.005548 1.755925 2.265605 0.365885 -0.205909 1.543666 -0.072426 1.458505 -0.000002 23 H 2.072628 1.525397 0.290943 0.104941 1.179367 0.89842455E+01 0.89928417E+02 1.771473 1.691058 -1.055164 2.359124 0.997260 3.589668 9.833925 0.512654 1.193622 -0.728344 -0.028696 -0.018537 -0.002647 0.034265 0.007341 -0.004921 -0.004603 -0.007885 -0.041082 -0.015320 -0.001255 0.016574 1.800295 1.898373 0.398078 0.263506 1.710640 0.125305 1.791873 -0.000002 24 H 3.636693 1.654006 0.328312 0.084405 1.146241 0.90845286E+01 0.90443372E+02 1.694243 1.667588 -0.700288 2.519498 0.999493 3.448088 9.172695 0.535951 1.147907 -0.741520 0.024599 -0.009051 -0.004439 0.026585 -0.002621 -0.005612 -0.005520 0.001251 0.008811 -0.009219 0.001153 0.008066 1.699191 1.958030 -0.352151 -0.135714 1.615728 0.102169 1.523814 -0.000002 25 H 1.887597 2.624270 2.324873 0.109378 1.174482 0.96386820E+01 0.99001819E+02 1.838059 1.812215 -0.929713 2.425028 0.996864 3.663454 10.443592 0.466710 1.277713 -0.710181 -0.021591 0.012935 0.004038 0.025491 -0.000004 0.000514 0.002784 0.015233 -0.013250 -0.007746 -0.002098 0.009844 1.854946 2.209913 -0.066588 -0.293836 1.591834 0.057946 1.763092 -0.000001 26 H 2.873876 1.416324 2.506379 0.110085 1.094051 0.83797513E+01 0.82092300E+02 1.674919 1.629147 -0.648906 2.555512 0.999684 3.326381 8.895157 0.526398 1.187738 -0.732242 0.008985 -0.020592 0.012860 0.025887 -0.003853 0.004781 -0.002257 -0.008837 0.013257 -0.009162 0.000837 0.008325 1.692891 1.459315 0.004438 0.015071 1.958537 -0.350373 1.660822 -0.000003 27 H 4.371702 5.180165 2.084645 0.116409 1.123411 0.86007418E+01 0.84434363E+02 1.679606 1.631162 -0.673377 2.549212 0.999740 3.260865 8.604346 0.537815 1.160084 -0.739821 0.024716 0.013226 0.006718 0.028826 0.006376 0.002055 -0.001624 0.004142 0.001773 -0.007764 0.001263 0.006501 1.696327 1.713749 0.361315 0.222773 1.777076 0.233913 1.598158 0.000002 28 H 2.816243 4.963647 2.060622 0.104762 1.241218 0.10388684E+02 0.10740305E+03 1.823872 1.816350 -0.865175 2.449914 0.998128 3.542063 9.734229 0.497485 1.190885 -0.731669 -0.023290 0.004188 0.000218 0.023665 -0.005189 0.000076 -0.006567 0.002260 -0.003636 -0.008749 0.000498 0.008251 1.815125 1.941921 -0.270212 -0.184730 1.778854 0.177972 1.724599 0.000001 29 H 4.603926 4.071525 0.042707 0.090882 1.181647 0.94719502E+01 0.94735041E+02 1.695800 1.678202 -0.676620 2.535218 0.999687 3.362541 8.796227 0.549230 1.115015 -0.751306 0.024659 -0.009610 -0.005628 0.027057 0.002268 0.000047 0.008186 0.000634 -0.004137 -0.008960 0.000810 0.008150 1.683972 2.067409 -0.194032 -0.167519 1.451815 0.040944 1.532691 -0.000001 30 H 3.547099 5.217608 26.547863 0.106711 1.214170 0.91771365E+01 0.91298367E+02 1.731524 1.651821 -1.025608 2.372390 0.997875 3.427871 9.018749 0.552205 1.114936 -0.749388 -0.007194 0.032913 -0.008945 0.034858 0.004888 -0.001688 0.002217 -0.019310 -0.048855 -0.016704 -0.002349 0.019053 1.751757 1.389983 -0.107095 0.174047 2.016658 -0.378418 1.848629 0.000003 31 H 4.719552 2.848928 2.290174 0.092812 1.174664 0.95750983E+01 0.97689194E+02 1.797221 1.771247 -0.892422 2.435626 0.997240 3.663302 10.236999 0.488604 1.228701 -0.720807 0.027661 -0.011902 -0.010840 0.032004 -0.001143 0.000558 -0.000357 0.001519 -0.020239 -0.006784 0.002001 0.004784 1.814409 2.158375 -0.323850 -0.014448 1.619933 0.046300 1.664920 -0.000001 32 H -1.552460 8.058397 7.495114 0.090245 1.061085 0.83292750E+01 0.83379011E+02 1.772233 1.722902 -1.188892 2.299507 0.993307 3.917571 11.419948 0.457837 1.336427 -0.694727 -0.027744 0.004904 -0.017003 0.032907 0.002069 0.000409 -0.000144 0.004018 0.007044 -0.004071 0.001579 0.002492 1.814210 2.135725 0.011559 0.413609 1.633464 0.075797 1.673442 0.000001 33 H 0.218456 9.253318 6.550217 0.106974 1.068822 0.81200266E+01 0.79350818E+02 1.678995 1.625915 -0.664470 2.546051 0.999624 3.413285 9.278175 0.513385 1.220870 -0.723313 -0.003799 -0.001009 -0.024419 0.024733 -0.000403 0.001258 0.001459 -0.012291 0.014609 -0.008720 0.002813 0.005907 1.700351 1.522630 -0.021268 -0.262197 1.429306 0.046912 2.149116 0.000002 34 H 0.980474 9.250062 7.924855 0.112306 1.203920 0.99492293E+01 0.10233380E+03 1.827696 1.809819 -0.903531 2.439860 0.997748 3.553845 9.924002 0.482352 1.234559 -0.721005 0.022078 -0.000035 0.017887 0.028414 0.003841 0.005860 0.000257 0.009192 -0.017540 -0.008264 -0.002554 0.010818 1.827417 2.251635 -0.039672 0.098197 1.632745 0.023215 1.597870 0.000002 35 H -1.440196 10.615920 7.407030 0.090262 1.043332 0.78989658E+01 0.76366768E+02 1.627088 1.582189 -0.589397 2.576257 0.999940 3.375512 9.012966 0.533082 1.188441 -0.730991 -0.024099 0.000497 -0.014826 0.028299 -0.006002 0.001047 0.001427 0.012644 0.010137 -0.010617 0.003533 0.007084 1.646699 1.933787 -0.021870 0.423996 1.394571 0.007834 1.611740 0.000001 36 H -0.060591 11.302919 7.703311 0.109431 1.197879 0.90144560E+01 0.89747880E+02 1.747807 1.660726 -1.059310 2.356953 0.997365 3.498160 9.365767 0.536209 1.147328 -0.740162 0.023116 0.021779 -0.008719 0.032935 0.003880 -0.008964 -0.010632 0.009097 0.021349 -0.013609 -0.004519 0.018128 1.785403 1.646407 0.386243 -0.120970 2.194277 -0.002181 1.515525 0.000001 37 H -1.778164 9.434022 10.783568 0.109972 1.203084 0.90309103E+01 0.89413771E+02 1.716303 1.634536 -1.010298 2.380525 0.997935 3.396650 8.892498 0.557628 1.109402 -0.750907 0.000522 -0.003766 0.034305 0.034515 0.005258 -0.003590 -0.015046 0.002336 0.020954 -0.015415 -0.003547 0.018962 1.738785 1.337105 -0.003778 -0.113629 1.601040 0.195675 2.278212 0.000003 38 H 5.684480 9.372159 9.419607 0.087910 1.187613 0.93578038E+01 0.93535965E+02 1.716406 1.678436 -0.690980 2.525911 0.999618 3.397908 8.956460 0.542793 1.128929 -0.747172 -0.022529 0.000228 -0.012064 0.025556 -0.000467 0.002368 -0.004782 -0.004323 -0.019843 -0.008721 0.001340 0.007381 1.724312 2.099110 0.057751 0.338857 1.463578 0.064675 1.610248 0.000004 39 H -0.078623 8.073048 9.921416 0.117928 1.162693 0.95612915E+01 0.96426169E+02 1.726123 1.728438 -0.753320 2.514842 0.999347 3.328232 8.914542 0.518329 1.171717 -0.737638 0.024919 0.005434 0.010596 0.027619 -0.001278 0.002698 0.003648 0.009721 0.013673 -0.008545 0.001690 0.006855 1.703175 1.884546 -0.077576 0.260859 1.585656 -0.045770 1.639324 0.000003 40 H 6.789795 7.332327 9.729234 0.105483 1.128340 0.85172721E+01 0.83629122E+02 1.695303 1.629672 -0.655413 2.548162 0.999766 3.350502 8.917255 0.533480 1.169314 -0.736434 -0.014501 -0.016536 0.005888 0.022768 0.001190 -0.005170 0.002576 -0.001564 -0.001348 -0.006612 0.001645 0.004966 1.736233 1.522096 0.325999 -0.119214 2.210892 -0.247267 1.475711 0.000002 41 H 2.183491 15.008153 8.506740 0.092206 1.143966 0.87931356E+01 0.86606853E+02 1.681063 1.632395 -0.639096 2.552758 0.999893 3.328512 8.732872 0.547217 1.136417 -0.745317 0.026685 0.007895 -0.000965 0.027845 0.000211 0.000397 -0.002920 0.011756 0.006407 -0.007812 0.002939 0.004873 1.705977 2.248461 0.147039 -0.104176 1.437809 -0.022620 1.431660 -0.000003 42 H 1.075181 13.989051 8.063653 0.107354 1.185790 0.89123769E+01 0.88409115E+02 1.729821 1.646417 -1.040294 2.362419 0.997878 3.486034 9.292206 0.541359 1.140559 -0.741846 -0.008307 -0.025479 -0.019469 0.033124 -0.004915 0.000758 0.010363 -0.002774 0.044766 -0.014496 -0.004729 0.019225 1.758235 1.427229 0.156861 -0.033129 2.272603 0.237278 1.574874 -0.000000 43 H 0.976889 15.989812 6.785106 0.116068 1.099903 0.83528032E+01 0.81893959E+02 1.688015 1.631840 -0.728355 2.521595 0.999362 3.350502 9.010436 0.522555 1.195513 -0.729874 0.014676 0.003578 -0.022099 0.026768 -0.003418 -0.004017 -0.002150 -0.010183 0.014939 -0.009964 0.003401 0.006564 1.719468 1.633319 0.037661 -0.379099 1.416339 -0.105616 2.108746 -0.000003 44 H -0.379264 15.717943 7.529813 0.112720 1.022979 0.79992953E+01 0.78239971E+02 1.655644 1.634405 -0.759712 2.506528 0.999066 3.474037 9.591349 0.500069 1.252273 -0.715417 -0.024930 -0.006336 0.001904 0.025793 0.004756 0.001665 0.002115 0.004949 -0.015835 -0.006004 -0.002462 0.008465 1.664293 2.080456 0.120640 0.192038 1.464663 -0.005623 1.447759 -0.000002 45 H 4.736869 1.253528 8.405311 0.096493 1.095621 0.86555144E+01 0.87420729E+02 1.809127 1.756672 -1.201403 2.300652 0.993031 3.884626 11.348917 0.453591 1.336964 -0.695136 0.036097 0.003767 0.002058 0.036351 0.000561 -0.000391 0.001285 0.008005 -0.011231 -0.004491 -0.001432 0.005923 1.863911 2.314830 0.266150 -0.030622 1.654777 -0.066949 1.622127 -0.000001 46 H 2.306308 0.748861 9.774610 0.113082 1.057124 0.83738767E+01 0.82527988E+02 1.676346 1.661006 -0.683867 2.544845 0.999611 3.390624 9.279308 0.503019 1.235512 -0.720599 -0.025437 -0.009832 -0.003984 0.027560 0.001427 0.000421 -0.002924 0.012850 -0.006457 -0.007224 -0.000435 0.007659 1.682082 2.155286 0.001309 -0.013212 1.446634 -0.031081 1.444327 -0.000002 47 H 3.412482 1.753312 10.252397 0.113325 1.098316 0.85476817E+01 0.84463469E+02 1.704189 1.666524 -0.645766 2.559712 0.999824 3.366155 9.149562 0.508721 1.218445 -0.724917 0.008253 0.022320 0.010322 0.025939 0.001618 0.002619 0.000397 -0.015594 0.008948 -0.009964 0.003355 0.006608 1.711750 1.508466 0.082688 0.088341 2.012388 0.302561 1.614396 -0.000002 48 H 0.436331 15.989812 11.429514 0.107284 1.173323 0.88197281E+01 0.87586295E+02 1.744867 1.659286 -1.038341 2.363909 0.998004 3.509637 9.474446 0.526874 1.170627 -0.734305 -0.016788 0.001729 0.027322 0.032114 -0.008202 -0.002380 0.012599 -0.005242 0.024651 -0.014634 -0.004022 0.018656 1.781706 1.542375 0.137527 -0.299792 1.565916 -0.170945 2.236827 -0.000002 49 H 4.890535 0.013024 10.658116 0.088808 1.118975 0.84179607E+01 0.82725971E+02 1.707000 1.633571 -0.680493 2.532743 0.999471 3.463379 9.336938 0.524289 1.188777 -0.730617 0.027063 0.007578 0.001517 0.028145 -0.001919 0.004537 0.003072 0.001952 -0.015052 -0.008293 0.002744 0.005548 1.755924 2.265603 0.365884 0.205909 1.543665 0.072425 1.458503 -0.000002 50 H -1.072163 14.754192 13.636943 0.104941 1.179373 0.89843004E+01 0.89929107E+02 1.771479 1.691063 -1.055169 2.359121 0.997260 3.589679 9.833964 0.512653 1.193622 -0.728344 0.028696 0.018537 -0.002647 0.034265 0.007341 0.004921 0.004603 -0.007885 -0.041082 -0.015320 -0.001255 0.016574 1.800301 1.898379 0.398080 -0.263507 1.710646 -0.125305 1.791879 -0.000002 51 H -2.636228 14.625583 13.674312 0.084404 1.146247 0.90845830E+01 0.90444044E+02 1.694247 1.667593 -0.700294 2.519494 0.999493 3.448099 9.172729 0.535951 1.147906 -0.741520 -0.024599 0.009051 -0.004438 0.026584 -0.002621 0.005612 0.005521 0.001251 0.008811 -0.009220 0.001153 0.008066 1.699195 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-1.127445 -0.030280 -0.065471 0.052722 0.089348 0.020966 -0.052369 0.027234 -0.099522 0.029731 -0.091340 0.030962 0.060378 12.373587 12.988961 3.875376 -0.859238 16.262573 -2.923251 7.869225 -0.000000 230 O -1.761982 12.888551 18.015498 -0.692232 42.262232 0.67560348E+03 0.17196172E+05 9.620140 8.078396 0.255009 2.093772 0.997050 30.008230 81.172638 0.664319 0.362234 -1.136407 -0.065050 0.064422 -0.040689 0.100186 -0.004761 0.041028 0.033129 -0.063768 -0.130323 -0.078091 0.013319 0.064771 10.938878 13.314490 0.882320 5.302891 6.540135 -0.361117 12.962008 -0.000001 231 O 1.957827 1.896572 7.098737 -0.574481 35.044532 0.54867575E+03 0.13220204E+05 8.456907 7.234471 0.533593 2.234236 0.995152 27.316955 71.235472 0.710648 0.357708 -1.143201 0.006250 -0.046705 0.006560 0.047576 0.006203 -0.009928 0.048195 0.143634 0.138634 -0.110305 0.045468 0.064837 9.533930 13.805188 -0.027436 3.946011 6.960273 -0.174932 7.836328 -0.000003 232 O 4.296912 12.390395 17.882839 -0.669719 39.379099 0.62758673E+03 0.15686513E+05 9.222409 7.785092 0.320289 2.124553 0.996835 29.476575 79.083483 0.676657 0.362147 -1.136169 0.020786 0.009568 -0.051550 0.056400 -0.004595 -0.045693 0.016916 -0.029925 -0.233406 -0.096648 0.035944 0.060703 10.561987 13.807070 1.062225 -5.366548 7.014029 -1.637475 10.864862 -0.000000 233 O 3.485841 5.769486 6.230180 -0.776447 52.135120 0.78634139E+03 0.20812052E+05 11.108735 8.713290 0.096732 2.014618 0.998819 32.015761 88.633145 0.639172 0.362063 -1.135275 0.019581 0.077149 -0.016338 0.081255 0.041678 -0.026528 0.021112 -0.072925 0.249587 -0.102805 0.012926 0.089879 13.430586 13.187009 4.876347 -2.453483 19.157317 -3.725762 7.947431 0.000003 234 O 5.392663 6.655096 5.671249 -0.611328 32.222453 0.50427487E+03 0.11928618E+05 7.968774 6.906478 0.627225 2.242571 0.997840 27.993878 72.966692 0.729972 0.354713 -1.142544 -0.001590 0.036567 -0.036960 0.052016 -0.005081 0.011597 0.056250 0.147425 0.060689 -0.108925 0.041561 0.067363 8.780508 13.389942 -1.202691 1.306764 7.671883 -0.317990 5.279698 0.000004 235 O -0.528388 3.281965 5.746254 -0.789540 48.362463 0.79369682E+03 0.21113976E+05 10.667756 8.827017 -0.121782 1.951415 0.996566 32.453017 90.889861 0.625441 0.368133 -1.127445 -0.030280 -0.065471 -0.052722 0.089348 0.020966 0.052369 -0.027234 -0.099522 0.029731 -0.091340 0.030962 0.060378 12.373588 12.988962 3.875375 0.859238 16.262575 2.923252 7.869226 -0.000000 236 O 2.358118 12.888551 22.022502 -0.692231 42.262228 0.67560337E+03 0.17196168E+05 9.620139 8.078396 0.255009 2.093772 0.997050 30.008227 81.172628 0.664319 0.362234 -1.136407 -0.065050 0.064422 0.040689 0.100186 -0.004761 -0.041028 -0.033129 -0.063768 -0.130323 -0.078091 0.013319 0.064771 10.938877 13.314489 0.882320 -5.302891 6.540135 0.361117 12.962007 -0.000001 237 O 6.077927 1.896572 6.247263 -0.574480 35.044527 0.54867565E+03 0.13220201E+05 8.456906 7.234470 0.533593 2.234236 0.995152 27.316953 71.235465 0.710648 0.357708 -1.143201 0.006250 -0.046705 -0.006560 0.047576 0.006203 0.009928 -0.048195 0.143634 0.138634 -0.110305 0.045468 0.064837 9.533928 13.805186 -0.027436 -3.946011 6.960272 0.174932 7.836327 -0.000003 238 O 0.176812 12.390395 22.155161 -0.669719 39.379103 0.62758682E+03 0.15686516E+05 9.222410 7.785093 0.320289 2.124553 0.996835 29.476577 79.083490 0.676657 0.362147 -1.136169 0.020786 0.009568 0.051550 0.056400 -0.004595 0.045693 -0.016916 -0.029925 -0.233406 -0.096648 0.035944 0.060703 10.561987 13.807071 1.062225 5.366548 7.014029 1.637475 10.864862 -0.000000 239 O 5.754824 10.510103 19.576180 -0.776464 52.136391 0.78636118E+03 0.20812719E+05 11.108921 8.713403 0.097178 2.014750 0.998820 32.016087 88.634525 0.639167 0.362064 -1.135274 -0.019584 -0.077143 -0.016356 0.081253 0.041687 0.026528 -0.021127 -0.072940 0.249600 -0.102821 0.012933 0.089888 13.430868 13.187684 4.876377 2.453512 19.157359 3.725870 7.947562 0.000003 240 O 3.848002 9.624493 19.017249 -0.611294 32.218609 0.50419956E+03 0.11926351E+05 7.968014 6.905852 0.627194 2.242574 0.997842 27.992535 72.960904 0.730025 0.354702 -1.142557 0.001605 -0.036547 -0.036958 0.052001 -0.005078 -0.011597 -0.056224 0.147368 0.060649 -0.108878 0.041535 0.067342 8.779650 13.388510 -1.202578 -1.306578 7.671184 0.318003 5.279255 0.000004 241 O 1.528853 12.997624 19.092254 -0.789567 48.370780 0.79385837E+03 0.21119446E+05 10.669147 8.828065 -0.122482 1.951174 0.996558 32.455494 90.900689 0.625385 0.368145 -1.127430 0.030284 0.065499 -0.052710 0.089362 0.020981 -0.052382 0.027232 -0.099508 0.029729 -0.091352 0.030981 0.060370 12.375313 12.990609 3.876016 -0.859432 16.265077 -2.923809 7.870252 -0.000000 242 O 6.882547 3.391038 8.676502 -0.692233 42.261132 0.67557374E+03 0.17195215E+05 9.619947 8.078197 0.255126 2.093818 0.997048 30.007772 81.170760 0.664330 0.362232 -1.136409 0.065044 -0.064397 0.040701 0.100171 -0.004769 0.041037 0.033124 -0.063760 -0.130351 -0.078102 0.013335 0.064767 10.938680 13.314192 0.882319 5.302918 6.539959 -0.361065 12.961891 -0.000001 243 O 3.162738 14.383017 19.593263 -0.574503 35.044825 0.54867943E+03 0.13220282E+05 8.456833 7.234393 0.534114 2.234382 0.995153 27.317364 71.235937 0.710669 0.357698 -1.143212 -0.006238 0.046732 -0.006561 0.047601 0.006215 -0.009940 0.048230 0.143713 0.138718 -0.110372 0.045491 0.064881 9.533850 13.805200 -0.027303 3.945960 6.960094 -0.174823 7.836256 -0.000003 244 O 0.823653 3.889194 8.809161 -0.669736 39.377058 0.62754602E+03 0.15685181E+05 9.221902 7.784682 0.320158 2.124503 0.996834 29.476371 79.081147 0.676698 0.362132 -1.136184 -0.020781 -0.009558 0.051565 0.056410 -0.004597 -0.045686 0.016950 -0.029903 -0.233437 -0.096656 0.035941 0.060715 10.561375 13.806226 1.062124 -5.366223 7.013659 -1.637277 10.864241 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000006 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= 110932 The rms potential error without charges in kcal/mol is= 4.11589 The rms potential error with partial charges in kcal/mol is= 1.38191 The RRMSE value at monopole order= 0.33575 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36631 The RRMSE value at monopole order with cloud penetration is= 0.33196 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50431 The RRMSE value at dipole order= 0.12253 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50386 The RRMSE value at dipole order with cloud penetration= 0.12242 ****************************************************** 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.