56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.189700 0.000000 0.000000 }, { 0.000000 10.630000 0.000000 }, { 0.000000 0.000000 11.543000 }] Ni 5.313332 2.283643 3.577753 0.695374 Ni 1.718482 8.346357 7.965247 0.695103 Ni 5.313332 7.598643 2.193747 0.695302 Ni 1.718482 3.031357 9.349253 0.695320 H 7.105581 4.550703 11.249808 0.123114 H 0.956230 0.784494 11.173624 0.114786 H 7.022180 0.452838 1.579082 0.108306 H 3.510731 6.079297 0.293192 0.123071 H 4.551080 9.845506 0.369376 0.114738 H 3.427330 10.177162 9.963918 0.108252 H 7.105581 9.865703 6.064692 0.123078 H 0.956230 6.099494 6.140876 0.114783 H 7.022180 5.767838 4.192418 0.108309 H 3.510731 0.764297 5.478308 0.123106 H 4.551080 4.530506 5.402124 0.114805 H 3.427330 4.862162 7.350582 0.108330 C 5.705027 4.590034 2.025796 0.569161 C 6.455632 3.495144 1.270884 0.070792 C 7.114927 3.703492 0.092344 0.053127 C 0.530600 1.502019 0.042709 0.071252 C 7.048782 1.307490 1.213169 0.080472 C 2.110177 6.039966 9.517204 0.569164 C 2.860782 7.134856 10.272116 0.070765 C 3.520077 6.926508 11.450656 0.053064 C 4.125450 9.127981 11.500291 0.071209 C 3.453932 9.322510 10.329831 0.080443 C 5.705027 9.905034 3.745704 0.569173 C 6.455632 8.810144 4.500616 0.070789 C 7.114927 9.018492 5.679156 0.053104 C 0.530600 6.817019 5.728791 0.071212 C 7.048782 6.622490 4.558331 0.080417 C 2.110177 0.724966 7.797296 0.569135 C 2.860782 1.819856 7.042384 0.070824 C 3.520077 1.611508 5.863844 0.053114 C 4.125450 3.812981 5.814209 0.071217 C 3.453932 4.007510 6.984669 0.080474 N 6.429030 2.299269 1.851497 -0.193807 N 0.583085 2.710650 11.028182 -0.141665 N 2.834180 8.330731 9.691503 -0.193762 N 4.177935 7.919350 0.514818 -0.141715 N 6.429030 7.614269 3.920003 -0.193821 N 0.583085 8.025650 6.286318 -0.141655 N 2.834180 3.015731 7.622997 -0.193782 N 4.177935 2.604350 5.256682 -0.141697 Cl 3.371969 1.756076 2.198364 -0.540168 Cl 6.966819 8.873924 9.344636 -0.540649 Cl 3.371969 7.071076 3.573136 -0.540191 Cl 6.966819 3.558924 7.969864 -0.540120 O 5.144949 4.259441 3.079672 -0.493891 O 5.769015 5.732759 1.519059 -0.516462 O 1.550099 6.370559 8.463328 -0.493929 O 2.174165 4.897241 10.023941 -0.516595 O 5.144949 9.574441 2.691828 -0.493872 O 5.769015 0.417759 4.252441 -0.516515 O 1.550099 1.055559 8.851172 -0.493877 O 2.174165 10.212241 7.290559 -0.516509 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 Ni 5.313332 2.283643 3.577753 0.695374 121.658235 0.23667329E+04 0.78807002E+05 18.344402 14.583167 0.735383 2.088838 0.994428 48.065983 128.484002 0.545890 0.336966 -1.210107 0.038224 -0.006893 0.041876 0.057115 0.017201 0.158675 -0.014407 0.000700 -0.156642 -0.178712 0.027936 0.150776 21.894900 17.078002 0.051976 -8.267464 22.126766 -4.199244 26.479931 1.723781 2 Ni 1.718482 8.346357 7.965247 0.695103 121.675334 0.23671480E+04 0.78825136E+05 18.346915 14.585134 0.735206 2.088741 0.994431 48.067922 128.497256 0.545808 0.336998 -1.210065 0.038211 0.006899 -0.041862 0.057098 -0.017185 -0.158707 -0.014429 0.000743 -0.156713 -0.178747 0.027930 0.150817 21.897933 17.080510 -0.052097 8.268606 22.129482 -4.199785 26.483807 1.724129 3 Ni 5.313332 7.598643 2.193747 0.695302 121.660257 0.23667814E+04 0.78809221E+05 18.344854 14.583523 0.735358 2.088830 0.994428 48.065809 128.485090 0.545870 0.336975 -1.210095 0.038239 -0.006876 -0.041906 0.057145 0.017229 -0.158762 0.014400 0.000723 -0.156626 -0.178792 0.027923 0.150870 21.895489 17.078647 0.052026 8.267943 22.126768 4.199173 26.481054 1.723867 4 Ni 1.718482 3.031357 9.349253 0.695320 121.658388 0.23667420E+04 0.78807400E+05 18.344463 14.583245 0.735399 2.088841 0.994428 48.065943 128.484074 0.545885 0.336968 -1.210104 0.038245 0.006900 0.041894 0.057144 -0.017232 0.158724 0.014378 0.000824 -0.156614 -0.178733 0.027867 0.150866 21.894937 17.077998 -0.051961 -8.267346 22.126995 4.199328 26.479819 1.723720 5 H 7.105581 4.550703 11.249808 0.123114 1.095207 0.80801775E+01 0.80580769E+02 1.843497 1.730505 -1.315382 2.272061 0.994376 3.703361 10.910335 0.441916 1.389812 -0.685337 -0.001132 0.043030 -0.020888 0.047845 -0.000649 0.000144 -0.011055 -0.021770 -0.011909 -0.009490 -0.008871 0.018361 1.877397 1.549392 0.019595 -0.161253 2.315255 -0.386807 1.767545 0.000666 6 H 0.956230 0.784494 11.173624 0.114786 1.087362 0.75863859E+01 0.74530166E+02 1.835588 1.674709 -1.272704 2.282891 0.994617 3.736306 10.952569 0.449711 1.386357 -0.685237 0.018584 -0.036242 -0.020239 0.045480 -0.009348 -0.005719 -0.002786 -0.016810 -0.010843 -0.014483 0.000102 0.014381 1.917235 1.755285 -0.452141 -0.380783 2.126399 0.425204 1.870021 0.000697 7 H 7.022180 0.452838 1.579082 0.108306 1.094100 0.77267901E+01 0.75604862E+02 1.794508 1.656002 -0.973704 2.424969 0.997874 3.519360 10.010488 0.470329 1.330925 -0.698247 0.000586 -0.042355 0.017076 0.045672 -0.009629 -0.005711 -0.002992 -0.023929 -0.005745 -0.017088 0.000722 0.016366 1.856438 1.473264 0.112546 -0.117644 2.393122 -0.472592 1.702929 0.000805 8 H 3.510731 6.079297 0.293192 0.123071 1.095411 0.80820655E+01 0.80604296E+02 1.843709 1.730693 -1.315460 2.271989 0.994372 3.703827 10.912022 0.441897 1.389789 -0.685340 -0.001130 -0.043021 0.020880 0.047834 0.000648 -0.000140 -0.011052 -0.021766 -0.011907 -0.009490 -0.008868 0.018357 1.877618 1.549559 -0.019596 0.161288 2.315543 -0.386866 1.767752 0.000668 9 H 4.551080 9.845506 0.369376 0.114738 1.087486 0.75874237E+01 0.74542685E+02 1.835701 1.674803 -1.272643 2.282891 0.994615 3.736549 10.953344 0.449708 1.386324 -0.685244 0.018588 0.036236 0.020230 0.045474 0.009345 0.005720 -0.002786 -0.016824 -0.010844 -0.014486 0.000102 0.014384 1.917357 1.755390 0.452181 0.380819 2.126538 0.425241 1.870142 0.000699 10 H 3.427330 10.177162 9.963918 0.108252 1.094195 0.77276061E+01 0.75614829E+02 1.794613 1.656090 -0.973763 2.424924 0.997873 3.519554 10.011165 0.470316 1.330928 -0.698247 0.000589 0.042346 -0.017086 0.045667 0.009628 0.005714 -0.002992 -0.023927 -0.005741 -0.017090 0.000726 0.016364 1.856551 1.473341 -0.112558 0.117658 2.393281 -0.472639 1.703032 0.000799 11 H 7.105581 9.865703 6.064692 0.123078 1.095288 0.80809214E+01 0.80590140E+02 1.843597 1.730592 -1.315493 2.272001 0.994373 3.703556 10.911085 0.441901 1.389823 -0.685334 -0.001135 0.043021 0.020894 0.047840 -0.000650 -0.000142 0.011052 -0.021766 -0.011910 -0.009489 -0.008868 0.018357 1.877502 1.549468 0.019595 0.161268 2.315401 0.386837 1.767638 0.000667 12 H 0.956230 6.099494 6.140876 0.114783 1.087550 0.75880060E+01 0.74549973E+02 1.835767 1.674860 -1.272755 2.282830 0.994614 3.736725 10.954041 0.449703 1.386311 -0.685244 0.018583 -0.036225 0.020242 0.045468 -0.009345 0.005719 0.002788 -0.016814 -0.010844 -0.014484 0.000103 0.014380 1.917428 1.755457 -0.452203 0.380844 2.126610 -0.425261 1.870218 0.000696 13 H 7.022180 5.767838 4.192418 0.108309 1.094290 0.77285005E+01 0.75625998E+02 1.794713 1.656179 -0.973862 2.424863 0.997872 3.519805 10.012138 0.470305 1.330916 -0.698246 0.000585 -0.042346 -0.017077 0.045664 -0.009630 0.005715 0.002992 -0.023930 -0.005740 -0.017092 0.000727 0.016365 1.856656 1.473422 0.112569 0.117672 2.393417 0.472670 1.703129 0.000805 14 H 3.510731 0.764297 5.478308 0.123106 1.095262 0.80806771E+01 0.80586913E+02 1.843547 1.730549 -1.315475 2.272010 0.994374 3.703461 10.910671 0.441914 1.389797 -0.685339 -0.001130 -0.043028 -0.020882 0.047841 0.000643 0.000147 0.011054 -0.021767 -0.011909 -0.009487 -0.008872 0.018359 1.877449 1.549431 -0.019593 -0.161259 2.315328 0.386817 1.767588 0.000670 15 H 4.551080 4.530506 5.402124 0.114805 1.087484 0.75874480E+01 0.74543117E+02 1.835693 1.674800 -1.272712 2.282860 0.994615 3.736584 10.953525 0.449710 1.386313 -0.685244 0.018584 0.036235 -0.020235 0.045473 0.009348 -0.005721 0.002790 -0.016823 -0.010841 -0.014490 0.000105 0.014385 1.917347 1.755386 0.452173 -0.380815 2.126521 -0.425232 1.870135 0.000699 16 H 3.427330 4.862162 7.350582 0.108330 1.094106 0.77268824E+01 0.75606130E+02 1.794521 1.656015 -0.973777 2.424934 0.997874 3.519412 10.010720 0.470325 1.330930 -0.698245 0.000588 0.042355 0.017083 0.045674 0.009634 -0.005711 0.002992 -0.023932 -0.005743 -0.017092 0.000723 0.016369 1.856452 1.473278 -0.112551 -0.117649 2.393128 0.472596 1.702948 0.000798 17 C 5.705027 4.590034 2.025796 0.569161 24.330926 0.25117722E+03 0.52239896E+04 7.789317 5.670828 -0.023436 2.055279 0.999290 22.591146 64.066488 0.613395 0.480114 -1.012128 -0.057310 0.059617 0.025583 0.086563 0.023594 0.067911 0.018329 0.118579 -0.046722 -0.059939 -0.050698 0.110637 9.117660 6.170731 -1.439516 -2.624211 12.340371 -0.482255 8.841879 -0.000091 18 C 6.455632 3.495144 1.270884 0.070792 34.688478 0.40050633E+03 0.92181439E+04 9.451305 6.808325 0.029029 2.032060 0.999440 26.347815 74.771627 0.613154 0.434013 -1.054001 0.011712 -0.061867 -0.001288 0.062979 0.025574 0.049926 -0.000114 0.045337 -0.066105 -0.055616 -0.013482 0.069098 11.388128 8.834167 -2.659073 -5.375900 12.834999 1.172585 12.495219 0.007495 19 C 7.114927 3.703492 0.092344 0.053127 28.512176 0.34703497E+03 0.77744483E+04 8.342925 6.376976 -0.050915 2.005154 0.999234 26.628982 76.729078 0.622189 0.439428 -1.041534 0.025349 -0.038862 -0.026517 0.053441 0.025160 0.064404 0.008776 0.043400 -0.088413 -0.069414 -0.013940 0.083354 9.529288 7.726953 -1.475326 -4.563903 9.689278 0.190720 11.171635 -0.002324 20 C 0.530600 1.502019 0.042709 0.071252 27.391103 0.33902957E+03 0.75475872E+04 8.176845 6.325664 0.044610 2.047394 0.998856 26.075907 74.792020 0.621627 0.442594 -1.040125 -0.000083 0.042436 -0.024841 0.049172 0.001370 0.055065 0.013573 0.039069 -0.022290 -0.052058 -0.014080 0.066138 9.206164 7.159829 -1.040781 -3.914273 9.811683 -0.401030 10.646980 0.001265 21 C 7.048782 1.307490 1.213169 0.080472 27.153983 0.33261062E+03 0.73687383E+04 8.118224 6.270306 0.083948 2.062519 0.998618 25.888095 74.051604 0.623701 0.443274 -1.039818 -0.024292 0.041406 0.028938 0.056053 0.003834 0.040616 0.003644 0.030052 -0.088799 -0.050257 -0.000682 0.050939 9.127462 7.219382 -0.903011 -3.747539 10.231029 -0.584345 9.931975 0.002631 22 C 2.110177 6.039966 9.517204 0.569164 24.330323 0.25116909E+03 0.52237836E+04 7.789239 5.670766 -0.023505 2.055260 0.999290 22.590822 64.065558 0.613393 0.480119 -1.012124 -0.057302 -0.059620 -0.025564 0.086554 -0.023601 -0.067918 0.018314 0.118576 -0.046787 -0.059923 -0.050721 0.110644 9.117578 6.170701 1.439479 2.624240 12.340185 -0.482236 8.841849 -0.000099 23 C 2.860782 7.134856 10.272116 0.070765 34.688858 0.40050699E+03 0.92181836E+04 9.451477 6.808394 0.028906 2.032028 0.999440 26.347799 74.772228 0.613141 0.434021 -1.053993 0.011717 0.061866 0.001269 0.062978 -0.025572 -0.049913 -0.000112 0.045362 -0.066110 -0.055601 -0.013494 0.069095 11.388403 8.834376 2.659111 5.376095 12.835255 1.172570 12.495578 0.007483 24 C 3.520077 6.926508 11.450656 0.053064 28.514473 0.34706476E+03 0.77753215E+04 8.343446 6.377296 -0.050985 2.005106 0.999234 26.630694 76.736285 0.622163 0.439434 -1.041525 0.025367 0.038868 0.026503 0.053447 -0.025150 -0.064399 0.008770 0.043371 -0.088429 -0.069416 -0.013920 0.083336 9.529944 7.727446 1.475473 4.564257 9.689978 0.190751 11.172407 -0.002322 25 C 4.125450 9.127981 11.500291 0.071209 27.392574 0.33904940E+03 0.75481504E+04 8.177110 6.325825 0.044631 2.047374 0.998857 26.077081 74.796356 0.621621 0.442591 -1.040126 -0.000029 -0.042459 0.024809 0.049176 -0.001348 -0.055058 0.013584 0.039024 -0.022289 -0.052068 -0.014047 0.066115 9.206490 7.160061 1.040838 3.914416 9.812046 -0.401061 10.647363 0.001271 26 C 3.453932 9.322510 10.329831 0.080443 27.154480 0.33261588E+03 0.73688948E+04 8.118350 6.270368 0.083851 2.062482 0.998618 25.888450 74.053177 0.623695 0.443276 -1.039815 -0.024252 -0.041418 -0.028978 0.056065 -0.003840 -0.040602 0.003623 0.030067 -0.088796 -0.050242 -0.000691 0.050933 9.127631 7.219505 0.903000 3.747629 10.231212 -0.584437 9.932176 0.002614 27 C 5.705027 9.905034 3.745704 0.569173 24.330419 0.25117064E+03 0.52238048E+04 7.789158 5.670718 -0.023381 2.055299 0.999290 22.590672 64.064307 0.613408 0.480108 -1.012133 -0.057301 0.059629 -0.025570 0.086561 0.023601 -0.067915 -0.018323 0.118585 -0.046694 -0.059934 -0.050707 0.110642 9.117475 6.170610 -1.439490 2.624159 12.340143 0.482247 8.841672 -0.000089 28 C 6.455632 8.810144 4.500616 0.070789 34.688170 0.40050229E+03 0.92180078E+04 9.451165 6.808226 0.029111 2.032085 0.999440 26.347711 74.770630 0.613168 0.434005 -1.054008 0.011703 -0.061873 0.001285 0.062984 0.025563 -0.049928 0.000110 0.045310 -0.066103 -0.055614 -0.013472 0.069086 11.387963 8.833995 -2.659047 5.375750 12.834954 -1.172532 12.494940 0.007490 29 C 7.114927 9.018492 5.679156 0.053104 28.512542 0.34703944E+03 0.77745899E+04 8.343049 6.377051 -0.051048 2.005110 0.999233 26.629285 76.730690 0.622179 0.439432 -1.041529 0.025324 -0.038866 0.026548 0.053448 0.025158 -0.064403 -0.008771 0.043408 -0.088344 -0.069399 -0.013951 0.083350 9.529437 7.727012 -1.475370 4.563925 9.689559 -0.190697 11.171740 -0.002330 30 C 0.530600 6.817019 5.728791 0.071212 27.393921 0.33906676E+03 0.75486419E+04 8.177359 6.325967 0.044605 2.047351 0.998857 26.078007 74.799806 0.621617 0.442588 -1.040126 -0.000072 0.042449 0.024854 0.049190 0.001351 -0.055048 -0.013587 0.039083 -0.022210 -0.052041 -0.014085 0.066126 9.206811 7.160329 -1.040839 3.914665 9.812258 0.401108 10.647845 0.001258 31 C 7.048782 6.622490 4.558331 0.080417 27.157736 0.33266235E+03 0.73702013E+04 8.118952 6.270773 0.083876 2.062444 0.998619 25.890872 74.062132 0.623678 0.443272 -1.039815 -0.024291 0.041427 -0.028951 0.056075 0.003833 -0.040600 -0.003618 0.030013 -0.088805 -0.050248 -0.000661 0.050910 9.128344 7.220085 -0.903066 3.748019 10.231935 0.584462 9.933011 0.002619 32 C 2.110177 0.724966 7.797296 0.569135 24.330526 0.25117256E+03 0.52238509E+04 7.789168 5.670732 -0.023344 2.055315 0.999290 22.590706 64.064288 0.613409 0.480106 -1.012135 -0.057293 -0.059628 0.025606 0.086566 -0.023581 0.067896 -0.018353 0.118598 -0.046765 -0.059967 -0.050666 0.110633 9.117484 6.170620 1.439507 -2.624161 12.340158 0.482209 8.841675 -0.000107 33 C 2.860782 1.819856 7.042384 0.070824 34.687696 0.40049579E+03 0.92178356E+04 9.451165 6.808232 0.029018 2.032060 0.999440 26.347393 74.770024 0.613159 0.434012 -1.054002 0.011740 0.061856 -0.001279 0.062973 -0.025593 0.049944 0.000115 0.045349 -0.066110 -0.055637 -0.013487 0.069124 11.387962 8.834025 2.659057 -5.375792 12.834874 -1.172593 12.494988 0.007482 34 C 3.520077 1.611508 5.863844 0.053114 28.512667 0.34704132E+03 0.77746519E+04 8.343110 6.377100 -0.051063 2.005105 0.999233 26.629417 76.731462 0.622171 0.439437 -1.041525 0.025356 0.038852 -0.026503 0.053431 -0.025167 0.064417 -0.008792 0.043397 -0.088400 -0.069421 -0.013949 0.083371 9.529503 7.727098 1.475408 -4.563975 9.689601 -0.190765 11.171810 -0.002310 35 C 4.125450 3.812981 5.814209 0.071217 27.394262 0.33907493E+03 0.75488725E+04 8.177438 6.326064 0.044591 2.047343 0.998856 26.078281 74.800934 0.621608 0.442591 -1.040124 -0.000069 -0.042447 -0.024830 0.049176 -0.001344 0.055042 -0.013575 0.039018 -0.022265 -0.052049 -0.014048 0.066097 9.206868 7.160373 1.040855 -3.914644 9.812375 0.401080 10.647855 0.001277 36 C 3.453932 4.007510 6.984669 0.080474 27.155566 0.33263290E+03 0.73693674E+04 8.118533 6.270511 0.083869 2.062474 0.998618 25.889215 74.055882 0.623691 0.443274 -1.039816 -0.024279 -0.041419 0.028954 0.056065 -0.003830 0.040604 -0.003628 0.030028 -0.088791 -0.050247 -0.000670 0.050917 9.127833 7.219694 0.902999 -3.747777 10.231330 0.584411 9.932476 0.002617 37 N 6.429030 2.299269 1.851497 -0.193807 37.765708 0.51254896E+03 0.12387365E+05 9.515519 7.400628 -0.019318 2.010184 0.999584 28.113883 78.400164 0.632455 0.400713 -1.089131 0.046045 0.006744 -0.126270 0.134573 -0.006147 0.043146 0.016735 -0.010978 -0.205421 -0.087360 0.042214 0.045146 10.877028 8.521760 -2.190185 -4.080620 13.529519 0.251185 10.579804 0.030390 38 N 0.583085 2.710650 11.028182 -0.141665 36.412558 0.47845076E+03 0.11350566E+05 9.337301 7.171485 0.012478 2.047973 0.998973 26.765124 73.622483 0.640492 0.403099 -1.088991 -0.082473 -0.021880 0.106534 0.136492 -0.011873 0.049222 0.023449 -0.064208 -0.143125 -0.085807 0.024760 0.061047 10.848811 8.304269 -1.503444 -4.608944 12.053106 -0.234578 12.189057 0.034407 39 N 2.834180 8.330731 9.691503 -0.193762 37.762853 0.51250014E+03 0.12385906E+05 9.515144 7.400340 -0.019388 2.010189 0.999584 28.112362 78.395368 0.632458 0.400720 -1.089125 0.046051 -0.006750 0.126255 0.134561 0.006151 -0.043152 0.016730 -0.010943 -0.205504 -0.087383 0.042210 0.045174 10.876605 8.521451 2.190076 4.080433 13.528987 0.251114 10.579376 0.030363 40 N 4.177935 7.919350 0.514818 -0.141715 36.414768 0.47848002E+03 0.11351477E+05 9.337771 7.171764 0.012393 2.047936 0.998973 26.766123 73.626848 0.640469 0.403106 -1.088982 -0.082454 0.021876 -0.106562 0.136501 0.011881 -0.049215 0.023442 -0.064195 -0.143056 -0.085787 0.024758 0.061029 10.849430 8.304713 1.503601 4.609266 12.053758 -0.234552 12.189818 0.034421 41 N 6.429030 7.614269 3.920003 -0.193821 37.767036 0.51256539E+03 0.12387871E+05 9.515724 7.400727 -0.019324 2.010170 0.999584 28.114552 78.402585 0.632453 0.400711 -1.089132 0.046054 0.006749 0.126290 0.134595 -0.006149 -0.043140 -0.016735 -0.010971 -0.205413 -0.087355 0.042210 0.045145 10.877315 8.522009 -2.190292 4.080803 13.529826 -0.251248 10.580109 0.030374 42 N 0.583085 8.025650 6.286318 -0.141655 36.412383 0.47844407E+03 0.11350411E+05 9.337403 7.171523 0.012329 2.047931 0.998973 26.764987 73.623040 0.640476 0.403109 -1.088980 -0.082499 -0.021884 -0.106505 0.136486 -0.011883 -0.049243 -0.023443 -0.064213 -0.143102 -0.085823 0.024778 0.061045 10.848958 8.304312 -1.503458 4.608980 12.053321 0.234668 12.189242 0.034377 43 N 2.834180 3.015731 7.622997 -0.193782 37.765020 0.51253696E+03 0.12386995E+05 9.515383 7.400524 -0.019302 2.010194 0.999584 28.113570 78.398897 0.632462 0.400711 -1.089133 0.046062 -0.006744 -0.126260 0.134569 0.006141 0.043147 -0.016737 -0.010980 -0.205432 -0.087364 0.042216 0.045149 10.876875 8.521645 2.190130 -4.080587 13.529269 -0.251174 10.579710 0.030378 44 N 4.177935 2.604350 5.256682 -0.141697 36.415601 0.47849492E+03 0.11351928E+05 9.337913 7.171882 0.012318 2.047900 0.998973 26.766590 73.628643 0.640462 0.403107 -1.088981 -0.082475 0.021880 0.106532 0.136492 0.011874 0.049213 -0.023445 -0.064229 -0.143071 -0.085792 0.024743 0.061048 10.849578 8.304819 1.503547 -4.609349 12.053911 0.234613 12.190003 0.034417 45 Cl 3.371969 1.756076 2.198364 -0.540168 136.354813 0.45798743E+04 0.18060589E+06 17.803389 18.343813 1.673286 2.134232 0.999169 76.968126 226.928885 0.563730 0.275522 -1.267343 -0.067428 -0.036626 -0.036133 0.084815 0.044831 0.140132 0.036966 0.097869 -0.143399 -0.140415 -0.040851 0.181267 17.356822 21.831543 0.486731 3.758596 14.167109 0.446620 16.071815 0.112644 46 Cl 6.966819 8.873924 9.344636 -0.540649 136.390999 0.45815004E+04 0.18068642E+06 17.806757 18.347233 1.672750 2.134028 0.999169 76.977262 226.967645 0.563668 0.275527 -1.267334 -0.067419 0.036523 0.036011 0.084711 -0.044767 -0.140092 0.036932 0.097870 -0.143655 -0.140428 -0.040773 0.181201 17.360145 21.836171 -0.486867 -3.759671 14.169483 0.446701 16.074781 0.112447 47 Cl 3.371969 7.071076 3.573136 -0.540191 136.362418 0.45802055E+04 0.18062203E+06 17.803874 18.344303 1.673385 2.134245 0.999169 76.971190 226.939079 0.563731 0.275517 -1.267350 -0.067382 -0.036498 0.036054 0.084690 0.044750 -0.140077 -0.036905 0.097823 -0.143326 -0.140358 -0.040794 0.181152 17.357317 21.832366 0.486681 -3.758782 14.167307 -0.446592 16.072277 0.112511 48 Cl 6.966819 3.558924 7.969864 -0.540120 136.351484 0.45797146E+04 0.18059774E+06 17.802852 18.343266 1.673500 2.134290 0.999169 76.968648 226.928103 0.563749 0.275516 -1.267353 -0.067394 0.036598 -0.035999 0.084719 -0.044796 0.140094 -0.036923 0.097741 -0.143648 -0.140444 -0.040732 0.181176 17.356301 21.830957 -0.486635 3.758476 14.166667 -0.446540 16.071280 0.112534 49 O 5.144949 4.259441 3.079672 -0.493891 41.020885 0.59909758E+03 0.14881496E+05 9.689439 7.782641 -0.059852 2.032975 0.996328 27.929978 76.027796 0.650383 0.379130 -1.117189 -0.033209 0.010256 -0.026315 0.043595 0.036082 0.009706 -0.037534 0.026225 0.059236 -0.064326 0.019280 0.045045 10.984723 8.087690 1.458345 -4.285066 11.073135 -3.093040 13.793344 0.042208 50 O 5.769015 5.732759 1.519059 -0.516462 39.750705 0.54174229E+03 0.13063156E+05 9.299038 7.251325 0.368292 2.175784 0.997918 27.260250 72.037441 0.697875 0.363976 -1.133764 -0.035183 -0.014055 0.033742 0.050734 0.010379 0.034995 -0.013491 -0.026575 -0.082778 -0.054779 0.024011 0.030768 10.646529 6.348123 -2.014082 -0.007481 18.109218 -1.462753 7.482245 0.044408 51 O 1.550099 6.370559 8.463328 -0.493929 41.018619 0.59905604E+03 0.14880165E+05 9.688974 7.782278 -0.059618 2.033057 0.996329 27.929202 76.024242 0.650412 0.379121 -1.117199 -0.033228 -0.010187 0.026316 0.043594 -0.036097 -0.009717 -0.037545 0.026303 0.059215 -0.064361 0.019318 0.045044 10.984189 8.087344 -1.458307 4.284898 11.072459 -3.092897 13.792764 0.042163 52 O 2.174165 4.897241 10.023941 -0.516595 39.756062 0.54182854E+03 0.13065763E+05 9.299824 7.251867 0.368316 2.175745 0.997919 27.262430 72.044778 0.697853 0.363973 -1.133766 -0.035180 0.014099 -0.033777 0.050767 -0.010360 -0.034981 -0.013464 -0.026585 -0.082844 -0.054766 0.023995 0.030770 10.647490 6.348618 2.014363 0.007537 18.111050 -1.462702 7.482803 0.044400 53 O 5.144949 9.574441 2.691828 -0.493872 41.017171 0.59903307E+03 0.14879450E+05 9.688777 7.782159 -0.059705 2.033043 0.996328 27.928663 76.022366 0.650413 0.379123 -1.117197 -0.033209 0.010243 0.026287 0.043575 0.036084 -0.009722 0.037536 0.026270 0.059252 -0.064344 0.019308 0.045036 10.983928 8.087150 1.458217 4.284739 11.072249 3.092804 13.792384 0.042204 54 O 5.769015 0.417759 4.252441 -0.516515 39.752930 0.54177625E+03 0.13064183E+05 9.299379 7.251549 0.368221 2.175742 0.997919 27.261117 72.040362 0.697864 0.363976 -1.133764 -0.035172 -0.014088 -0.033753 0.050743 0.010364 -0.034985 0.013467 -0.026576 -0.082768 -0.054757 0.024001 0.030757 10.646969 6.348335 -2.014245 0.007512 18.110145 1.462702 7.482427 0.044423 55 O 1.550099 1.055559 8.851172 -0.493877 41.017231 0.59903523E+03 0.14879521E+05 9.688809 7.782194 -0.059768 2.033025 0.996328 27.928623 76.022380 0.650409 0.379126 -1.117195 -0.033216 -0.010309 -0.026306 0.043607 -0.036072 0.009705 0.037532 0.026219 0.059164 -0.064309 0.019276 0.045033 10.983956 8.087166 -1.458187 -4.284704 11.072378 3.092767 13.792322 0.042190 56 O 2.174165 10.212241 7.290559 -0.516509 39.750895 0.54174497E+03 0.13063229E+05 9.299029 7.251313 0.368327 2.175784 0.997919 27.260410 72.037739 0.697880 0.363973 -1.133767 -0.035178 0.014028 0.033815 0.050771 -0.010380 0.035002 0.013490 -0.026538 -0.082872 -0.054795 0.024029 0.030767 10.646534 6.348131 2.014143 -0.007512 18.109299 1.462620 7.482171 0.044373 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.995631 The total net atomic charge of the unit cell is 0.000003 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= 1439 The rms potential error without charges in kcal/mol is= 3.00303 The rms potential error with partial charges in kcal/mol is= 0.81053 The RRMSE value at monopole order= 0.26990 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79221 The RRMSE value at monopole order with cloud penetration is= 0.26380 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23788 The RRMSE value at dipole order= 0.07921 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22058 The RRMSE value at dipole order with cloud penetration= 0.07345 ****************************************************** 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.