164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.239800 0.000000 0.000000 }, { 0.000000 15.489200 0.000000 }, { 0.000000 0.000000 23.712800 }] Zn 6.291538 4.783994 0.286925 0.970319 Zn 4.416119 1.863661 23.526655 1.002537 Zn 9.068162 10.705206 12.143325 0.970319 Zn 0.703781 13.625539 11.670255 1.002537 Zn 3.948262 12.528594 11.569475 0.970319 Zn 5.823681 9.608261 12.042545 1.002537 Zn 1.171638 2.960606 23.425875 0.970319 Zn 9.536019 5.880939 0.186145 1.002537 H 0.518134 1.586094 19.603372 0.117731 H 0.236539 0.800792 17.450250 0.109360 H 4.443049 0.678427 19.458724 0.117584 H 1.191913 15.390069 15.363523 0.115706 H 5.100444 14.465364 15.211761 0.114237 H 5.408662 15.270802 17.315087 0.112209 H 7.226227 1.359952 23.053584 0.089651 H 5.835662 3.957491 21.061709 0.104637 H 5.683089 3.988469 18.730741 0.108492 H 6.951800 2.407022 17.507160 0.096573 H 8.013667 0.737286 18.526811 0.102819 H 8.171360 0.731090 20.890977 0.106740 H 4.601766 13.903106 7.746972 0.117731 H 4.883361 14.688408 5.593850 0.109360 H 0.676851 14.810773 7.602324 0.117584 H 3.927987 0.099131 3.507123 0.115706 H 0.019456 1.023836 3.355361 0.114237 H 9.951038 0.218398 5.458687 0.112209 H 8.133473 14.129248 11.197184 0.089651 H 9.524038 11.531709 9.205309 0.104637 H 9.676611 11.500731 6.874341 0.108492 H 8.407900 13.082178 5.650760 0.096573 H 7.346033 14.751914 6.670411 0.102819 H 7.188340 14.758110 9.034577 0.106740 H 9.721666 9.330694 15.965828 0.117731 H 10.003261 8.545392 18.118950 0.109360 H 5.796751 8.423027 16.110476 0.117584 H 9.047887 7.645469 20.205677 0.115706 H 5.139356 6.720764 20.357439 0.114237 H 4.831138 7.526202 18.254113 0.112209 H 3.013573 9.104552 12.515616 0.089651 H 4.404138 11.702091 14.507491 0.104637 H 4.556711 11.733069 16.838459 0.108492 H 3.288000 10.151622 18.062040 0.096573 H 2.226133 8.481886 17.042389 0.102819 H 2.068440 8.475690 14.678223 0.106740 H 5.638034 6.158506 4.109428 0.117731 H 5.356439 6.943808 6.262550 0.109360 H 9.562949 7.066173 4.254076 0.117584 H 6.311813 7.843731 8.349277 0.115706 H -0.019456 8.768436 8.501039 0.114237 H 0.288762 7.962998 6.397713 0.112209 H 2.106327 6.384648 0.659216 0.089651 H 0.715762 3.787109 2.651091 0.104637 H 0.563189 3.756131 4.982059 0.108492 H 1.831900 5.337578 6.205640 0.096573 H 2.893767 7.007314 5.185989 0.102819 H 3.051460 7.013510 2.821823 0.106740 C 2.651084 1.623268 21.178613 0.632801 C 2.512847 1.160141 19.740906 -0.026036 C 1.259495 1.229842 19.129116 -0.109885 C 1.100779 0.780656 17.843882 -0.147042 C 2.162646 0.300490 17.106414 0.090454 C 3.464124 0.255572 17.701605 0.086082 C 3.591098 0.700112 19.039007 -0.160381 C 2.040792 15.329661 15.787982 -0.154922 C 3.082180 14.796833 15.081815 -0.032364 C 4.353963 14.799931 15.693131 -0.110123 C 4.535207 15.266156 16.942796 -0.143492 C 2.840521 14.226830 13.695802 0.626408 C 8.437595 3.048275 23.167643 0.626401 C 7.164788 2.312538 22.756937 0.028840 C 7.065462 2.362103 21.199243 0.070310 C 6.306693 3.308493 20.549512 -0.137839 C 6.214535 3.339472 19.176541 -0.087110 C 6.942584 2.363652 18.455672 -0.091908 C 7.593836 1.420360 19.036636 -0.090403 C 7.675754 1.415713 20.457033 -0.149169 C 2.468816 13.865932 9.322213 0.632801 C 2.607053 14.329059 7.884506 -0.026036 C 3.860405 14.259358 7.272716 -0.109885 C 4.019121 14.708544 5.987482 -0.147042 C 2.957254 15.188710 5.250014 0.090454 C 1.655776 15.233628 5.845205 0.086082 C 1.528802 14.789088 7.182607 -0.160381 C 3.079108 0.159539 3.931582 -0.154922 C 2.037720 0.692367 3.225415 -0.032364 C 0.765937 0.689269 3.836731 -0.110123 C 0.584693 0.223044 5.086396 -0.143492 C 2.279379 1.262370 1.839402 0.626408 C 6.922105 12.440925 11.311243 0.626401 C 8.194912 13.176662 10.900537 0.028841 C 8.294238 13.127097 9.342843 0.070310 C 9.053007 12.180707 8.693112 -0.137839 C 9.145165 12.149728 7.320141 -0.087110 C 8.417116 13.125548 6.599272 -0.091908 C 7.765864 14.068840 7.180236 -0.090403 C 7.683946 14.073487 8.600633 -0.149169 C 7.588716 9.367868 14.390587 0.632801 C 7.726953 8.904741 15.828294 -0.026036 C 8.980305 8.974442 16.440084 -0.109885 C 9.139022 8.525256 17.725318 -0.147042 C 8.077154 8.045090 18.462786 0.090454 C 6.775676 8.000172 17.867595 0.086082 C 6.648702 8.444712 16.530193 -0.160381 C 8.199008 7.585061 19.781218 -0.154922 C 7.157620 7.052233 20.487385 -0.032364 C 5.885837 7.055331 19.876069 -0.110123 C 5.704593 7.521556 18.626404 -0.143492 C 7.399279 6.482230 21.873398 0.626408 C 1.802205 10.792875 12.401557 0.626401 C 3.075012 10.057138 12.812263 0.028840 C 3.174338 10.106703 14.369957 0.070310 C 3.933107 11.053093 15.019688 -0.137839 C 4.025265 11.084072 16.392659 -0.087110 C 3.297216 10.108252 17.113528 -0.091908 C 2.645964 9.164960 16.532564 -0.090403 C 2.564046 9.160313 15.112167 -0.149169 C 7.770984 6.121332 2.534187 0.632801 C 7.632747 6.584459 3.971894 -0.026036 C 6.379395 6.514758 4.583684 -0.109885 C 6.220678 6.963944 5.868918 -0.147042 C 7.282546 7.444110 6.606386 0.090454 C 8.584024 7.489028 6.011195 0.086082 C 8.710998 7.044488 4.673793 -0.160381 C 7.160692 7.904139 7.924818 -0.154922 C 8.202080 8.436967 8.630985 -0.032364 C 9.473863 8.433869 8.019669 -0.110123 C 9.655107 7.967644 6.770004 -0.143492 C 7.960421 9.006970 10.016998 0.626408 C 3.317695 4.696325 0.545157 0.626401 C 2.044888 5.432062 0.955863 0.028841 C 1.945562 5.382497 2.513557 0.070310 C 1.186793 4.436107 3.163288 -0.137839 C 1.094635 4.405128 4.536259 -0.087110 C 1.822684 5.380948 5.257128 -0.091908 C 2.473936 6.324240 4.676164 -0.090403 C 2.555854 6.328887 3.255767 -0.149169 O 3.712951 1.322778 21.772382 -0.580212 O 1.663968 2.207211 21.655952 -0.547994 O 1.649632 14.226830 13.292921 -0.583338 O 3.852213 13.833405 13.075001 -0.551966 O 6.034314 2.927459 23.378450 -0.624258 O 8.309598 4.139024 0.043394 -0.578385 O 9.510726 2.487566 22.926484 -0.523064 O 1.406949 14.166422 9.915982 -0.580212 O 3.455933 13.281989 9.799552 -0.547994 O 3.470268 1.262370 1.436521 -0.583338 O 1.267687 1.655795 1.218601 -0.551966 O 9.325386 12.561741 11.522050 -0.624258 O 7.050102 11.350176 11.899794 -0.578385 O 5.848974 13.001634 11.070084 -0.523064 O 6.526849 9.067378 13.796818 -0.580212 O 8.575832 9.951811 13.913248 -0.547994 O 8.590168 6.482230 22.276279 -0.583338 O 6.387587 6.088805 22.494199 -0.551966 O 4.205486 10.672059 12.190750 -0.624258 O 1.930202 11.883624 11.813006 -0.578385 O 0.729074 10.232166 12.642716 -0.523064 O 8.832851 6.421822 1.940418 -0.580212 O 6.783867 5.537389 2.056848 -0.547994 O 6.769532 9.006970 10.419879 -0.583338 O 8.972113 9.400395 10.637799 -0.551966 O 0.914414 4.817141 0.334350 -0.624258 O 3.189698 3.605576 23.669406 -0.578385 O 4.390826 5.257034 0.786316 -0.523064 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 6.291538 4.783994 0.286925 0.970319 90.020227 0.16842833E+04 0.52266944E+05 16.639067 13.602361 0.138436 1.928399 0.997418 44.294447 119.876840 0.479126 0.411950 -1.134172 -0.033790 0.007859 0.016129 0.038257 -0.038464 -0.001459 -0.006856 -0.025827 0.105795 -0.058495 0.021379 0.037116 20.771430 25.211581 1.010457 -1.903290 15.880498 3.394473 21.222211 0.000002 2 Zn 4.416119 1.863661 23.526655 1.002537 80.559297 0.14554989E+04 0.43564848E+05 15.516945 12.672325 0.229811 1.966531 0.997883 43.069303 114.615408 0.494595 0.413744 -1.132515 0.025156 -0.029983 0.009422 0.040257 -0.089853 0.003489 0.002805 -0.119254 -0.006513 -0.106937 -0.001992 0.108929 19.320376 24.592764 4.330117 -5.689708 12.728083 -1.087063 20.640280 0.000001 3 Zn 9.068162 10.705206 12.143325 0.970319 90.020236 0.16842834E+04 0.52266949E+05 16.639068 13.602361 0.138436 1.928399 0.997418 44.294448 119.876842 0.479126 0.411950 -1.134172 0.033790 -0.007859 0.016129 0.038257 -0.038464 0.001459 0.006856 -0.025827 0.105795 -0.058495 0.021379 0.037116 20.771432 25.211587 1.010459 1.903287 15.880499 -3.394472 21.222209 0.000002 4 Zn 0.703781 13.625539 11.670255 1.002537 80.559301 0.14554989E+04 0.43564849E+05 15.516946 12.672326 0.229811 1.966531 0.997883 43.069303 114.615409 0.494595 0.413744 -1.132515 -0.025156 0.029983 0.009422 0.040257 -0.089853 -0.003489 -0.002805 -0.119255 -0.006513 -0.106937 -0.001992 0.108929 19.320377 24.592765 4.330117 5.689708 12.728084 1.087063 20.640282 0.000001 5 Zn 3.948262 12.528594 11.569475 0.970319 90.020229 0.16842833E+04 0.52266945E+05 16.639067 13.602361 0.138436 1.928399 0.997418 44.294448 119.876841 0.479126 0.411950 -1.134172 0.033790 0.007859 -0.016129 0.038257 0.038465 -0.001459 0.006856 -0.025827 0.105795 -0.058495 0.021379 0.037116 20.771430 25.211581 -1.010457 -1.903289 15.880498 -3.394473 21.222212 0.000002 6 Zn 5.823681 9.608261 12.042545 1.002537 80.559297 0.14554989E+04 0.43564848E+05 15.516945 12.672325 0.229812 1.966531 0.997883 43.069303 114.615408 0.494595 0.413744 -1.132515 -0.025156 -0.029983 -0.009422 0.040257 0.089853 0.003489 -0.002805 -0.119255 -0.006513 -0.106937 -0.001992 0.108929 19.320376 24.592764 -4.330117 -5.689707 12.728083 1.087063 20.640280 0.000001 7 Zn 1.171638 2.960606 23.425875 0.970319 90.020235 0.16842834E+04 0.52266947E+05 16.639068 13.602361 0.138436 1.928399 0.997418 44.294447 119.876841 0.479126 0.411950 -1.134172 -0.033790 -0.007859 -0.016129 0.038257 0.038464 0.001459 -0.006856 -0.025827 0.105795 -0.058495 0.021379 0.037116 20.771432 25.211588 -1.010459 1.903287 15.880499 3.394472 21.222210 0.000002 8 Zn 9.536019 5.880939 0.186145 1.002537 80.559299 0.14554989E+04 0.43564847E+05 15.516945 12.672325 0.229811 1.966531 0.997883 43.069303 114.615407 0.494595 0.413744 -1.132515 0.025156 0.029983 -0.009422 0.040257 0.089853 -0.003489 0.002805 -0.119255 -0.006513 -0.106937 -0.001992 0.108929 19.320376 24.592764 -4.330117 5.689708 12.728083 -1.087063 20.640280 0.000001 9 H 0.518134 1.586094 19.603372 0.117731 1.229120 0.87342673E+01 0.87499281E+02 1.876775 1.710328 -1.213571 2.300941 0.995471 3.631054 10.211253 0.486816 1.255924 -0.713487 -0.030088 0.017094 0.019464 0.039703 -0.007010 -0.003239 0.003855 0.014332 -0.002070 -0.010315 -0.001654 0.011969 1.995826 2.413802 -0.383082 -0.476281 1.598990 0.358777 1.974687 0.000000 10 H 0.236539 0.800792 17.450250 0.109360 1.198047 0.87178233E+01 0.86061081E+02 1.752561 1.641120 -0.974118 2.406779 0.997899 3.390423 9.035272 0.535554 1.158522 -0.738458 -0.031510 0.000770 -0.015036 0.034922 -0.003683 0.005492 0.008601 0.022038 0.017964 -0.018318 0.005370 0.012948 1.795151 2.365215 -0.091566 0.215716 1.386708 0.105308 1.633529 0.000000 11 H 4.443049 0.678427 19.458724 0.117584 1.358572 0.10555339E+02 0.11170906E+03 2.070435 1.931550 -1.448667 2.195002 0.991516 3.901993 11.559936 0.436636 1.325473 -0.698646 0.033105 -0.001222 0.017984 0.037694 -0.005259 0.004278 0.004185 0.016280 -0.004118 -0.011739 0.000598 0.011141 2.148490 2.663184 0.141092 0.446404 1.652000 0.243197 2.130287 -0.000000 12 H 1.191913 15.390069 15.363523 0.115706 1.265759 0.96786377E+01 0.97967932E+02 1.812122 1.726051 -1.134584 2.334135 0.996614 3.454289 9.287776 0.524219 1.154314 -0.739948 -0.033550 0.003979 -0.016824 0.037743 -0.005985 0.003154 0.000636 0.021568 -0.010258 -0.010900 -0.003612 0.014512 1.841281 2.092165 -0.055422 0.318281 1.492855 0.180530 1.938824 -0.000000 13 H 5.100444 14.465364 15.211761 0.114237 1.179952 0.85255023E+01 0.83455021E+02 1.723318 1.614905 -0.886855 2.451755 0.998968 3.275446 8.611136 0.545467 1.147111 -0.742411 0.033411 -0.014451 -0.018043 0.040628 -0.007764 -0.002203 0.005662 0.028498 -0.012781 -0.016206 -0.002708 0.018914 1.788410 1.918217 -0.244840 -0.361003 1.611605 0.335266 1.835407 0.000000 14 H 5.408662 15.270802 17.315087 0.112209 1.182532 0.85732477E+01 0.84425057E+02 1.747977 1.634954 -0.986120 2.403951 0.997761 3.399788 9.099752 0.531965 1.169223 -0.735503 0.033631 -0.001037 0.011229 0.035471 -0.006767 -0.002412 0.007359 0.028482 0.012207 -0.019699 0.004376 0.015323 1.800282 2.255636 0.120101 0.387084 1.468302 0.199885 1.676908 -0.000000 15 H 7.226227 1.359952 23.053584 0.089651 1.510910 0.12635485E+02 0.13612010E+03 2.039815 1.971558 -0.995426 2.392301 0.997326 3.589548 9.816796 0.492853 1.153609 -0.743278 -0.000630 -0.045080 0.016491 0.048006 -0.001442 -0.004528 -0.005623 -0.015588 0.000263 -0.010678 -0.000087 0.010765 2.070149 1.865121 0.008171 0.005447 2.429317 -0.253265 1.916010 -0.000001 16 H 5.835662 3.957491 21.061709 0.104637 1.198756 0.92391132E+01 0.94719585E+02 1.906030 1.808380 -1.256411 2.269160 0.995073 3.883292 11.378922 0.450107 1.327335 -0.697351 -0.021990 0.025333 0.017158 0.037679 -0.016192 0.000837 0.001847 0.005560 -0.001215 -0.016464 -0.000186 0.016649 1.958611 1.730329 -0.280779 -0.243581 2.134403 0.377247 2.011100 0.000001 17 H 5.683089 3.988469 18.730741 0.108492 1.217041 0.90162917E+01 0.89593247E+02 1.764687 1.667468 -0.927834 2.428442 0.998610 3.343167 8.884555 0.533016 1.156427 -0.740165 -0.023175 0.024982 -0.018890 0.038962 -0.016992 0.001859 -0.001526 -0.000039 0.037296 -0.023210 0.009072 0.014138 1.797537 1.670767 -0.349309 0.263763 2.055116 -0.339821 1.666728 -0.000000 18 H 6.951800 2.407022 17.507160 0.096573 1.266174 0.93582168E+01 0.93149908E+02 1.765562 1.663171 -0.807612 2.478677 0.999447 3.289924 8.536060 0.555143 1.108439 -0.753753 0.003974 0.001704 -0.034308 0.034579 -0.015595 -0.002552 -0.001970 -0.011179 0.035139 -0.022724 0.010695 0.012029 1.787097 1.464727 0.002500 0.021977 1.476963 -0.003694 2.419601 -0.000002 19 H 8.013667 0.737286 18.526811 0.102819 1.218445 0.85521295E+01 0.83585586E+02 1.745059 1.604996 -0.739142 2.512344 0.999672 3.275623 8.539535 0.554810 1.129548 -0.747022 0.014987 -0.024887 -0.020587 0.035606 -0.013840 0.000640 0.002416 -0.014378 0.033602 -0.021297 0.008800 0.012497 1.823765 1.816045 -0.383507 -0.266357 1.939462 0.458667 1.715788 0.000000 20 H 8.171360 0.731090 20.890977 0.106740 1.329536 0.10226263E+02 0.10475691E+03 1.871226 1.776448 -0.974407 2.403856 0.998065 3.428500 9.219522 0.516679 1.157229 -0.740810 0.023231 -0.026794 0.015859 0.038847 -0.016189 0.001130 -0.002629 -0.013538 0.016151 -0.020249 0.004620 0.015629 1.894419 1.901120 -0.413053 0.205874 1.988351 -0.193774 1.793784 -0.000002 21 H 4.601766 13.903106 7.746972 0.117731 1.229120 0.87342669E+01 0.87499279E+02 1.876775 1.710328 -1.213571 2.300941 0.995471 3.631054 10.211254 0.486816 1.255924 -0.713487 0.030088 -0.017094 0.019464 0.039703 -0.007010 0.003239 -0.003855 0.014332 -0.002070 -0.010315 -0.001654 0.011969 1.995826 2.413802 -0.383082 0.476281 1.598990 -0.358777 1.974688 0.000000 22 H 4.883361 14.688408 5.593850 0.109360 1.198048 0.87178256E+01 0.86061105E+02 1.752561 1.641120 -0.974118 2.406779 0.997899 3.390424 9.035273 0.535554 1.158521 -0.738458 0.031510 -0.000770 -0.015036 0.034922 -0.003683 -0.005492 -0.008601 0.022038 0.017964 -0.018318 0.005370 0.012948 1.795150 2.365214 -0.091566 -0.215716 1.386708 -0.105308 1.633529 0.000000 23 H 0.676851 14.810773 7.602324 0.117584 1.358572 0.10555339E+02 0.11170906E+03 2.070435 1.931550 -1.448667 2.195002 0.991516 3.901993 11.559937 0.436635 1.325473 -0.698646 -0.033105 0.001222 0.017984 0.037694 -0.005259 -0.004278 -0.004185 0.016280 -0.004118 -0.011739 0.000598 0.011141 2.148490 2.663184 0.141092 -0.446404 1.652000 -0.243197 2.130287 -0.000000 24 H 3.927987 0.099131 3.507123 0.115706 1.265759 0.96786377E+01 0.97967932E+02 1.812122 1.726051 -1.134584 2.334135 0.996614 3.454289 9.287776 0.524219 1.154314 -0.739948 0.033550 -0.003979 -0.016824 0.037743 -0.005985 -0.003154 -0.000636 0.021568 -0.010258 -0.010900 -0.003612 0.014512 1.841281 2.092165 -0.055422 -0.318281 1.492855 -0.180530 1.938824 -0.000000 25 H 0.019456 1.023836 3.355361 0.114237 1.179952 0.85255053E+01 0.83455051E+02 1.723318 1.614905 -0.886855 2.451755 0.998968 3.275447 8.611137 0.545467 1.147110 -0.742411 -0.033411 0.014451 -0.018043 0.040628 -0.007764 0.002203 -0.005662 0.028498 -0.012781 -0.016206 -0.002708 0.018914 1.788409 1.918216 -0.244840 0.361003 1.611605 -0.335266 1.835406 0.000000 26 H 9.951038 0.218398 5.458687 0.112209 1.182532 0.85732477E+01 0.84425057E+02 1.747977 1.634954 -0.986120 2.403951 0.997761 3.399788 9.099752 0.531965 1.169223 -0.735503 -0.033631 0.001037 0.011229 0.035471 -0.006767 0.002412 -0.007359 0.028482 0.012207 -0.019699 0.004376 0.015323 1.800282 2.255636 0.120101 -0.387084 1.468302 -0.199885 1.676908 -0.000000 27 H 8.133473 14.129248 11.197184 0.089651 1.510910 0.12635488E+02 0.13612014E+03 2.039816 1.971559 -0.995426 2.392301 0.997326 3.589548 9.816797 0.492853 1.153609 -0.743278 0.000630 0.045080 0.016491 0.048006 -0.001442 0.004528 0.005623 -0.015588 0.000263 -0.010678 -0.000087 0.010765 2.070150 1.865121 0.008171 -0.005447 2.429317 0.253265 1.916010 -0.000001 28 H 9.524038 11.531709 9.205309 0.104637 1.198756 0.92391138E+01 0.94719590E+02 1.906030 1.808380 -1.256411 2.269160 0.995073 3.883292 11.378921 0.450107 1.327335 -0.697351 0.021990 -0.025333 0.017158 0.037679 -0.016192 -0.000837 -0.001847 0.005560 -0.001215 -0.016464 -0.000186 0.016649 1.958610 1.730329 -0.280779 0.243581 2.134403 -0.377247 2.011100 0.000001 29 H 9.676611 11.500731 6.874341 0.108492 1.217041 0.90162935E+01 0.89593272E+02 1.764687 1.667468 -0.927834 2.428442 0.998610 3.343167 8.884556 0.533016 1.156428 -0.740165 0.023175 -0.024982 -0.018890 0.038962 -0.016992 -0.001859 0.001526 -0.000039 0.037296 -0.023210 0.009072 0.014138 1.797538 1.670768 -0.349309 -0.263763 2.055117 0.339821 1.666728 -0.000000 30 H 8.407900 13.082178 5.650760 0.096573 1.266174 0.93582217E+01 0.93149976E+02 1.765563 1.663172 -0.807612 2.478677 0.999447 3.289924 8.536063 0.555143 1.108440 -0.753753 -0.003974 -0.001704 -0.034308 0.034579 -0.015595 0.002552 0.001970 -0.011179 0.035139 -0.022724 0.010695 0.012029 1.787098 1.464728 0.002500 -0.021977 1.476964 0.003694 2.419603 -0.000002 31 H 7.346033 14.751914 6.670411 0.102819 1.218446 0.85521307E+01 0.83585600E+02 1.745059 1.604996 -0.739142 2.512344 0.999672 3.275623 8.539535 0.554810 1.129548 -0.747022 -0.014987 0.024887 -0.020587 0.035606 -0.013840 -0.000640 -0.002416 -0.014378 0.033602 -0.021297 0.008800 0.012497 1.823765 1.816045 -0.383507 0.266357 1.939462 -0.458667 1.715788 -0.000000 32 H 7.188340 14.758110 9.034577 0.106740 1.329536 0.10226265E+02 0.10475694E+03 1.871227 1.776448 -0.974407 2.403856 0.998065 3.428500 9.219523 0.516679 1.157229 -0.740810 -0.023231 0.026794 0.015859 0.038847 -0.016189 -0.001130 0.002629 -0.013538 0.016151 -0.020249 0.004620 0.015629 1.894419 1.901121 -0.413053 -0.205874 1.988352 0.193774 1.793784 -0.000002 33 H 9.721666 9.330694 15.965828 0.117731 1.229120 0.87342659E+01 0.87499263E+02 1.876775 1.710327 -1.213571 2.300941 0.995471 3.631054 10.211253 0.486816 1.255924 -0.713487 0.030088 0.017094 -0.019464 0.039703 0.007009 -0.003239 -0.003855 0.014332 -0.002070 -0.010315 -0.001654 0.011969 1.995826 2.413801 0.383082 -0.476281 1.598989 -0.358777 1.974687 0.000000 34 H 10.003261 8.545392 18.118950 0.109360 1.198047 0.87178165E+01 0.86061000E+02 1.752560 1.641120 -0.974118 2.406779 0.997899 3.390423 9.035272 0.535554 1.158522 -0.738457 0.031510 0.000770 0.015036 0.034922 0.003683 0.005492 -0.008601 0.022038 0.017964 -0.018318 0.005370 0.012948 1.795150 2.365214 0.091566 0.215716 1.386708 -0.105308 1.633529 0.000000 35 H 5.796751 8.423027 16.110476 0.117584 1.358572 0.10555339E+02 0.11170906E+03 2.070435 1.931550 -1.448667 2.195002 0.991516 3.901993 11.559936 0.436636 1.325473 -0.698646 -0.033105 -0.001222 -0.017984 0.037694 0.005259 0.004278 -0.004185 0.016280 -0.004118 -0.011739 0.000598 0.011141 2.148490 2.663184 -0.141092 0.446404 1.652000 -0.243197 2.130287 -0.000000 36 H 9.047887 7.645469 20.205677 0.115706 1.265759 0.96786383E+01 0.97967943E+02 1.812122 1.726051 -1.134584 2.334135 0.996614 3.454289 9.287777 0.524218 1.154314 -0.739948 0.033550 0.003979 0.016824 0.037743 0.005985 0.003154 -0.000636 0.021568 -0.010258 -0.010900 -0.003612 0.014512 1.841282 2.092165 0.055422 0.318281 1.492856 -0.180530 1.938824 -0.000000 37 H 5.139356 6.720764 20.357439 0.114237 1.179952 0.85255052E+01 0.83455051E+02 1.723318 1.614905 -0.886855 2.451755 0.998968 3.275447 8.611137 0.545467 1.147110 -0.742411 -0.033411 -0.014451 0.018043 0.040628 0.007764 -0.002203 -0.005662 0.028498 -0.012781 -0.016206 -0.002708 0.018914 1.788409 1.918216 0.244840 -0.361003 1.611605 -0.335266 1.835406 0.000000 38 H 4.831138 7.526202 18.254113 0.112209 1.182532 0.85732477E+01 0.84425057E+02 1.747977 1.634954 -0.986120 2.403951 0.997761 3.399788 9.099752 0.531965 1.169223 -0.735503 -0.033631 -0.001037 -0.011229 0.035471 0.006767 -0.002412 -0.007359 0.028482 0.012207 -0.019699 0.004376 0.015323 1.800282 2.255636 -0.120101 0.387084 1.468302 -0.199885 1.676908 -0.000000 39 H 3.013573 9.104552 12.515616 0.089651 1.510910 0.12635485E+02 0.13612010E+03 2.039815 1.971558 -0.995426 2.392301 0.997326 3.589548 9.816796 0.492853 1.153609 -0.743278 0.000630 -0.045080 -0.016491 0.048006 0.001442 -0.004528 0.005623 -0.015588 0.000263 -0.010678 -0.000087 0.010765 2.070149 1.865121 -0.008171 0.005447 2.429317 0.253265 1.916010 -0.000001 40 H 4.404138 11.702091 14.507491 0.104637 1.198756 0.92391132E+01 0.94719585E+02 1.906030 1.808380 -1.256411 2.269160 0.995073 3.883292 11.378922 0.450107 1.327335 -0.697351 0.021990 0.025333 -0.017158 0.037679 0.016192 0.000837 -0.001847 0.005560 -0.001215 -0.016464 -0.000186 0.016649 1.958611 1.730329 0.280779 -0.243581 2.134403 -0.377247 2.011100 0.000001 41 H 4.556711 11.733069 16.838459 0.108492 1.217041 0.90162935E+01 0.89593272E+02 1.764687 1.667468 -0.927834 2.428442 0.998610 3.343167 8.884556 0.533016 1.156428 -0.740165 0.023175 0.024982 0.018890 0.038962 0.016992 0.001859 0.001526 -0.000039 0.037296 -0.023210 0.009072 0.014138 1.797538 1.670768 0.349309 0.263763 2.055117 0.339821 1.666728 -0.000000 42 H 3.288000 10.151622 18.062040 0.096573 1.266174 0.93582205E+01 0.93149958E+02 1.765563 1.663171 -0.807612 2.478677 0.999447 3.289924 8.536062 0.555143 1.108439 -0.753753 -0.003974 0.001704 0.034308 0.034579 0.015595 -0.002552 0.001970 -0.011179 0.035139 -0.022724 0.010695 0.012029 1.787098 1.464728 -0.002500 0.021977 1.476964 0.003694 2.419602 -0.000002 43 H 2.226133 8.481886 17.042389 0.102819 1.218445 0.85521288E+01 0.83585575E+02 1.745059 1.604995 -0.739142 2.512344 0.999672 3.275623 8.539534 0.554810 1.129548 -0.747022 -0.014987 -0.024887 0.020587 0.035606 0.013840 0.000640 -0.002416 -0.014378 0.033602 -0.021297 0.008800 0.012497 1.823765 1.816044 0.383507 -0.266357 1.939461 -0.458667 1.715788 0.000000 44 H 2.068440 8.475690 14.678223 0.106740 1.329536 0.10226269E+02 0.10475698E+03 1.871227 1.776448 -0.974407 2.403856 0.998065 3.428501 9.219525 0.516679 1.157229 -0.740810 -0.023231 -0.026794 -0.015859 0.038847 0.016189 0.001130 0.002629 -0.013538 0.016151 -0.020249 0.004620 0.015629 1.894419 1.901121 0.413053 0.205874 1.988352 0.193774 1.793784 -0.000002 45 H 5.638034 6.158506 4.109428 0.117731 1.229120 0.87342672E+01 0.87499280E+02 1.876775 1.710327 -1.213571 2.300941 0.995471 3.631054 10.211253 0.486816 1.255924 -0.713487 -0.030088 -0.017094 -0.019464 0.039703 0.007009 0.003239 0.003855 0.014332 -0.002070 -0.010315 -0.001654 0.011969 1.995826 2.413801 0.383082 0.476281 1.598990 0.358777 1.974687 0.000000 46 H 5.356439 6.943808 6.262550 0.109360 1.198047 0.87178204E+01 0.86061045E+02 1.752560 1.641120 -0.974118 2.406779 0.997899 3.390424 9.035274 0.535554 1.158521 -0.738458 -0.031510 -0.000770 0.015036 0.034922 0.003683 -0.005492 0.008601 0.022038 0.017964 -0.018318 0.005370 0.012948 1.795150 2.365214 0.091566 -0.215716 1.386708 0.105308 1.633529 0.000000 47 H 9.562949 7.066173 4.254076 0.117584 1.358572 0.10555339E+02 0.11170906E+03 2.070435 1.931550 -1.448667 2.195002 0.991516 3.901993 11.559937 0.436635 1.325473 -0.698646 0.033105 0.001222 -0.017984 0.037694 0.005259 -0.004278 0.004185 0.016280 -0.004118 -0.011739 0.000598 0.011141 2.148490 2.663184 -0.141092 -0.446404 1.652000 0.243197 2.130287 -0.000000 48 H 6.311813 7.843731 8.349277 0.115706 1.265759 0.96786377E+01 0.97967932E+02 1.812122 1.726051 -1.134584 2.334135 0.996614 3.454289 9.287776 0.524219 1.154314 -0.739948 -0.033550 -0.003979 0.016824 0.037743 0.005985 -0.003154 0.000636 0.021568 -0.010258 -0.010900 -0.003612 0.014512 1.841281 2.092165 0.055422 -0.318281 1.492855 0.180530 1.938824 -0.000000 49 H -0.019456 8.768436 8.501039 0.114237 1.179952 0.85255053E+01 0.83455051E+02 1.723318 1.614905 -0.886855 2.451755 0.998968 3.275447 8.611137 0.545467 1.147110 -0.742411 0.033411 0.014451 0.018043 0.040628 0.007764 0.002203 0.005662 0.028498 -0.012781 -0.016206 -0.002708 0.018914 1.788409 1.918216 0.244840 0.361003 1.611605 0.335266 1.835406 0.000000 50 H 0.288762 7.962998 6.397713 0.112209 1.182532 0.85732477E+01 0.84425057E+02 1.747977 1.634954 -0.986120 2.403951 0.997761 3.399788 9.099752 0.531965 1.169223 -0.735503 0.033631 0.001037 -0.011229 0.035471 0.006767 0.002412 0.007359 0.028482 0.012207 -0.019699 0.004376 0.015323 1.800282 2.255636 -0.120101 -0.387084 1.468302 0.199885 1.676908 -0.000000 51 H 2.106327 6.384648 0.659216 0.089651 1.510910 0.12635485E+02 0.13612010E+03 2.039815 1.971558 -0.995426 2.392301 0.997326 3.589548 9.816796 0.492853 1.153609 -0.743278 -0.000630 0.045080 -0.016491 0.048006 0.001442 0.004528 -0.005623 -0.015588 0.000263 -0.010678 -0.000087 0.010765 2.070149 1.865121 -0.008171 -0.005447 2.429317 -0.253265 1.916010 -0.000001 52 H 0.715762 3.787109 2.651091 0.104637 1.198756 0.92391132E+01 0.94719585E+02 1.906030 1.808380 -1.256411 2.269160 0.995073 3.883292 11.378922 0.450107 1.327335 -0.697351 -0.021990 -0.025333 -0.017158 0.037679 0.016192 -0.000837 0.001847 0.005560 -0.001215 -0.016464 -0.000186 0.016649 1.958611 1.730329 0.280779 0.243581 2.134403 0.377247 2.011100 0.000001 53 H 0.563189 3.756131 4.982059 0.108492 1.217041 0.90162935E+01 0.89593272E+02 1.764687 1.667468 -0.927834 2.428442 0.998610 3.343167 8.884556 0.533016 1.156428 -0.740165 -0.023175 -0.024982 0.018890 0.038962 0.016992 -0.001859 -0.001526 -0.000039 0.037296 -0.023210 0.009072 0.014138 1.797538 1.670768 0.349309 -0.263763 2.055117 -0.339821 1.666728 -0.000000 54 H 1.831900 5.337578 6.205640 0.096573 1.266174 0.93582205E+01 0.93149958E+02 1.765563 1.663171 -0.807612 2.478677 0.999447 3.289924 8.536062 0.555143 1.108439 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33.454528 0.48584681E+03 0.11391431E+05 8.172183 6.756850 0.365918 2.165970 0.997003 27.506605 71.486454 0.741322 0.352387 -1.143903 0.030051 -0.013679 -0.028029 0.043311 0.019310 -0.040744 0.027657 0.003189 -0.070611 -0.064943 0.025212 0.039731 9.372627 10.718926 0.218885 -4.248868 5.477239 -1.491473 11.921715 -0.000001 145 O 3.455933 13.281989 9.799552 -0.547994 37.814420 0.47607083E+03 0.11089396E+05 8.916689 6.680085 0.384413 2.184719 0.997699 26.808641 69.113664 0.748077 0.351499 -1.146302 -0.004034 0.017287 -0.010287 0.020517 0.013363 0.048113 0.002598 -0.027320 -0.144106 -0.075283 0.024730 0.050553 11.273630 11.596256 -3.717117 4.940831 8.165091 -5.215278 14.059544 0.000001 146 O 3.470268 1.262370 1.436521 -0.583338 34.841117 0.47868643E+03 0.11149338E+05 8.368292 6.626886 0.531629 2.214252 0.998846 27.340501 70.146818 0.764379 0.344032 -1.154153 -0.037068 0.008001 0.021483 0.043584 0.020231 -0.035345 0.027912 -0.004482 -0.106738 -0.067007 0.028551 0.038456 10.200329 11.817580 1.568633 -5.659408 6.463275 -2.952338 12.320134 -0.000001 147 O 1.267687 1.655795 1.218601 -0.551966 33.422608 0.47422236E+03 0.11052803E+05 8.216359 6.688683 0.406668 2.189137 0.997554 27.052369 70.118274 0.742823 0.353778 -1.142670 0.007045 -0.022832 0.004936 0.024399 -0.016089 0.052612 0.018526 -0.046113 -0.075936 -0.076366 0.035281 0.041084 9.867721 9.329687 -2.538231 3.922618 8.106067 -4.248450 12.167408 -0.000000 148 O 9.325386 12.561741 11.522050 -0.624258 43.989966 0.67012086E+03 0.16968814E+05 9.807873 7.865117 0.235349 2.086144 0.999197 29.450070 78.650707 0.698746 0.346169 -1.152965 -0.112538 0.041133 -0.079180 0.143618 -0.047556 0.076472 -0.046441 0.088301 -0.178857 -0.101784 -0.033437 0.135220 12.131146 18.500152 0.635369 4.180212 8.827777 -1.735694 9.065509 0.000000 149 O 7.050102 11.350176 11.899794 -0.578385 37.979359 0.59200452E+03 0.14617133E+05 9.028830 7.590198 -0.007922 2.044224 0.996712 28.217852 75.824983 0.679761 0.364932 -1.131330 -0.019484 0.042666 0.001605 0.046932 -0.005745 0.002050 0.014610 -0.071319 0.138111 -0.059238 0.007712 0.051527 10.285345 10.468277 -0.712376 -0.226998 12.277977 -3.815262 8.109782 0.000001 150 O 5.848974 13.001634 11.070084 -0.523064 38.183677 0.46506295E+03 0.10769597E+05 9.001818 6.619869 0.373103 2.192271 0.996827 26.383521 67.813988 0.748514 0.353361 -1.144811 0.004206 -0.017468 0.006214 0.019011 -0.044189 0.022319 0.038168 0.067629 0.069113 -0.085154 0.039305 0.045849 11.606514 21.273799 -3.560664 -0.929783 6.904325 -0.757564 6.641418 0.000001 151 O 6.526849 9.067378 13.796818 -0.580212 33.454527 0.48584681E+03 0.11391431E+05 8.172183 6.756850 0.365918 2.165970 0.997003 27.506605 71.486454 0.741322 0.352387 -1.143903 0.030051 0.013679 0.028029 0.043311 -0.019310 0.040744 0.027657 0.003189 -0.070611 -0.064943 0.025212 0.039731 9.372626 10.718926 -0.218884 4.248868 5.477239 -1.491472 11.921713 -0.000001 152 O 8.575832 9.951811 13.913248 -0.547994 37.814410 0.47607056E+03 0.11089388E+05 8.916687 6.680083 0.384413 2.184719 0.997699 26.808642 69.113666 0.748077 0.351499 -1.146302 -0.004034 -0.017287 0.010287 0.020517 -0.013363 -0.048113 0.002598 -0.027320 -0.144105 -0.075283 0.024730 0.050553 11.273627 11.596251 3.717117 -4.940830 8.165091 -5.215278 14.059541 0.000001 153 O 8.590168 6.482230 22.276279 -0.583338 34.841119 0.47868646E+03 0.11149339E+05 8.368292 6.626886 0.531629 2.214252 0.998846 27.340501 70.146820 0.764379 0.344032 -1.154153 -0.037068 -0.008001 -0.021483 0.043584 -0.020231 0.035345 0.027912 -0.004482 -0.106738 -0.067007 0.028551 0.038456 10.200330 11.817581 -1.568634 5.659408 6.463275 -2.952338 12.320135 -0.000001 154 O 6.387587 6.088805 22.494199 -0.551966 33.422608 0.47422236E+03 0.11052803E+05 8.216359 6.688683 0.406668 2.189137 0.997554 27.052369 70.118274 0.742823 0.353778 -1.142670 0.007045 0.022832 -0.004936 0.024399 0.016089 -0.052612 0.018526 -0.046113 -0.075936 -0.076366 0.035281 0.041084 9.867721 9.329687 2.538232 -3.922618 8.106067 -4.248450 12.167408 -0.000000 155 O 4.205486 10.672059 12.190750 -0.624258 43.989966 0.67012087E+03 0.16968814E+05 9.807873 7.865118 0.235349 2.086144 0.999197 29.450070 78.650708 0.698746 0.346169 -1.152965 -0.112538 -0.041133 0.079180 0.143618 0.047556 -0.076472 -0.046441 0.088301 -0.178857 -0.101784 -0.033437 0.135220 12.131146 18.500152 -0.635369 -4.180212 8.827777 -1.735694 9.065510 0.000000 156 O 1.930202 11.883624 11.813006 -0.578385 37.979358 0.59200452E+03 0.14617133E+05 9.028829 7.590197 -0.007922 2.044224 0.996712 28.217853 75.824983 0.679761 0.364932 -1.131330 -0.019484 -0.042666 -0.001605 0.046932 0.005745 -0.002050 0.014610 -0.071319 0.138111 -0.059238 0.007712 0.051527 10.285345 10.468277 0.712376 0.226998 12.277976 -3.815261 8.109781 0.000001 157 O 0.729074 10.232166 12.642716 -0.523064 38.183676 0.46506296E+03 0.10769597E+05 9.001817 6.619869 0.373103 2.192271 0.996827 26.383521 67.813988 0.748514 0.353361 -1.144811 0.004206 0.017468 -0.006213 0.019011 0.044189 -0.022319 0.038168 0.067629 0.069113 -0.085154 0.039305 0.045849 11.606513 21.273797 3.560664 0.929784 6.904324 -0.757563 6.641418 0.000001 158 O 8.832851 6.421822 1.940418 -0.580212 33.454528 0.48584680E+03 0.11391430E+05 8.172182 6.756850 0.365918 2.165970 0.997003 27.506606 71.486455 0.741322 0.352387 -1.143903 -0.030051 -0.013679 0.028029 0.043311 -0.019310 -0.040744 -0.027657 0.003189 -0.070611 -0.064943 0.025212 0.039731 9.372626 10.718925 -0.218885 -4.248868 5.477239 1.491473 11.921714 -0.000001 159 O 6.783867 5.537389 2.056848 -0.547994 37.814420 0.47607083E+03 0.11089396E+05 8.916689 6.680085 0.384413 2.184719 0.997699 26.808642 69.113665 0.748077 0.351499 -1.146302 0.004034 0.017287 0.010287 0.020517 -0.013363 0.048113 -0.002598 -0.027320 -0.144106 -0.075283 0.024730 0.050553 11.273629 11.596255 3.717116 4.940831 8.165090 5.215277 14.059543 0.000001 160 O 6.769532 9.006970 10.419879 -0.583338 34.841114 0.47868639E+03 0.11149337E+05 8.368291 6.626886 0.531629 2.214252 0.998846 27.340501 70.146816 0.764379 0.344032 -1.154153 0.037068 0.008001 -0.021483 0.043584 -0.020231 -0.035345 -0.027912 -0.004482 -0.106738 -0.067007 0.028551 0.038456 10.200328 11.817579 -1.568633 -5.659407 6.463274 2.952338 12.320132 -0.000001 161 O 8.972113 9.400395 10.637799 -0.551966 33.422611 0.47422240E+03 0.11052805E+05 8.216359 6.688683 0.406668 2.189137 0.997554 27.052370 70.118278 0.742823 0.353778 -1.142670 -0.007045 -0.022832 -0.004936 0.024399 0.016089 0.052612 -0.018526 -0.046113 -0.075936 -0.076366 0.035281 0.041084 9.867721 9.329688 2.538232 3.922618 8.106068 4.248450 12.167408 -0.000000 162 O 0.914414 4.817141 0.334350 -0.624258 43.989966 0.67012086E+03 0.16968814E+05 9.807873 7.865117 0.235349 2.086144 0.999197 29.450070 78.650707 0.698746 0.346169 -1.152965 0.112538 0.041133 0.079180 0.143618 0.047556 0.076472 0.046441 0.088301 -0.178857 -0.101784 -0.033437 0.135220 12.131146 18.500152 -0.635369 4.180212 8.827777 1.735694 9.065509 0.000001 163 O 3.189698 3.605576 23.669406 -0.578385 37.979360 0.59200454E+03 0.14617134E+05 9.028830 7.590198 -0.007922 2.044224 0.996712 28.217853 75.824985 0.679761 0.364932 -1.131330 0.019484 0.042666 -0.001605 0.046932 0.005745 0.002050 -0.014610 -0.071319 0.138111 -0.059238 0.007712 0.051527 10.285345 10.468277 0.712376 -0.226998 12.277977 3.815262 8.109782 0.000001 164 O 4.390826 5.257034 0.786316 -0.523064 38.183678 0.46506296E+03 0.10769597E+05 9.001818 6.619869 0.373103 2.192271 0.996827 26.383521 67.813989 0.748514 0.353361 -1.144811 -0.004206 -0.017468 -0.006213 0.019011 0.044189 0.022319 -0.038168 0.067629 0.069113 -0.085154 0.039305 0.045849 11.606514 21.273800 3.560664 -0.929783 6.904325 0.757564 6.641419 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000013 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 372192 The rms potential error without charges in kcal/mol is= 3.07110 The rms potential error with partial charges in kcal/mol is= 0.54196 The RRMSE value at monopole order= 0.17647 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54883 The RRMSE value at monopole order with cloud penetration is= 0.17871 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31671 The RRMSE value at dipole order= 0.10313 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31237 The RRMSE value at dipole order with cloud penetration= 0.10171 ****************************************************** 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.