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-0.013412 6.516387 0.928529 -0.120602 C -2.025764 4.984088 4.612707 0.606524 C 18.104450 5.184975 4.649556 -0.084101 C 17.550004 5.574416 5.865972 -0.197086 C 17.278420 5.035128 3.507223 0.166651 C 17.792647 4.641146 2.141107 -0.500190 C 13.867226 5.850128 4.940897 0.609944 C 15.363390 5.657242 4.909805 -0.086339 C 15.924108 5.270612 3.686864 -0.200983 C 16.188555 5.823307 6.039855 0.169590 C 15.694223 6.260536 7.404820 -0.502210 C 10.875787 17.509814 0.589975 -0.119739 C 8.760310 16.352281 0.753111 -0.116960 C 10.825401 15.107602 0.928529 -0.122180 C 12.837709 16.639857 4.612707 0.606625 C 14.331495 16.438970 4.649556 -0.083833 C 14.885927 16.049514 5.865972 -0.194813 C 15.157538 16.588831 3.507223 0.165893 C 14.643328 16.982828 2.141107 -0.500730 C 18.568716 15.773814 4.940897 0.608492 C 17.072551 15.966700 4.909805 -0.088308 C 16.511848 16.353344 3.686864 -0.202873 C 16.247373 15.800621 6.039855 0.170335 C 16.741689 15.363376 7.404820 -0.500464 C -1.291878 5.469730 10.186186 -0.119745 C -0.134347 3.354253 10.349322 -0.117111 C 1.110330 5.419344 10.524740 -0.121601 C -0.421969 7.431652 14.208918 0.607180 C -0.221082 8.925438 14.245767 -0.082989 C 0.168359 9.479870 15.462183 -0.195141 C -0.370929 9.751481 13.103434 0.165305 C -0.764911 9.237271 11.737318 -0.500185 C 0.444071 13.162659 14.537108 0.610053 C 0.251185 11.666494 14.506016 -0.087416 C -0.135445 11.105791 13.283075 -0.190879 C 0.417250 10.841316 15.636066 0.169759 C 0.854479 11.335632 17.001031 -0.501620 C 12.103757 -5.469851 10.186186 -0.120453 C 10.946224 -3.354376 10.349322 -0.116387 C 9.701545 -5.419469 10.524740 -0.121108 C 11.233800 -7.431821 14.208918 0.607567 C 11.032913 12.698393 14.245767 -0.084242 C 10.643457 12.143947 15.462183 -0.194919 C 11.182774 11.872363 13.103434 0.166615 C 11.576771 12.386590 11.737318 -0.499884 C 10.367757 8.461169 14.537108 0.610679 C 10.560643 9.957333 14.506016 -0.087227 C 10.947287 10.518051 13.283075 -0.191098 C 10.394564 10.782498 15.636066 0.169314 C 9.957319 10.288166 17.001031 -0.501865 C 10.748099 -4.114293 18.602447 -0.119745 C -8.760424 -5.271824 18.439311 -0.117111 C 10.798485 -6.516501 18.263893 -0.121601 C 8.786177 -4.984202 14.579715 0.607180 C 7.292391 -5.185089 14.542866 -0.082989 C 6.737959 -5.574530 13.326450 -0.195141 C 6.466348 -5.035242 15.685199 0.165305 C 6.980558 -4.641260 17.051315 -0.500185 C 3.055170 -5.850242 14.251525 0.610053 C 4.551335 -5.657356 14.282617 -0.087416 C 5.112038 -5.270726 15.505558 -0.190879 C 5.376513 -5.823421 13.152567 0.169759 C 4.882197 -6.260650 11.787602 -0.501620 C 0.063680 4.114072 18.602447 -0.120453 C -2.051795 5.271605 18.439311 -0.116387 C 0.013298 6.516284 18.263893 -0.121108 C 2.025650 4.984029 14.579715 0.607567 C 3.519436 5.184916 14.542866 -0.084242 C 4.073882 5.574372 13.326450 -0.194919 C 4.345466 5.035055 15.685199 0.166615 C 3.831239 4.641058 17.051315 -0.499884 C 7.756660 5.850072 14.251525 0.610679 C 6.260496 5.657186 14.282617 -0.087228 C 5.699778 5.270542 15.505558 -0.191098 C 5.435331 5.823265 13.152567 0.169314 C 5.929663 6.260510 11.787602 -0.501865 C 9.520129 16.154156 9.006236 -0.119739 C 10.677662 -3.354367 8.843100 -0.116959 C 11.922341 16.204542 8.667682 -0.122180 C 10.390086 14.192234 4.983504 0.606625 C 10.590973 12.698448 4.946655 -0.083833 C 10.980429 12.144016 3.730239 -0.194814 C 10.441112 11.872405 6.088988 0.165893 C 10.047115 12.386615 7.455104 -0.500730 C 11.256129 8.461227 4.655314 0.608492 C 11.063243 9.957392 4.686406 -0.088308 C 10.676599 10.518095 5.909347 -0.202873 C 11.229322 10.782570 3.556356 0.170335 C 11.666567 10.288254 2.191391 -0.500464 C 1.291764 5.469737 9.006236 -0.121771 C 0.134233 3.354262 8.843100 -0.117741 C -1.110444 5.419355 8.667682 -0.120602 C 0.421855 7.431707 4.983504 0.606524 C 0.220968 8.925493 4.946655 -0.084101 C -0.168473 9.479939 3.730239 -0.197086 C 0.370815 9.751523 6.088988 0.166652 C 0.764797 9.237296 7.455104 -0.500190 C -0.444185 13.162717 4.655314 0.609944 C -0.251299 11.666553 4.686406 -0.086339 C 0.135331 11.105835 5.909347 -0.200983 C -0.417364 10.841388 3.556356 0.169590 C -0.854593 11.335720 2.191391 -0.502210 N 10.147604 5.585589 17.909601 -0.079167 N 0.664183 -5.585802 17.909601 -0.078139 N 10.991646 6.070240 8.313390 -0.079752 N -0.179745 15.553661 8.313390 -0.079373 N -0.664297 16.038297 1.282821 -0.079752 N 11.476282 5.585688 1.282821 -0.079373 N 0.179631 -6.070354 10.879032 -0.078139 N 10.632240 6.070225 10.879032 -0.079167 N 0.664282 5.226297 1.282821 -0.079167 N 10.147703 16.397688 1.282821 -0.078139 N -0.179760 4.741646 10.879032 -0.079752 N 10.991631 -4.741775 10.879032 -0.079373 N 11.476183 -5.226411 17.909601 -0.079752 N -0.664396 5.226198 17.909601 -0.079373 N 10.632255 16.882240 8.313390 -0.078140 N 0.179646 4.741661 8.313390 -0.079167 O 12.231739 5.517487 15.647198 -0.553069 O -2.449212 5.182113 13.164466 -0.548624 O 12.303976 6.272177 13.527587 -0.566558 O -2.517125 4.617714 15.347796 -0.570209 O -1.419925 -5.517673 15.647198 -0.552536 O 13.261056 -5.182270 13.164466 -0.547477 O -1.492136 -6.272338 13.527587 -0.566434 O -8.295058 -4.617896 15.347796 -0.569330 O 10.923544 3.986132 6.050987 -0.552907 O 10.588170 18.667113 3.568255 -0.548141 O 11.678234 3.913921 3.931376 -0.567418 O 10.023771 -2.889001 5.751585 -0.569772 O -0.111616 17.637796 6.050987 -0.554208 O 0.223787 2.956845 3.568255 -0.548850 O -0.866281 17.710033 3.931376 -0.566715 O 0.788161 2.888932 5.751585 -0.569724 O 1.419811 16.106399 3.545224 -0.552907 O 8.362830 16.441773 6.027956 -0.548141 O 1.492022 15.351709 5.664835 -0.567418 O 8.294944 17.006172 3.844626 -0.569772 O 9.392147 5.517559 3.545224 -0.554208 O 2.449098 5.182156 6.027956 -0.548850 O 9.319910 6.272224 5.664835 -0.566715 O 2.517011 4.617782 3.844626 -0.569724 O 0.111502 -3.986246 13.141435 -0.552536 O -0.223901 2.956773 15.624167 -0.547477 O 0.866167 -3.914035 15.261046 -0.566434 O -0.788275 2.888887 13.440837 -0.569330 O 10.700342 3.986090 13.141435 -0.553069 O 11.035716 -2.956959 15.624167 -0.548624 O 9.945652 3.913853 15.261046 -0.566558 O 11.600115 -2.889046 13.440837 -0.570209 O -1.419853 5.294399 3.545224 -0.553069 O 13.261098 5.629773 6.027956 -0.548624 O -1.492090 4.539709 5.664835 -0.566558 O 13.329011 6.194172 3.844626 -0.570209 O 12.231811 16.329559 3.545224 -0.552536 O -2.449170 15.994156 6.027956 -0.547477 O 12.304022 17.084224 5.664835 -0.566434 O 19.106944 15.429782 3.844626 -0.569330 O -0.111658 6.825754 13.141435 -0.552907 O 0.223716 -7.855227 15.624167 -0.548141 O -0.866348 6.897965 15.261046 -0.567418 O 0.788115 13.700887 13.440837 -0.569772 O 10.923502 -6.825910 13.141435 -0.554208 O 10.588099 7.855041 15.624167 -0.548850 O 11.678167 -6.898147 15.261046 -0.566715 O 10.023725 7.922954 13.440837 -0.569724 O 9.392075 -5.294513 15.647198 -0.552907 O 2.449056 -5.629887 13.164466 -0.548141 O 9.319864 -4.539823 13.527587 -0.567418 O 2.516942 -6.194286 15.347796 -0.569772 O 1.419739 5.294327 15.647198 -0.554208 O 8.362788 5.629730 13.164466 -0.548850 O 1.491976 4.539662 13.527587 -0.566715 O 8.294875 6.194104 15.347796 -0.569724 O 10.700384 14.798132 6.050987 -0.552536 O 11.035787 7.855113 3.568255 -0.547477 O 9.945719 14.725921 3.931376 -0.566434 O 11.600161 7.922999 5.751585 -0.569330 O 0.111544 6.825796 6.050987 -0.553069 O -0.223830 13.768845 3.568255 -0.548624 O 0.866234 6.898033 3.931376 -0.566558 O -0.788229 13.700932 5.751585 -0.570209 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 10.226868 5.863794 15.869254 0.828256 89.624545 0.17502416E+04 0.55009472E+05 17.639034 14.703646 0.322090 1.960478 0.995251 47.162199 129.770405 0.420710 0.463216 -1.097962 -0.008252 0.002914 -0.006475 0.010886 -0.000703 0.000851 0.020601 -0.005562 -0.328791 -0.112103 0.051979 0.060124 21.842512 20.777932 -0.177582 0.533662 20.403340 -1.095842 24.346264 0.000000 2 Zn 0.584943 -5.863982 15.869254 0.827430 89.700418 0.17521690E+04 0.55076905E+05 17.634996 14.700817 0.333240 1.963623 0.995196 47.156031 129.697680 0.421283 0.462528 -1.098536 0.008564 -0.003369 -0.007482 0.011860 0.000202 -0.000947 -0.021120 -0.005729 -0.331594 -0.113141 0.052395 0.060747 21.836299 20.767387 -0.175594 -0.537339 20.399081 1.099627 24.342429 0.000000 3 Zn 11.269851 5.991000 6.273043 0.827799 89.636017 0.17502876E+04 0.55010702E+05 17.638721 14.702830 0.323524 1.960864 0.995206 47.170426 129.788365 0.420770 0.463152 -1.098012 0.003218 0.008380 -0.007339 0.011595 0.000093 0.021024 -0.001833 0.006728 -0.330109 -0.112642 0.051673 0.060969 21.842150 20.400900 0.175530 -1.101562 20.779380 -0.537354 24.346172 0.000000 4 Zn -0.457925 15.632925 6.273043 0.828703 89.586535 0.17490932E+04 0.54964062E+05 17.633427 14.698670 0.320188 1.960122 0.995231 47.149628 129.722549 0.420790 0.463206 -1.097974 -0.002526 -0.007925 -0.006796 0.010741 0.000156 -0.021203 0.001090 0.005438 -0.331020 -0.112978 0.052458 0.060520 21.835135 20.390463 0.176942 1.100482 20.779526 0.538865 24.335415 0.000000 5 Zn -0.585057 15.760092 3.323168 0.827799 89.636017 0.17502876E+04 0.55010702E+05 17.638721 14.702831 0.323524 1.960864 0.995206 47.170426 129.788365 0.420770 0.463152 -1.098012 -0.008380 -0.003218 0.007339 0.011595 0.000093 -0.001833 0.021024 -0.006728 -0.330109 -0.112642 0.051673 0.060969 21.842150 20.779379 0.175530 -0.537354 20.400900 -1.101561 24.346172 0.000000 6 Zn 11.397018 5.863868 3.323168 0.828703 89.586535 0.17490932E+04 0.54964062E+05 17.633427 14.698670 0.320188 1.960122 0.995231 47.149628 129.722549 0.420790 0.463206 -1.097974 0.007925 0.002526 0.006796 0.010741 0.000156 0.001090 -0.021203 -0.005438 -0.331020 -0.112978 0.052458 0.060520 21.835135 20.779526 0.176942 0.538865 20.390463 1.100482 24.335416 0.000000 7 Zn 0.457811 -5.991114 12.919379 0.827430 89.700419 0.17521690E+04 0.55076906E+05 17.634996 14.700817 0.333240 1.963623 0.995196 47.156031 129.697681 0.421283 0.462528 -1.098536 0.003369 -0.008564 0.007482 0.011860 0.000202 -0.021120 -0.000947 0.005729 -0.331594 -0.113141 0.052395 0.060747 21.836299 20.399082 -0.175594 1.099627 20.767386 -0.537339 24.342429 0.000000 8 Zn 10.354035 5.990961 12.919379 0.828256 89.624547 0.17502417E+04 0.55009473E+05 17.639034 14.703646 0.322090 1.960478 0.995251 47.162199 129.770404 0.420710 0.463216 -1.097962 -0.002914 0.008252 0.006475 0.010886 -0.000703 0.020601 0.000851 0.005562 -0.328791 -0.112103 0.051979 0.060124 21.842512 20.403341 -0.177582 -1.095842 20.777932 0.533662 24.346264 0.000000 9 Zn 0.585018 4.948092 3.323168 0.828256 89.624547 0.17502417E+04 0.55009473E+05 17.639034 14.703646 0.322090 1.960478 0.995251 47.162199 129.770404 0.420710 0.463216 -1.097962 0.008252 -0.002914 0.006475 0.010886 -0.000703 0.000851 0.020601 -0.005562 -0.328791 -0.112103 0.051979 0.060124 21.842512 20.777932 -0.177582 0.533662 20.403340 -1.095842 24.346264 0.000000 10 Zn 10.226943 16.675868 3.323168 0.827430 89.700419 0.17521690E+04 0.55076906E+05 17.634996 14.700817 0.333240 1.963623 0.995196 47.156031 129.697681 0.421283 0.462528 -1.098536 -0.008564 0.003369 0.007482 0.011860 0.000202 -0.000947 -0.021120 -0.005729 -0.331595 -0.113141 0.052395 0.060747 21.836299 20.767387 -0.175595 -0.537339 20.399082 1.099627 24.342429 0.000000 11 Zn -0.457965 4.820886 12.919379 0.827799 89.636017 0.17502876E+04 0.55010702E+05 17.638721 14.702831 0.323524 1.960864 0.995206 47.170426 129.788365 0.420770 0.463152 -1.098012 -0.003218 -0.008380 0.007339 0.011595 0.000093 0.021024 -0.001833 0.006728 -0.330109 -0.112642 0.051673 0.060969 21.842150 20.400900 0.175530 -1.101561 20.779379 -0.537354 24.346172 0.000000 12 Zn 11.269811 -4.821039 12.919379 0.828703 89.586535 0.17490932E+04 0.54964062E+05 17.633427 14.698670 0.320188 1.960122 0.995231 47.149628 129.722549 0.420790 0.463206 -1.097974 0.002526 0.007925 0.006796 0.010741 0.000156 -0.021203 0.001090 0.005438 -0.331020 -0.112978 0.052458 0.060520 21.835135 20.390462 0.176942 1.100482 20.779526 0.538865 24.335416 0.000000 13 Zn 11.396943 -4.948206 15.869254 0.827799 89.636016 0.17502875E+04 0.55010701E+05 17.638721 14.702831 0.323524 1.960864 0.995206 47.170426 129.788366 0.420770 0.463152 -1.098012 0.008380 0.003218 -0.007339 0.011595 0.000093 -0.001833 0.021024 -0.006728 -0.330109 -0.112642 0.051673 0.060969 21.842150 20.779379 0.175530 -0.537354 20.400900 -1.101561 24.346172 0.000000 14 Zn -0.585132 4.948018 15.869254 0.828703 89.586530 0.17490931E+04 0.54964058E+05 17.633427 14.698670 0.320188 1.960122 0.995231 47.149627 129.722549 0.420790 0.463206 -1.097974 -0.007925 -0.002526 -0.006796 0.010741 0.000156 0.001090 -0.021203 -0.005438 -0.331020 -0.112978 0.052458 0.060520 21.835135 20.779526 0.176942 0.538865 20.390462 1.100482 24.335416 0.000000 15 Zn 10.354075 16.803000 6.273043 0.827430 89.700419 0.17521690E+04 0.55076905E+05 17.634996 14.700817 0.333240 1.963623 0.995196 47.156031 129.697680 0.421283 0.462528 -1.098536 -0.003369 0.008564 -0.007482 0.011860 0.000202 -0.021120 -0.000947 0.005729 -0.331595 -0.113141 0.052395 0.060747 21.836299 20.399082 -0.175595 1.099627 20.767387 -0.537339 24.342429 0.000000 16 Zn 0.457851 4.820925 6.273043 0.828256 89.624546 0.17502416E+04 0.55009473E+05 17.639034 14.703646 0.322090 1.960478 0.995251 47.162199 129.770406 0.420710 0.463216 -1.097962 0.002914 -0.008252 -0.006475 0.010886 -0.000703 0.020601 0.000851 0.005562 -0.328791 -0.112103 0.051979 0.060124 21.842512 20.403340 -0.177582 -1.095842 20.777932 0.533661 24.346264 0.000000 17 H 10.463745 7.563966 18.359471 0.112931 1.039725 0.77253556E+01 0.74884789E+02 1.671138 1.601067 -0.894686 2.444789 0.997954 3.474962 9.542393 0.507808 1.244318 -0.716754 -0.014124 0.030340 -0.005328 0.033888 -0.004270 0.006129 0.003506 -0.005827 -0.016140 -0.011136 0.003270 0.007866 1.720806 1.416293 -0.247965 0.103293 2.132330 -0.327300 1.613795 0.000000 18 H -9.804430 6.711981 18.301894 0.114972 1.070376 0.81981503E+01 0.80892019E+02 1.730240 1.672327 -0.852513 2.470049 0.997942 3.501035 9.792513 0.485242 1.279257 -0.709738 0.033125 0.001512 -0.006962 0.033883 0.004984 -0.000061 0.005722 0.008957 -0.013602 -0.009875 0.000475 0.009400 1.769498 2.170224 0.010363 -0.360332 1.435412 -0.023318 1.702857 0.000000 19 H 8.253774 4.826370 17.975622 0.114759 1.162859 0.89785615E+01 0.89501976E+02 1.752367 1.692179 -0.709796 2.536873 0.999472 3.345730 9.029172 0.513763 1.195962 -0.730878 -0.017599 -0.027497 -0.015046 0.035947 0.006935 -0.002309 0.008668 -0.000438 -0.008695 -0.012436 0.001868 0.010568 1.790709 1.819744 0.277219 0.334892 1.693781 0.287740 1.858604 0.000000 20 H 8.309995 6.402758 18.259670 0.115043 1.171834 0.92612422E+01 0.92697415E+02 1.741625 1.705519 -0.698612 2.542784 0.999633 3.288017 8.785643 0.519556 1.177809 -0.736374 -0.017028 0.031226 -0.004115 0.035805 -0.006109 -0.005356 -0.003667 -0.002966 -0.025521 -0.012516 0.001965 0.010551 1.754094 1.711520 -0.299723 0.142960 1.920661 -0.188693 1.630102 0.000000 21 H -9.877950 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7.353378 0.109059 2.076753 0.996927 28.211332 75.250407 0.693709 0.362792 -1.133051 0.000810 -0.001087 0.027269 0.027303 0.014794 -0.011082 0.070482 0.079456 -0.012555 -0.095830 0.044270 0.051560 10.652306 6.217332 1.596275 1.212487 14.743936 4.832515 10.995651 0.000000 513 O 9.392075 -5.294513 15.647198 -0.552907 38.430233 0.58613652E+03 0.14420923E+05 9.147012 7.563436 0.057390 2.072975 0.994959 27.887695 74.545705 0.680207 0.365991 -1.131712 -0.002222 0.010747 -0.024109 0.026489 -0.033018 0.052514 0.017494 -0.030634 -0.010891 -0.075555 0.026958 0.048597 10.719794 14.326964 -0.766917 4.731245 6.027042 -0.969489 11.805376 -0.000000 514 O 2.449056 -5.629887 13.164466 -0.548141 37.842994 0.56697583E+03 0.13833741E+05 9.055585 7.426106 0.087755 2.083534 0.995406 27.734124 73.821039 0.688243 0.364745 -1.132706 0.001866 -0.008352 0.025329 0.026736 -0.023536 0.055002 0.018176 -0.039195 -0.024639 -0.075789 0.031875 0.043914 10.721959 15.334140 -0.481959 4.605917 5.722853 -0.547546 11.108886 -0.000000 515 O 9.319864 -4.539823 13.527587 -0.567418 37.297618 0.56689892E+03 0.13859046E+05 8.979480 7.444695 0.118756 2.081881 0.996604 28.271605 75.818568 0.683375 0.366623 -1.128995 -0.000218 -0.001150 0.023447 0.023476 0.023477 -0.068774 0.013222 -0.088073 0.001783 -0.099234 0.046466 0.052767 10.463429 13.265896 2.046501 -4.722021 6.683102 -1.671550 11.441289 0.000000 516 O 2.516942 -6.194286 15.347796 -0.569772 37.577641 0.55921286E+03 0.13611970E+05 9.002514 7.356827 0.105772 2.075752 0.996935 28.213511 75.271048 0.693309 0.362940 -1.132896 -0.000658 0.001042 -0.026979 0.027007 0.015179 -0.071168 0.010543 -0.079071 -0.014441 -0.096408 0.044209 0.052199 10.657113 14.751996 1.597738 -4.833719 6.219894 -1.212876 10.999449 0.000000 517 O 1.419739 5.294327 15.647198 -0.554208 38.481232 0.58704938E+03 0.14448829E+05 9.154280 7.568459 0.052722 2.071111 0.995067 27.909919 74.616249 0.680106 0.365908 -1.131790 0.002319 -0.009724 -0.023475 0.025514 -0.033096 -0.052559 -0.018433 -0.031186 -0.010188 -0.076141 0.028003 0.048138 10.729848 14.344098 -0.767027 -4.737250 6.030922 0.970046 11.814524 -0.000000 518 O 8.362788 5.629730 13.164466 -0.548850 37.836430 0.56688923E+03 0.13830690E+05 9.053219 7.424390 0.089502 2.084046 0.995453 27.733779 73.810472 0.688503 0.364632 -1.132827 -0.001600 0.007897 0.024796 0.026072 -0.023838 -0.055406 -0.018474 -0.039396 -0.024117 -0.076410 0.032121 0.044289 10.719239 15.330923 -0.483398 -4.603333 5.721570 0.547550 11.105224 -0.000000 519 O 1.491976 4.539662 13.527587 -0.566715 37.297763 0.56686008E+03 0.13857838E+05 8.980045 7.444688 0.117083 2.081390 0.996527 28.267050 75.805284 0.683342 0.366647 -1.128978 -0.000216 0.001360 0.023953 0.023992 0.023737 0.069508 -0.012773 -0.087882 0.001260 -0.099829 0.046106 0.053722 10.465144 13.270225 2.047886 4.724028 6.683575 1.672183 11.441633 0.000000 520 O 8.294875 6.194104 15.347796 -0.569724 37.560940 0.55891784E+03 0.13602520E+05 8.998286 7.353378 0.109059 2.076753 0.996927 28.211332 75.250407 0.693709 0.362792 -1.133051 0.001087 -0.000810 -0.027269 0.027303 0.014794 0.070482 -0.011082 -0.079456 -0.012555 -0.095830 0.044270 0.051560 10.652306 14.743936 1.596275 4.832515 6.217332 1.212487 10.995651 0.000000 521 O 10.700384 14.798132 6.050987 -0.552536 38.340544 0.58446886E+03 0.14367663E+05 9.127501 7.548114 0.064166 2.075257 0.995138 27.862920 74.414121 0.681608 0.365550 -1.132210 -0.010329 -0.002012 -0.024115 0.026311 0.033121 -0.017832 0.052450 0.030230 -0.010871 -0.075630 0.027121 0.048509 10.696035 6.015470 0.765805 0.967332 14.292448 4.720401 11.780186 -0.000000 522 O 11.035787 7.855113 3.568255 -0.547477 37.798889 0.56610171E+03 0.13806479E+05 9.046036 7.418650 0.092401 2.085179 0.995481 27.719040 73.754436 0.688860 0.364575 -1.132888 0.008169 0.002185 0.025811 0.027161 0.023673 -0.018340 0.055107 0.039456 -0.024075 -0.076030 0.032049 0.043981 10.709395 5.717034 0.481141 0.546781 15.312181 4.602059 11.098970 -0.000000 523 O 9.945719 14.725921 3.931376 -0.566434 37.257132 0.56610970E+03 0.13834688E+05 8.973122 7.438858 0.116230 2.081188 0.996565 28.258081 75.764064 0.683745 0.366558 -1.129065 0.001373 -0.000182 0.024192 0.024232 -0.023743 -0.012945 -0.069496 0.087339 0.003423 -0.099696 0.046038 0.053658 10.457075 6.678060 -2.044984 1.670390 13.258613 -4.721943 11.434554 0.000000 524 O 11.600161 7.922999 5.751585 -0.569330 37.624255 0.55991922E+03 0.13633406E+05 9.007081 7.360312 0.107168 2.075573 0.997039 28.231390 75.329399 0.693312 0.362826 -1.132990 -0.000221 -0.001508 -0.028228 0.028269 -0.013100 -0.009378 -0.073652 0.080991 -0.012585 -0.098740 0.044361 0.054379 10.663589 6.222642 -1.600905 1.212570 14.767059 -4.834949 11.001065 0.000000 525 O 0.111544 6.825796 6.050987 -0.553069 38.453117 0.58650684E+03 0.14432394E+05 9.150960 7.565858 0.054820 2.071946 0.995015 27.895164 74.573127 0.680090 0.365995 -1.131703 0.010201 0.002122 -0.024358 0.026493 0.032710 0.017743 -0.052596 0.031642 -0.008445 -0.075724 0.027526 0.048198 10.726132 6.029451 0.767405 -0.969141 14.339335 -4.735664 11.809611 -0.000000 526 O -0.223830 13.768845 3.568255 -0.548624 37.855903 0.56718542E+03 0.13839969E+05 9.056150 7.426567 0.087076 2.083251 0.995465 27.740620 73.838422 0.688357 0.364655 -1.132789 -0.008026 -0.002075 0.025080 0.026415 0.023589 0.018449 -0.055630 0.040049 -0.023517 -0.076614 0.032289 0.044326 10.722524 5.722857 0.481312 -0.547524 15.334962 -4.606746 11.109752 -0.000000 527 O 0.866234 6.898033 3.931376 -0.566558 37.277333 0.56648948E+03 0.13846226E+05 8.975825 7.441091 0.113689 2.080032 0.996575 28.266082 75.790546 0.683682 0.366533 -1.129090 -0.001732 -0.000326 0.024362 0.024426 -0.023471 0.012424 0.069121 0.088216 0.002960 -0.099429 0.045874 0.053555 10.460523 6.679879 -2.045892 -1.670834 13.263822 4.722166 11.437869 0.000000 528 O -0.788229 13.700932 5.751585 -0.570209 37.671484 0.56078411E+03 0.13660228E+05 9.016449 7.367210 0.105427 2.074834 0.996980 28.246808 75.395345 0.692791 0.362946 -1.132855 0.000296 0.001804 -0.027963 0.028022 -0.013410 0.008927 0.072862 0.081588 -0.012570 -0.098150 0.044525 0.053625 10.675861 6.228531 -1.602474 -1.214093 14.785833 4.840920 11.013218 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000033 The total net atomic charge of the unit cell is 0.000010 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= 695656 The rms potential error without charges in kcal/mol is= 5.38461 The rms potential error with partial charges in kcal/mol is= 0.40102 The RRMSE value at monopole order= 0.07448 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39854 The RRMSE value at monopole order with cloud penetration is= 0.07401 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22526 The RRMSE value at dipole order= 0.04183 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21980 The RRMSE value at dipole order with cloud penetration= 0.04082 ****************************************************** 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.