154 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.583500 0.000000 0.000000 }, { 2.911763 13.267747 0.000000 }, { -8.201092 -6.596440 12.708740 }] N -5.206169 -4.089182 11.014665 -0.213183 N -2.967103 5.394740 10.610527 -0.211925 N 9.303749 7.581679 8.048445 -0.213184 N -0.439683 7.427636 8.452583 -0.211928 N 13.500340 10.760489 1.694075 -0.213206 N 11.261274 1.276567 2.098213 -0.211934 N -1.009578 -0.910372 4.660295 -0.213206 N 8.733854 -0.756329 4.256157 -0.211936 C -6.165929 -3.248518 11.291715 0.072322 C -5.981997 -2.036410 12.000863 -0.219564 C -3.983750 -3.789895 11.498868 0.027715 C -3.724433 -2.624225 12.208016 -0.204403 C -4.717319 -1.714058 12.432960 0.127806 C 3.767114 6.191929 0.406680 -0.085629 C -4.187915 0.724277 12.338916 0.088509 C 4.320606 8.527270 0.255446 -0.091768 C 4.384282 8.615634 1.652136 0.084493 C 4.131285 7.476899 2.429911 -0.048656 C 3.830469 6.260369 1.795745 0.088945 C -4.239256 0.656759 10.812596 -0.496965 C 3.593806 5.003663 2.611646 -0.495291 C 4.746919 9.934333 2.288844 -0.504816 C -3.576095 3.158977 12.136847 0.132582 C -4.559947 3.901598 11.559870 -0.200522 C -4.227435 5.043106 10.822763 0.043413 C -2.278112 3.527783 11.899193 -0.217882 C -2.017468 4.648633 11.130314 0.060034 C 8.688360 8.699334 7.771395 0.072320 C 7.465001 8.779505 7.062247 -0.219566 C 8.749380 6.451831 7.564242 0.027711 C 7.555219 6.448415 6.855094 -0.204406 C 6.879045 7.613324 6.630150 0.127802 C 5.539202 7.617284 5.947690 -0.085631 C 4.383907 7.618908 6.724194 0.088510 C 3.139500 7.577263 6.098924 -0.091768 C 3.039540 7.534009 4.702234 0.084494 C 4.206038 7.537026 3.924459 -0.048656 C 5.458772 7.570073 4.558625 0.088947 C 4.460860 7.654583 8.250514 -0.496967 C 6.736997 7.531847 3.742724 -0.495293 C 1.673760 7.462478 4.065526 -0.504817 C 1.874653 7.543214 6.926263 0.132576 C 1.360193 8.663384 7.503240 -0.200523 C 0.173942 8.583295 8.240347 0.043409 C 1.236183 6.354460 7.163917 -0.217884 C 0.085516 6.340140 7.932796 0.060032 C 14.460100 9.919825 1.417025 0.072329 C 14.276168 8.707717 0.707877 -0.219561 C 12.277921 10.461202 1.209872 0.027718 C 12.018604 9.295532 0.500724 -0.204391 C 13.011490 8.385365 0.275780 0.127795 C 4.527057 0.479378 12.302060 -0.085625 C 12.482086 5.947030 0.369824 0.088504 C 3.973565 -1.855963 12.453294 -0.091767 C 3.909889 -1.944327 11.056604 0.084491 C 4.162886 -0.805592 10.278829 -0.048657 C 4.463702 0.410938 10.912995 0.088943 C 12.533427 6.014548 1.896144 -0.496964 C 4.700365 1.667644 10.097094 -0.495293 C 3.547252 -3.263026 10.419896 -0.504815 C 11.870266 3.512330 0.571893 0.132587 C 12.854118 2.769709 1.148870 -0.200517 C 12.521606 1.628201 1.885977 0.043432 C 10.572283 3.143524 0.809547 -0.217875 C 10.311639 2.022674 1.578426 0.060042 C -0.394189 -2.028027 4.937345 0.072329 C 0.829170 -2.108198 5.646493 -0.219561 C -0.455209 0.219476 5.144498 0.027719 C 0.738952 0.222892 5.853646 -0.204393 C 1.415126 -0.942017 6.078590 0.127795 C 2.754969 -0.945977 6.761050 -0.085626 C 3.910264 -0.947601 5.984546 0.088505 C 5.154671 -0.905956 6.609816 -0.091767 C 5.254631 -0.862702 8.006506 0.084491 C 4.088133 -0.865719 8.784281 -0.048658 C 2.835399 -0.898766 8.150115 0.088944 C 3.833311 -0.983276 4.458226 -0.496964 C 1.557174 -0.860540 8.966016 -0.495294 C 6.620411 -0.791171 8.643214 -0.504815 C 6.419518 -0.871907 5.782477 0.132584 C 6.933978 -1.992077 5.205500 -0.200518 C 8.120229 -1.911988 4.468393 0.043429 C 7.057988 0.316847 5.544823 -0.217876 C 8.208655 0.331167 4.775944 0.060042 H 6.540736 -3.464316 10.999414 0.079227 H -6.713718 -1.458095 12.172431 0.112959 H -3.271697 -4.399326 11.348905 0.079705 H -2.850127 -2.460718 12.539714 0.119884 H -4.098784 -0.268197 10.521566 0.156085 H -3.537838 1.227491 10.436417 0.155219 H -5.116018 0.967638 10.502503 0.160489 H 2.840146 4.502353 2.232926 0.153076 H 3.387498 5.248528 3.538113 0.152156 H 4.399729 4.445698 2.592583 0.159061 H 4.593757 9.885434 3.254708 0.145613 H 4.190638 10.645021 1.906311 0.157067 H 5.691087 10.132181 2.117276 0.157283 H 8.114374 3.644488 11.656456 0.116160 H 8.661259 5.583375 10.464377 0.080055 H -1.560838 3.018698 12.258851 0.117917 H -1.113083 4.890962 10.970184 0.078812 H 6.175338 -3.758220 8.063696 0.079228 H 7.056980 9.618185 6.890679 0.112959 H 9.192009 5.625692 7.714205 0.079705 H 7.208097 5.629481 6.523396 0.119887 H 5.334204 7.319103 8.541544 0.156085 H 3.753039 7.091812 8.626693 0.155220 H 4.345151 8.577605 8.560607 0.160490 H 7.388208 8.160527 4.121444 0.153078 H 6.542048 7.785849 2.816257 0.152158 H 7.109234 6.625052 3.761787 0.159064 H 1.754354 7.601598 3.099662 0.145613 H 1.098836 8.158172 4.448059 0.157068 H 1.278119 6.582669 4.237094 0.157283 H -1.105545 -3.771433 7.406654 0.116161 H -3.116592 -3.889985 8.598733 0.080055 H 1.579680 5.544732 6.804259 0.117918 H -0.345044 5.508724 8.092926 0.078813 H 1.753435 10.135623 1.709326 0.079227 H 15.007889 8.129402 0.536309 0.112960 H 11.565868 11.070633 1.359835 0.079708 H 11.144298 9.132025 0.169026 0.119883 H 12.392955 6.939504 2.187174 0.156084 H 11.832009 5.443816 2.272323 0.155218 H 13.410189 5.703669 2.206237 0.160489 H 5.454025 2.168954 10.475814 0.153078 H 4.906673 1.422779 9.170627 0.152156 H 3.894442 2.225609 10.116157 0.159063 H 3.700414 -3.214127 9.454032 0.145611 H 4.103533 -3.973714 10.802429 0.157068 H 2.603084 -3.460874 10.591464 0.157283 H 0.179797 3.026819 1.052284 0.116155 H -0.367088 1.087932 2.244363 0.080054 H 9.855009 3.652609 0.449889 0.117915 H 9.407254 1.780345 1.738556 0.078809 H 2.118833 10.429527 4.645044 0.079226 H 1.237191 -2.946878 5.818061 0.112960 H -0.897838 1.045615 4.994535 0.079708 H 1.086074 1.041826 6.185344 0.119884 H 2.959967 -0.647796 4.167196 0.156084 H 4.541132 -0.420505 4.082047 0.155218 H 3.949020 -1.906298 4.148133 0.160489 H 0.905963 -1.489220 8.587296 0.153079 H 1.752123 -1.114542 9.892483 0.152157 H 1.184937 0.046255 8.946953 0.159064 H 6.539817 -0.930291 9.609078 0.145611 H 7.195335 -1.486865 8.260681 0.157069 H 7.016052 0.088638 8.471646 0.157283 H 9.399716 10.442740 5.302086 0.116155 H 11.410763 10.561292 4.110007 0.080053 H 6.714491 1.126575 5.904481 0.117916 H 8.639215 1.162583 4.615814 0.078809 Ag -2.502706 7.404942 9.531555 0.168039 Ag 10.796877 -0.733635 3.177185 0.168029 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 N -5.206169 -4.089182 11.014665 -0.213183 35.315989 0.50318312E+03 0.12074879E+05 8.974385 7.259831 0.048587 2.029926 0.999447 28.033914 77.266962 0.649817 0.392788 -1.097321 0.034128 0.109092 0.059006 0.128637 -0.025299 0.002036 -0.000934 0.091472 -0.001989 -0.051938 -0.000751 0.052689 10.002101 12.014445 -1.556404 0.607887 10.687478 3.433994 7.304381 0.047345 2 N -2.967103 5.394740 10.610527 -0.211925 35.977423 0.51006999E+03 0.12299203E+05 9.163903 7.357484 -0.035702 2.003167 0.999217 28.195040 78.259223 0.638262 0.397979 -1.092178 -0.034427 -0.097896 0.079931 0.130988 -0.016090 0.014155 0.010327 0.063462 -0.076213 -0.038371 -0.011678 0.050049 10.446898 11.562681 0.399720 -0.066222 11.887838 -4.624704 7.890175 0.043627 3 N 9.303749 7.581679 8.048445 -0.213184 35.316503 0.50319140E+03 0.12075133E+05 8.974480 7.259894 0.048561 2.029917 0.999447 28.034178 77.267996 0.649814 0.392788 -1.097320 -0.113877 -0.009951 -0.059008 0.128643 -0.003823 -0.000463 0.002190 -0.104260 -0.002025 -0.051935 -0.000763 0.052699 10.002217 10.096840 -1.135540 3.484528 12.605364 -0.142348 7.304446 0.047355 4 N -0.439683 7.427636 8.452583 -0.211928 35.977881 0.51007684E+03 0.12299420E+05 9.164001 7.357546 -0.035727 2.003159 0.999217 28.195266 78.260221 0.638257 0.397980 -1.092176 0.103004 0.012644 -0.079933 0.130993 -0.001323 0.013112 0.011615 -0.071111 -0.076238 -0.038366 -0.011690 0.050056 10.447022 12.040452 0.294901 -4.531461 11.410369 0.926686 7.890247 0.043636 5 N 13.500340 10.760489 1.694075 -0.213206 35.315523 0.50317819E+03 0.12074732E+05 8.974329 7.259820 0.048571 2.029921 0.999447 28.033674 77.266223 0.649814 0.392791 -1.097319 -0.034119 -0.109084 -0.059002 0.128626 -0.025292 0.002028 -0.000957 0.091463 -0.001930 -0.051941 -0.000731 0.052672 10.002009 12.014247 -1.556382 0.607864 10.687415 3.433974 7.304364 0.047372 6 N 11.261274 1.276567 2.098213 -0.211934 35.976245 0.51005405E+03 0.12298704E+05 9.163680 7.357362 -0.035675 2.003178 0.999217 28.194464 78.256874 0.638269 0.397978 -1.092180 0.034416 0.097887 -0.079926 0.130975 -0.016088 0.014157 0.010356 0.063445 -0.076157 -0.038389 -0.011642 0.050031 10.446590 11.562285 0.399725 -0.066249 11.887513 -4.624529 7.889972 0.043613 7 N -1.009578 -0.910372 4.660295 -0.213206 35.315670 0.50318060E+03 0.12074805E+05 8.974357 7.259839 0.048563 2.029918 0.999447 28.033744 77.266495 0.649813 0.392791 -1.097318 0.113863 0.009943 0.059002 0.128627 -0.003818 -0.000496 0.002187 -0.104242 -0.001940 -0.051941 -0.000734 0.052675 10.002044 10.096688 -1.135545 3.484469 12.605064 -0.142374 7.304380 0.047375 8 N 8.733854 -0.756329 4.256157 -0.211936 35.976503 0.51005778E+03 0.12298822E+05 9.163735 7.357395 -0.035691 2.003173 0.999217 28.194588 78.257416 0.638266 0.397979 -1.092179 -0.102991 -0.012634 0.079927 0.130977 -0.001325 0.013145 0.011609 -0.071091 -0.076168 -0.038386 -0.011648 0.050034 10.446659 12.040031 0.294903 -4.531259 11.409937 0.926612 7.890007 0.043618 9 C -6.165929 -3.248518 11.291715 0.072322 28.446904 0.36063408E+03 0.81375135E+04 8.233157 6.429291 0.180913 2.061777 0.999628 27.056153 77.628835 0.631525 0.429824 -1.049826 0.052112 -0.009116 -0.000071 0.052903 0.020124 0.014259 -0.026814 0.041841 0.044019 -0.050409 0.020664 0.029745 9.376550 10.658142 -0.590327 1.044431 10.672157 3.566614 6.799350 0.008846 10 C -5.981997 -2.036410 12.000863 -0.219564 36.286119 0.50467765E+03 0.12340979E+05 9.565246 7.529192 0.026761 1.976004 0.998308 30.996900 91.491719 0.594643 0.421225 -1.058980 0.015349 -0.003660 -0.011713 0.019652 -0.020578 -0.011937 0.003785 -0.030099 -0.019477 -0.026528 -0.004360 0.030888 11.083056 12.227377 1.536105 2.509377 12.556770 4.709450 8.465021 0.025420 11 C -3.983750 -3.789895 11.498868 0.027715 30.065898 0.37188668E+03 0.84604042E+04 8.498533 6.472761 0.040163 1.996184 0.999762 28.152426 81.239613 0.637273 0.422474 -1.053830 -0.063117 0.005818 -0.010411 0.064234 -0.028374 -0.002716 0.001018 0.022970 -0.036237 -0.024607 -0.012205 0.036813 9.787807 10.123054 -1.220807 0.520982 11.836444 4.387803 7.403923 0.048397 12 C -3.724433 -2.624225 12.208016 -0.204403 35.132537 0.45957523E+03 0.10971755E+05 9.332515 7.154162 0.144008 2.007634 0.999373 30.493055 88.763490 0.614320 0.417630 -1.061866 -0.012039 -0.002650 0.000087 0.012328 0.017202 0.020830 0.000448 0.051344 -0.030095 -0.028485 -0.015015 0.043499 10.852969 9.684221 -1.693160 0.387182 14.610479 5.477877 8.264208 -0.000339 13 C -4.717319 -1.714058 12.432960 0.127806 35.697828 0.40399458E+03 0.93296781E+04 9.662340 6.846038 -0.320816 1.918033 0.998803 26.274826 74.979816 0.609650 0.435045 -1.052125 0.002815 0.017879 0.006072 0.019091 0.004673 0.005506 0.001015 -0.043498 0.057872 -0.032448 0.012270 0.020178 12.411326 10.311671 1.161522 1.995698 17.223597 6.917034 9.698710 0.058124 14 C 3.767114 6.191929 0.406680 -0.085629 44.579220 0.48273606E+03 0.11589808E+05 10.885128 7.304509 -0.057201 1.971945 0.999044 28.623791 81.759812 0.615511 0.414480 -1.070985 -0.012126 -0.041897 -0.020906 0.048368 -0.002514 0.009442 0.010020 0.002016 -0.040629 -0.021055 0.009127 0.011928 14.466352 6.178332 3.062831 1.452323 19.443888 4.780595 17.776836 0.001465 15 C -4.187915 0.724277 12.338916 0.088509 35.518424 0.43431166E+03 0.10178454E+05 9.489538 7.023738 0.077724 2.022184 0.999640 27.155696 77.208878 0.613563 0.425958 -1.061272 -0.004879 -0.005398 -0.082064 0.082386 0.000631 -0.000407 0.006445 -0.000841 0.138072 -0.023990 -0.022636 0.046626 11.424095 5.359462 2.570442 0.416741 15.275854 0.985489 13.636970 0.006868 16 C 4.320606 8.527270 0.255446 -0.091768 46.264678 0.49900520E+03 0.12098166E+05 11.202313 7.465297 -0.159466 1.938763 0.998455 29.033450 83.744398 0.603214 0.418813 -1.066608 0.008108 0.038448 -0.025716 0.046960 0.004638 -0.000439 -0.014071 0.010282 -0.024059 -0.019289 0.005731 0.013558 14.768181 6.683359 3.657810 -0.349998 18.890112 -2.461374 18.731072 0.003190 17 C 4.384282 8.615634 1.652136 0.084493 37.003902 0.44975569E+03 0.10657507E+05 9.828628 7.193868 0.001166 2.000287 0.999678 27.476770 79.150493 0.599029 0.431499 -1.055404 0.018106 0.072599 0.036030 0.083046 0.010210 0.005995 0.028089 -0.037947 -0.010177 -0.022070 -0.019502 0.041572 12.086681 5.663505 2.033618 0.864392 12.970450 -0.541719 17.626087 0.004113 18 C 4.131285 7.476899 2.429911 -0.048656 43.464648 0.48497802E+03 0.11680263E+05 10.795308 7.406521 -0.105642 1.960900 0.998968 28.510701 82.094692 0.599567 0.424168 -1.062708 0.004913 0.000792 0.067783 0.067966 -0.004510 0.002576 -0.000021 0.023752 0.034706 -0.018495 0.005804 0.012691 14.423722 6.673832 2.236957 1.890220 13.406646 1.713375 23.190689 0.000679 19 C 3.830469 6.260369 1.795745 0.088945 36.588929 0.43619536E+03 0.10237591E+05 9.713129 7.059664 0.095971 2.033089 0.999661 27.058995 77.086827 0.609075 0.428468 -1.059308 -0.012209 -0.069258 0.047168 0.084680 0.008878 -0.006417 -0.030397 -0.032512 0.010807 -0.022131 -0.019766 0.041898 12.175776 5.411224 2.136754 1.386898 13.802245 3.189384 17.313859 0.006143 20 C -4.239256 0.656759 10.812596 -0.496965 28.175394 0.46809002E+03 0.11229865E+05 7.843362 6.998893 0.166676 1.998907 0.999164 32.978203 96.328769 0.650579 0.392429 -1.078190 0.003815 -0.003593 0.073113 0.073300 -0.002157 -0.001880 0.011917 0.027140 0.101205 -0.032688 -0.003315 0.036003 8.254145 6.594795 0.787788 0.314201 8.071974 0.925158 10.095668 0.002152 21 C 3.593806 5.003663 2.611646 -0.495291 27.632818 0.46249321E+03 0.11069373E+05 7.741667 6.968091 0.113377 1.981138 0.999062 33.021534 96.543305 0.650032 0.393689 -1.076635 0.011714 0.067524 -0.035535 0.077197 0.009056 -0.004089 -0.028182 -0.018445 -0.021888 -0.027319 -0.007747 0.035065 7.999129 6.136588 0.432408 0.192553 9.216285 -0.034159 8.644514 0.001636 22 C 4.746919 9.934333 2.288844 -0.504816 29.587998 0.49645439E+03 0.12125603E+05 8.175268 7.241334 -0.117209 1.906562 0.998174 33.819184 100.722448 0.633130 0.396086 -1.072252 -0.017774 -0.063734 -0.027904 0.071809 0.006202 0.006671 0.014993 -0.041222 -0.066158 -0.027376 -0.009447 0.036823 8.746535 6.874310 0.930681 0.967729 9.332864 1.440420 10.032430 0.001761 23 C -3.576095 3.158977 12.136847 0.132582 34.578044 0.40366598E+03 0.93347397E+04 9.518442 6.882350 -0.397547 1.896424 0.998602 26.356132 75.647230 0.601926 0.440030 -1.047498 0.001518 -0.013261 0.012222 0.018098 0.015565 0.003445 0.001431 -0.049566 0.051799 -0.038053 0.016200 0.021852 11.941426 10.036400 2.330180 -1.303998 15.180438 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1.675215 1.634932 -0.863198 2.475993 0.999588 3.203638 8.604454 0.517554 1.209541 -0.727806 -0.015120 0.002794 0.002740 0.015619 0.000263 -0.002670 -0.001817 0.008920 -0.009600 -0.005170 -0.001660 0.006830 1.672018 1.847272 -0.425335 0.018816 1.746916 0.008790 1.421866 0.000606 129 H 3.700414 -3.214127 9.454032 0.145611 0.983875 0.72843583E+01 0.71196738E+02 1.744442 1.657169 -1.405351 2.204043 0.995828 3.912680 11.629551 0.443265 1.413752 -0.678475 0.003967 0.004791 -0.013944 0.015269 0.002364 0.001707 0.002811 0.004049 0.005227 -0.004624 -0.000285 0.004909 1.802986 1.402538 0.016405 -0.078351 1.500853 0.055701 2.505567 0.000813 130 H 4.103533 -3.973714 10.802429 0.157068 1.057580 0.81964045E+01 0.81082601E+02 1.736370 1.689031 -1.037782 2.392061 0.998529 3.445770 9.733235 0.474372 1.305218 -0.704335 0.012347 -0.010760 0.006662 0.017681 -0.002268 0.004347 -0.000955 -0.007063 -0.022138 -0.009364 0.001147 0.008217 1.750183 1.688842 -0.319404 0.232074 1.865330 -0.224244 1.696378 0.000435 131 H 2.603084 -3.460874 10.591464 0.157283 1.067183 0.84283287E+01 0.83980405E+02 1.749615 1.715361 -1.023558 2.402042 0.997834 3.464337 9.828621 0.469536 1.309184 -0.703634 -0.014725 0.001330 0.004284 0.015393 -0.000899 -0.002290 0.002199 0.005079 -0.018477 -0.007118 0.000767 0.006351 1.750568 2.162491 0.238182 -0.056003 1.496548 -0.003265 1.592664 0.000743 132 H 0.179797 3.026819 1.052284 0.116155 1.142520 0.86385339E+01 0.86662649E+02 1.813275 1.724923 -1.206664 2.299513 0.996072 3.682571 10.505541 0.472698 1.291608 -0.705560 0.031166 0.009191 -0.001566 0.032531 -0.003474 0.005796 -0.009788 0.006866 -0.036969 -0.017661 0.003068 0.014593 1.837671 2.313798 0.341262 -0.150166 1.685592 -0.147551 1.513625 0.001232 133 H -0.367088 1.087932 2.244363 0.080054 1.454975 0.10786895E+02 0.11313036E+03 2.047987 1.863255 -1.217007 2.279312 0.994706 3.796880 10.680324 0.483887 1.206923 -0.725638 0.035813 -0.027928 0.013767 0.047456 -0.004174 -0.002213 -0.015529 0.023126 -0.061694 -0.029509 0.006926 0.022583 2.154532 2.155206 -0.563467 0.421370 2.330641 -0.586389 1.977750 0.003497 134 H 9.855009 3.652609 0.449889 0.117915 1.212723 0.92160587E+01 0.92420307E+02 1.783804 1.705377 -1.010211 2.392901 0.998185 3.400815 9.188821 0.516127 1.183388 -0.733214 -0.025515 0.019942 -0.014291 0.035396 -0.002759 0.002167 -0.014814 0.014597 -0.037812 -0.022712 0.007197 0.015515 1.798393 2.019047 -0.317895 0.196962 1.739749 -0.260892 1.636382 0.001583 135 H 9.407254 1.780345 1.738556 0.078809 1.575344 0.11659941E+02 0.12430078E+03 2.154730 1.935940 -1.015951 2.376105 0.996948 3.718808 10.439556 0.476661 1.205366 -0.728140 -0.043236 -0.012035 0.006329 0.045324 -0.001205 0.002229 -0.014672 0.021120 -0.038615 -0.023836 0.006319 0.017517 2.272756 3.064548 0.488447 -0.419413 1.940272 -0.280673 1.813448 0.000700 136 H 2.118833 10.429527 4.645044 0.079226 1.142957 0.82496063E+01 0.82397121E+02 1.862100 1.718373 -1.154407 2.315677 0.994124 3.881421 11.308118 0.456872 1.342248 -0.693856 -0.019425 -0.037908 -0.015365 0.045282 0.002874 0.009510 0.005287 -0.011995 -0.025615 -0.015527 0.001723 0.013805 1.940356 1.729925 0.413596 0.224447 2.440006 0.342903 1.651137 0.000406 137 H 1.237191 -2.946878 5.818061 0.112960 1.038062 0.77712701E+01 0.77067240E+02 1.782161 1.696525 -1.520487 2.144764 0.992589 4.049895 12.060006 0.444701 1.388864 -0.682619 0.018386 -0.026019 0.007308 0.032687 -0.002508 0.009771 -0.000465 0.003141 -0.017096 -0.011707 0.000754 0.010953 1.813256 1.651552 -0.266931 0.129560 2.266970 -0.104161 1.521246 0.001079 138 H -0.897838 1.045615 4.994535 0.079708 1.711757 0.12931608E+02 0.14160130E+03 2.280534 2.041475 -1.214412 2.281048 0.994603 3.874177 11.055462 0.462833 1.208556 -0.726993 -0.021639 0.041315 -0.005367 0.046946 -0.004358 0.014985 0.008267 -0.023084 -0.056022 -0.029275 0.006646 0.022629 2.424799 2.276813 -0.752708 0.319532 3.037096 -0.390391 1.960488 0.003588 139 H 1.086074 1.041826 6.185344 0.119884 1.172492 0.88435928E+01 0.87827108E+02 1.749260 1.674573 -0.984944 2.408363 0.998348 3.354308 9.036648 0.518676 1.189078 -0.731902 0.013357 0.029356 0.013561 0.034987 -0.001187 0.011152 0.005346 -0.013553 -0.036855 -0.019865 0.005749 0.014116 1.759348 1.581217 0.202878 0.196908 2.143986 0.226775 1.552840 0.000000 140 H 2.959967 -0.647796 4.167196 0.156084 1.058285 0.79007013E+01 0.76887458E+02 1.689143 1.620101 -0.972573 2.419319 0.999309 3.316070 9.074646 0.505203 1.245805 -0.717732 -0.015621 0.007135 -0.002913 0.017419 -0.002249 0.007199 0.000532 0.002090 0.009334 -0.007113 -0.001693 0.008807 1.719176 2.167073 -0.229152 0.277705 1.442533 -0.093635 1.547921 0.000588 141 H 4.541132 -0.420505 4.082047 0.155218 1.155404 0.88683645E+01 0.88513800E+02 1.769491 1.700591 -1.082760 2.364120 0.998933 3.356885 9.194182 0.501824 1.222890 -0.723677 0.010845 0.012292 -0.002102 0.016526 0.003998 -0.002062 0.000530 -0.003220 0.007809 -0.006078 0.002342 0.003736 1.785689 2.040559 0.406910 -0.204470 1.695544 -0.237252 1.620965 0.000699 142 H 3.949020 -1.906298 4.148133 0.160489 0.955399 0.72682750E+01 0.69880178E+02 1.633484 1.599184 -0.812757 2.506290 0.999252 3.333236 9.328737 0.482822 1.319461 -0.701349 0.000099 -0.017244 0.000693 0.017258 -0.000575 0.001119 -0.001142 -0.015000 -0.007353 -0.006582 -0.002290 0.008872 1.638244 1.403867 0.010376 0.058299 2.014678 0.312513 1.496186 0.000461 143 H 0.905963 -1.489220 8.587296 0.153079 1.067263 0.80496558E+01 0.78852340E+02 1.708113 1.642162 -1.014919 2.395430 0.999167 3.388987 9.362169 0.497717 1.256279 -0.714881 -0.006228 -0.012927 -0.008361 0.016607 0.002836 -0.001624 0.005596 0.003410 -0.015207 -0.009067 0.002948 0.006119 1.733381 1.877356 0.395288 0.295471 1.680556 0.249232 1.642230 0.000721 144 H 1.752123 -1.114542 9.892483 0.152157 1.125365 0.84368458E+01 0.83495313E+02 1.756062 1.669956 -1.136781 2.335973 0.998557 3.440870 9.507239 0.499302 1.239541 -0.718366 0.007370 -0.007383 0.014454 0.017826 -0.002970 -0.006450 -0.003641 -0.001391 0.014036 -0.009265 0.000609 0.008657 1.792439 1.601717 -0.091196 0.301262 1.434014 -0.224355 2.341587 0.000108 145 H 1.184937 0.046255 8.946953 0.159064 1.076771 0.82870963E+01 0.81083031E+02 1.675192 1.634910 -0.863193 2.475996 0.999588 3.203613 8.604330 0.517561 1.209531 -0.727808 0.000512 0.015368 -0.002740 0.015619 0.002106 -0.002347 -0.002219 -0.007880 -0.009600 -0.005171 -0.001659 0.006830 1.671995 1.573394 -0.365225 0.012619 2.020742 0.016494 1.421848 0.000606 146 H 6.539817 -0.930291 9.609078 0.145611 0.983866 0.72842790E+01 0.71195803E+02 1.744436 1.657163 -1.405345 2.204048 0.995828 3.912663 11.629505 0.443264 1.413759 -0.678474 -0.005530 -0.002848 0.013944 0.015269 0.002995 0.003112 0.001064 -0.001697 0.005228 -0.004624 -0.000284 0.004909 1.802980 1.503200 -0.005688 0.037610 1.400182 -0.088470 2.505557 0.000813 147 H 7.195335 -1.486865 8.260681 0.157069 1.057583 0.81964442E+01 0.81083112E+02 1.736375 1.689036 -1.037785 2.392059 0.998529 3.445781 9.733281 0.474370 1.305220 -0.704334 0.007863 -0.014366 -0.006662 0.017681 -0.003538 -0.000001 0.004450 0.004515 -0.022138 -0.009364 0.001147 0.008217 1.750189 1.723473 -0.327005 -0.169284 1.830710 0.274750 1.696383 0.000436 148 H 7.016052 0.088638 8.471646 0.157283 1.067184 0.84283422E+01 0.83980565E+02 1.749616 1.715361 -1.023563 2.402040 0.997834 3.464340 9.828628 0.469536 1.309183 -0.703634 0.001857 0.014667 -0.004283 0.015393 0.000247 0.001657 -0.002708 -0.005366 -0.018478 -0.007118 0.000767 0.006351 1.750569 1.626889 0.355727 -0.015194 2.032152 -0.054001 1.592664 0.000743 149 H 9.399716 10.442740 5.302086 0.116155 1.142544 0.86387744E+01 0.86665745E+02 1.813305 1.724950 -1.206712 2.299488 0.996072 3.682635 10.505797 0.472693 1.291612 -0.705558 -0.015658 -0.028471 0.001566 0.032531 -0.001718 -0.008318 0.007760 -0.009144 -0.036970 -0.017661 0.003067 0.014594 1.837702 1.857395 0.441442 -0.176316 2.142064 -0.115049 1.513647 0.001232 150 H 11.410763 10.561292 4.110007 0.080053 1.455007 0.10787199E+02 0.11313450E+03 2.048027 1.863289 -1.217035 2.279297 0.994706 3.796939 10.680583 0.483879 1.206933 -0.725635 0.019602 -0.040968 -0.013767 0.047457 0.001052 -0.015644 0.001167 -0.024497 -0.061698 -0.029511 0.006927 0.022584 2.154578 2.086670 -0.548433 -0.482450 2.399273 0.537290 1.977790 0.003496 151 H 6.714491 1.126575 5.904481 0.117916 1.212730 0.92161338E+01 0.92421284E+02 1.783813 1.705386 -1.010226 2.392894 0.998185 3.400830 9.188884 0.516125 1.183390 -0.733213 -0.014009 0.029197 0.014292 0.035397 0.000551 -0.014005 0.005292 -0.015568 -0.037814 -0.022713 0.007197 0.015516 1.798402 1.619471 -0.230203 -0.212609 2.139345 0.248310 1.636390 0.001583 152 H 8.639215 1.162583 4.615814 0.078809 1.575373 0.11660201E+02 0.12430442E+03 2.154768 1.935971 -1.015967 2.376098 0.996948 3.718848 10.439752 0.476653 1.205377 -0.728138 0.021023 0.039651 -0.006329 0.045324 0.003327 -0.013854 0.005323 -0.020189 -0.038616 -0.023837 0.006320 0.017517 2.272799 2.196514 0.678975 -0.364065 2.808406 -0.349508 1.813477 0.000700 153 Ag -2.502706 7.404942 9.531555 0.168039 220.256615 0.59786332E+04 0.24448575E+06 28.629399 25.120888 1.649198 2.131436 0.997823 90.879565 247.134053 0.378403 0.395821 -1.193225 -0.000827 0.001030 -0.000004 0.001321 -0.008894 0.007079 0.005693 -0.003913 -0.126465 -0.043639 0.013455 0.030184 32.919054 34.970184 4.237037 -2.319474 33.110128 -1.865625 30.676849 0.011416 154 Ag 10.796877 -0.733635 3.177185 0.168029 220.255031 0.59786259E+04 0.24448534E+06 28.629258 25.120860 1.649215 2.131441 0.997823 90.879726 247.134338 0.378404 0.395821 -1.193225 0.000828 -0.001031 0.000002 0.001323 -0.008897 0.007075 0.005691 -0.003908 -0.126449 -0.043633 0.013449 0.030184 32.918675 34.969568 4.236650 -2.319362 33.109888 -1.865548 30.676569 0.011430 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.643372 The total net atomic charge of the unit cell is -0.000000 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= 59508 The rms potential error without charges in kcal/mol is= 3.24051 The rms potential error with partial charges in kcal/mol is= 0.68295 The RRMSE value at monopole order= 0.21075 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68768 The RRMSE value at monopole order with cloud penetration is= 0.21221 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34466 The RRMSE value at dipole order= 0.10636 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34003 The RRMSE value at dipole order with cloud penetration= 0.10493 ****************************************************** 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.