324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.101000 0.000000 0.000000 }, { -7.550476 17.056297 0.000000 }, { 0.000000 -5.830663 29.672257 }] Zn -1.519596 9.999289 13.293171 0.462573 Zn 1.854255 -0.921912 17.787925 0.466575 Zn 9.724298 4.487276 8.365203 0.437972 Zn 1.519631 7.083957 28.129300 0.462783 Zn 13.246752 1.993420 2.951796 0.466468 Zn 5.376720 1.571945 23.201331 0.437822 Zn 6.030893 4.141677 1.542957 0.462783 Zn -5.696228 9.232214 26.720461 0.466468 Zn 2.173804 9.653689 6.470926 0.437822 Zn 9.070120 1.226345 16.379086 0.462573 Zn 5.696269 12.147546 11.884332 0.466574 Zn -2.173774 6.738358 21.307054 0.437972 H 14.811061 -3.003925 17.022974 0.090433 H 12.861522 -3.086431 15.758936 0.139757 H -1.144651 0.440021 14.061683 0.140647 H 0.736934 0.440717 15.429574 0.088782 H 0.548190 14.210152 11.619656 0.137164 H 11.716872 2.210667 12.394102 0.136338 H 11.233643 3.997324 10.940161 0.091827 H 9.149699 -0.046868 10.272535 0.127547 H -2.153395 4.342302 4.809873 0.087672 H -1.048000 5.411894 6.518995 0.126011 H 2.218343 3.195025 5.613991 0.123920 H 0.995160 2.203717 3.940476 0.086228 H -0.924168 7.280525 9.109383 0.120525 H -2.017479 8.614735 10.652340 0.085259 H 1.286622 9.102584 12.735333 0.091959 H 2.472048 7.794236 11.251720 0.126243 H 5.366907 6.508983 9.928337 0.135983 H 7.653198 6.106864 9.960977 0.099374 H 7.281709 3.492239 7.035292 0.085843 H 4.996928 3.743768 6.987817 0.135103 H 0.501373 11.289394 15.251540 0.097437 H 2.041678 13.055696 15.168458 0.126630 H -0.874327 12.354661 11.687902 0.089932 H 8.837110 1.735795 8.821562 0.090418 H 0.289940 -0.088594 2.186845 0.089866 H 2.239478 -0.171100 0.922807 0.139900 H 1.144660 -2.475310 28.897811 0.140470 H -0.736924 3.356049 0.593445 0.088984 H -0.548143 11.294820 26.455784 0.136685 H 3.384141 -0.704664 27.230230 0.135250 H 3.867375 1.081992 25.776290 0.093393 H 5.951307 -2.962199 25.108664 0.128435 H 2.153410 1.426970 19.646001 0.085820 H 1.048019 2.496563 21.355123 0.126011 H 12.882669 0.279694 20.450120 0.123930 H -0.995152 -0.711614 18.776604 0.085900 H 0.924194 4.365194 23.945511 0.119780 H 2.017509 5.699404 25.488469 0.085467 H -1.286589 6.187252 27.571461 0.092913 H -2.472020 4.878905 26.087848 0.127561 H 9.734117 3.593652 24.764466 0.137073 H 7.447825 3.191532 24.797105 0.099573 H 7.819305 0.576908 21.871421 0.083896 H 10.104086 0.828436 21.823945 0.135014 H -0.501333 14.204725 0.415412 0.097895 H -2.041633 15.971027 0.332329 0.128700 H 0.874369 9.439329 26.524031 0.089791 H 6.263900 -1.179537 23.657691 0.090254 H 7.260584 11.314228 27.485412 0.089866 H 12.861522 -5.659563 28.749450 0.139900 H 6.405864 13.700944 0.774446 0.140470 H 8.287448 7.869585 29.078812 0.088983 H 8.098667 -0.069186 3.216473 0.136685 H 4.166383 11.930298 2.442027 0.135250 H 3.683149 10.143642 3.895967 0.093393 H 1.599217 14.187833 4.563593 0.128435 H 5.397114 9.798664 10.026256 0.085820 H 6.502505 8.729071 8.317134 0.126011 H -5.332145 10.945940 9.222137 0.123930 H 8.545676 11.937248 10.895653 0.085900 H 6.626330 6.860440 5.726746 0.119781 H 5.533015 5.526230 4.183788 0.085467 H 8.837113 5.038382 2.100796 0.092913 H 10.022544 6.346729 3.584409 0.127561 H -2.183593 7.631982 4.907791 0.137073 H 0.102699 8.034102 4.875152 0.099573 H -0.268781 10.648726 7.800836 0.083896 H -2.553562 10.397198 7.848312 0.135013 H 8.051857 -2.979091 29.256845 0.097896 H 9.592157 -4.745393 29.339928 0.128700 H 6.676155 1.786305 3.148226 0.089791 H 1.286624 12.405171 6.014566 0.090254 H -7.260537 14.229559 12.649283 0.090433 H 2.239478 -2.744232 13.913321 0.139757 H 8.695175 10.785613 15.610574 0.140647 H 6.813590 10.784917 14.242683 0.088783 H 7.002334 -2.984518 18.052601 0.137164 H -4.166348 9.014967 17.278155 0.136338 H -3.683119 7.228310 18.732096 0.091827 H -1.599175 11.272502 19.399722 0.127547 H 9.703919 6.883332 24.862384 0.087672 H 8.598524 5.813740 23.153262 0.126011 H 5.332181 8.030609 24.058266 0.123920 H 6.555364 9.021917 25.731781 0.086228 H 8.474692 3.945109 20.562874 0.120525 H 9.568003 2.610899 19.019917 0.085259 H 6.263902 2.123050 16.936924 0.091959 H 5.078476 3.431398 18.420537 0.126243 H 2.183617 4.716651 19.743920 0.135983 H -0.102674 5.118770 19.711280 0.099374 H 0.268815 7.733395 22.636965 0.085843 H 2.553596 7.481866 22.684440 0.135103 H 7.049151 -0.063760 14.420717 0.097436 H 5.508846 -1.830062 14.503799 0.126630 H 8.424851 -1.129027 17.984355 0.089932 H -1.286586 9.489839 20.850695 0.090418 C 14.608709 -2.284685 16.435463 0.071600 C 13.456502 -2.349251 15.687722 -0.148274 C 13.192236 -1.280085 14.812391 0.067542 C -1.005723 -0.259508 14.687767 -0.140931 C 0.117792 -0.275996 15.500787 0.093748 C 11.932812 -1.245375 13.993436 0.367718 C 9.996863 -2.181414 13.340647 0.384165 C 10.683961 -0.234797 12.426741 0.386493 C 1.446699 13.788501 13.435598 0.062362 C 0.563290 13.611854 12.355528 -0.140012 C 10.452917 0.862008 11.480196 0.067534 C 11.103771 2.095342 11.679000 -0.130629 C 10.825914 3.152029 10.797734 0.091430 C 9.613301 0.768222 10.429798 -0.138934 C -1.257906 4.089493 5.002743 0.090836 C -0.607052 4.740654 6.011599 -0.148359 C 0.735427 4.397055 6.284584 0.061945 C 1.310773 3.441829 5.486400 -0.141027 C 0.566293 2.845161 4.495347 0.102216 C 1.495008 5.034805 7.361687 0.375537 C 1.603738 6.478383 9.094547 0.380964 C 3.461159 5.381520 8.426921 0.370393 C 0.884932 7.373258 10.026256 0.057416 C -0.451506 7.639625 9.851189 -0.150448 C -1.091787 8.440734 10.773997 0.091830 C 0.836611 8.727594 11.987592 0.091747 C 1.543336 7.946691 11.118195 -0.134919 C 4.918405 5.140138 8.492200 0.068512 C 5.741411 5.863720 9.340827 -0.141869 C 7.106541 5.651143 9.328958 0.091047 C 6.881534 4.115870 7.628737 0.083220 C 5.519424 4.244506 7.599065 -0.142503 C 0.522515 11.867311 14.497865 0.098655 C 1.427067 12.936959 14.453356 -0.144199 C -0.286898 12.514829 12.417840 0.076466 C 9.413969 1.837884 9.569303 0.083780 C 0.492294 0.630646 1.599335 0.070425 C 1.644500 0.566081 0.851594 -0.146915 C 1.908769 1.635247 -0.023738 0.066828 C 1.005730 -3.174840 29.523896 -0.141564 C -0.117784 2.639336 0.664659 0.095531 C 3.168192 -4.160707 28.829565 0.371500 C 5.104139 -5.096745 28.176775 0.382061 C 4.417046 -3.150128 27.262870 0.386053 C -1.446653 10.873170 28.271726 0.063968 C -0.563245 10.696522 27.191656 -0.138588 C 4.648092 -2.053324 26.316325 0.066445 C 3.997241 -0.819990 26.515129 -0.128061 C 4.275101 0.236697 25.633863 0.087429 C 5.487707 -2.147109 25.265927 -0.141812 C 1.257920 1.174161 19.838871 0.091013 C 0.607069 1.825322 20.847728 -0.147860 C -0.735411 1.481723 21.120713 0.060080 C -1.310760 0.526498 20.322529 -0.141682 C -0.566282 -0.070170 19.331475 0.103305 C -1.494990 2.119474 22.197815 0.381946 C -1.603715 3.563052 23.930675 0.380286 C 11.639861 2.466188 23.263049 0.370300 C -0.884905 4.457927 24.862384 0.057193 C 0.451533 4.724294 24.687318 -0.149724 C 1.091817 5.525403 25.610125 0.091614 C -0.836580 5.812262 26.823720 0.090276 C -1.543308 5.031359 25.954323 -0.136995 C 10.182614 2.224807 23.328328 0.068039 C 9.359611 2.948388 24.176955 -0.144568 C 7.994480 2.735811 24.165086 0.092805 C 8.219482 1.200538 22.464866 0.087755 C 9.581593 1.329174 22.435194 -0.142965 C -0.522474 8.951980 29.333993 0.099051 C -1.427022 10.021627 29.289485 -0.147191 C 0.286940 9.599497 27.253968 0.077055 C 5.687042 -1.077448 24.405431 0.084562 C 7.058230 10.594988 28.072922 0.070425 C 5.906024 10.659553 28.820663 -0.146915 C 5.641755 15.421050 0.023738 0.066828 C 6.544794 14.400474 0.148361 -0.141564 C 7.668308 8.586298 29.007598 0.095531 C 4.382332 15.386341 0.842692 0.371500 C 2.446385 16.322379 1.495482 0.382061 C 3.133478 14.375762 2.409387 0.386053 C 8.997177 0.352464 1.400531 0.063968 C 8.113769 0.529112 2.480601 -0.138588 C 2.902432 13.278958 3.355932 0.066445 C 3.553283 12.045624 3.157128 -0.128061 C 3.275423 10.988937 4.038394 0.087430 C 2.062817 13.372743 4.406330 -0.141812 C 6.292604 10.051473 9.833386 0.091013 C 6.943455 9.400312 8.824529 -0.147860 C 8.285935 9.743911 8.551544 0.060080 C 8.861284 10.699136 9.349728 -0.141681 C 8.116806 11.295804 10.340782 0.103305 C 9.045514 9.106160 7.474442 0.381947 C 9.154239 7.662582 5.741582 0.380286 C -4.089337 8.759446 6.409208 0.370300 C 8.435429 6.767707 4.809873 0.057193 C 7.098991 6.501340 4.984939 -0.149724 C 6.458707 5.700231 4.062132 0.091614 C 8.387104 5.413372 2.848537 0.090276 C 9.093832 6.194275 3.717934 -0.136995 C -2.632090 9.000827 6.343929 0.068039 C -1.809087 8.277246 5.495302 -0.144568 C -0.443956 8.489823 5.507171 0.092805 C -0.668958 10.025096 7.207391 0.087756 C -2.031069 9.896460 7.237063 -0.142965 C 8.072998 2.273654 0.338264 0.099051 C 8.977546 1.204007 0.382772 -0.147191 C 7.263584 1.626137 2.418289 0.077055 C 1.863482 12.303082 5.266826 0.084562 C -7.058185 13.510319 13.236794 0.071600 C -5.905978 13.574885 13.984535 -0.148274 C -5.641712 12.505719 14.859866 0.067541 C 8.556247 11.485142 14.984490 -0.140931 C 7.432732 11.501630 14.171470 0.093748 C -4.382288 12.471009 15.678821 0.367718 C -2.446339 13.407048 16.331610 0.384165 C -3.133437 11.460431 17.245516 0.386493 C 6.103825 -2.562867 16.236659 0.062362 C 6.987234 -2.386220 17.316729 -0.140013 C -2.902393 10.363626 18.192061 0.067534 C -3.553247 9.130292 17.993257 -0.130629 C -3.275390 8.073605 18.874523 0.091430 C -2.062777 10.457412 19.242459 -0.138934 C 8.808430 7.136141 24.669514 0.090836 C 8.157576 6.484980 23.660658 -0.148359 C 6.815097 6.828579 23.387673 0.061945 C 6.239751 7.783805 24.185857 -0.141027 C 6.984231 8.380473 25.176910 0.102216 C 6.055516 6.190829 22.310570 0.375536 C 5.946786 4.747251 20.577710 0.380963 C 4.089365 5.844114 21.245336 0.370393 C 6.665592 3.852376 19.646001 0.057416 C 8.002030 3.586009 19.821068 -0.150448 C 8.642311 2.784900 18.898260 0.091829 C 6.713913 2.498040 17.684665 0.091747 C 6.007188 3.278943 18.554062 -0.134919 C 2.632119 6.085496 21.180057 0.068512 C 1.809113 5.361914 20.331430 -0.141869 C 0.443983 5.574491 20.343299 0.091047 C 0.668990 7.109764 22.043520 0.083220 C 2.031100 6.981128 22.073192 -0.142503 C 7.028009 -0.641677 15.174392 0.098655 C 6.123457 -1.711325 15.218901 -0.144199 C 7.837422 -1.289195 17.254417 0.076466 C -1.863445 9.387750 20.102954 0.083779 I 2.292635 -3.088951 19.026741 -0.445980 I 3.566560 0.615249 16.709635 -0.441794 I 10.217192 3.425081 6.085483 -0.451925 I 10.944612 6.514563 9.264569 -0.431675 I -3.715885 10.745333 12.270665 -0.457507 I -1.208215 8.617636 15.368152 -0.456487 I 12.808367 -0.173620 4.190613 -0.446000 I 11.534451 3.530580 1.873506 -0.440987 I 4.883821 0.509750 20.921612 -0.452001 I 4.156411 3.599232 24.100697 -0.431754 I 3.715922 7.830001 27.106794 -0.457080 I 1.208247 11.532968 0.532024 -0.456644 I -5.257843 11.399254 25.481644 -0.446000 I -3.983927 7.695054 27.798751 -0.440987 I 2.666703 10.715884 8.750645 -0.452001 I 3.394113 7.626402 5.571560 -0.431754 I 3.834602 3.395633 2.565463 -0.457080 I 6.342277 -0.307334 29.140233 -0.456643 I 5.257889 14.314585 10.645516 -0.445980 I 3.983964 10.610385 12.962622 -0.441793 I -2.666668 7.800553 23.586774 -0.451924 I -3.394088 4.711071 20.407688 -0.431674 I 11.266409 0.480301 17.401592 -0.457508 I 8.758739 2.607998 14.304105 -0.456488 N 0.368467 -1.242241 16.373151 -0.178191 N 11.058463 -2.243909 14.144765 -0.391864 N 9.774879 -1.217997 12.465315 -0.403188 N 11.772743 -0.212829 13.165580 -0.382446 N -0.703701 3.108378 4.266871 -0.167832 N 2.790674 4.716365 7.489278 -0.387778 N 2.920545 6.259774 9.269613 -0.388020 N 0.871338 5.935129 8.109428 -0.383140 N -0.480196 8.981978 11.821427 -0.168971 N 7.686418 4.806096 8.438790 -0.166801 N 10.008950 2.992176 9.771074 -0.164937 N -0.312571 11.673929 13.468237 -0.175097 N -0.368462 1.673091 1.537023 -0.178781 N 4.042538 -5.159241 28.980893 -0.393403 N 5.326124 -4.133328 27.301444 -0.402334 N 3.328264 -3.128160 28.001709 -0.383414 N 0.703712 0.193046 19.102999 -0.166521 N 12.310344 1.801034 22.325406 -0.390729 N -2.920522 3.344443 24.105742 -0.386877 N -0.871317 3.019798 22.945556 -0.384178 N 0.480228 6.066646 26.657556 -0.167980 N 7.414600 1.890765 23.274918 -0.168932 N 5.092064 0.076845 24.607203 -0.161960 N 0.312611 8.758598 28.304366 -0.177226 N 7.918986 9.552543 28.135234 -0.178781 N 3.507986 16.384875 0.691364 -0.393403 N 2.224400 15.358962 2.370813 -0.402334 N 4.222260 14.353794 1.670548 -0.383414 N 6.846812 11.032588 10.569258 -0.166521 N -4.759820 9.424600 7.346851 -0.390729 N 10.471046 7.881191 5.566515 -0.386877 N 8.421841 8.205836 6.726701 -0.384178 N 7.070296 5.158988 3.014701 -0.167980 N 0.135924 9.334869 6.397339 -0.168932 N 2.458460 11.148789 5.065054 -0.161960 N 7.237913 2.467036 1.367891 -0.177226 N 7.182057 12.467875 13.299106 -0.178191 N -3.507939 13.469543 15.527492 -0.391864 N -2.224355 12.443631 17.206942 -0.403188 N -4.222219 11.438463 16.506677 -0.382446 N 8.254225 8.117256 25.405386 -0.167832 N 4.759850 6.509269 22.182979 -0.387778 N 4.629979 4.965860 20.402644 -0.388020 N 6.679186 5.290505 21.562829 -0.383139 N 8.030720 2.243656 17.850830 -0.168971 N -0.135894 6.419538 21.233467 -0.166801 N -2.458426 8.233458 19.901183 -0.164937 N 7.863095 -0.448295 16.204020 -0.175097 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 Zn -1.519596 9.999289 13.293171 0.462573 133.126331 0.32324354E+04 0.11856851E+06 21.303310 18.540478 0.337965 1.861625 0.998584 59.558670 177.698595 0.418720 0.398789 -1.138559 -0.020702 -0.008634 0.001865 0.022507 0.005790 0.010011 0.012773 0.010407 -0.017721 -0.017649 -0.001969 0.019619 24.765855 23.767288 0.414649 -4.585649 25.711009 5.575910 24.819268 0.000000 2 Zn 1.854255 -0.921912 17.787925 0.466575 132.525682 0.32524851E+04 0.11941872E+06 21.324890 18.698610 0.337503 1.861143 0.998574 59.451791 177.126604 0.413823 0.403120 -1.136152 0.027742 0.003799 0.011080 0.030113 0.023219 0.020422 0.019266 0.012054 0.035805 -0.030246 -0.012885 0.043131 24.757274 27.101064 -3.187352 1.033499 21.687109 6.409492 25.483650 0.000001 3 Zn 9.724298 4.487276 8.365203 0.437972 136.885479 0.33431341E+04 0.12359442E+06 21.651837 18.821097 0.330786 1.852748 0.998597 60.343055 180.406021 0.416959 0.397345 -1.140249 0.004322 0.006592 -0.004872 0.009267 0.006171 0.009613 0.014110 -0.005911 -0.028035 -0.018930 -0.002156 0.021086 25.645817 26.063997 -2.997824 1.358442 26.769486 -7.267444 24.103967 -0.000001 4 Zn 1.519631 7.083957 28.129300 0.462783 132.969810 0.32276042E+04 0.11833969E+06 21.282073 18.522950 0.339976 1.862507 0.998574 59.521473 177.512909 0.419068 0.398631 -1.138742 0.019702 -0.008878 0.001865 0.021690 -0.005677 -0.010104 0.012926 0.007858 -0.018977 -0.017665 -0.001788 0.019453 24.740394 23.742886 -0.419779 4.580288 25.689462 5.567735 24.788833 0.000001 5 Zn 13.246752 1.993420 2.951796 0.466468 132.473951 0.32503630E+04 0.11931443E+06 21.313582 18.687528 0.341065 1.862190 0.998605 59.434576 177.022298 0.414135 0.402905 -1.136369 -0.026178 0.003653 0.011700 0.028906 -0.022043 -0.020414 0.020078 0.013221 0.037425 -0.029863 -0.013306 0.043169 24.746407 27.085998 3.189503 -1.026452 21.679257 6.412183 25.473965 0.000001 6 Zn 5.376720 1.571945 23.201331 0.437822 136.876953 0.33425989E+04 0.12357086E+06 21.651492 18.819762 0.327384 1.851934 0.998622 60.339317 180.397726 0.416964 0.397352 -1.140233 -0.005949 0.006340 -0.005312 0.010188 -0.005301 -0.009751 0.014558 -0.007013 -0.025942 -0.019048 -0.001938 0.020986 25.646897 26.075802 3.001915 -1.359886 26.764540 -7.266356 24.100349 -0.000000 7 Zn 6.030893 4.141677 1.542957 0.462783 132.969804 0.32276042E+04 0.11833969E+06 21.282073 18.522950 0.339976 1.862507 0.998574 59.521472 177.512904 0.419068 0.398631 -1.138742 -0.019702 0.008878 -0.001865 0.021690 -0.005677 -0.010104 0.012926 0.007858 -0.018977 -0.017665 -0.001788 0.019453 24.740394 23.742882 -0.419780 4.580288 25.689464 5.567737 24.788837 0.000000 8 Zn -5.696228 9.232214 26.720461 0.466468 132.473946 0.32503629E+04 0.11931443E+06 21.313580 18.687527 0.341065 1.862190 0.998605 59.434578 177.022302 0.414135 0.402905 -1.136369 0.026178 -0.003653 -0.011700 0.028906 -0.022043 -0.020414 0.020078 0.013220 0.037425 -0.029863 -0.013306 0.043169 24.746405 27.085997 3.189504 -1.026451 21.679255 6.412183 25.473962 0.000001 9 Zn 2.173804 9.653689 6.470926 0.437822 136.876948 0.33425987E+04 0.12357086E+06 21.651491 18.819762 0.327384 1.851934 0.998622 60.339316 180.397721 0.416964 0.397352 -1.140233 0.005949 -0.006340 0.005312 0.010188 -0.005301 -0.009751 0.014558 -0.007013 -0.025942 -0.019048 -0.001939 0.020987 25.646896 26.075801 3.001914 -1.359886 26.764539 -7.266355 24.100348 -0.000001 10 Zn 9.070120 1.226345 16.379086 0.462573 133.126326 0.32324351E+04 0.11856850E+06 21.303309 18.540478 0.337965 1.861625 0.998584 59.558668 177.698587 0.418720 0.398789 -1.138559 0.020702 0.008634 -0.001865 0.022508 0.005790 0.010011 0.012773 0.010407 -0.017722 -0.017649 -0.001969 0.019619 24.765855 23.767289 0.414648 -4.585648 25.711008 5.575911 24.819268 0.000000 11 Zn 5.696269 12.147546 11.884332 0.466574 132.525687 0.32524853E+04 0.11941873E+06 21.324892 18.698611 0.337503 1.861143 0.998574 59.451790 177.126604 0.413823 0.403120 -1.136152 -0.027742 -0.003799 -0.011080 0.030113 0.023219 0.020422 0.019266 0.012054 0.035805 -0.030246 -0.012885 0.043131 24.757276 27.101066 -3.187352 1.033500 21.687111 6.409493 25.483652 0.000001 12 Zn -2.173774 6.738358 21.307054 0.437972 136.885485 0.33431342E+04 0.12359443E+06 21.651839 18.821098 0.330786 1.852748 0.998597 60.343056 180.406029 0.416959 0.397345 -1.140249 -0.004322 -0.006592 0.004872 0.009267 0.006171 0.009613 0.014110 -0.005912 -0.028035 -0.018930 -0.002156 0.021086 25.645819 26.063999 -2.997826 1.358442 26.769489 -7.267445 24.103968 -0.000000 13 H 14.811061 -3.003925 17.022974 0.090433 1.617131 0.13019538E+02 0.14425913E+03 2.279811 2.113796 -1.305008 2.242883 0.994130 4.000866 11.870841 0.429533 1.286950 -0.708450 0.001299 -0.040078 0.024350 0.046914 0.015236 -0.000875 -0.008246 -0.012239 -0.038961 -0.016611 -0.007754 0.024365 2.347154 2.045098 -0.413736 0.364137 2.580010 -0.527311 2.416353 0.000001 14 H 12.861522 -3.086431 15.758936 0.139757 1.282172 0.10009413E+02 0.10390455E+03 1.968134 1.871055 -1.102562 2.371314 0.997031 3.519226 10.123918 0.449867 1.311583 -0.704734 -0.022965 -0.033020 0.006695 0.040775 0.008460 -0.002454 -0.014304 -0.019139 -0.009258 -0.013598 -0.008765 0.022363 1.999034 2.226632 0.418699 0.119325 2.127155 0.035190 1.643317 0.000001 15 H -1.144651 0.440021 14.061683 0.140647 1.127912 0.82468077E+01 0.80635482E+02 1.721626 1.631213 -0.986521 2.420883 0.998740 3.232669 8.695301 0.517725 1.209949 -0.727340 -0.001940 0.032349 -0.025079 0.040978 0.008967 -0.005329 -0.012346 -0.022852 -0.012669 -0.012819 -0.010382 0.023200 1.746411 1.598671 -0.106922 0.229952 1.832821 -0.409213 1.807740 -0.000001 16 H 0.736934 0.440717 15.429574 0.088782 1.624354 0.12616602E+02 0.13852812E+03 2.275010 2.070850 -1.276760 2.253353 0.994842 3.957286 11.640949 0.437648 1.274636 -0.711036 0.021151 0.038774 -0.010288 0.045350 -0.001327 0.004971 -0.015332 -0.022189 0.008440 -0.014735 -0.007724 0.022459 2.365103 2.690990 0.820140 0.131076 2.565288 0.037325 1.839031 -0.000001 17 H 0.548190 14.210152 11.619656 0.137164 1.184834 0.88841261E+01 0.88637005E+02 1.789277 1.701638 -1.079578 2.374062 0.998179 3.329694 9.093307 0.502291 1.222224 -0.724376 -0.003463 0.021689 -0.034536 0.040928 -0.003530 0.010667 -0.011231 0.008729 0.040147 -0.015470 -0.007307 0.022777 1.807493 1.518358 0.156450 -0.005566 1.942385 -0.382192 1.961735 -0.000000 18 H 11.716872 2.210667 12.394102 0.136338 1.247116 0.94391608E+01 0.95855644E+02 1.871838 1.769016 -1.179914 2.331973 0.996365 3.415078 9.487837 0.485132 1.243259 -0.719460 0.027288 0.010711 0.030861 0.042565 0.014485 0.012846 0.005458 0.006167 -0.006259 -0.015646 -0.007467 0.023113 1.898706 1.851128 0.027339 0.471379 1.717779 -0.108084 2.127209 -0.000001 19 H 11.233643 3.997324 10.940161 0.091827 1.530746 0.11460245E+02 0.12283307E+03 2.176182 1.963445 -1.276278 2.254731 0.994766 3.908812 11.357373 0.453012 1.261464 -0.712946 0.023400 0.036607 0.016397 0.046438 0.007882 0.018503 0.004404 0.007680 0.015469 -0.016440 -0.007775 0.024215 2.295301 1.941560 0.615295 0.061873 3.192070 -0.104294 1.752272 -0.000002 20 H 9.149699 -0.046868 10.272535 0.127547 1.203515 0.89454376E+01 0.89097773E+02 1.783708 1.686845 -1.049942 2.382759 0.998093 3.329449 8.984254 0.515538 1.192834 -0.731288 -0.017582 -0.033289 -0.009531 0.038834 0.009141 0.014158 0.008359 -0.001672 -0.013501 -0.016044 -0.005271 0.021315 1.812142 1.573340 0.324410 0.096745 2.260713 -0.057593 1.602373 -0.000001 21 H -2.153395 4.342302 4.809873 0.087672 1.340864 0.99481278E+01 0.10468366E+03 2.103654 1.909419 -1.511839 2.144031 0.991411 4.240192 12.904193 0.423522 1.374334 -0.686077 -0.043215 0.015072 -0.003325 0.045888 -0.008735 0.003295 0.010630 -0.000180 -0.034832 -0.018595 0.002820 0.015775 2.210031 3.114633 -0.306670 0.296910 1.764752 0.072640 1.750707 0.000000 22 H -1.048000 5.411894 6.518995 0.126011 1.161433 0.86212637E+01 0.87526736E+02 1.916693 1.785443 -1.476251 2.183054 0.992060 3.921608 11.720431 0.435095 1.386603 -0.684594 -0.021492 0.022234 0.019280 0.036441 -0.011165 -0.000713 0.004931 0.007902 -0.016153 -0.011471 -0.003654 0.015124 1.986138 1.871347 -0.333872 -0.162369 2.186133 0.498151 1.900934 -0.000000 23 H 2.218343 3.195025 5.613991 0.123920 1.468237 0.11374094E+02 0.12183050E+03 2.126918 1.968529 -1.421570 2.201881 0.993544 3.832039 11.175738 0.447578 1.277609 -0.709805 0.035026 -0.013010 0.002884 0.037475 -0.012957 0.000598 0.000205 0.001053 -0.022766 -0.009353 -0.007413 0.016766 2.190525 2.908902 -0.189078 0.254640 1.786155 0.163885 1.876518 -0.000000 24 H 0.995160 2.203717 3.940476 0.086228 1.478713 0.10786155E+02 0.11456776E+03 2.184961 1.945643 -1.213297 2.290883 0.993917 3.919847 11.566863 0.438147 1.316105 -0.701127 0.025997 -0.028114 -0.025239 0.045861 -0.009476 0.001618 0.008555 0.009654 -0.012790 -0.014925 0.001507 0.013418 2.362494 1.972186 -0.358162 -0.356544 2.433021 0.964134 2.682273 -0.000000 25 H -0.924168 7.280525 9.109383 0.120525 1.203528 0.90995663E+01 0.93976480E+02 1.977365 1.843377 -1.618766 2.104517 0.991126 4.186513 12.769157 0.423515 1.400357 -0.680449 -0.018900 -0.011364 -0.026541 0.034508 -0.000490 0.009330 0.000904 0.013068 0.016489 -0.009486 -0.004530 0.014016 2.051343 2.005745 0.121401 0.364703 1.807391 0.405562 2.340893 -0.000000 26 H -2.017479 8.614735 10.652340 0.085259 1.258457 0.93156835E+01 0.96570393E+02 2.026043 1.854593 -1.470974 2.160922 0.991652 4.224949 12.821799 0.426740 1.384566 -0.683824 -0.044725 0.001681 -0.009170 0.045687 0.000763 0.009145 0.005731 0.020051 0.011145 -0.014011 -0.001977 0.015988 2.116509 2.965263 -0.243848 0.105597 1.667197 0.099765 1.717067 -0.000000 27 H 1.286622 9.102584 12.735333 0.091959 1.335597 0.98298934E+01 0.10266157E+03 2.078269 1.885343 -1.291004 2.256614 0.992749 3.993938 11.929954 0.432498 1.356011 -0.691529 0.029210 0.016365 0.036450 0.049494 -0.005135 0.009760 0.011377 0.014869 -0.001890 -0.019474 0.005024 0.014450 2.201782 1.931388 0.240570 0.391492 2.060992 0.686193 2.612965 -0.000001 28 H 2.472048 7.794236 11.251720 0.126243 1.463860 0.11412234E+02 0.12284883E+03 2.159366 2.000116 -1.486069 2.179062 0.992036 3.876944 11.489166 0.432847 1.314531 -0.701856 0.038102 -0.004688 0.008713 0.039366 -0.002477 0.009664 -0.002993 0.015541 -0.001539 -0.008785 -0.006152 0.014937 2.223807 2.979753 -0.245037 0.048327 1.823452 0.156656 1.868216 -0.000001 29 H 5.366907 6.508983 9.928337 0.135983 1.183908 0.88255353E+01 0.88580275E+02 1.843215 1.736678 -1.041163 2.395548 0.998127 3.419971 9.604238 0.476191 1.281529 -0.710404 -0.012625 0.028724 0.024846 0.040022 -0.000765 0.002891 0.013219 -0.013150 0.016900 -0.011589 -0.006452 0.018041 1.878873 1.905436 -0.254660 -0.213636 1.954826 0.390692 1.776357 -0.000001 30 H 7.653198 6.106864 9.960977 0.099374 1.539014 0.11972849E+02 0.12952122E+03 2.192687 2.019499 -1.202460 2.303250 0.995458 3.760394 10.916831 0.443243 1.277383 -0.711908 0.019715 0.023455 0.039353 0.049874 -0.007065 0.000120 0.016312 -0.003045 0.028330 -0.017557 -0.003632 0.021189 2.269503 2.470112 0.369437 0.601692 2.078746 0.383542 2.259652 -0.000002 31 H 7.281709 3.492239 7.035292 0.085843 1.545902 0.11887691E+02 0.12838089E+03 2.171297 1.984925 -1.404340 2.190742 0.993906 3.975776 11.535260 0.456332 1.242859 -0.716744 0.008631 -0.032167 -0.030473 0.045142 0.006795 0.010762 0.014806 -0.005552 -0.001836 -0.015269 -0.007006 0.022275 2.276855 2.274295 -0.560566 -0.405114 2.299520 0.518431 2.256751 -0.000000 32 H 4.996928 3.743768 6.987817 0.135103 1.262447 0.94663221E+01 0.96426974E+02 1.900232 1.779796 -1.125736 2.351567 0.997438 3.483319 9.767003 0.479180 1.254846 -0.716108 -0.017532 -0.021942 -0.027169 0.039077 0.002512 0.000261 0.012946 -0.015901 0.003826 -0.010238 -0.007522 0.017760 1.945282 2.167935 0.223558 0.351454 1.756059 0.329643 1.911854 -0.000001 33 H 0.501373 11.289394 15.251540 0.097437 1.582979 0.12452979E+02 0.13665111E+03 2.261813 2.079295 -1.270511 2.265966 0.994498 3.934051 11.670725 0.428722 1.301937 -0.705390 0.006220 -0.022827 0.043062 0.049134 0.004427 0.015367 -0.002077 0.011386 0.045037 -0.017062 -0.007063 0.024125 2.339895 1.849422 0.206470 -0.223206 2.484301 -0.700294 2.685961 0.000000 34 H 2.041678 13.055696 15.168458 0.126630 1.340230 0.10619867E+02 0.11163400E+03 2.005188 1.909001 -1.148388 2.338441 0.996376 3.611356 10.377884 0.452798 1.286840 -0.709691 0.024890 0.001519 0.031891 0.040483 0.000740 0.014172 -0.008486 -0.008071 0.051287 -0.019360 -0.005412 0.024772 2.036653 2.200584 0.250896 0.405009 1.769888 0.123889 2.139486 0.000000 35 H -0.874327 12.354661 11.687902 0.089932 1.656710 0.12876766E+02 0.14198540E+03 2.298834 2.087996 -1.279786 2.256708 0.994182 3.959293 11.638721 0.437507 1.269649 -0.712348 -0.022539 -0.001091 -0.042147 0.047808 0.004079 0.007797 -0.012009 -0.022626 0.049563 -0.022972 -0.001105 0.024077 2.420675 2.488234 0.414465 0.760259 2.071135 0.428659 2.702657 -0.000001 36 H 8.837110 1.735795 8.821562 0.090418 1.541974 0.11462012E+02 0.12186742E+03 2.137274 1.928633 -1.158178 2.317566 0.995565 3.699354 10.426577 0.473380 1.216941 -0.725219 -0.029754 -0.011893 -0.034465 0.047059 0.012279 0.017800 0.001473 -0.011377 -0.028622 -0.024824 0.002009 0.022815 2.257236 2.158100 -0.122269 0.793836 1.834563 -0.209728 2.779046 -0.000001 37 H 0.289940 -0.088594 2.186845 0.089866 1.614907 0.12999933E+02 0.14398812E+03 2.277730 2.112245 -1.298180 2.245606 0.994251 4.000258 11.866949 0.429677 1.287001 -0.708440 -0.000781 -0.040644 0.024700 0.047568 -0.014920 0.000649 -0.008020 -0.011902 -0.038985 -0.016511 -0.007396 0.023907 2.344860 2.043533 0.412906 -0.363448 2.577138 -0.526116 2.413908 0.000000 38 H 2.239478 -0.171100 0.922807 0.139900 1.284519 0.10031761E+02 0.10420621E+03 1.971640 1.874002 -1.108731 2.368774 0.997028 3.521173 10.136591 0.449154 1.312787 -0.704494 0.022806 -0.032900 0.006983 0.040636 -0.008597 0.002379 -0.014113 -0.019091 -0.008802 -0.013603 -0.008611 0.022214 2.002716 2.231099 -0.420433 -0.119667 2.131417 0.035308 1.645632 0.000001 39 H 1.144660 -2.475310 28.897811 0.140470 1.126871 0.82366017E+01 0.80491529E+02 1.718402 1.628505 -0.981525 2.422424 0.998771 3.232431 8.685496 0.519090 1.207428 -0.727894 0.001921 0.032420 -0.024770 0.040844 -0.009091 0.005386 -0.012372 -0.023314 -0.011598 -0.013199 -0.010168 0.023367 1.743013 1.595974 0.106518 -0.229211 1.829007 -0.407635 1.804058 -0.000000 40 H -0.736924 3.356049 0.593445 0.088984 1.633343 0.12700136E+02 0.13972188E+03 2.287043 2.080478 -1.304237 2.242442 0.994643 3.965198 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1.528164 0.11441847E+02 0.12264737E+03 2.178756 1.965679 -1.293234 2.248894 0.994661 3.905703 11.367250 0.451215 1.266369 -0.711902 -0.023367 0.036494 0.016399 0.046334 -0.007522 -0.018350 0.004261 0.008099 0.015673 -0.016091 -0.007896 0.023987 2.298132 1.943762 -0.616155 -0.061965 3.196275 -0.104707 1.754359 -0.000001 44 H 5.951307 -2.962199 25.108664 0.128435 1.206630 0.89783511E+01 0.89553879E+02 1.791252 1.693480 -1.070564 2.374503 0.997903 3.332176 9.013219 0.512653 1.197829 -0.730148 0.017736 -0.032171 -0.009987 0.038069 -0.009168 -0.014009 0.008101 -0.001856 -0.014196 -0.016015 -0.005078 0.021093 1.819993 1.579474 -0.326609 -0.097442 2.271724 -0.058085 1.608781 0.000000 45 H 2.153410 1.426970 19.646001 0.085820 1.346873 0.99988271E+01 0.10530925E+03 2.106237 1.911462 -1.502306 2.146822 0.991535 4.247204 12.914470 0.424400 1.370293 -0.686854 0.044488 0.015018 -0.003572 0.047090 0.008785 -0.003173 0.010856 -0.000873 -0.034332 -0.018586 0.002628 0.015959 2.212930 3.119449 0.307310 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-0.102012 -0.074052 0.140314 -0.081821 -0.046042 -0.110607 0.063750 0.037603 -0.170309 0.064451 0.105858 13.513313 22.200929 -1.500060 -6.389647 7.865801 2.612647 10.473208 -0.000002 307 N 10.471046 7.881191 5.566515 -0.386877 44.743401 0.55293703E+03 0.13537445E+05 10.492573 7.546721 0.279291 2.087829 0.998872 29.490677 81.159473 0.647699 0.386253 -1.105829 -0.078403 0.061144 0.104964 0.144579 0.048425 0.103469 -0.089405 -0.026755 -0.144374 -0.174229 0.073216 0.101013 13.499297 20.911478 6.484761 3.671955 10.388357 3.626672 9.198056 -0.000003 308 N 8.421841 8.205836 6.726701 -0.384178 43.180884 0.55346303E+03 0.13561637E+05 10.279112 7.578520 0.364015 2.121660 0.998865 29.305885 80.842046 0.642349 0.389145 -1.103111 0.131344 0.027751 -0.020719 0.135833 -0.056342 0.035209 -0.009057 -0.223634 0.228450 -0.167549 0.066630 0.100918 12.755471 9.632929 0.688785 -0.529758 12.970202 8.276361 15.663281 -0.000001 309 N 7.070296 5.158988 3.014701 -0.167980 36.968160 0.49604574E+03 0.11906477E+05 9.498397 7.331334 -0.190019 1.983589 0.997748 27.284933 76.154299 0.628013 0.406327 -1.083923 0.058450 0.074503 0.067434 0.116252 -0.028790 -0.029345 -0.019682 0.031081 -0.033468 -0.053040 0.009131 0.043908 11.323845 11.798368 1.165761 0.016594 9.352694 5.566496 12.820475 0.000000 310 N 0.135924 9.334869 6.397339 -0.168932 34.234764 0.50427191E+03 0.12133386E+05 8.972264 7.392419 -0.220996 1.973826 0.997063 27.255445 75.747414 0.626396 0.406387 -1.085706 -0.108980 -0.017922 0.001573 0.110455 -0.003466 -0.004761 0.015699 -0.064280 0.094531 -0.048283 0.006525 0.041758 10.180882 13.875192 1.869370 -0.952674 8.406174 2.355283 8.261281 -0.000000 311 N 2.458460 11.148789 5.065054 -0.161960 34.980693 0.47823472E+03 0.11377182E+05 9.155530 7.211078 -0.194132 1.979875 0.998352 27.138081 75.465861 0.631425 0.407747 -1.082723 0.028570 0.089237 -0.070760 0.117416 -0.013347 0.005285 0.040048 0.037993 0.001922 -0.053255 0.019987 0.033268 10.904811 7.779447 -0.303206 -3.430554 13.236565 -4.124401 11.698421 -0.000000 312 N 7.237913 2.467036 1.367891 -0.177226 33.751253 0.51932563E+03 0.12619117E+05 8.953530 7.544285 -0.253563 1.960097 0.996769 27.704969 78.006399 0.613323 0.410987 -1.079971 0.076725 -0.085974 0.008490 0.115544 0.037036 -0.006981 -0.002131 -0.002381 0.109182 -0.055389 0.016795 0.038594 10.005734 8.714753 -3.747816 -1.736916 11.202202 0.350365 10.100247 0.000001 313 N 7.182057 12.467875 13.299106 -0.178191 34.351948 0.52299740E+03 0.12735008E+05 9.079623 7.580002 -0.368237 1.922131 0.996135 27.820810 78.500601 0.610571 0.411974 -1.078961 0.098830 0.000130 0.060332 0.115790 0.011488 -0.029512 -0.009704 -0.078739 0.000639 -0.055533 0.009487 0.046046 10.266529 10.625322 1.614258 4.116198 9.723770 -0.021442 10.450495 0.000001 314 N -3.507939 13.469543 15.527492 -0.391864 46.248931 0.61079562E+03 0.15396317E+05 10.892937 8.036873 0.084270 2.023975 0.997715 30.324694 85.869638 0.612739 0.396561 -1.093891 0.021266 -0.104609 0.094379 0.142487 0.019459 -0.029052 0.122569 0.138111 -0.077254 -0.169038 0.075495 0.093544 13.902958 21.446289 6.323591 4.953454 11.317560 1.149656 8.945026 0.000002 315 N -2.224355 12.443631 17.206942 -0.403188 46.346529 0.59637290E+03 0.14928255E+05 10.843145 7.896878 0.170416 2.049334 0.998289 30.229511 85.023225 0.624009 0.392125 -1.098071 -0.128362 0.005222 -0.077414 0.149990 0.003867 -0.125158 0.013594 -0.176749 0.029582 -0.177538 0.078410 0.099128 13.919145 10.028985 5.075876 -1.126366 21.338859 -6.808083 10.389590 0.000002 316 N -4.222219 11.438463 16.506677 -0.382446 46.607859 0.59002907E+03 0.14765635E+05 10.984259 7.921221 0.021004 2.006600 0.997660 30.160902 85.490936 0.613741 0.398788 -1.090818 0.090079 0.103357 -0.011748 0.137604 -0.121013 0.002334 0.021243 0.018815 0.246198 -0.163615 0.069041 0.094574 14.120299 14.294854 -3.966860 7.708146 12.522476 -6.432940 15.543567 0.000001 317 N 8.254225 8.117256 25.405386 -0.167832 36.878526 0.48878681E+03 0.11691043E+05 9.488933 7.292699 -0.189203 1.984023 0.998020 27.208350 75.848609 0.627601 0.408027 -1.082611 -0.050024 -0.046438 -0.092831 0.115224 -0.019232 -0.037772 -0.016396 0.014760 -0.077018 -0.056170 0.012339 0.043831 11.277479 12.278796 -0.614553 1.166646 10.390392 5.665054 11.163248 0.000001 318 N 4.759850 6.509269 22.182979 -0.387778 44.711717 0.54905585E+03 0.13423673E+05 10.496781 7.524773 0.311859 2.098570 0.999205 29.448389 81.083208 0.647813 0.386724 -1.105089 0.064549 -0.103100 -0.073210 0.141971 0.080416 0.047594 -0.111315 0.066894 0.037269 -0.171249 0.066586 0.104663 13.480105 22.143333 1.496830 6.373140 7.847954 2.605586 10.449028 -0.000001 319 N 4.629979 4.965860 20.402644 -0.388020 44.780732 0.55345445E+03 0.13553887E+05 10.500188 7.551527 0.274056 2.086211 0.998918 29.502644 81.215550 0.647299 0.386384 -1.105687 0.078222 0.059285 0.105242 0.143907 -0.049315 -0.102343 -0.089940 -0.027061 -0.145167 -0.174200 0.073865 0.100335 13.509857 20.929465 -6.490033 -3.674705 10.395630 3.629189 9.204476 -0.000002 320 N 6.679186 5.290505 21.562829 -0.383139 43.106884 0.55236624E+03 0.13527248E+05 10.264912 7.569040 0.370916 2.123950 0.998916 29.282844 80.740402 0.643040 0.388943 -1.103319 -0.130522 0.028379 -0.018994 0.134915 0.055765 -0.036490 -0.008670 -0.224240 0.229303 -0.168062 0.067133 0.100929 12.736491 9.617949 -0.687549 0.528966 12.951434 8.262962 15.640092 -0.000001 321 N 8.030720 2.243656 17.850830 -0.168971 36.978895 0.49621188E+03 0.11911898E+05 9.501018 7.333154 -0.189909 1.983575 0.997742 27.290477 76.183460 0.627836 0.406393 -1.083839 -0.057613 0.074727 0.066186 0.115256 0.028064 0.029957 -0.019508 0.029846 -0.033513 -0.052776 0.009273 0.043503 11.327743 11.798475 -1.167892 -0.020417 9.357294 5.570675 12.827459 0.000001 322 N -0.135894 6.419538 21.233467 -0.166801 34.077589 0.50139596E+03 0.12043373E+05 8.934241 7.362938 -0.204660 1.980028 0.997041 27.180268 75.400149 0.628907 0.405464 -1.086646 0.110879 -0.017738 0.002650 0.112320 0.004153 0.005353 0.015704 -0.066090 0.094542 -0.049309 0.007167 0.042142 10.133562 13.796055 -1.853137 0.948584 8.372990 2.349552 8.231642 0.000000 323 N -2.458426 8.233458 19.901183 -0.164937 35.042470 0.47928476E+03 0.11408354E+05 9.165093 7.218281 -0.199358 1.978229 0.998254 27.169653 75.572838 0.631206 0.407667 -1.082782 -0.028424 0.088533 -0.069479 0.116075 0.013140 -0.005572 0.039458 0.037969 0.001046 -0.052712 0.020256 0.032456 10.917798 7.785784 0.301344 3.433509 13.253553 -4.134445 11.714057 0.000000 324 N 7.863095 -0.448295 16.204020 -0.175097 33.684387 0.51806221E+03 0.12580333E+05 8.941465 7.535011 -0.258451 1.959100 0.996726 27.667645 77.867799 0.613732 0.410977 -1.080014 -0.075966 -0.088313 0.008288 0.116785 -0.036206 0.008518 -0.001510 -0.002830 0.114108 -0.055531 0.015116 0.040415 9.990618 8.700209 3.738282 1.734732 11.182264 0.347782 10.089380 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000073 The total net atomic charge of the unit cell is -0.000002 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= 550606 The rms potential error without charges in kcal/mol is= 7.02276 The rms potential error with partial charges in kcal/mol is= 1.55184 The RRMSE value at monopole order= 0.22097 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.53076 The RRMSE value at monopole order with cloud penetration is= 0.21797 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62439 The RRMSE value at dipole order= 0.08891 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60610 The RRMSE value at dipole order with cloud penetration= 0.08631 ****************************************************** 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.