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7.076419 -0.014606 C 8.520343 13.005366 7.277992 -0.163708 C 7.924842 11.685236 7.445969 0.085893 C 8.712835 10.558594 7.699462 -0.149087 C 8.144718 9.338882 7.907143 -0.115492 C 8.324863 15.447240 6.938983 0.603197 C 4.755666 5.361346 5.692898 0.598144 C 4.533198 5.211943 4.223862 -0.029375 C 3.263038 5.513198 3.686335 -0.129414 C 2.974770 5.290318 2.388330 -0.143043 C 3.944010 4.734345 1.517903 0.083564 C 3.661456 4.420845 0.186302 -0.169269 C 4.593573 3.823235 29.921312 -0.014046 C 5.805255 3.534227 30.437460 -0.114231 C 6.185041 3.823235 1.212490 -0.140201 C 5.219130 4.398802 2.076808 0.087512 C 5.491667 4.687810 3.411463 -0.149849 C 4.177448 3.401969 28.528628 0.568185 C 5.421004 5.755671 10.744429 0.603482 C 5.781670 6.159792 12.164600 -0.032344 C 5.000927 7.048859 12.860941 -0.160681 C 5.368805 7.462778 14.140622 0.083059 C 4.672678 8.457162 14.870559 -0.137874 C 5.089357 8.849037 16.107482 -0.116443 C 6.229393 8.322455 16.678604 -0.021518 C 6.986914 7.406446 16.028074 -0.183777 C 6.561481 6.955789 14.730069 0.085027 C 7.331328 6.039780 13.990970 -0.148661 C 6.951292 5.633209 12.741830 -0.126857 C 6.825069 8.831893 18.037692 0.577891 C 7.809101 23.715812 4.498733 0.612836 C -3.027067 23.752550 4.376568 -0.043868 C 1.204554 0.416368 4.526221 -0.151452 C 2.685429 0.413918 4.440705 0.090832 C 3.365615 1.557705 4.630061 -0.131802 C 4.735927 1.518517 4.605628 -0.102782 C 5.439150 0.262067 4.431543 -0.034350 C 1.211012 23.642335 4.254403 -0.148246 C -0.292406 23.647234 4.226916 0.084056 C -0.989820 22.469158 4.071155 -0.126578 C -2.332658 22.505896 4.104751 -0.099000 C 6.908391 0.271864 4.529275 0.612703 C 8.512911 8.983744 21.846192 -0.034905 C 7.318107 7.477473 23.336607 -0.039592 C 8.484526 9.427054 24.234522 -0.030762 C 6.111932 8.929862 21.861463 -0.035954 C 7.273281 10.837805 22.762431 -0.033701 C 6.146417 9.373171 24.216197 -0.032367 C 2.403221 4.171024 24.842293 -0.036962 C 2.646756 4.396353 22.453964 -0.028311 C 3.693033 5.983448 23.913838 -0.033167 C 3.722402 2.576581 23.580938 -0.031757 C 4.799977 4.220009 25.056083 -0.030692 C 4.990719 4.401251 22.686078 -0.032611 C 10.585587 4.413497 23.278579 0.596182 C 9.967047 3.056628 23.083115 -0.018425 C 10.766474 1.944682 22.863217 -0.160617 C 10.213705 0.695579 22.673861 0.094830 C 7.439182 24.031761 22.453964 -0.150359 C 6.871774 22.807151 22.304311 -0.118643 C 5.473087 22.667545 22.347069 -0.014606 C 4.655738 23.732956 22.548642 -0.163708 C 8.794585 0.560872 22.716619 0.085893 C 8.006592 1.687514 22.970112 -0.149087 C 8.574709 2.907226 23.177793 -0.115492 C 4.851218 21.291082 22.209633 0.603197 C -0.363639 6.884762 20.963548 0.598144 C -0.141171 7.034164 19.494512 -0.029375 C 1.128989 6.732910 18.956985 -0.129414 C 1.417257 6.955789 17.658980 -0.143043 C 0.448017 7.511762 16.788553 0.083564 C 0.730571 7.825263 15.456952 -0.169269 C -0.201546 8.422873 14.650662 -0.014046 C 10.914172 8.711881 15.166810 -0.114231 C 10.534386 8.422873 16.483140 -0.140201 C -0.827103 7.847306 17.347458 0.087512 C -1.099640 7.558298 18.682113 -0.149849 C 0.214579 8.844139 13.257978 0.568185 C 11.298423 6.490437 26.015079 0.603482 C 10.937757 6.086315 27.435250 -0.032344 C -0.608900 5.197248 28.131591 -0.160681 C 11.350622 4.783330 29.411272 0.083059 C -0.280651 3.788946 30.141209 -0.137874 C 11.630070 3.397070 0.836832 -0.116443 C 10.490034 3.923653 1.407954 -0.021518 C 9.732513 4.839662 0.757424 -0.183777 C 10.157946 5.290318 30.000719 0.085027 C 9.388099 6.206327 29.261620 -0.148661 C 9.768135 6.612898 28.012480 -0.126857 C 9.894358 3.414215 2.767042 0.577891 C 5.366980 13.022511 19.769383 0.612836 C 3.875748 12.985772 19.647218 -0.043868 C 3.187473 11.829740 19.796871 -0.151452 C 1.706598 11.832189 19.711355 0.090832 C 1.026412 10.688403 19.900711 -0.131802 C -0.343900 10.727590 19.876278 -0.102782 C -1.047123 11.984041 19.702193 -0.034350 C -0.362331 13.095987 19.525053 -0.148246 C 1.141087 13.091089 19.497566 0.084056 C 1.838501 14.269164 19.341805 -0.126578 C 3.181339 14.232426 19.375401 -0.099000 C 9.811036 11.974244 19.799925 0.612703 N 0.611032 20.580808 22.618887 -0.156044 N -0.643942 22.055240 24.139844 -0.161557 N -1.836990 20.553867 22.621941 -0.183588 N -0.647303 22.478955 21.720973 -0.178108 N 6.863095 17.379676 22.096631 -0.151003 N 8.010395 15.584396 20.917736 -0.169050 N 8.223111 15.809725 23.330499 -0.194299 N 9.298266 17.401719 21.855354 -0.185618 N 0.237649 16.157514 7.348237 -0.156044 N 1.492623 14.683083 8.869194 -0.161557 N 2.685671 16.184456 7.351291 -0.183588 N 1.495984 14.259368 6.450323 -0.178108 N 6.312986 19.358647 6.825981 -0.151003 N 5.165686 21.153926 5.647086 -0.169050 N 4.952970 20.928598 8.059849 -0.194299 N 3.877815 19.336604 6.584704 -0.185618 N 8.173022 3.911407 7.922413 -0.156044 N 9.427996 2.436975 6.401456 -0.161557 N 10.621044 3.938348 7.919359 -0.183588 N 9.431357 2.013260 8.820327 -0.178108 N 1.920959 7.112539 8.444669 -0.151003 N 0.773659 8.907819 9.623564 -0.169050 N 0.560943 8.682490 7.210801 -0.194299 N -0.514212 7.090496 8.685946 -0.185618 N 8.546405 8.334701 23.193063 -0.156044 N 7.291431 9.809132 21.672106 -0.161557 N 6.098383 8.307759 23.190009 -0.183588 N 7.288070 10.232847 24.090977 -0.178108 N 2.471068 5.133568 23.715319 -0.151003 N 3.618368 3.338289 24.894214 -0.169050 N 3.831084 3.563617 22.481451 -0.194299 N 4.906239 5.155611 23.956596 -0.185618 O 3.907534 16.745327 22.551696 -0.562665 O 1.850027 17.631946 22.368448 -0.553269 O -0.782613 8.937209 23.364095 -0.577031 O 1.205986 8.109372 23.944379 -0.543848 O 5.027714 18.810021 24.133735 -0.569244 O 2.865396 19.321908 24.410134 -0.549313 O 3.752645 21.727044 2.669310 -0.565048 O 5.692962 20.730211 2.461629 -0.554947 O 4.436998 18.266294 20.248882 -0.554895 O 2.569575 19.483557 20.392426 -0.557826 O 1.088165 16.243237 11.947757 -0.535238 O 2.541759 14.597360 12.121842 -0.574224 O 1.527037 1.800178 26.479307 -0.503289 O -1.979898 24.310973 25.471444 -0.592191 O 1.301109 23.113303 26.228868 -0.517526 O 4.800684 0.764157 25.679125 -0.589090 O 9.268547 19.992995 7.281046 -0.562665 O -1.001346 19.106377 7.097798 -0.553269 O 5.174640 3.308898 8.093445 -0.577031 O 3.186041 4.136735 8.673729 -0.543848 O 8.148367 17.928301 8.863085 -0.569244 O -2.016715 17.416414 9.139484 -0.549313 O 9.423436 15.011279 17.939960 -0.565048 O 7.483119 16.008112 17.732279 -0.554947 O 8.739083 18.472029 4.978232 -0.554895 O -1.720894 17.254765 5.121776 -0.557826 O -0.239484 20.495086 27.218407 -0.535238 O -1.693078 22.140962 27.392492 -0.574224 O 2.864990 10.445930 11.208657 -0.503289 O 2.828579 12.427350 10.200794 -0.592191 O -0.452428 13.625019 10.958218 -0.517526 O -0.408657 11.481950 10.408475 -0.589090 O 4.876520 7.746888 7.989604 -0.562665 O 6.934027 6.860269 8.172852 -0.553269 O 9.566667 15.555006 7.177205 -0.577031 O 7.578068 16.382843 6.596921 -0.543848 O 3.756340 5.682194 6.407565 -0.569244 O 5.918658 5.170307 6.131166 -0.549313 O 5.031409 2.765171 27.871990 -0.565048 O 3.091092 3.762004 28.079671 -0.554947 O 4.347056 6.225921 10.292418 -0.554895 O 6.214479 5.008658 10.148874 -0.557826 O 7.695889 8.248978 18.593543 -0.535238 O 6.242295 9.894855 18.419458 -0.574224 O 7.257017 22.692037 4.061993 -0.503289 O 10.763952 0.181242 5.069856 -0.592191 O 7.482945 1.378912 4.312432 -0.517526 O 3.983370 23.728058 4.862175 -0.589090 O -0.484493 4.499220 23.260254 -0.562665 O 9.785400 5.385838 23.443502 -0.553269 O 3.609414 21.183317 22.447855 -0.577031 O 5.598013 20.355480 21.867571 -0.543848 O 0.635687 6.563914 21.678215 -0.569244 O 10.800769 7.075801 21.401816 -0.549313 O -0.639382 9.480936 12.601340 -0.565048 O 1.300935 8.484103 12.809021 -0.554947 O 0.044971 6.020186 25.563068 -0.554895 O 10.504948 7.237450 25.419524 -0.557826 O 9.023538 3.997129 3.322893 -0.535238 O 10.477132 2.351253 3.148808 -0.574224 O 5.919064 14.046285 19.332643 -0.503289 O 5.955475 12.064865 20.340506 -0.592191 O 9.236482 10.867196 19.583082 -0.517526 O 9.192711 13.010265 20.132825 -0.589090 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 2.398456 19.561197 22.425255 0.839040 91.712218 0.17496254E+04 0.54894411E+05 17.713984 14.570466 0.356432 1.973462 0.995258 46.738668 127.800877 0.429032 0.455023 -1.104697 -0.012828 0.001112 0.000773 0.012899 0.064985 0.011354 -0.007732 -0.092138 0.153253 -0.106381 0.051300 0.055082 23.079915 21.391961 -1.450298 -0.561700 27.758838 7.315756 20.088946 -0.000000 2 Zn 5.073462 18.408594 22.161073 0.840505 92.965313 0.17822517E+04 0.56127996E+05 17.728298 14.591395 0.350561 1.973118 0.995016 46.640452 127.408241 0.434150 0.447977 -1.109982 0.010204 -0.001414 -0.001703 0.010442 0.067461 0.000989 -0.003018 -0.097787 0.160293 -0.110063 0.052298 0.057765 23.107499 21.639762 -1.983424 -0.327215 26.783442 7.466114 20.899293 -0.000000 3 Zn -0.647201 22.970759 26.041345 0.829536 87.240559 0.18970658E+04 0.60687358E+05 16.207304 14.354371 0.290801 1.942717 0.998112 47.433129 130.619285 0.470081 0.407303 -1.136642 -0.014410 0.026344 0.052359 0.060358 -0.034830 0.020928 -0.026900 0.052174 -0.082513 -0.048187 -0.019279 0.067466 18.858591 21.833703 0.084918 -2.066752 16.769598 -1.129497 17.972473 -0.000000 4 Zn 5.286015 22.499283 3.981669 0.833266 85.275371 0.18915143E+04 0.60442525E+05 16.028635 14.365836 0.454397 1.986021 0.998115 47.469314 130.484592 0.468478 0.409151 -1.135787 -0.006255 0.049562 -0.068873 0.085083 -0.027339 -0.030298 -0.001473 0.039766 0.074887 -0.049776 -0.001034 0.050811 18.638052 21.073227 0.218624 2.120016 17.554156 1.391749 17.286773 -0.000000 5 Zn -1.549775 17.177125 7.154605 0.839040 91.712228 0.17496255E+04 0.54894416E+05 17.713985 14.570466 0.356432 1.973462 0.995258 46.738669 127.800877 0.429032 0.455023 -1.104697 0.012828 -0.001112 0.000773 0.012899 0.064985 -0.011354 0.007732 -0.092138 0.153253 -0.106381 0.051300 0.055082 23.079916 21.391970 -1.450295 0.561700 27.758832 -7.315756 20.088947 -0.000000 6 Zn 8.102619 18.329729 6.890423 0.840505 92.965323 0.17822516E+04 0.56127996E+05 17.728299 14.591395 0.350562 1.973118 0.995016 46.640452 127.408241 0.434150 0.447977 -1.109982 -0.010204 0.001414 -0.001703 0.010442 0.067461 -0.000989 0.003018 -0.097787 0.160293 -0.110063 0.052298 0.057765 23.107501 21.639766 -1.983420 0.327216 26.783448 -7.466115 20.899290 -0.000000 7 Zn 1.495882 13.767564 10.770695 0.829536 87.240555 0.18970656E+04 0.60687350E+05 16.207304 14.354370 0.290801 1.942717 0.998112 47.433129 130.619284 0.470081 0.407303 -1.136642 0.014410 -0.026344 0.052359 0.060358 -0.034830 -0.020928 0.026900 0.052174 -0.082513 -0.048187 -0.019279 0.067466 18.858590 21.833697 0.084923 2.066754 16.769595 1.129500 17.972479 -0.000000 8 Zn 7.890066 14.239039 19.252319 0.833266 85.275374 0.18915142E+04 0.60442523E+05 16.028635 14.365836 0.454397 1.986021 0.998115 47.469314 130.484592 0.468478 0.409151 -1.135787 0.006255 -0.049562 -0.068873 0.085083 -0.027339 0.030298 0.001473 0.039766 0.074887 -0.049776 -0.001034 0.050811 18.638053 21.073236 0.218623 -2.120013 17.554155 -1.391749 17.286768 -0.000000 9 Zn 6.385598 4.931018 8.116045 0.839040 91.712223 0.17496255E+04 0.54894415E+05 17.713984 14.570466 0.356432 1.973462 0.995258 46.738669 127.800877 0.429032 0.455023 -1.104697 0.012828 -0.001112 -0.000773 0.012899 0.064985 0.011354 -0.007732 -0.092138 0.153253 -0.106382 0.051300 0.055082 23.079915 21.391961 -1.450298 -0.561700 27.758838 7.315755 20.088946 -0.000000 10 Zn 3.710592 6.083621 8.380227 0.840505 92.965313 0.17822517E+04 0.56127996E+05 17.728298 14.591395 0.350561 1.973118 0.995016 46.640452 127.408241 0.434150 0.447977 -1.109982 -0.010204 0.001414 0.001703 0.010442 0.067461 0.000989 -0.003018 -0.097787 0.160293 -0.110063 0.052298 0.057765 23.107499 21.639762 -1.983423 -0.327215 26.783442 7.466114 20.899293 -0.000000 11 Zn 9.431255 1.521456 4.499955 0.829536 87.240559 0.18970658E+04 0.60687358E+05 16.207304 14.354371 0.290801 1.942717 0.998112 47.433129 130.619285 0.470081 0.407303 -1.136642 0.014410 -0.026344 -0.052359 0.060358 -0.034830 0.020928 -0.026900 0.052174 -0.082513 -0.048187 -0.019279 0.067466 18.858591 21.833703 0.084918 -2.066752 16.769598 -1.129497 17.972473 -0.000000 12 Zn 3.498039 1.992932 26.559631 0.833266 85.275372 0.18915143E+04 0.60442526E+05 16.028635 14.365836 0.454397 1.986021 0.998115 47.469314 130.484593 0.468478 0.409151 -1.135787 0.006255 -0.049562 0.068873 0.085083 -0.027339 -0.030298 -0.001473 0.039766 0.074887 -0.049776 -0.001034 0.050811 18.638052 21.073228 0.218624 2.120016 17.554156 1.391749 17.286773 -0.000000 13 Zn 10.333829 7.315090 23.386695 0.839040 91.712225 0.17496254E+04 0.54894413E+05 17.713985 14.570466 0.356432 1.973462 0.995258 46.738668 127.800876 0.429032 0.455023 -1.104697 -0.012828 0.001112 -0.000773 0.012899 0.064985 -0.011354 0.007732 -0.092138 0.153253 -0.106382 0.051300 0.055082 23.079916 21.391970 -1.450295 0.561700 27.758832 -7.315756 20.088947 -0.000000 14 Zn 0.681435 6.162486 23.650877 0.840505 92.965322 0.17822516E+04 0.56127995E+05 17.728299 14.591395 0.350561 1.973118 0.995016 46.640452 127.408241 0.434150 0.447977 -1.109982 0.010204 -0.001414 0.001703 0.010442 0.067461 -0.000989 0.003018 -0.097787 0.160293 -0.110063 0.052298 0.057765 23.107501 21.639766 -1.983420 0.327216 26.783447 -7.466115 20.899290 -0.000000 15 Zn 7.288172 10.724651 19.770605 0.829536 87.240556 0.18970657E+04 0.60687351E+05 16.207304 14.354371 0.290801 1.942717 0.998112 47.433129 130.619285 0.470081 0.407303 -1.136642 -0.014410 0.026344 -0.052359 0.060358 -0.034830 -0.020928 0.026900 0.052174 -0.082513 -0.048187 -0.019279 0.067466 18.858591 21.833697 0.084923 2.066754 16.769595 1.129500 17.972480 -0.000000 16 Zn 0.893988 10.253176 11.288981 0.833266 85.275373 0.18915142E+04 0.60442523E+05 16.028635 14.365836 0.454397 1.986021 0.998115 47.469314 130.484592 0.468478 0.409151 -1.135787 -0.006255 0.049562 0.068873 0.085083 -0.027339 0.030298 0.001473 0.039766 0.074887 -0.049776 -0.001034 0.050811 18.638053 21.073236 0.218623 -2.120013 17.554155 -1.391749 17.286768 -0.000000 17 H 0.605792 20.531824 24.668208 0.121990 1.137221 0.91957557E+01 0.94519353E+02 1.878603 1.832086 -1.350662 2.242394 0.992611 3.868258 11.489935 0.435349 1.368785 -0.689411 0.006279 -0.032525 0.031552 0.045747 0.001021 0.004553 -0.007396 -0.019076 -0.001043 -0.012032 -0.001664 0.013695 1.904925 1.755769 -0.091085 0.099710 1.894955 -0.277710 2.064052 0.000000 18 H 1.378498 21.802970 24.072653 0.112277 1.035395 0.78921570E+01 0.78473740E+02 1.794321 1.718607 -1.322935 2.251690 0.992062 3.902479 11.590563 0.438923 1.403423 -0.681666 0.037241 0.020399 0.007865 0.043184 0.007137 0.004065 0.000683 0.006079 -0.021590 -0.008547 -0.003551 0.012098 1.885382 2.287589 0.407286 0.186772 1.802821 0.190001 1.565738 -0.000000 19 H -0.617064 19.287619 21.586591 0.109453 1.342847 0.10853636E+02 0.11487904E+03 2.014541 1.926120 -1.281395 2.269902 0.992373 3.792019 10.986051 0.451458 1.281807 -0.709367 0.002969 -0.019016 -0.037329 0.041999 -0.007530 0.001385 0.011058 -0.001915 0.036333 -0.016384 -0.001320 0.017704 2.112703 1.770962 0.035774 -0.006568 2.244915 0.659820 2.322232 -0.000000 20 H -0.612250 19.015756 23.165576 0.113703 1.160140 0.94134840E+01 0.96273018E+02 1.842300 1.808263 -0.990761 2.414704 0.995802 3.592677 10.273383 0.459778 1.302578 -0.705636 0.000878 -0.031563 0.030166 0.043669 0.000645 -0.001267 -0.013351 -0.006777 0.003702 -0.011402 -0.004066 0.015468 1.854990 1.649067 0.054915 0.010398 2.223894 -0.202039 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0.78129785E+02 1.789789 1.714429 -1.306613 2.258612 0.992529 3.889481 11.534517 0.440110 1.401197 -0.682136 -0.035712 -0.021687 0.000515 0.041785 0.008081 0.002126 -0.001860 0.005082 -0.020195 -0.008805 -0.003053 0.011858 1.877627 2.283352 0.425965 0.017856 1.853554 0.101390 1.495975 -0.000000 30 H 6.697785 16.911874 20.117554 0.123536 1.139443 0.91422740E+01 0.93665763E+02 1.874098 1.821691 -1.307109 2.268498 0.992854 3.781655 11.149477 0.439190 1.361214 -0.691598 -0.008604 0.020998 -0.038698 0.044861 0.000959 0.005171 -0.007238 -0.011066 0.018384 -0.011085 -0.001289 0.012374 1.908935 1.760505 -0.096385 0.146085 1.725296 -0.175159 2.241005 -0.000000 31 H 7.108669 17.284156 24.106248 0.109285 1.200556 0.90905967E+01 0.91865960E+02 1.853267 1.747740 -1.068969 2.367311 0.996101 3.610447 10.154982 0.481007 1.260064 -0.713815 0.002513 0.022786 0.033657 0.040722 0.003284 0.003599 0.001940 -0.007446 0.037011 -0.011447 -0.001842 0.013289 1.964017 1.645643 -0.103699 -0.142777 2.054999 0.704237 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-0.050154 1.376846 0.000000 43 H 3.029155 9.796886 23.638966 0.108028 1.169672 0.83212216E+01 0.82461203E+02 1.820279 1.672025 -1.170716 2.311792 0.996018 3.662289 10.285362 0.490585 1.259881 -0.712033 0.020673 -0.032130 0.005655 0.038622 -0.010196 0.002962 -0.001751 0.002118 -0.032319 -0.011268 -0.004793 0.016061 1.933897 2.088674 -0.472669 0.094873 2.351186 -0.215853 1.361831 0.000000 44 H -0.679062 11.374185 23.226659 0.121516 1.122763 0.83554595E+01 0.82922943E+02 1.779428 1.685234 -1.124962 2.342979 0.996783 3.577247 10.068782 0.484195 1.274622 -0.709645 -0.036799 -0.004023 -0.001414 0.037045 -0.004669 0.000287 -0.002030 0.019022 -0.030786 -0.010950 -0.004798 0.015748 1.841408 2.384617 0.226031 0.021532 1.764541 -0.070702 1.375065 0.000000 45 H -0.874218 13.847898 22.814351 0.105590 1.151577 0.83167148E+01 0.82421710E+02 1.814195 1.683660 -0.935894 2.425154 0.997677 3.571485 10.037152 0.483535 1.278168 -0.709332 -0.034883 -0.004909 -0.000032 0.035227 0.002944 -0.001540 -0.006066 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0.80334500E+01 0.79296539E+02 1.805445 1.672311 -1.204881 2.310887 0.994711 3.634028 10.348917 0.475325 1.305459 -0.702313 -0.036594 0.008415 -0.012329 0.039521 -0.010541 -0.000128 0.007217 0.016224 0.010746 -0.017119 0.004220 0.012899 1.872763 2.528031 -0.124287 0.287625 1.375849 -0.050236 1.714410 -0.000000 52 H 2.424389 19.975851 26.784720 0.129635 1.093675 0.80147304E+01 0.79686296E+02 1.831892 1.713808 -1.299801 2.273492 0.993598 3.727738 10.929891 0.448275 1.374253 -0.687954 -0.036877 0.005323 -0.011636 0.039034 -0.003097 0.003899 0.000938 0.014790 -0.006014 -0.007608 -0.002518 0.010126 1.898801 2.299398 -0.171347 0.287520 1.487804 0.009525 1.909201 0.000000 53 H 4.580298 17.105363 18.074341 0.129197 1.068929 0.77716231E+01 0.76612261E+02 1.801175 1.685600 -1.210766 2.314907 0.994514 3.661964 10.662078 0.453201 1.370973 -0.688942 0.034140 -0.013796 0.013786 0.039318 -0.009204 0.005722 0.000332 0.009706 -0.010783 -0.010409 -0.003134 0.013544 1.863865 2.097154 -0.248759 0.344244 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2.161111 0.997514 27.483834 72.244059 0.709293 0.357445 -1.141087 0.024323 -0.007598 -0.000750 0.025493 -0.055486 -0.004318 -0.003236 -0.081690 0.096687 -0.085254 0.032426 0.052828 10.969767 8.327253 -2.076335 -0.036346 18.933461 -1.233937 5.648587 0.000000 531 O 3.609414 21.183317 22.447855 -0.577031 41.070290 0.61084060E+03 0.15164216E+05 9.517421 7.682279 0.147235 2.090984 0.996388 28.258912 75.544893 0.680974 0.362313 -1.136102 0.022395 -0.012801 -0.011705 0.028327 0.031769 0.002073 -0.028004 0.117816 0.103208 -0.090274 0.038541 0.051733 11.537201 16.584405 5.127577 -0.431822 11.843694 1.107884 6.183503 0.000000 532 O 5.598013 20.355480 21.867571 -0.543848 34.868674 0.49176255E+03 0.11572122E+05 8.501750 6.844376 0.352531 2.170292 0.997573 27.139283 70.800905 0.728627 0.357226 -1.139315 -0.026876 0.006714 -0.003868 0.027971 -0.052962 0.018864 0.003010 -0.073619 0.117008 -0.086616 0.037064 0.049552 10.582297 7.822793 -1.928953 -0.890973 17.789328 3.459838 6.134769 -0.000000 533 O 0.635687 6.563914 21.678215 -0.569244 40.531322 0.58410757E+03 0.14337154E+05 9.446657 7.494014 0.182217 2.104363 0.997126 27.996039 74.383888 0.692100 0.360552 -1.137652 -0.028089 0.000952 -0.005651 0.028668 -0.000623 0.070354 -0.006536 -0.063964 -0.037316 -0.089891 0.036493 0.053398 12.022707 10.119425 -2.944320 4.773222 9.344352 -5.706730 16.604345 0.000000 534 O 10.800769 7.075801 21.401816 -0.549313 34.872685 0.53476992E+03 0.12857263E+05 8.515961 7.196758 0.223385 2.129461 0.996578 27.449352 72.503146 0.701433 0.363193 -1.134028 0.016376 -0.010056 -0.002692 0.019405 0.007109 -0.050052 0.022264 -0.016849 -0.146379 -0.080673 0.035158 0.045515 9.680777 11.406356 -0.698655 -3.959101 6.488467 -1.177788 11.147509 0.000000 535 O -0.639382 9.480936 12.601340 -0.565048 32.988465 0.50154216E+03 0.11823293E+05 8.079067 6.855496 0.596425 2.239024 0.998035 27.380174 70.762989 0.739390 0.351400 -1.147608 -0.006557 -0.034903 0.014933 0.038525 0.002100 0.041158 -0.029066 -0.040988 -0.022211 -0.059088 0.009904 0.049184 9.131515 8.447356 -1.805832 1.541481 6.962389 -3.412361 11.984800 -0.000000 536 O 1.300935 8.484103 12.809021 -0.554947 32.537660 0.47826232E+03 0.11147632E+05 8.025779 6.719094 0.719501 2.286776 0.997358 27.073349 69.703952 0.742340 0.353986 -1.144858 -0.010402 -0.012568 0.011054 0.019706 0.018870 -0.035657 0.038218 0.027517 -0.100955 -0.073286 0.026713 0.046572 9.274979 11.113382 -1.086860 -3.764593 5.536197 -0.336902 11.175357 -0.000000 537 O 0.044971 6.020186 25.563068 -0.554895 35.815948 0.53237126E+03 0.12778637E+05 8.651968 7.157171 0.264243 2.140955 0.997005 27.456491 72.340888 0.707191 0.360827 -1.136468 -0.013737 0.014496 0.006621 0.021040 0.012037 -0.034825 0.045698 0.016736 -0.110093 -0.077200 0.031100 0.046100 9.905832 11.075171 -1.368921 -4.306237 6.884041 -0.926148 11.758283 -0.000000 538 O 10.504948 7.237450 25.419524 -0.557826 37.789050 0.52272832E+03 0.12490646E+05 9.011319 7.075604 0.256612 2.134137 0.997227 27.516484 72.348274 0.713699 0.359155 -1.137726 0.027631 -0.004435 0.008580 0.029271 0.018431 0.066273 -0.010375 -0.052580 -0.049399 -0.086972 0.035684 0.051287 11.576915 8.311989 -3.236103 3.323949 10.913661 -6.728923 15.505093 -0.000000 539 O 9.023538 3.997129 3.322893 -0.535238 29.104370 0.42481579E+03 0.96330500E+04 7.435138 6.344521 0.906344 2.356065 0.997548 26.569088 67.935690 0.760177 0.355327 -1.141375 -0.001165 -0.005731 -0.022653 0.023396 0.012494 0.015834 0.060574 0.079930 -0.060552 -0.085815 0.021560 0.064255 8.317255 9.493208 -1.569466 -3.188980 5.861523 0.470711 9.597036 0.000000 540 O 10.477132 2.351253 3.148808 -0.574224 33.538689 0.49717098E+03 0.11706482E+05 8.146840 6.791145 0.589442 2.237327 0.998467 27.396983 70.999438 0.747780 0.347866 -1.149347 -0.001817 0.031913 -0.010717 0.033713 -0.002397 0.017504 -0.044287 -0.045194 -0.066849 -0.051785 -0.007948 0.059733 9.133700 7.056909 -1.213378 -0.378229 10.019021 -4.737955 10.325170 -0.000000 541 O 5.919064 14.046285 19.332643 -0.503289 35.645129 0.49227296E+03 0.11578978E+05 8.633477 6.867725 0.346647 2.185614 0.997169 26.464208 68.865756 0.724754 0.359295 -1.138473 -0.016962 0.003800 0.007178 0.018806 0.037138 -0.025475 0.017207 -0.039020 0.038710 -0.061138 0.025431 0.035707 10.435977 14.036531 5.081592 -1.420834 11.218150 -1.602706 6.053250 -0.000000 542 O 5.955475 12.064865 20.340506 -0.592191 45.231545 0.63561058E+03 0.15932546E+05 10.093224 7.823202 0.173895 2.096190 0.996300 28.486341 76.456711 0.676710 0.361085 -1.137365 -0.028336 0.010193 -0.010931 0.032036 -0.065215 0.025581 0.013631 -0.086475 0.119609 -0.104020 0.045708 0.058312 12.334867 14.732569 -7.087880 2.073897 14.921276 -2.811488 7.350756 0.000000 543 O 9.236482 10.867196 19.583082 -0.517526 35.457118 0.51279826E+03 0.12183542E+05 8.597843 7.012007 0.384773 2.194354 0.996529 26.771304 69.977586 0.716984 0.359558 -1.138454 0.018948 0.002758 -0.000396 0.019152 0.051218 0.016097 -0.012004 -0.026112 0.042623 -0.065045 0.019288 0.045758 10.222546 13.576374 4.785520 0.230278 11.418372 0.640411 5.672891 0.000000 544 O 9.192711 13.010265 20.132825 -0.589090 45.625053 0.64204078E+03 0.16143739E+05 10.172625 7.879194 0.130910 2.079366 0.996350 28.617198 77.074612 0.671788 0.362604 -1.135506 0.030596 -0.009443 -0.004565 0.032344 -0.066188 -0.013074 -0.007592 -0.071512 0.137211 -0.099669 0.047303 0.052366 12.471775 14.535920 -7.433261 -0.825860 16.302042 1.310810 6.577363 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000004 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= 636642 The rms potential error without charges in kcal/mol is= 3.69102 The rms potential error with partial charges in kcal/mol is= 1.62144 The RRMSE value at monopole order= 0.43929 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.61197 The RRMSE value at monopole order with cloud penetration is= 0.43673 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55831 The RRMSE value at dipole order= 0.15126 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54766 The RRMSE value at dipole order with cloud penetration= 0.14838 ****************************************************** 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.