174 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.846300 0.000000 0.000000 }, { 0.000000 16.851200 0.000000 }, { -4.923292 -3.356990 16.192674 }] Cd 0.000000 8.425600 0.000000 0.616647 Cd 0.000000 0.000000 0.000000 0.616234 H 1.666945 13.993638 3.785847 0.287191 H 5.153515 14.387130 4.423839 0.291784 H 2.354197 -0.553833 6.052822 0.119968 H 2.386702 15.554788 4.676444 0.093943 H 3.063124 13.976961 6.881886 0.105655 H 3.674591 13.914104 5.437500 0.104525 H -0.690287 15.368937 6.962850 0.123987 H 0.569052 -0.631974 7.348235 0.101922 H 4.989050 -0.145155 7.950603 0.119999 H 3.478628 -0.567436 7.963557 0.087909 H 8.393949 10.183536 2.493672 0.067170 H -1.064420 11.812936 4.006068 0.140516 H 2.055891 12.842823 1.875112 0.126437 H 1.486788 11.201995 0.401578 0.065751 H -0.237323 -0.284940 3.105755 0.078864 H 8.171402 -0.755698 4.831894 0.141348 H 5.676373 14.487041 2.137433 0.134792 H 7.174010 15.022597 0.521404 0.087703 H -3.256280 7.926172 12.406827 0.284969 H 0.230300 7.532680 11.768835 0.295861 H -2.568989 5.622443 10.139852 0.119805 H -2.536508 6.365022 11.516230 0.093954 H -1.860048 7.942849 9.310788 0.105904 H -1.248605 8.005706 10.755174 0.103373 H 4.232843 6.550873 9.229824 0.122482 H 5.492189 5.700584 8.844439 0.100719 H 0.065898 5.213765 8.242071 0.120872 H -1.444524 5.636046 8.229117 0.087006 H 3.470701 11.736274 13.699002 0.067236 H 3.858658 10.106874 12.186606 0.140960 H -2.867368 9.076987 14.317562 0.125370 H -3.436497 10.717815 15.791096 0.066047 H 4.685739 5.353550 13.086919 0.077820 H 3.248195 5.824308 11.360780 0.138969 H 0.753119 7.432769 14.055241 0.133752 H 2.250727 6.897213 15.671270 0.087143 H 3.256063 -0.499428 12.406827 0.287191 H -0.230507 -0.892920 11.768835 0.291784 H 2.568811 14.048043 10.139852 0.119968 H 2.536306 -2.060578 11.516230 0.093943 H 1.859884 -0.482751 9.310788 0.105654 H 1.248417 -0.419894 10.755174 0.104525 H 5.613295 -1.874727 9.229824 0.123987 H 4.353956 14.126184 8.844439 0.101922 H -0.066042 13.639365 8.242071 0.119998 H 1.444380 14.061646 8.229117 0.087909 H -3.470941 3.310674 13.699002 0.067170 H 5.987428 1.681274 12.186606 0.140516 H 2.867117 0.651387 14.317562 0.126437 H 3.436220 2.292215 15.791096 0.065751 H 5.160331 13.779150 13.086919 0.078864 H -3.248394 14.249908 11.360780 0.141348 H -0.753365 -0.992831 14.055241 0.134792 H -2.251002 -1.528387 15.671270 0.087703 H 8.179288 5.568038 3.785847 0.284969 H 4.692708 5.961530 4.423839 0.295861 H 7.491997 7.871767 6.052822 0.119805 H 7.459516 7.129188 4.676444 0.093954 H 6.783056 5.551361 6.881886 0.105903 H 6.171613 5.488504 5.437500 0.103373 H 0.690165 6.943337 6.962850 0.122483 H -0.569181 7.793626 7.348235 0.100718 H 4.857110 8.280445 7.950603 0.120872 H 6.367532 7.858164 7.963557 0.087006 H 1.452307 1.757936 2.493672 0.067236 H 1.064350 3.387336 4.006068 0.140960 H 7.790376 4.417223 1.875112 0.125370 H 8.359505 2.776395 0.401578 0.066047 H 0.237269 8.140660 3.105755 0.077820 H 1.674813 7.669902 4.831894 0.138969 H 4.169889 6.061441 2.137433 0.133753 H 2.672281 6.596997 0.521404 0.087143 C 2.273461 15.429521 5.630193 -0.125294 C 3.400858 14.514858 6.148682 -0.121702 C 0.266772 15.326733 7.117652 -0.113095 C 4.386457 -0.903566 7.902349 -0.111037 C 0.351467 13.881754 5.195258 0.584170 C -0.698123 10.712900 2.370607 0.088169 C -0.478559 11.699450 3.293590 -0.250505 C 0.595673 12.509410 3.158219 0.341687 C 1.321355 12.303059 2.056470 -0.268833 C 0.979697 11.278462 1.178827 0.111284 C 5.692094 15.540079 5.893486 0.588175 C 8.801582 16.148460 2.910147 0.087155 C 7.941006 15.871746 3.960404 -0.246522 C 6.730898 15.258271 3.684481 0.331689 C 6.466044 14.923874 2.363159 -0.255737 C 7.377820 15.242721 1.402286 0.102055 C -2.649732 6.490289 10.562481 -0.127121 C -1.522326 7.404952 10.043992 -0.118411 C 5.189905 6.593077 9.075022 -0.108485 C -0.536696 5.972176 8.290325 -0.112916 C 5.274566 8.038056 10.997416 0.580577 C 4.224926 11.206910 13.822067 0.085303 C 4.444507 10.220360 12.899084 -0.250338 C 5.518737 9.410400 13.034455 0.340846 C -3.601901 9.616751 14.136204 -0.268822 C -3.943575 10.641348 15.013847 0.112870 C 0.768906 6.379731 10.299188 0.589306 C 3.878341 5.771350 13.282527 0.088844 C 3.017784 6.048064 12.232270 -0.244086 C 1.807671 6.661539 12.508193 0.331974 C 1.542794 6.995936 13.829515 -0.254223 C 2.454553 6.677089 14.790388 0.105009 C 2.649547 -1.935311 10.562481 -0.125294 C 1.522150 -1.020648 10.043992 -0.121702 C 4.656236 -1.832523 9.075022 -0.113095 C 0.536551 14.397776 8.290325 -0.111036 C 4.571541 -0.387544 10.997416 0.584170 C -4.225169 2.781310 13.822067 0.088169 C 5.401567 1.794760 12.899084 -0.250504 C 4.327335 0.984800 13.034455 0.341687 C 3.601653 1.191151 14.136204 -0.268833 C 3.943311 2.215748 15.013847 0.111284 C -0.769086 -2.045869 10.299188 0.588175 C -3.878574 -2.654250 13.282527 0.087155 C -3.017998 -2.377536 12.232270 -0.246522 C -1.807890 -1.764061 12.508193 0.331689 C -1.543036 -1.429664 13.829515 -0.255737 C -2.454812 -1.748511 14.790388 0.102055 C 7.572740 7.003921 5.630193 -0.127121 C 6.445334 6.089258 6.148682 -0.118410 C -0.266897 6.901133 7.117652 -0.108484 C 5.459704 7.522034 7.902349 -0.112916 C -0.351558 5.456154 5.195258 0.580577 C 0.698082 2.287300 2.370607 0.085303 C 0.478501 3.273850 3.293590 -0.250338 C -0.595729 4.083810 3.158219 0.340846 C 8.524909 3.877459 2.056470 -0.268822 C 8.866583 2.852862 1.178827 0.112870 C 4.154102 7.114479 5.893486 0.589306 C 1.044667 7.722860 2.910147 0.088844 C 1.905224 7.446146 3.960404 -0.244086 C 3.115337 6.832671 3.684481 0.331975 C 3.380214 6.498274 2.363159 -0.254223 C 2.468455 6.817121 1.402286 0.105009 I -2.372693 5.893651 14.676716 -0.593663 I 2.550572 16.026159 1.515958 -0.594033 I 7.295701 7.600559 1.515958 -0.593663 I 2.372436 -2.531949 14.676716 -0.594032 N 0.927470 14.903768 5.882151 -0.162547 N 4.563702 15.275695 6.607906 -0.158665 N 0.977702 13.533786 4.012545 -0.472600 N 0.046266 10.443715 1.336219 -0.215530 N 5.756106 14.963681 4.634019 -0.457089 N 8.544605 15.853128 1.636108 -0.225723 N 5.850581 7.016042 10.310523 -0.163248 N -0.359474 6.644115 9.584768 -0.159699 N 5.900781 8.386024 12.180129 -0.468008 N 4.969297 11.476095 14.856455 -0.214833 N 0.832896 6.956129 11.558655 -0.462563 N 3.621341 6.066682 14.556566 -0.229679 N 3.995538 -1.409558 10.310523 -0.162547 N 0.359306 -1.781485 9.584768 -0.158665 N 3.945306 -0.039576 12.180129 -0.472600 N 4.876742 3.050495 14.856455 -0.215530 N -0.833098 -1.469471 11.558655 -0.457089 N -3.621597 -2.358918 14.556566 -0.225723 N -0.927573 6.478168 5.882151 -0.163248 N 5.282482 6.850095 6.607906 -0.159699 N -0.977773 5.108186 4.012545 -0.468007 N -0.046289 2.018115 1.336219 -0.214833 N 4.090112 6.538081 4.634019 -0.462563 N 1.301667 7.427528 1.636108 -0.229679 O -0.649905 13.320591 5.585501 -0.522768 O 6.575304 -0.602335 6.335546 -0.520033 O 4.273201 8.599219 10.607173 -0.520646 O 1.652123 5.670945 9.857128 -0.518806 O 5.572913 0.173619 10.607173 -0.522768 O -1.652296 14.096545 9.857128 -0.520033 O 0.649807 4.894991 5.585501 -0.520646 O 3.270885 7.823265 6.335546 -0.518806 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 0.000000 8.425600 0.000000 0.616647 209.583633 0.51956058E+04 0.20781406E+06 28.316153 23.770760 1.160227 1.995292 0.997702 88.720048 248.924198 0.375479 0.407832 -1.169091 -0.000000 0.000000 -0.000000 0.000000 0.083419 -0.095710 -0.009280 0.196409 -0.052691 -0.127687 -0.053855 0.181542 34.236895 27.249517 -1.662890 11.902924 36.414261 0.190354 39.046909 0.000006 2 Cd 0.000000 0.000000 0.000000 0.616234 209.673440 0.51991521E+04 0.20796959E+06 28.311839 23.769329 1.161338 1.995722 0.997693 88.698536 248.786852 0.375756 0.407505 -1.169448 -0.000000 0.000000 -0.000000 0.000000 -0.087517 0.097524 -0.007887 0.197071 -0.055832 -0.131696 -0.053289 0.184985 34.226985 27.237240 1.652538 -11.885204 36.412185 0.206956 39.031531 0.000006 3 H 1.666945 13.993638 3.785847 0.287191 0.617574 0.40989685E+01 0.34916167E+02 1.314235 1.273265 -1.369874 2.307078 0.997582 2.991956 8.473157 0.484797 1.483182 -0.666218 0.022039 0.010481 -0.008240 0.025758 0.004932 -0.005193 0.013014 0.008811 0.004476 -0.017621 0.005835 0.011785 1.342778 1.388253 0.249672 0.010498 1.341939 0.128032 1.298143 0.000001 4 H 5.153515 14.387130 4.423839 0.291784 0.619956 0.39895090E+01 0.33176570E+02 1.248985 1.205333 -1.042560 2.483960 0.999952 2.568122 6.791777 0.539347 1.365607 -0.691966 -0.018742 -0.025487 -0.013052 0.034223 0.013354 -0.003809 0.013208 -0.006732 0.012136 -0.021130 0.003077 0.018052 1.274812 1.470748 0.224240 -0.109454 1.156288 0.040972 1.197399 0.000001 5 H 2.354197 -0.553833 6.052822 0.119968 1.058208 0.81912794E+01 0.79991548E+02 1.659464 1.627788 -0.750226 2.522246 0.999600 3.277661 8.823068 0.517057 1.213040 -0.726566 0.004329 0.031671 0.011003 0.033807 0.002328 0.000413 0.003372 -0.011257 -0.039817 -0.013711 0.000550 0.013161 1.673195 1.543568 0.088199 0.105377 1.852280 0.278293 1.623737 0.000000 6 H 2.386702 15.554788 4.676444 0.093943 1.228396 0.97271308E+01 0.10106124E+03 1.927356 1.840039 -1.460413 2.158830 0.991943 4.158232 12.284682 0.451654 1.305271 -0.699954 0.003718 0.004467 -0.026704 0.027329 0.000350 0.002647 0.003306 0.005448 -0.010270 -0.006119 0.000573 0.005546 1.970611 1.713782 0.061647 0.050053 1.615523 -0.084171 2.582528 0.000001 7 H 3.063124 13.976961 6.881886 0.105655 1.138693 0.87673516E+01 0.86947132E+02 1.719957 1.662679 -0.916072 2.431825 0.997986 3.446742 9.301973 0.522324 1.182441 -0.732375 -0.011836 -0.016040 0.023731 0.030993 0.003626 0.000512 -0.003611 -0.007383 -0.002175 -0.005651 -0.001239 0.006890 1.757086 1.722635 0.173729 -0.258938 1.514778 -0.251627 2.033845 -0.000001 8 H 3.674591 13.914104 5.437500 0.104525 1.123490 0.85437220E+01 0.84044657E+02 1.700217 1.639697 -0.749960 2.515660 0.998905 3.348085 8.950635 0.527633 1.180080 -0.733955 0.009213 -0.020327 -0.026342 0.034525 -0.003032 -0.003168 0.009969 -0.002355 0.001649 -0.009247 -0.002866 0.012113 1.728517 1.719726 -0.072686 -0.233125 1.583017 0.328866 1.882807 0.000001 9 H -0.690287 15.368937 6.962850 0.123987 1.061457 0.79535788E+01 0.78355283E+02 1.750584 1.667376 -1.206693 2.310597 0.994545 3.639967 10.374321 0.474313 1.310798 -0.701212 -0.036549 -0.000222 -0.001636 0.036586 -0.001960 -0.002581 -0.003109 0.012923 0.010027 -0.009384 0.002629 0.006755 1.802096 2.402081 -0.127014 0.234890 1.361929 -0.008598 1.642278 -0.000000 10 H 0.569052 -0.631974 7.348235 0.101922 1.096415 0.85757531E+01 0.84130077E+02 1.648629 1.624483 -0.723589 2.518729 0.999524 3.309964 8.731605 0.541051 1.153956 -0.740781 0.004262 0.030483 0.009848 0.032317 0.000383 -0.003750 0.001903 -0.019699 0.002467 -0.011452 0.001603 0.009848 1.658334 1.514566 0.169513 0.078469 1.851352 0.183999 1.609083 -0.000001 11 H 4.989050 -0.145155 7.950603 0.119999 1.253218 0.10151481E+02 0.10436225E+03 1.826736 1.785195 -1.233744 2.286376 0.995729 3.565914 9.777097 0.506079 1.177263 -0.733666 0.025795 0.027869 0.005625 0.038389 0.003763 0.004182 0.000606 -0.021740 -0.014620 -0.011524 -0.002506 0.014031 1.834941 1.892283 0.395765 -0.041234 1.896165 0.060222 1.716375 -0.000001 12 H 3.478628 -0.567436 7.963557 0.087909 1.171171 0.90521740E+01 0.91002061E+02 1.787794 1.715763 -0.894446 2.435294 0.997580 3.626886 10.037542 0.499591 1.219531 -0.722670 -0.025358 0.010111 0.004992 0.027752 -0.003327 0.000099 0.001951 0.001716 -0.004553 -0.003855 -0.000564 0.004418 1.842121 2.401860 -0.172069 -0.096913 1.413582 0.057807 1.710920 -0.000000 13 H 8.393949 10.183536 2.493672 0.067170 1.481702 0.11181824E+02 0.11896540E+03 2.097694 1.913149 -1.423509 2.170796 0.993225 4.058258 11.700169 0.469010 1.227485 -0.718728 -0.035522 -0.018720 0.006428 0.040665 0.001445 -0.011618 0.007913 0.008003 0.018855 -0.014275 -0.002480 0.016755 2.172860 2.432426 0.707806 -0.076176 2.386429 -0.032937 1.699725 0.000003 14 H -1.064420 11.812936 4.006068 0.140516 1.052520 0.76775193E+01 0.73775204E+02 1.634221 1.563682 -1.061505 2.378890 0.998648 3.267071 8.725900 0.533715 1.194283 -0.729352 -0.023562 0.002693 0.024656 0.034210 0.011175 -0.012064 -0.000794 0.016304 -0.016625 -0.015079 -0.006246 0.021324 1.645661 1.576341 -0.046016 -0.336786 1.516884 0.227570 1.843758 0.000001 15 H 2.055891 12.842823 1.875112 0.126437 1.212929 0.92544020E+01 0.94477269E+02 1.889871 1.788402 -1.318960 2.251937 0.994868 3.713148 10.694545 0.462929 1.296024 -0.704779 0.022803 0.014400 -0.007997 0.028130 0.002901 -0.007946 0.008719 0.012720 0.029290 -0.016203 0.000189 0.016014 1.915933 2.060125 0.461146 -0.148187 1.930036 -0.034546 1.757640 0.000004 16 H 1.486788 11.201995 0.401578 0.065751 1.295437 0.95701086E+01 0.99360915E+02 2.020286 1.846342 -1.418006 2.177444 0.991964 4.211422 12.575392 0.441640 1.335791 -0.693576 0.020833 0.000011 -0.034601 0.040389 0.015034 -0.007276 0.001758 -0.000979 -0.001366 -0.017344 0.001134 0.016210 2.100105 1.819956 -0.042019 -0.563481 1.717044 0.123855 2.763314 0.000002 17 H -0.237323 -0.284940 3.105755 0.078864 1.193379 0.89726177E+01 0.91654876E+02 1.919088 1.793796 -1.377047 2.207967 0.992344 4.043488 11.970502 0.445873 1.344801 -0.692512 0.035044 0.021000 0.013948 0.043170 0.011390 0.005829 0.007098 0.010407 0.037407 -0.019036 0.000244 0.018792 1.974062 2.360894 0.491369 0.107928 1.934334 -0.043070 1.626958 0.000001 18 H 8.171402 -0.755698 4.831894 0.141348 1.045980 0.77015720E+01 0.75265466E+02 1.725054 1.639941 -1.281311 2.281704 0.995010 3.560882 10.108724 0.478610 1.309509 -0.701374 0.011647 0.009897 0.032104 0.035557 0.015428 0.008698 0.004631 0.005799 0.013637 -0.018171 -0.001468 0.019639 1.756151 1.642530 0.001910 0.118997 1.377578 0.072629 2.248345 0.000000 19 H 5.676373 14.487041 2.137433 0.134792 1.190900 0.88279266E+01 0.88650628E+02 1.846050 1.731815 -1.123429 2.354683 0.996634 3.492678 9.825586 0.478748 1.274018 -0.711125 -0.025395 -0.014912 -0.012452 0.031974 0.011947 -0.003251 0.003543 0.000177 0.036120 -0.018718 0.005922 0.012795 1.883616 2.353182 0.406257 0.133234 1.622683 0.105386 1.674983 0.000005 20 H 7.174010 15.022597 0.521404 0.087703 1.367412 0.10192149E+02 0.10635789E+03 2.048363 1.877300 -1.037594 2.378166 0.996585 3.738606 10.808731 0.452657 1.296680 -0.706241 -0.013709 -0.013109 -0.042832 0.046844 0.013835 0.000332 0.011158 0.010024 0.015947 -0.020628 0.003741 0.016887 2.126029 1.699747 0.064835 0.066680 1.653796 0.275679 3.024544 0.000004 21 H -3.256280 7.926172 12.406827 0.284969 0.626843 0.41861212E+01 0.35920527E+02 1.337962 1.295045 -1.429111 2.279703 0.996917 3.041992 8.704820 0.475101 1.502412 -0.662709 0.022215 -0.010074 0.008244 0.025748 -0.004916 0.005096 0.012991 0.008589 0.003852 -0.017513 0.005834 0.011679 1.367613 1.414771 -0.258068 -0.010735 1.366960 0.131771 1.321110 0.000001 22 H 0.230300 7.532680 11.768835 0.295861 0.614229 0.39429939E+01 0.32692644E+02 1.240886 1.197938 -1.047637 2.483185 0.999954 2.553796 6.743133 0.541263 1.364814 -0.692090 -0.017700 0.024979 0.013030 0.033272 -0.013461 0.003690 0.013036 -0.006483 0.011972 -0.021044 0.003102 0.017942 1.266371 1.460126 -0.221595 0.108335 1.149016 0.040511 1.189970 0.000001 23 H -2.568989 5.622443 10.139852 0.119805 1.061539 0.82264307E+01 0.80440432E+02 1.664873 1.632845 -0.761344 2.517749 0.999488 3.282777 8.849677 0.515387 1.215373 -0.726040 0.004992 -0.032220 -0.011044 0.034424 -0.001999 -0.000257 0.003231 -0.011311 -0.039193 -0.013471 0.000540 0.012931 1.678737 1.548413 -0.088717 -0.106010 1.858808 0.279886 1.628991 0.000000 24 H -2.536508 6.365022 11.516230 0.093954 1.232041 0.97593957E+01 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2.250727 6.897213 15.671270 0.087143 1.373379 0.10243991E+02 0.10703003E+03 2.053663 1.881527 -1.029041 2.381310 0.996729 3.746649 10.837132 0.452363 1.295934 -0.706372 -0.013848 0.013762 0.042805 0.047047 -0.013662 -0.000364 0.011103 0.009937 0.016330 -0.020476 0.003717 0.016759 2.131814 1.703434 -0.065146 -0.067108 1.657324 0.277045 3.034684 0.000004 39 H 3.256063 -0.499428 12.406827 0.287191 0.617574 0.40989678E+01 0.34916161E+02 1.314235 1.273265 -1.369874 2.307078 0.997582 2.991956 8.473158 0.484797 1.483182 -0.666218 -0.022039 -0.010481 0.008240 0.025758 0.004932 -0.005193 0.013014 0.008811 0.004476 -0.017621 0.005835 0.011785 1.342778 1.388253 0.249672 0.010498 1.341939 0.128032 1.298143 0.000001 40 H -0.230507 -0.892920 11.768835 0.291784 0.619956 0.39895090E+01 0.33176570E+02 1.248985 1.205333 -1.042559 2.483960 0.999952 2.568122 6.791777 0.539347 1.365607 -0.691966 0.018742 0.025487 0.013052 0.034223 0.013354 -0.003809 0.013208 -0.006732 0.012136 -0.021130 0.003077 0.018052 1.274812 1.470748 0.224240 -0.109454 1.156288 0.040972 1.197399 0.000001 41 H 2.568811 14.048043 10.139852 0.119968 1.058209 0.81912874E+01 0.79991640E+02 1.659464 1.627788 -0.750226 2.522246 0.999600 3.277663 8.823072 0.517058 1.213039 -0.726566 -0.004329 -0.031671 -0.011003 0.033806 0.002328 0.000413 0.003372 -0.011257 -0.039817 -0.013711 0.000550 0.013161 1.673195 1.543568 0.088199 0.105377 1.852280 0.278293 1.623737 0.000000 42 H 2.536306 -2.060578 11.516230 0.093943 1.228396 0.97271287E+01 0.10106121E+03 1.927356 1.840039 -1.460413 2.158830 0.991943 4.158232 12.284683 0.451654 1.305271 -0.699954 -0.003718 -0.004467 0.026704 0.027329 0.000350 0.002647 0.003306 0.005448 -0.010270 -0.006119 0.000573 0.005546 1.970611 1.713782 0.061647 0.050053 1.615523 -0.084171 2.582528 0.000001 43 H 1.859884 -0.482751 9.310788 0.105654 1.138695 0.87673730E+01 0.86947406E+02 1.719960 1.662681 -0.916074 2.431824 0.997986 3.446746 9.301990 0.522323 1.182442 -0.732375 0.011836 0.016040 -0.023731 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13.699002 0.067170 1.481702 0.11181824E+02 0.11896539E+03 2.097693 1.913149 -1.423508 2.170796 0.993225 4.058258 11.700166 0.469010 1.227485 -0.718728 0.035522 0.018720 -0.006428 0.040665 0.001445 -0.011618 0.007913 0.008003 0.018855 -0.014275 -0.002480 0.016755 2.172859 2.432425 0.707806 -0.076176 2.386428 -0.032937 1.699725 0.000003 50 H 5.987428 1.681274 12.186606 0.140516 1.052521 0.76775256E+01 0.73775279E+02 1.634222 1.563682 -1.061506 2.378890 0.998648 3.267072 8.725903 0.533715 1.194282 -0.729352 0.023562 -0.002693 -0.024656 0.034210 0.011175 -0.012064 -0.000794 0.016304 -0.016625 -0.015079 -0.006246 0.021324 1.645662 1.576342 -0.046016 -0.336787 1.516885 0.227570 1.843759 0.000001 51 H 2.867117 0.651387 14.317562 0.126437 1.212930 0.92544074E+01 0.94477329E+02 1.889871 1.788402 -1.318960 2.251937 0.994868 3.713149 10.694545 0.462929 1.296023 -0.704779 -0.022803 -0.014400 0.007997 0.028130 0.002901 -0.007946 0.008719 0.012720 0.029290 -0.016203 0.000189 0.016014 1.915933 2.060124 0.461146 -0.148187 1.930036 -0.034546 1.757639 0.000004 52 H 3.436220 2.292215 15.791096 0.065751 1.295437 0.95701130E+01 0.99360969E+02 2.020286 1.846342 -1.418006 2.177444 0.991964 4.211423 12.575394 0.441641 1.335790 -0.693576 -0.020833 -0.000011 0.034601 0.040389 0.015034 -0.007276 0.001758 -0.000979 -0.001366 -0.017344 0.001134 0.016210 2.100105 1.819956 -0.042019 -0.563481 1.717044 0.123855 2.763315 0.000002 53 H 5.160331 13.779150 13.086919 0.078864 1.193379 0.89726185E+01 0.91654884E+02 1.919088 1.793796 -1.377047 2.207967 0.992344 4.043488 11.970501 0.445873 1.344801 -0.692512 -0.035044 -0.021000 -0.013948 0.043170 0.011390 0.005829 0.007098 0.010407 0.037407 -0.019036 0.000244 0.018792 1.974062 2.360894 0.491369 0.107928 1.934333 -0.043070 1.626958 0.000001 54 H -3.248394 14.249908 11.360780 0.141348 1.045980 0.77015760E+01 0.75265510E+02 1.725054 1.639941 -1.281311 2.281704 0.995010 3.560883 10.108725 0.478610 1.309508 -0.701374 -0.011647 -0.009897 -0.032104 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0.82821018E+04 6.333906 5.903721 0.816615 2.340890 0.998052 25.747756 64.263384 0.805015 0.346515 -1.151404 0.011315 -0.008962 0.015477 0.021163 -0.002449 -0.003354 -0.022091 0.025570 -0.068528 -0.036947 0.012453 0.024494 6.427070 7.330263 -1.415142 0.840077 5.784747 0.423518 6.166201 -0.000001 170 O 1.652123 5.670945 9.857128 -0.518806 23.919535 0.36066500E+03 0.78182216E+04 6.370283 5.732015 0.943697 2.381857 0.998913 25.507216 62.917886 0.827104 0.341619 -1.157404 -0.000188 0.025877 0.010735 0.028016 -0.007708 -0.027595 -0.012332 0.024131 -0.061111 -0.039494 0.003625 0.035869 6.641083 8.727884 -1.669569 0.125533 5.072665 0.732631 6.122700 -0.000000 171 O 5.572913 0.173619 10.607173 -0.522768 23.713996 0.37840082E+03 0.83155227E+04 6.344328 5.913983 0.812569 2.339207 0.998074 25.777035 64.367627 0.804135 0.346609 -1.151301 -0.008954 -0.007662 0.014274 0.018510 0.001178 0.004158 -0.021733 0.024841 -0.066662 -0.036170 0.012225 0.023945 6.437543 7.340918 1.416451 -0.841491 5.793657 0.425641 6.178054 -0.000001 172 O -1.652296 14.096545 9.857128 -0.520033 23.921417 0.36068810E+03 0.78186612E+04 6.369735 5.731471 0.939777 2.380559 0.998806 25.511521 62.923356 0.827321 0.341532 -1.157505 0.000047 0.024767 0.009732 0.026611 0.006867 0.027623 -0.012815 0.024772 -0.062843 -0.039859 0.003639 0.036220 6.640509 8.726875 1.669160 -0.126702 5.072205 0.732487 6.122446 -0.000000 173 O 0.649807 4.894991 5.585501 -0.520646 23.658217 0.37719038E+03 0.82821019E+04 6.333906 5.903721 0.816614 2.340890 0.998052 25.747756 64.263384 0.805015 0.346515 -1.151404 -0.011315 0.008962 -0.015477 0.021163 -0.002449 -0.003354 -0.022091 0.025570 -0.068527 -0.036947 0.012453 0.024494 6.427070 7.330263 -1.415142 0.840077 5.784747 0.423518 6.166201 -0.000001 174 O 3.270885 7.823265 6.335546 -0.518806 23.919529 0.36066489E+03 0.78182187E+04 6.370281 5.732013 0.943697 2.381857 0.998913 25.507216 62.917881 0.827104 0.341619 -1.157404 0.000188 -0.025878 -0.010735 0.028016 -0.007708 -0.027595 -0.012331 0.024131 -0.061111 -0.039494 0.003625 0.035869 6.641081 8.727882 -1.669569 0.125533 5.072664 0.732631 6.122698 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000314 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= 83270 The rms potential error without charges in kcal/mol is= 5.02837 The rms potential error with partial charges in kcal/mol is= 0.53468 The RRMSE value at monopole order= 0.10633 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54005 The RRMSE value at monopole order with cloud penetration is= 0.10740 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30642 The RRMSE value at dipole order= 0.06094 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29731 The RRMSE value at dipole order with cloud penetration= 0.05913 ****************************************************** 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.