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9.228972 1.003826 0.119856 H -7.370854 17.889752 3.520709 0.118923 H 10.188882 25.990771 7.568779 0.103998 H 3.824416 29.817859 0.945359 0.107030 H 4.951106 6.618362 1.395542 0.125117 H 2.725890 5.871613 1.451264 0.131953 H 1.141988 27.134983 8.191700 0.090671 H 25.850752 2.469089 3.560379 0.104948 H 5.325046 12.466790 3.776031 0.119657 H -11.807726 24.819460 6.292997 0.118725 H 24.550391 5.865591 2.024285 0.103908 H 7.033769 28.551096 3.717565 0.107104 H 9.177451 11.015447 4.167748 0.125209 H 10.936763 9.461728 4.223470 0.131839 H 10.698421 27.569482 2.647206 0.090519 H 8.466425 12.505934 6.332585 0.105238 H -12.059801 22.503936 6.548320 0.119855 H 22.961448 4.745468 0.748503 0.118893 H 7.166065 15.902436 4.796490 0.103932 H 7.033943 8.477104 6.489771 0.107087 H -8.207396 21.052594 6.940037 0.125118 H -6.448085 19.498875 6.995759 0.132074 H 10.698595 7.495491 5.419411 0.090559 H -8.918422 22.543080 0.788174 0.104714 H 22.709372 2.429945 1.003826 0.119852 H 5.577121 14.782313 3.520709 0.118883 H -10.218783 25.939583 7.568779 0.103746 H -10.350905 18.514250 0.945359 0.107170 H 26.561778 0.978602 1.395542 0.125121 H 10.936589 29.535720 1.451264 0.131955 H -6.686253 17.532637 8.191700 0.090199 H 19.705331 21.152863 3.560379 0.104937 H 3.925594 28.488766 3.776031 0.119963 H 1.793907 7.475618 6.292997 0.118913 H 17.414054 18.328466 2.024285 0.103907 H -10.858359 21.926712 3.717565 0.107111 H 20.640791 2.439881 4.167748 0.125156 H 21.106695 4.740349 4.223470 0.132064 H -11.840583 25.591200 2.647206 0.090529 H 19.705505 1.078871 6.332585 0.104667 H 3.925246 8.415076 6.548320 0.119747 H 19.178580 17.512463 0.748503 0.118880 H 0.029727 28.365312 4.796490 0.104111 H 23.910815 1.852720 6.489771 0.107200 H 3.255943 12.477028 6.940037 0.125009 H 3.721848 14.777495 6.995759 0.131860 H 22.928591 5.517209 5.419411 0.090525 H 2.320657 11.116018 0.788174 0.105048 H 21.309920 18.451921 1.003826 0.119855 H 1.794254 27.549308 3.520709 0.118720 H 0.029380 8.291621 7.568779 0.103826 H 6.525967 11.889866 0.945359 0.107031 H 20.640617 22.513873 1.395542 0.125121 H -13.662479 24.814341 1.451264 0.131953 H 5.543743 15.554355 8.191700 0.090430 H 10.787082 23.621952 4.756321 0.104944 H 26.634619 10.845020 4.540669 0.119752 H 7.371202 2.183939 2.023703 0.118795 H 7.195445 24.194058 6.292415 0.103906 H 13.559910 20.366970 4.599135 0.107108 H -4.951279 13.455630 4.148952 0.124773 H -2.726063 14.202378 4.093230 0.131965 H 16.242338 23.049846 5.669494 0.090533 H 10.787256 3.547960 7.528526 0.105187 H 9.250292 20.881865 7.312874 0.119856 H 24.755354 12.221085 4.795991 0.118923 H 7.195618 4.120066 0.747921 0.103998 H 13.560084 0.292978 7.371341 0.107030 H 12.433394 23.492475 6.921158 0.125117 H 14.658610 24.239224 6.865436 0.131953 H 16.242512 2.975854 0.125000 0.090671 H -6.597592 13.585106 1.984115 0.104804 H 9.250466 0.807874 1.768380 0.119854 H 7.371028 22.257931 7.568197 0.118887 H 24.579771 14.157212 3.520210 0.103736 H -3.824764 10.330125 1.826929 0.107099 H 12.433568 3.418483 1.376663 0.125134 H 14.658784 4.165232 1.320941 0.132053 H -1.142335 13.013000 2.897289 0.090277 H -8.466252 27.641748 4.756321 0.104948 H 12.059454 17.644047 4.540669 0.119657 H 29.192226 5.291377 2.023703 0.118725 H -7.165891 24.245246 6.292415 0.103908 H 10.350731 1.559741 4.599135 0.107104 H 8.207049 19.095390 4.148952 0.125209 H 6.447737 20.649109 4.093230 0.131839 H 6.686079 2.541355 5.669494 0.090519 H 26.302922 7.567757 7.528526 0.104714 H -5.324872 27.680892 7.312874 0.119852 H 11.807379 15.328524 4.795991 0.118883 H 27.603283 4.171254 0.747921 0.103746 H 27.735405 11.596587 7.371341 0.107170 H -9.177278 29.132235 6.921158 0.125121 H 6.447911 0.575117 6.865436 0.131955 H 24.070753 12.578200 0.125000 0.090199 H 8.918075 17.604903 1.984115 0.105238 H 29.444301 7.606901 1.768380 0.119855 H -5.576948 25.365369 7.568197 0.118893 H 10.218435 14.208401 3.520210 0.103932 H 10.350557 21.633733 1.826929 0.107087 H 25.591896 9.058243 1.376663 0.125118 H 23.832585 10.611962 1.320941 0.132074 H 6.685905 22.615346 2.897289 0.090559 H -2.320831 8.957974 4.756321 0.104937 H 13.458906 1.622071 4.540669 0.119963 H 15.590593 22.635219 2.023703 0.118913 H -0.029554 11.782371 6.292415 0.103907 H 28.242859 8.184125 4.599135 0.107111 H -3.256291 27.670956 4.148952 0.125156 H -3.722195 25.370488 4.093230 0.132064 H 29.225083 4.519637 5.669494 0.090529 H 15.063843 18.994819 7.528526 0.105048 H -3.925420 11.658916 7.312874 0.119855 H 15.590246 2.561529 4.795991 0.118720 H 17.355120 21.819216 0.747921 0.103826 H 10.858533 18.220971 7.371341 0.107031 H -3.256117 7.596964 6.921158 0.125121 H 31.046979 5.296496 6.865436 0.131953 H 11.840757 14.556482 0.125000 0.090430 H -2.321005 29.031966 1.984115 0.104667 H 13.459254 21.695761 1.768380 0.119747 H -1.794080 12.598374 7.568197 0.118880 H 17.354773 1.745525 3.520210 0.104111 H -6.526315 28.258117 1.826929 0.107200 H 14.128557 17.633809 1.376663 0.125009 H 13.662652 15.333342 1.320941 0.131861 H -5.544091 24.593628 2.897289 0.090525 F 13.520099 23.996832 3.170908 -0.172917 F 13.953147 4.613582 3.834830 -0.161636 F 13.000129 27.126853 1.852711 -0.152575 F 13.029335 26.354209 3.973470 -0.131665 F 15.630230 26.635143 1.714654 -0.212921 F 15.720630 25.493942 3.448686 -0.179769 F 15.294709 27.571590 3.528526 -0.183825 F 13.520273 3.922840 5.943114 -0.173025 F -3.431179 14.650428 6.607036 -0.161522 F 13.000303 7.052861 4.624917 -0.152446 F 13.029509 6.280217 6.745675 -0.131532 F 15.630404 6.561151 4.486860 -0.212934 F 15.720803 5.419951 6.220892 -0.179822 F 15.294883 7.497598 6.300732 -0.183798 F -3.864053 13.959685 0.398619 -0.172993 F 13.952974 24.687574 1.062625 -0.161503 F -4.384023 17.089707 7.397122 -0.152572 F -4.354817 16.317063 1.201181 -0.131571 F -1.753922 16.597997 7.259065 -0.213058 F -1.663523 15.456796 0.676397 -0.179926 F -2.089443 17.534444 0.756238 -0.183868 F -10.157590 29.821472 3.170908 -0.173035 F 23.796947 9.776989 3.834830 -0.161633 F -12.608282 27.806154 1.852711 -0.152683 F -11.953756 28.217769 3.973470 -0.131717 F 3.887000 0.218906 1.714654 -0.213130 F 4.830109 0.867794 3.448686 -0.179971 F -14.140726 29.570950 3.528526 -0.184011 F 24.611584 9.747480 5.943114 -0.173024 F 6.412621 19.813834 6.607036 -0.161426 F 22.160891 7.732162 4.624917 -0.152448 F 22.815418 8.143777 6.745675 -0.131536 F 21.271674 10.255751 4.486860 -0.212932 F 22.214783 10.904640 6.220892 -0.179833 F 20.628448 9.496958 6.300732 -0.183797 F 7.227258 19.784325 0.398619 -0.172812 F -10.972227 29.850980 1.062625 -0.161608 F 4.776565 17.769007 7.397122 -0.152452 F 5.431092 18.180622 1.201181 -0.131483 F 3.887348 20.292596 7.259065 -0.212955 F 4.830457 20.941485 0.676397 -0.179752 F 3.244122 19.533803 0.756238 -0.183781 F -3.363032 6.403672 3.170908 -0.172906 F 14.403406 15.720266 3.834830 -0.161636 F -0.392368 5.288969 1.852711 -0.152561 F -1.076101 5.649997 3.973470 -0.131612 F 32.635748 3.257089 1.714654 -0.213074 F 31.602239 3.749401 3.448686 -0.179920 F -1.154505 3.079435 3.528526 -0.183816 F 14.021642 16.440517 5.943114 -0.173030 F -2.980920 25.757111 6.607036 -0.161574 F 16.992306 15.325814 4.624917 -0.152438 F 16.308573 15.686843 6.745675 -0.131531 F 15.251422 13.293935 4.486860 -0.212933 F 14.217913 13.786247 6.220892 -0.179833 F 16.230169 13.116281 6.300732 -0.183801 F -3.362684 26.477362 0.398619 -0.172946 F -2.981268 5.683420 1.062625 -0.161396 F -0.392020 25.362659 7.397122 -0.152549 F -1.075753 25.723688 1.201181 -0.131559 F -2.132904 23.330780 7.259065 -0.213050 F -3.166413 23.823092 0.676397 -0.179917 F -1.154157 23.153126 0.756238 -0.183983 F 3.864401 6.114005 5.145792 -0.172917 F 3.431353 25.497255 4.481870 -0.161636 F 4.384371 2.983984 6.463989 -0.152575 F 4.355165 3.756628 4.343230 -0.131665 F 1.754270 3.475694 6.602046 -0.212921 F 1.663870 4.616895 4.868014 -0.179769 F 2.089791 2.539247 4.788174 -0.183825 F 21.248553 16.151152 7.918081 -0.172993 F 3.431526 5.423263 7.254075 -0.161503 F 21.768523 13.021130 0.919578 -0.152572 F 21.739317 13.793774 7.115519 -0.131571 F 19.138422 13.512840 1.057635 -0.213058 F 19.048023 14.654041 7.640303 -0.179926 F 19.473943 12.576393 7.560462 -0.183868 F 3.864227 26.187997 2.373586 -0.173025 F 20.815679 15.460409 1.709664 -0.161522 F 4.384197 23.057976 3.691783 -0.152446 F 4.354991 23.830620 1.571025 -0.131532 F 1.754096 23.549686 3.829840 -0.212934 F 1.663697 24.690886 2.095808 -0.179822 F 2.089617 22.613239 2.015968 -0.183798 F 27.542090 0.289365 5.145792 -0.173035 F -6.412447 20.333848 4.481870 -0.161633 F 29.992782 2.304683 6.463989 -0.152683 F 29.338256 1.893068 4.343230 -0.131717 F 13.497500 29.891931 6.602046 -0.213130 F 12.554391 29.243043 4.868014 -0.179971 F 31.525226 0.539887 4.788174 -0.184011 F 10.157242 10.326512 7.918081 -0.172812 F 28.356727 0.259857 7.254075 -0.161608 F 12.607935 12.341830 0.919578 -0.152452 F 11.953408 11.930215 7.115519 -0.131483 F 13.497152 9.818241 1.057635 -0.212955 F 12.554043 9.169352 7.640303 -0.179751 F 14.140378 10.577034 7.560462 -0.183781 F -7.227084 20.363357 2.373586 -0.173024 F 10.971879 10.297003 1.709664 -0.161426 F -4.776391 22.378675 3.691783 -0.152448 F -5.430918 21.967060 1.571025 -0.131536 F -3.887174 19.855086 3.829840 -0.212932 F -4.830283 19.206197 2.095808 -0.179833 F -3.243948 20.613879 2.015968 -0.183797 F 20.747532 23.707165 5.145792 -0.172906 F 2.981094 14.390571 4.481870 -0.161636 F 17.776868 24.821868 6.463989 -0.152561 F 18.460601 24.460840 4.343230 -0.131612 F -15.251248 26.853748 6.602046 -0.213074 F -14.217739 26.361436 4.868014 -0.179920 F 18.539005 27.031402 4.788174 -0.183816 F 20.747184 3.633475 7.918081 -0.172946 F 20.365768 24.427417 7.254075 -0.161396 F 17.776520 4.748178 0.919578 -0.152549 F 18.460253 4.387149 7.115519 -0.131559 F 19.517404 6.780057 1.057635 -0.213050 F 20.550913 6.287745 7.640303 -0.179917 F 18.538657 6.957711 7.560462 -0.183984 F 3.362858 13.670320 2.373586 -0.173030 F 20.365420 4.353726 1.709664 -0.161574 F 0.392194 14.785023 3.691783 -0.152438 F 1.075927 14.423994 1.571025 -0.131531 F 2.133078 16.816902 3.829840 -0.212933 F 3.166587 16.324590 2.095808 -0.179833 F 1.154331 16.994556 2.015968 -0.183801 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 Ag 8.757268 4.233584 4.137392 0.333871 199.897856 0.55105411E+04 0.22073880E+06 27.022088 24.228394 1.375278 2.087603 0.998552 86.035075 231.356499 0.382768 0.399472 -1.190805 0.068634 0.036569 0.060976 0.098823 -0.036950 -0.064821 -0.005222 0.139096 -0.137386 -0.082539 -0.041764 0.124303 31.814623 20.152064 -6.980743 1.358637 44.823901 -10.694920 30.467903 0.000001 2 Ag 26.141942 14.270429 6.909598 0.333897 199.921620 0.55114558E+04 0.22078553E+06 27.024996 24.231079 1.374740 2.087440 0.998555 86.037518 231.371543 0.382729 0.399494 -1.190784 0.068644 0.036547 0.060921 0.098788 -0.036914 -0.064720 -0.005460 0.138757 -0.137502 -0.082647 -0.041425 0.124071 31.818244 20.154098 -6.983050 1.360507 44.830031 -10.697065 30.470603 0.000001 3 Ag 8.757094 24.307575 1.365186 0.333886 199.926026 0.55113511E+04 0.22078064E+06 27.025205 24.230766 1.374460 2.087376 0.998549 86.037240 231.371606 0.382733 0.399491 -1.190784 0.068681 0.036567 0.060959 0.098844 -0.036987 -0.064730 -0.005149 0.139157 -0.137309 -0.082435 -0.041849 0.124284 31.818859 20.153937 -6.982082 1.358611 44.830725 -10.696806 30.471916 0.000001 4 Ag 26.723975 5.467225 4.137392 0.333832 199.914140 0.55110569E+04 0.22076489E+06 27.023756 24.229696 1.375031 2.087517 0.998553 86.037397 231.366488 0.382753 0.399477 -1.190800 -0.065974 0.041180 0.060940 0.098804 -0.041783 0.036940 -0.053497 -0.133495 -0.137457 -0.082538 -0.041754 0.124292 31.817043 32.613570 14.175794 8.583836 32.368325 6.525813 30.469234 0.000001 5 Ag 9.339649 15.504070 6.909598 0.333829 199.896376 0.55104144E+04 0.22073200E+06 27.021764 24.227983 1.375318 2.087635 0.998553 86.034483 231.352460 0.382775 0.399468 -1.190811 -0.065986 0.041160 0.061028 0.098857 -0.041864 0.036763 -0.053588 -0.133560 -0.136994 -0.082323 -0.042004 0.124327 31.814560 32.610376 14.174277 8.582552 32.365638 6.524075 30.467665 0.000001 6 Ag -8.045199 25.541216 1.365186 0.333821 199.921727 0.55114458E+04 0.22078483E+06 27.024725 24.230853 1.374903 2.087479 0.998551 86.038579 231.373549 0.382736 0.399487 -1.190790 -0.065962 0.041189 0.060938 0.098797 -0.041656 0.037005 -0.053496 -0.133495 -0.137344 -0.082601 -0.041624 0.124225 31.817717 32.613561 14.175360 8.583855 32.368836 6.525144 30.470755 0.000001 7 Ag 16.672257 20.410029 4.137392 0.333883 199.904822 0.55107587E+04 0.22074973E+06 27.022888 24.229027 1.374913 2.087508 0.998550 86.034992 231.357560 0.382759 0.399477 -1.190802 -0.002659 -0.077730 0.060957 0.098817 0.078696 0.027889 0.058732 -0.005578 -0.137263 -0.082502 -0.041774 0.124276 31.815914 44.704167 -7.193312 -9.942837 20.274588 4.170435 30.468987 0.000001 8 Ag 16.672431 0.336037 6.909598 0.333847 199.905578 0.55108424E+04 0.22075398E+06 27.022704 24.229081 1.375543 2.087662 0.998553 86.036372 231.361912 0.382762 0.399473 -1.190804 -0.002667 -0.077766 0.060941 0.098835 0.078689 0.027860 0.058780 -0.005485 -0.137213 -0.082562 -0.041709 0.124271 31.815203 44.700858 -7.193541 -9.941303 20.275568 4.171742 30.469182 0.000001 9 Ag -0.712417 10.373183 1.365186 0.333809 199.923982 0.55114635E+04 0.22078556E+06 27.024822 24.230781 1.375018 2.087510 0.998558 86.038635 231.373173 0.382739 0.399484 -1.190794 -0.002482 -0.077796 0.060914 0.098838 0.078682 0.027880 0.058671 -0.005621 -0.137152 -0.082425 -0.041796 0.124221 31.818205 44.707924 -7.193210 -9.942814 20.275921 4.170891 30.470772 0.000001 10 Ag 8.627232 25.877253 4.179308 0.333871 199.897872 0.55105409E+04 0.22073879E+06 27.022090 24.228394 1.375278 2.087603 0.998552 86.035076 231.356504 0.382768 0.399472 -1.190805 -0.068634 -0.036569 -0.060976 0.098823 -0.036950 -0.064821 -0.005222 0.139096 -0.137386 -0.082539 -0.041764 0.124303 31.814626 20.152065 -6.980745 1.358637 44.823910 -10.694922 30.467903 0.000001 11 Ag 8.627406 5.803262 6.951514 0.333886 199.926034 0.55113513E+04 0.22078065E+06 27.025206 24.230766 1.374460 2.087376 0.998549 86.037240 231.371609 0.382733 0.399491 -1.190784 -0.068681 -0.036567 -0.060959 0.098844 -0.036987 -0.064730 -0.005149 0.139157 -0.137309 -0.082435 -0.041849 0.124284 31.818861 20.153938 -6.982083 1.358611 44.830729 -10.696807 30.471917 0.000001 12 Ag -8.757442 15.840408 1.407102 0.333897 199.921621 0.55114559E+04 0.22078554E+06 27.024996 24.231079 1.374740 2.087440 0.998555 86.037518 231.371544 0.382729 0.399494 -1.190784 -0.068644 -0.036547 -0.060921 0.098788 -0.036914 -0.064720 -0.005460 0.138758 -0.137502 -0.082647 -0.041425 0.124071 31.818244 20.154098 -6.983050 1.360507 44.830031 -10.697065 30.470603 0.000001 13 Ag -9.339475 24.643612 4.179308 0.333832 199.914154 0.55110567E+04 0.22076488E+06 27.023757 24.229695 1.375031 2.087517 0.998553 86.037398 231.366492 0.382753 0.399477 -1.190800 0.065974 -0.041180 -0.060940 0.098804 -0.041783 0.036940 -0.053497 -0.133495 -0.137457 -0.082538 -0.041754 0.124291 31.817046 32.613575 14.175799 8.583837 32.368329 6.525814 30.469233 0.000001 14 Ag 25.429699 4.569621 6.951514 0.333821 199.921731 0.55114458E+04 0.22078483E+06 27.024725 24.230853 1.374903 2.087479 0.998551 86.038579 231.373549 0.382736 0.399487 -1.190790 0.065962 -0.041189 -0.060938 0.098797 -0.041656 0.037005 -0.053496 -0.133495 -0.137344 -0.082601 -0.041624 0.124225 31.817718 32.613563 14.175361 8.583855 32.368837 6.525145 30.470755 0.000001 15 Ag 8.044851 14.606767 1.407102 0.333829 199.896374 0.55104143E+04 0.22073200E+06 27.021764 24.227983 1.375318 2.087635 0.998553 86.034482 231.352458 0.382775 0.399468 -1.190811 0.065986 -0.041160 -0.061028 0.098857 -0.041864 0.036763 -0.053588 -0.133560 -0.136994 -0.082323 -0.042004 0.124327 31.814560 32.610377 14.174277 8.582552 32.365638 6.524075 30.467665 0.000001 16 Ag 0.712243 9.700808 4.179308 0.333883 199.904834 0.55107585E+04 0.22074972E+06 27.022889 24.229027 1.374913 2.087508 0.998550 86.034993 231.357563 0.382759 0.399477 -1.190802 0.002659 0.077730 -0.060957 0.098817 0.078696 0.027889 0.058732 -0.005578 -0.137263 -0.082502 -0.041774 0.124276 31.815917 44.704175 -7.193315 -9.942839 20.274589 4.170435 30.468986 0.000001 17 Ag 18.096917 19.737654 6.951514 0.333809 199.923988 0.55114635E+04 0.22078556E+06 27.024822 24.230781 1.375018 2.087510 0.998558 86.038636 231.373175 0.382739 0.399484 -1.190794 0.002482 0.077796 -0.060914 0.098838 0.078682 0.027880 0.058671 -0.005621 -0.137152 -0.082425 -0.041796 0.124221 31.818206 44.707926 -7.193211 -9.942814 20.275921 4.170891 30.470772 0.000001 18 Ag 0.712069 29.774800 1.407102 0.333847 199.905577 0.55108424E+04 0.22075398E+06 27.022705 24.229081 1.375543 2.087662 0.998553 86.036371 231.361911 0.382762 0.399473 -1.190804 0.002667 0.077766 -0.060941 0.098835 0.078689 0.027860 0.058780 -0.005485 -0.137213 -0.082562 -0.041709 0.124271 31.815203 44.700858 -7.193541 -9.941303 20.275568 4.171742 30.469183 0.000001 19 O -11.253335 20.114039 5.382818 -0.386884 30.143674 0.49355224E+03 0.11609445E+05 7.726069 6.984199 0.357505 2.208100 0.993707 25.542414 66.334421 0.702581 0.370622 -1.130369 -0.005844 -0.047390 -0.008064 0.048425 0.021035 0.012159 -0.005066 -0.156074 0.330641 -0.136585 0.025578 0.111006 8.219820 5.838596 0.680644 0.483261 11.915655 0.774490 6.905208 -0.000000 20 O 10.899560 25.021202 2.708500 -0.565742 39.882911 0.68344179E+03 0.17494539E+05 9.349228 8.257993 0.017426 2.037023 0.994548 29.148678 79.793359 0.639479 0.374178 -1.124095 -0.007076 -0.021231 -0.035154 0.041673 -0.020256 -0.049149 -0.018008 -0.079634 0.018863 -0.079456 0.034223 0.045233 10.056987 11.292115 -2.016481 -3.962321 7.760971 1.475181 11.117876 -0.000001 21 O 11.399712 4.239606 3.428975 -0.526887 32.925647 0.51482378E+03 0.12204307E+05 8.024270 6.978858 0.835113 2.327178 0.997014 26.964813 69.666796 0.728300 0.354765 -1.145970 -0.020447 0.000479 0.034758 0.040328 -0.006805 0.019524 -0.004741 -0.120978 0.118389 -0.083613 0.036012 0.047601 8.642680 6.687076 -0.556925 0.942582 6.772765 2.843971 12.468198 -0.000001 22 O 23.515318 0.040349 8.155107 -0.387042 30.144739 0.49356863E+03 0.11609886E+05 7.726124 6.984200 0.356944 2.207956 0.993714 25.542666 66.334486 0.702601 0.370610 -1.130383 -0.005744 -0.047256 -0.007995 0.048271 0.020958 0.012210 -0.005095 -0.156023 0.330381 -0.136503 0.025575 0.110928 8.219896 5.838518 0.680916 0.483345 11.915639 0.774792 6.905529 -0.000000 23 O 10.899734 4.947211 5.480705 -0.565727 39.891050 0.68361714E+03 0.17500403E+05 9.351066 8.259501 0.016245 2.036633 0.994541 29.151529 79.808056 0.639359 0.374219 -1.124048 -0.007088 -0.021293 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0.008816 -0.010921 0.014062 0.005730 0.013031 0.059700 -0.021500 0.227386 -0.054512 -0.049960 0.104472 4.097577 3.264598 0.257555 0.339646 4.049033 1.035880 4.979099 0.000003 640 F 20.550913 6.287745 7.640303 -0.179917 15.966317 0.22144965E+03 0.42091109E+04 4.873445 4.498463 0.702428 2.461600 0.998387 18.916225 42.355154 0.940386 0.342677 -1.167564 -0.016681 0.011331 0.016692 0.026178 0.003965 -0.043653 -0.000946 0.122458 -0.055545 -0.052112 -0.036327 0.088439 5.055783 6.843718 0.761926 -1.697074 4.139708 -0.520819 4.183924 -0.000000 641 F 18.538657 6.957711 7.560462 -0.183984 13.682655 0.18332350E+03 0.33354561E+04 4.390923 4.069707 0.795344 2.489995 0.999076 18.827902 41.725506 0.993641 0.338797 -1.166758 0.015345 0.004324 0.017590 0.023740 -0.054271 0.040075 -0.038862 0.013826 -0.043553 -0.048643 -0.042708 0.091351 4.462141 4.978425 -1.145687 1.068682 4.664644 -1.019830 3.743353 0.000002 642 F 3.362858 13.670320 2.373586 -0.173030 17.827651 0.27025398E+03 0.53779777E+04 5.241676 4.995842 0.572729 2.422738 0.995273 19.089657 43.182360 0.888756 0.346319 -1.169029 -0.046227 0.002097 0.046327 0.065479 -0.007803 -0.082348 0.010642 0.098835 0.107101 -0.068367 -0.048568 0.116935 5.388938 6.560140 -0.319301 -1.838978 3.870588 0.259210 5.736085 -0.000000 643 F 20.365420 4.353726 1.709664 -0.161574 15.644256 0.22584806E+03 0.43070135E+04 4.789709 4.539039 0.643247 2.441749 0.997611 18.890894 42.149262 0.938866 0.342092 -1.169922 -0.030046 -0.039441 -0.046650 0.068078 0.022617 0.054072 0.065067 0.004620 0.180260 -0.067163 -0.050079 0.117242 4.956800 4.953061 0.521776 1.805415 3.907875 0.607337 6.009463 0.000000 644 F 0.392194 14.785023 3.691783 -0.152438 13.679759 0.19196883E+03 0.35231954E+04 4.377390 4.174401 0.888942 2.535816 0.998648 18.602754 41.023239 0.980418 0.340399 -1.168699 0.051317 -0.013493 -0.041276 0.067225 0.020272 -0.094620 -0.006791 0.112532 0.060734 -0.074050 -0.056627 0.130677 4.511273 6.139531 0.359865 -1.229302 3.489700 -0.195049 3.904587 0.000001 645 F 1.075927 14.423994 1.571025 -0.131531 13.697760 0.19765507E+03 0.36574738E+04 4.369271 4.250042 0.811378 2.495445 0.998819 18.630216 41.376530 0.965880 0.342697 -1.165667 0.015972 0.001759 0.063452 0.065455 0.018223 0.041814 0.054449 0.012193 0.298211 -0.074153 -0.054406 0.128560 4.394135 4.320217 0.255018 1.047350 3.625201 0.477286 5.236987 -0.000000 646 F 2.133078 16.816902 3.829840 -0.212933 12.867125 0.17995875E+03 0.32594377E+04 4.155350 4.006250 0.746658 2.453814 0.999355 19.143592 42.343131 1.011118 0.334453 -1.170410 -0.000870 0.008740 -0.011017 0.014089 0.005679 0.013062 0.059738 -0.021500 0.227302 -0.054541 -0.049941 0.104482 4.097360 3.264425 0.257510 0.339590 4.048769 1.035791 4.978884 0.000003 647 F 3.166587 16.324590 2.095808 -0.179833 15.966198 0.22144912E+03 0.42091097E+04 4.873480 4.498529 0.702032 2.461493 0.998387 18.915768 42.354546 0.940354 0.342688 -1.167551 -0.016798 0.011337 0.016724 0.026276 0.003947 -0.043669 -0.000910 0.122530 -0.055684 -0.052125 -0.036367 0.088492 5.055791 6.843623 0.761869 -1.697149 4.139703 -0.520740 4.184046 0.000000 648 F 1.154331 16.994556 2.015968 -0.183801 13.679558 0.18327213E+03 0.33342839E+04 4.390218 4.069118 0.795710 2.490177 0.999078 18.825991 41.719627 0.993721 0.338794 -1.166762 0.015503 0.004183 0.017672 0.023878 -0.054328 0.040148 -0.038920 0.013830 -0.043782 -0.048676 -0.042810 0.091486 4.461388 4.977613 -1.145416 1.068418 4.663780 -1.019547 3.742771 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 The total net atomic charge of the unit cell is 0.000013 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= 107144 The rms potential error without charges in kcal/mol is= 2.32200 The rms potential error with partial charges in kcal/mol is= 0.99221 The RRMSE value at monopole order= 0.42731 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99822 The RRMSE value at monopole order with cloud penetration is= 0.42990 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56023 The RRMSE value at dipole order= 0.24127 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55466 The RRMSE value at dipole order with cloud penetration= 0.23887 ****************************************************** 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.