160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.640000 0.000000 0.000000 }, { 3.319984 13.215457 0.000000 }, { 3.319986 5.318609 23.650553 }] Zn 12.445125 17.081056 22.920224 0.846347 Zn 9.125136 10.720043 12.555606 0.848115 Zn 0.834845 1.453010 0.730329 0.846347 Zn 4.154834 7.814023 11.094947 0.848115 H 8.822541 16.924229 19.653610 0.113904 H 6.720333 4.425438 17.815962 0.110838 H 3.420251 6.241327 16.335437 0.106335 H 8.826540 5.462774 18.144704 0.114839 H 7.423510 4.524021 15.692142 0.112225 H 8.780725 5.536521 14.100460 0.101473 H 6.217681 8.655319 13.871049 0.122501 H 4.862458 7.649169 15.467462 0.112874 H 9.549621 16.335467 21.860206 0.118639 H 8.280056 14.369522 21.850746 0.136797 H 7.661887 7.294776 0.657485 0.123515 H 8.931453 9.258078 0.666946 0.101637 H 9.288011 11.270877 22.898465 0.115068 H 8.062930 12.089118 22.276456 0.116251 H 5.502550 10.876870 15.822220 0.114577 H 6.720326 10.160204 17.659868 0.110523 H 10.060248 8.344315 19.140393 0.106960 H 8.826535 9.122868 17.331125 0.113295 H 7.423501 10.061621 19.783688 0.112836 H 8.780718 9.049121 21.375370 0.102877 H 6.217682 5.930323 21.604780 0.122655 H 4.862457 6.936473 20.008368 0.111719 H 6.229630 11.465632 13.615623 0.118053 H 4.960059 13.431577 13.625084 0.136251 H 7.661874 15.187714 11.167791 0.124121 H 8.931444 13.224412 11.158331 0.103850 H 2.648024 3.314765 12.577364 0.113828 H 11.382929 15.711981 13.199374 0.116497 H 4.457429 1.609837 3.996943 0.113904 H 6.559637 14.108628 5.834591 0.110838 H 9.859719 12.292739 7.315116 0.106335 H 4.453430 13.071292 5.505849 0.114839 H 5.856460 14.010045 7.958411 0.112225 H 4.499245 12.997545 9.550093 0.101473 H 7.062289 9.878747 9.779504 0.122501 H 8.417512 10.884897 8.183091 0.112874 H 3.730349 2.198599 1.790347 0.118639 H 4.999914 4.164544 1.799807 0.136797 H 5.618083 11.239290 22.993068 0.123515 H 4.348517 9.275988 22.983607 0.101637 H 3.991959 7.263189 0.752088 0.115068 H 5.217040 6.444948 1.374097 0.116251 H 7.777420 7.657196 7.828333 0.114577 H 6.559644 8.373862 5.990685 0.110523 H 3.219722 10.189751 4.510160 0.106960 H 4.453435 9.411198 6.319428 0.113295 H 5.856469 8.472445 3.866865 0.112836 H 4.499252 9.484945 2.275183 0.102877 H 7.062288 12.603743 2.045773 0.122655 H 8.417513 11.597593 3.642185 0.111719 H 7.050340 7.068434 10.034930 0.118053 H 8.319911 5.102489 10.025469 0.136251 H 5.618096 3.346352 12.482762 0.124121 H 4.348526 5.309654 12.492222 0.103850 H 10.631946 15.219301 11.073189 0.113828 H 1.897041 2.822085 10.451179 0.116497 C 6.256180 17.353950 20.313933 0.567460 C 3.719052 4.518376 19.093091 -0.027021 C 8.394261 17.434713 18.976494 -0.095646 C 5.802021 4.656703 17.888805 -0.140222 C 5.208404 5.439035 16.889096 0.061984 C 3.849196 5.723673 17.007113 -0.147117 C 3.114148 5.264941 18.088889 -0.111952 C 6.020476 6.006551 15.783906 0.082342 C 7.183805 5.373848 15.340458 -0.159713 C 7.989900 5.976360 14.390888 -0.110020 C 7.658563 7.219751 13.852365 -0.050874 C 6.475978 7.824167 14.252296 -0.068723 C 5.669882 7.223271 15.204941 -0.136228 C 8.568242 7.894352 12.891916 0.603437 C 9.840454 15.580224 22.356868 0.126226 C 9.086151 14.413556 22.352138 -0.192353 C 9.511113 13.306832 23.078210 0.182343 C 7.371054 8.050020 0.160824 -0.210883 C 8.125357 9.216687 0.165554 0.084171 C 8.684434 12.043918 23.045099 -0.222934 C 9.576191 10.447149 15.161897 0.566438 C 10.359047 10.067266 16.382738 -0.027736 C 5.074270 10.366386 16.499335 -0.097854 C 5.802014 9.928939 17.587024 -0.138136 C 5.208399 9.146607 18.586733 0.060430 C 3.849191 8.861969 18.468717 -0.146938 C 9.754143 9.320701 17.386941 -0.110142 C 6.020471 8.579091 19.691923 0.083751 C 7.183798 9.211794 20.135371 -0.162092 C 7.989895 8.609282 21.084941 -0.110740 C 7.658560 7.365891 21.623464 -0.050986 C 6.475977 6.761475 21.223533 -0.069807 C 5.669881 7.362371 20.270889 -0.134084 C 8.568241 6.691290 22.583913 0.599894 C 6.520461 12.220875 13.118962 0.126767 C 5.766156 13.387543 13.123692 -0.192531 C 6.191114 14.494267 12.397620 0.182910 C 7.371043 14.432470 11.664453 -0.209568 C 8.125348 13.265803 11.659723 0.079841 C 5.364433 15.757181 12.430731 -0.222522 C 7.023790 1.180116 3.336620 0.567460 C 9.560918 14.015690 4.557462 -0.027021 C 4.885709 1.099353 4.674059 -0.095646 C 7.477949 13.877363 5.761748 -0.140222 C 8.071566 13.095031 6.761457 0.061984 C 9.430774 12.810393 6.643440 -0.147117 C 10.165822 13.269125 5.561664 -0.111952 C 7.259494 12.527515 7.866647 0.082342 C 6.096165 13.160218 8.310095 -0.159713 C 5.290070 12.557706 9.259665 -0.110019 C 5.621407 11.314315 9.798188 -0.050874 C 6.803992 10.709899 9.398257 -0.068723 C 7.610088 11.310795 8.445612 -0.136228 C 4.711728 10.639714 10.758637 0.603437 C 3.439516 2.953842 1.293685 0.126226 C 4.193819 4.120510 1.298415 -0.192353 C 3.768857 5.227234 0.572343 0.182343 C 5.908916 10.484046 23.489729 -0.210883 C 5.154613 9.317379 23.484999 0.084171 C 4.595536 6.490148 0.605454 -0.222934 C 3.703779 8.086917 8.488656 0.566438 C 2.920923 8.466800 7.267815 -0.027736 C 8.205700 8.167680 7.151218 -0.097855 C 7.477956 8.605127 6.063529 -0.138136 C 8.071571 9.387459 5.063820 0.060430 C 9.430779 9.672097 5.181836 -0.146938 C 3.525827 9.213365 6.263612 -0.110142 C 7.259499 9.954975 3.958630 0.083751 C 6.096172 9.322272 3.515182 -0.162092 C 5.290075 9.924784 2.565612 -0.110740 C 5.621410 11.168175 2.027089 -0.050986 C 6.803993 11.772591 2.427020 -0.069807 C 7.610089 11.171695 3.379664 -0.134084 C 4.711729 11.842776 1.066640 0.599894 C 6.759509 6.313191 10.531591 0.126768 C 7.513814 5.146523 10.526861 -0.192531 C 7.088856 4.039799 11.252933 0.182911 C 5.908927 4.101596 11.986100 -0.209568 C 5.154622 5.268263 11.990830 0.079841 C 7.915537 2.776885 11.219822 -0.222522 N 11.020382 15.642020 23.090035 -0.241823 N 7.700389 12.159079 12.385795 -0.241147 N 2.259588 2.892046 0.560518 -0.241823 N 5.579581 6.374987 11.264758 -0.241147 O 6.962676 17.086560 21.363308 -0.581947 O 11.667117 17.320787 20.281059 -0.554340 O 8.216321 9.001336 12.393836 -0.551593 O 3.020523 7.312029 12.623719 -0.558630 O 10.282687 10.714539 14.112521 -0.582908 O 8.347126 10.480312 15.194771 -0.552507 O 8.216322 5.584306 23.081994 -0.550398 O 9.660520 7.273613 22.852110 -0.555280 O 6.317294 1.447506 2.287245 -0.581947 O 1.612853 1.213279 3.369494 -0.554340 O 5.063649 9.532730 11.256717 -0.551593 O 10.259447 11.222037 11.026834 -0.558630 O 2.997283 7.819527 9.538032 -0.582908 O 4.932844 8.053754 8.455782 -0.552507 O 5.063648 12.949760 0.568559 -0.550398 O 3.619450 11.260453 0.798443 -0.555280 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 12.445125 17.081056 22.920224 0.846347 91.530384 0.19985252E+04 0.64838885E+05 16.796020 14.759340 0.197568 1.913402 0.998550 47.710446 132.762262 0.461875 0.408748 -1.134451 0.025388 0.049283 0.018067 0.058308 -0.067770 -0.011690 -0.029802 0.024039 0.058061 -0.087206 0.025182 0.062023 19.081461 17.821527 2.282615 -0.601017 19.661472 -3.249662 19.761385 -0.000004 2 Zn 9.125136 10.720043 12.555606 0.848115 91.406648 0.19948998E+04 0.64690366E+05 16.780451 14.745537 0.201550 1.914840 0.998557 47.670147 132.608237 0.462122 0.408725 -1.134494 0.026969 -0.048798 -0.018083 0.058614 0.066996 0.012245 -0.029920 0.024202 0.059509 -0.086944 0.025988 0.060956 19.063932 17.801591 -2.275633 0.596568 19.646197 -3.247854 19.744009 -0.000004 3 Zn 0.834845 1.453010 0.730329 0.846347 91.530383 0.19985252E+04 0.64838884E+05 16.796020 14.759340 0.197568 1.913403 0.998550 47.710446 132.762260 0.461875 0.408748 -1.134451 -0.025388 -0.049283 -0.018067 0.058308 -0.067770 -0.011690 -0.029802 0.024039 0.058061 -0.087206 0.025182 0.062023 19.081461 17.821526 2.282615 -0.601017 19.661472 -3.249662 19.761384 -0.000004 4 Zn 4.154834 7.814023 11.094947 0.848115 91.406648 0.19948998E+04 0.64690366E+05 16.780451 14.745537 0.201550 1.914840 0.998557 47.670147 132.608237 0.462122 0.408725 -1.134494 -0.026969 0.048798 0.018083 0.058614 0.066996 0.012245 -0.029920 0.024202 0.059509 -0.086944 0.025988 0.060956 19.063932 17.801591 -2.275633 0.596568 19.646196 -3.247854 19.744009 -0.000004 5 H 8.822541 16.924229 19.653610 0.113904 1.166225 0.84388515E+01 0.84418058E+02 1.867080 1.725087 -1.078007 2.367777 0.995934 3.668360 10.552694 0.463004 1.322421 -0.699318 0.022091 -0.018815 0.028359 0.040574 -0.007631 0.002497 -0.010297 0.005565 -0.000493 -0.013012 -0.000655 0.013667 1.932131 1.768851 -0.224404 0.275349 1.798449 -0.520372 2.229093 0.000001 6 H 6.720333 4.425438 17.815962 0.110838 1.236154 0.92555374E+01 0.94049818E+02 1.879044 1.759331 -1.260043 2.273578 0.994308 3.703357 10.479821 0.480646 1.254078 -0.713939 0.035297 -0.010669 0.001981 0.036927 -0.007887 -0.004848 -0.007557 0.009007 -0.011430 -0.014622 0.003620 0.011002 1.922978 2.586959 -0.155172 -0.146685 1.473440 -0.050055 1.708535 0.000001 7 H 3.420251 6.241327 16.335437 0.106335 1.014829 0.75338770E+01 0.73791269E+02 1.733553 1.654227 -1.275913 2.265417 0.993382 3.848822 11.218322 0.459110 1.362082 -0.689153 -0.017927 0.021922 -0.024451 0.037414 -0.007389 -0.002307 -0.010597 0.011211 0.010994 -0.016635 0.005835 0.010800 1.761361 1.751170 -0.124868 0.283545 1.559542 -0.340102 1.973372 -0.000000 8 H 8.826540 5.462774 18.144704 0.114839 1.032184 0.74948212E+01 0.73053114E+02 1.741159 1.640650 -1.079121 2.364133 0.996723 3.656449 10.508953 0.466581 1.346796 -0.693563 -0.037633 0.011826 0.002865 0.039552 -0.009742 0.000476 -0.005536 0.013891 -0.013742 -0.012563 -0.002167 0.014731 1.785565 2.471987 -0.097275 -0.057439 1.366296 -0.040474 1.518412 -0.000001 9 H 7.423510 4.524021 15.692142 0.112225 1.196865 0.92595347E+01 0.93484581E+02 1.805538 1.737966 -1.008689 2.395133 0.997687 3.494723 9.648307 0.495942 1.223276 -0.723125 0.011699 -0.032294 0.014492 0.037279 -0.008605 -0.008315 -0.009039 -0.010400 -0.029465 -0.019647 0.003928 0.015719 1.804332 1.585551 -0.170568 -0.004928 2.061627 -0.239064 1.765819 0.000002 10 H 8.780725 5.536521 14.100460 0.101473 1.114315 0.83182445E+01 0.82979493E+02 1.809932 1.710987 -1.119613 2.334079 0.996224 3.758833 10.826329 0.465237 1.319754 -0.699107 0.033008 -0.017513 -0.007936 0.038200 -0.012548 -0.005628 -0.004892 0.001147 -0.028858 -0.016177 -0.001213 0.017390 1.861490 2.187703 -0.314289 -0.297588 1.699765 0.165724 1.697002 0.000000 11 H 6.217681 8.655319 13.871049 0.122501 0.910067 0.65626868E+01 0.62438013E+02 1.654540 1.577986 -1.229970 2.306667 0.993758 3.696675 10.810046 0.452463 1.422839 -0.677973 -0.012579 0.037670 -0.015125 0.042498 -0.007955 -0.001578 -0.007273 -0.010712 -0.017839 -0.011766 -0.002486 0.014252 1.693782 1.510968 -0.177327 0.055259 1.985326 -0.323970 1.585050 -0.000001 12 H 4.862458 7.649169 15.467462 0.112874 0.976088 0.72348471E+01 0.70589919E+02 1.731884 1.654525 -1.331647 2.245142 0.992720 3.901087 11.583707 0.442430 1.418889 -0.677884 -0.030266 0.017144 0.008026 0.035698 -0.006433 -0.004134 -0.008509 0.008481 -0.010710 -0.014272 0.004761 0.009511 1.763479 2.084553 -0.286430 -0.305741 1.619974 0.082345 1.585912 -0.000001 13 H 9.549621 16.335467 21.860206 0.118639 0.980878 0.67000160E+01 0.63936589E+02 1.728481 1.583742 -1.230300 2.308537 0.994570 3.661498 10.647561 0.457202 1.403862 -0.681730 -0.018845 0.040565 -0.026588 0.052034 0.000256 0.008802 -0.006909 -0.019918 -0.005844 -0.015614 0.001141 0.014474 1.817129 1.530944 -0.191294 0.148942 2.183778 -0.533449 1.736663 -0.000001 14 H 8.280056 14.369522 21.850746 0.136797 1.106708 0.83304425E+01 0.81906997E+02 1.719526 1.654488 -0.954947 2.437772 0.998691 3.288914 8.959512 0.505548 1.232226 -0.721838 -0.030676 0.000273 -0.020385 0.036832 0.005455 0.011374 -0.003671 0.006188 -0.006153 -0.014039 0.000894 0.013145 1.721150 1.969636 0.048481 0.352511 1.604174 -0.049856 1.589640 0.000002 15 H 7.661887 7.294776 0.657485 0.123515 1.141677 0.86769455E+01 0.86733020E+02 1.787915 1.711120 -1.052665 2.380828 0.996941 3.528196 9.892747 0.484243 1.265392 -0.712551 0.008771 -0.025611 0.021918 0.034832 0.006301 0.012942 -0.008645 -0.000842 -0.008762 -0.019386 0.007115 0.012271 1.806910 1.685965 -0.240461 0.102725 2.224570 -0.223410 1.510197 0.000002 16 H 8.931453 9.258078 0.666946 0.101637 1.103946 0.79114146E+01 0.78159544E+02 1.816232 1.680509 -1.189347 2.307713 0.995502 3.772241 10.913149 0.463148 1.338624 -0.694655 0.037082 -0.001544 0.031684 0.048799 -0.002178 0.011839 -0.010349 0.000654 -0.001721 -0.014841 -0.001915 0.016756 1.885042 2.379423 0.170890 0.451524 1.617654 0.101902 1.658049 0.000001 17 H 9.288011 11.270877 22.898465 0.115068 1.025460 0.77131036E+01 0.75105916E+02 1.692931 1.629447 -0.722329 2.526053 0.998695 3.509327 9.815521 0.487280 1.290870 -0.706708 0.016603 -0.022952 0.001235 0.028354 -0.007994 -0.006135 0.000672 0.001911 -0.001293 -0.009503 -0.001192 0.010695 1.730349 1.746968 -0.348499 -0.100524 2.083962 0.187499 1.360117 0.000001 18 H 8.062930 12.089118 22.276456 0.116251 1.106439 0.88455339E+01 0.88265376E+02 1.719672 1.698850 -0.774403 2.502419 0.998966 3.438078 9.428132 0.501675 1.223537 -0.723284 -0.022171 0.003598 -0.018370 0.029017 -0.000821 0.002301 -0.003114 0.008193 0.019148 -0.007975 0.000077 0.007899 1.714982 1.745390 0.128358 0.295954 1.613818 0.056874 1.785738 0.000002 19 H 5.502550 10.876870 15.822220 0.114577 1.164198 0.84231647E+01 0.84224903E+02 1.865140 1.723692 -1.085079 2.365359 0.995850 3.665683 10.543933 0.463090 1.322742 -0.699251 0.022023 0.018371 -0.028260 0.040263 0.007357 -0.002704 -0.010208 0.004964 -0.001180 -0.012595 -0.000979 0.013574 1.929946 1.767246 0.223726 -0.274445 1.796485 -0.519001 2.226108 0.000001 20 H 6.720326 10.160204 17.659868 0.110523 1.241497 0.93040543E+01 0.94684580E+02 1.885953 1.765075 -1.269843 2.268995 0.994256 3.711477 10.517238 0.479307 1.255698 -0.713572 0.035227 0.011003 -0.001798 0.036949 0.007643 0.005130 -0.007460 0.008996 -0.011491 -0.014558 0.003718 0.010840 1.930367 2.599140 0.156355 0.147682 1.477893 -0.050289 1.714069 0.000001 21 H 10.060248 8.344315 19.140393 0.106960 1.012888 0.75154214E+01 0.73560397E+02 1.730931 1.651877 -1.269292 2.268442 0.993515 3.843213 11.195682 0.459602 1.361549 -0.689267 -0.017727 -0.021726 0.024096 0.036971 0.007674 0.002233 -0.010567 0.011286 0.011112 -0.016779 0.005835 0.010944 1.758637 1.748475 0.124532 -0.282867 1.557342 -0.339282 1.970094 -0.000000 22 H 8.826535 9.122868 17.331125 0.113295 1.037465 0.75371140E+01 0.73521308E+02 1.742023 1.641264 -1.066687 2.367872 0.996827 3.661075 10.504089 0.468506 1.340242 -0.694857 -0.038602 -0.011396 -0.002502 0.040326 0.010218 0.000031 -0.005428 0.013724 -0.014501 -0.012855 -0.002206 0.015061 1.786543 2.474026 0.097466 0.057463 1.366762 -0.040485 1.518841 -0.000001 23 H 7.423501 10.061621 19.783688 0.112836 1.191842 0.92093033E+01 0.92833599E+02 1.798848 1.731934 -0.992701 2.401735 0.997812 3.487776 9.615757 0.497463 1.221426 -0.723535 0.011530 0.032233 -0.014947 0.037354 0.008796 0.008581 -0.008777 -0.010163 -0.029524 -0.019770 0.004108 0.015662 1.797616 1.580213 0.169290 0.005078 2.052994 -0.237454 1.759641 0.000002 24 H 8.780718 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9.859719 12.292739 7.315116 0.106335 1.014829 0.75338770E+01 0.73791269E+02 1.733553 1.654227 -1.275913 2.265417 0.993382 3.848822 11.218322 0.459110 1.362082 -0.689153 0.017927 -0.021922 0.024451 0.037414 -0.007389 -0.002307 -0.010597 0.011211 0.010994 -0.016635 0.005835 0.010800 1.761361 1.751170 -0.124868 0.283545 1.559542 -0.340102 1.973372 -0.000000 36 H 4.453430 13.071292 5.505849 0.114839 1.032184 0.74948205E+01 0.73053107E+02 1.741159 1.640650 -1.079121 2.364133 0.996723 3.656449 10.508954 0.466581 1.346796 -0.693563 0.037633 -0.011826 -0.002865 0.039552 -0.009742 0.000476 -0.005536 0.013891 -0.013742 -0.012563 -0.002167 0.014731 1.785565 2.471987 -0.097275 -0.057439 1.366297 -0.040474 1.518412 -0.000001 37 H 5.856460 14.010045 7.958411 0.112225 1.196865 0.92595347E+01 0.93484581E+02 1.805538 1.737966 -1.008689 2.395133 0.997687 3.494723 9.648307 0.495942 1.223276 -0.723125 -0.011699 0.032294 -0.014492 0.037279 -0.008605 -0.008315 -0.009039 -0.010400 -0.029465 -0.019647 0.003928 0.015719 1.804332 1.585551 -0.170568 -0.004928 2.061627 -0.239064 1.765819 0.000002 38 H 4.499245 12.997545 9.550093 0.101473 1.114315 0.83182451E+01 0.82979499E+02 1.809932 1.710987 -1.119613 2.334079 0.996224 3.758833 10.826328 0.465237 1.319754 -0.699107 -0.033008 0.017513 0.007936 0.038200 -0.012548 -0.005628 -0.004892 0.001147 -0.028858 -0.016177 -0.001213 0.017390 1.861490 2.187703 -0.314289 -0.297588 1.699765 0.165724 1.697001 0.000000 39 H 7.062289 9.878747 9.779504 0.122501 0.910067 0.65626868E+01 0.62438013E+02 1.654540 1.577986 -1.229970 2.306667 0.993758 3.696675 10.810046 0.452463 1.422839 -0.677973 0.012579 -0.037670 0.015125 0.042498 -0.007955 -0.001578 -0.007273 -0.010712 -0.017839 -0.011766 -0.002486 0.014252 1.693782 1.510968 -0.177327 0.055259 1.985326 -0.323970 1.585050 -0.000001 40 H 8.417512 10.884897 8.183091 0.112874 0.976088 0.72348471E+01 0.70589919E+02 1.731884 1.654525 -1.331647 2.245142 0.992720 3.901087 11.583707 0.442430 1.418889 -0.677884 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1.711119 -1.052664 2.380828 0.996941 3.528196 9.892745 0.484243 1.265392 -0.712551 -0.008771 0.025611 -0.021918 0.034832 0.006301 0.012942 -0.008645 -0.000842 -0.008762 -0.019386 0.007115 0.012271 1.806910 1.685964 -0.240461 0.102725 2.224569 -0.223410 1.510196 0.000002 44 H 4.348517 9.275988 22.983607 0.101637 1.103947 0.79114194E+01 0.78159598E+02 1.816232 1.680509 -1.189347 2.307713 0.995502 3.772242 10.913150 0.463148 1.338623 -0.694655 -0.037082 0.001544 -0.031684 0.048799 -0.002178 0.011839 -0.010349 0.000654 -0.001721 -0.014841 -0.001915 0.016756 1.885042 2.379423 0.170890 0.451524 1.617654 0.101902 1.658049 0.000001 45 H 3.991959 7.263189 0.752088 0.115068 1.025460 0.77131037E+01 0.75105916E+02 1.692931 1.629447 -0.722329 2.526053 0.998695 3.509327 9.815521 0.487280 1.290870 -0.706708 -0.016603 0.022952 -0.001235 0.028354 -0.007994 -0.006135 0.000672 0.001911 -0.001293 -0.009503 -0.001192 0.010695 1.730349 1.746968 -0.348499 -0.100524 2.083962 0.187499 1.360117 0.000001 46 H 5.217040 6.444948 1.374097 0.116251 1.106439 0.88455323E+01 0.88265361E+02 1.719672 1.698850 -0.774403 2.502419 0.998966 3.438077 9.428131 0.501675 1.223538 -0.723284 0.022171 -0.003598 0.018370 0.029017 -0.000821 0.002301 -0.003114 0.008193 0.019148 -0.007975 0.000077 0.007899 1.714982 1.745390 0.128358 0.295954 1.613818 0.056874 1.785739 0.000002 47 H 7.777420 7.657196 7.828333 0.114577 1.164199 0.84231655E+01 0.84224916E+02 1.865141 1.723692 -1.085079 2.365359 0.995850 3.665683 10.543934 0.463090 1.322742 -0.699251 -0.022023 -0.018371 0.028260 0.040263 0.007357 -0.002704 -0.010208 0.004964 -0.001180 -0.012595 -0.000979 0.013574 1.929947 1.767246 0.223726 -0.274445 1.796485 -0.519001 2.226109 0.000001 48 H 6.559644 8.373862 5.990685 0.110523 1.241497 0.93040557E+01 0.94684597E+02 1.885954 1.765075 -1.269844 2.268995 0.994256 3.711477 10.517238 0.479307 1.255698 -0.713572 -0.035227 -0.011002 0.001798 0.036949 0.007643 0.005130 -0.007460 0.008996 -0.011491 -0.014558 0.003718 0.010840 1.930367 2.599140 0.156355 0.147682 1.477893 -0.050289 1.714069 0.000001 49 H 3.219722 10.189751 4.510160 0.106960 1.012888 0.75154214E+01 0.73560397E+02 1.730931 1.651877 -1.269292 2.268442 0.993515 3.843213 11.195682 0.459602 1.361549 -0.689267 0.017727 0.021726 -0.024096 0.036971 0.007674 0.002233 -0.010567 0.011286 0.011112 -0.016779 0.005835 0.010944 1.758637 1.748475 0.124532 -0.282867 1.557342 -0.339282 1.970094 -0.000000 50 H 4.453435 9.411198 6.319428 0.113295 1.037464 0.75371126E+01 0.73521295E+02 1.742023 1.641264 -1.066688 2.367872 0.996827 3.661075 10.504091 0.468505 1.340242 -0.694857 0.038602 0.011396 0.002502 0.040326 0.010218 0.000031 -0.005428 0.013724 -0.014501 -0.012855 -0.002206 0.015061 1.786543 2.474026 0.097466 0.057463 1.366762 -0.040485 1.518841 -0.000001 51 H 5.856469 8.472445 3.866865 0.112836 1.191842 0.92093031E+01 0.92833591E+02 1.798847 1.731934 -0.992701 2.401735 0.997812 3.487776 9.615755 0.497463 1.221426 -0.723535 -0.011530 -0.032233 0.014947 0.037354 0.008796 0.008581 -0.008777 -0.010163 -0.029524 -0.019770 0.004108 0.015662 1.797616 1.580213 0.169289 0.005078 2.052994 -0.237454 1.759641 0.000002 52 H 4.499252 9.484945 2.275183 0.102877 1.113647 0.83151758E+01 0.82975794E+02 1.812250 1.713036 -1.136214 2.327692 0.995937 3.761181 10.849605 0.463803 1.323405 -0.698334 -0.032678 -0.017031 -0.007672 0.037640 0.012675 0.005811 -0.004845 0.001326 -0.028880 -0.016331 -0.001206 0.017537 1.863956 2.190759 0.314908 0.298169 1.701973 0.165989 1.699136 0.000000 53 H 7.062288 12.603743 2.045773 0.122655 0.910653 0.65668628E+01 0.62471985E+02 1.653495 1.577095 -1.220237 2.310284 0.993863 3.693920 10.792632 0.453304 1.420329 -0.678443 0.012268 0.037582 -0.015368 0.042416 0.007972 0.002004 -0.007337 -0.010734 -0.018036 -0.012153 -0.002080 0.014234 1.692630 1.510063 0.177159 -0.055215 1.983804 -0.323548 1.584022 -0.000001 54 H 8.417513 11.597593 3.642185 0.111719 0.981819 0.72849292E+01 0.71176585E+02 1.735748 1.657879 -1.322623 2.247482 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-1.703696 11.984276 -2.013681 6.664592 -0.000001 136 C 7.513814 5.146523 10.526861 -0.192531 31.895687 0.44042920E+03 0.10378492E+05 8.703771 6.982266 0.243450 2.056728 0.999109 29.474516 84.576252 0.626181 0.415095 -1.066037 0.004173 0.017594 -0.002645 0.018275 0.000781 0.001781 0.010064 0.027647 0.034395 -0.022537 0.007553 0.014984 9.791730 8.514346 -2.324555 -1.365468 14.507850 -2.207100 6.352995 0.000003 137 C 7.088856 4.039799 11.252933 0.182911 31.062842 0.38051511E+03 0.86124511E+04 8.755320 6.593842 -0.092294 1.998190 0.999271 25.116817 69.774911 0.631560 0.428486 -1.061579 0.020255 -0.022134 0.010569 0.031810 -0.017938 0.018492 0.006729 -0.009665 0.002158 -0.030491 0.009292 0.021199 10.631999 10.456879 -4.557336 -1.555799 15.515972 -1.306906 5.923147 0.000001 138 C 5.908927 4.101596 11.986100 -0.209568 33.326363 0.47179516E+03 0.11320427E+05 8.969668 7.237180 0.125260 2.008894 0.999070 30.250549 87.843137 0.613169 0.416310 -1.064322 0.001417 0.012703 0.015820 0.020338 0.003585 -0.001301 -0.012005 -0.025418 0.014220 -0.015583 -0.004654 0.020238 10.063433 11.012270 -3.206092 -2.079120 13.288863 -0.177768 5.889165 0.000002 139 C 5.154622 5.268263 11.990830 0.079841 28.691485 0.38147522E+03 0.87165791E+04 8.313654 6.636670 0.006199 2.006370 0.999161 27.166329 78.056338 0.619100 0.432978 -1.049467 0.040752 0.040024 -0.012231 0.058414 0.019606 0.004885 0.004898 0.020080 0.085096 -0.036252 0.005844 0.030408 9.403520 9.838789 -2.798628 -1.874000 12.256943 -0.864707 6.114829 0.000000 140 C 7.915537 2.776885 11.219822 -0.222522 28.807454 0.41840948E+03 0.97704301E+04 8.231391 6.763957 0.008254 1.993398 0.998975 29.365087 84.910292 0.639680 0.410045 -1.065316 0.026885 0.021831 0.079604 0.086811 0.003031 0.011505 -0.014630 0.016761 0.026663 -0.022709 0.001441 0.021268 9.685505 9.720065 -4.213786 1.276272 12.711268 -0.268567 6.625183 0.000002 141 N 11.020382 15.642020 23.090035 -0.241823 36.597525 0.55879412E+03 0.13719632E+05 9.177883 7.635062 -0.073122 2.003373 0.997384 28.159052 77.654521 0.637692 0.391205 -1.102096 -0.092169 -0.118575 0.009020 0.150454 -0.053565 0.035543 -0.018912 0.031539 0.052961 -0.065214 -0.009618 0.074832 10.235731 11.355975 2.238969 1.847221 11.816377 -2.142064 7.534841 -0.000002 142 N 7.700389 12.159079 12.385795 -0.241147 36.561225 0.55807108E+03 0.13696803E+05 9.170174 7.628713 -0.071933 2.004064 0.997398 28.142829 77.583532 0.638164 0.391061 -1.102249 -0.093209 0.119793 -0.007953 0.151992 0.053547 -0.036371 -0.018265 0.032263 0.053997 -0.065637 -0.009558 0.075195 10.226853 11.345080 -2.233751 -1.847078 11.805830 -2.140812 7.529648 -0.000002 143 N 2.259588 2.892046 0.560518 -0.241823 36.597526 0.55879413E+03 0.13719632E+05 9.177883 7.635062 -0.073122 2.003373 0.997384 28.159052 77.654524 0.637692 0.391205 -1.102096 0.092169 0.118575 -0.009020 0.150454 -0.053565 0.035543 -0.018912 0.031539 0.052961 -0.065214 -0.009618 0.074832 10.235731 11.355975 2.238970 1.847221 11.816378 -2.142064 7.534841 -0.000002 144 N 5.579581 6.374987 11.264758 -0.241147 36.561229 0.55807116E+03 0.13696806E+05 9.170174 7.628714 -0.071934 2.004064 0.997398 28.142831 77.583537 0.638164 0.391061 -1.102249 0.093209 -0.119793 0.007953 0.151992 0.053547 -0.036371 -0.018265 0.032263 0.053997 -0.065637 -0.009558 0.075195 10.226853 11.345081 -2.233752 -1.847078 11.805830 -2.140812 7.529648 -0.000002 145 O 6.962676 17.086560 21.363308 -0.581947 37.129368 0.57933507E+03 0.14163922E+05 8.766382 7.395639 0.437865 2.188944 0.995896 27.894016 73.508597 0.707619 0.354040 -1.145022 -0.014240 0.012074 -0.029414 0.034839 -0.020790 0.031759 -0.001526 -0.020377 0.153764 -0.055569 -0.006876 0.062445 9.817456 8.225945 -0.666199 0.545922 6.189528 -2.650798 15.036895 -0.000002 146 O 11.667117 17.320787 20.281059 -0.554340 31.812583 0.49550415E+03 0.11664679E+05 7.901639 6.881747 0.705529 2.277739 0.996088 27.404607 71.155481 0.725938 0.358411 -1.140090 0.005707 0.012689 -0.005230 0.014864 -0.002357 0.008563 0.039316 0.001774 -0.274700 -0.102612 0.047198 0.055414 8.492706 13.200821 0.587242 -0.700166 5.359428 -0.648894 6.917870 -0.000000 147 O 8.216321 9.001336 12.393836 -0.551593 38.942007 0.61532410E+03 0.15310398E+05 9.134053 7.720633 0.059628 2.077575 0.993597 27.805493 74.527626 0.677627 0.363273 -1.134837 -0.014810 -0.022490 -0.005327 0.027450 0.001095 0.057455 -0.004666 -0.098727 -0.001352 -0.087283 0.036770 0.050513 10.192435 7.414076 -0.100116 0.444920 15.294409 -3.299116 7.868821 -0.000004 148 O 3.020523 7.312029 12.623719 -0.558630 40.719766 0.60758541E+03 0.15054162E+05 9.410268 7.641115 0.152526 2.106902 0.994339 27.747908 73.960616 0.685993 0.360361 -1.138326 -0.011050 0.026302 0.008416 0.029744 -0.021390 -0.007320 0.038946 0.082221 0.034169 -0.068794 0.018093 0.050701 10.749494 15.066947 -2.556135 -4.582945 7.754948 0.351210 9.426588 -0.000003 149 O 10.282687 10.714539 14.112521 -0.582908 37.089789 0.57856654E+03 0.14138851E+05 8.755231 7.386721 0.445939 2.191696 0.995835 27.888913 73.451873 0.708702 0.353656 -1.145461 -0.013093 -0.011864 0.029828 0.034668 0.020705 -0.032427 -0.000821 -0.019879 0.149114 -0.055199 -0.006273 0.061472 9.804292 8.215094 0.665535 -0.546624 6.181867 -2.646072 15.015916 -0.000002 150 O 8.347126 10.480312 15.194771 -0.552507 31.805713 0.49533957E+03 0.11660383E+05 7.902769 6.882378 0.704610 2.277581 0.995948 27.392182 71.132823 0.725590 0.358596 -1.139890 0.007736 -0.012469 0.006429 0.016020 0.002830 -0.007400 0.039967 0.004414 -0.278142 -0.103938 0.048867 0.055070 8.494315 13.204490 -0.587573 0.700886 5.360117 -0.648704 6.918337 -0.000000 151 O 8.216322 5.584306 23.081994 -0.550398 38.851677 0.61352303E+03 0.15253159E+05 9.116967 7.706965 0.069121 2.080918 0.993549 27.773745 74.392440 0.678594 0.363051 -1.135103 -0.013938 0.023839 0.005473 0.028152 -0.000538 -0.056981 -0.004406 -0.099150 -0.002855 -0.086944 0.036024 0.050920 10.172219 7.398597 0.100248 -0.444445 15.263152 -3.292193 7.854907 -0.000004 152 O 9.660520 7.273613 22.852110 -0.555280 40.590268 0.60521300E+03 0.14979894E+05 9.388719 7.625083 0.160234 2.109786 0.994400 27.700419 73.782584 0.686900 0.360257 -1.138471 -0.012911 -0.028246 -0.008830 0.032287 0.022812 0.007954 0.039743 0.082682 0.031065 -0.069649 0.017091 0.052558 10.723399 15.029745 2.548913 4.569920 7.736378 0.350853 9.404075 -0.000003 153 O 6.317294 1.447506 2.287245 -0.581947 37.129366 0.57933506E+03 0.14163921E+05 8.766382 7.395639 0.437865 2.188944 0.995896 27.894016 73.508596 0.707619 0.354040 -1.145022 0.014240 -0.012074 0.029414 0.034839 -0.020790 0.031759 -0.001526 -0.020377 0.153764 -0.055569 -0.006876 0.062445 9.817456 8.225944 -0.666199 0.545922 6.189528 -2.650798 15.036894 -0.000002 154 O 1.612853 1.213279 3.369494 -0.554340 31.812581 0.49550412E+03 0.11664678E+05 7.901639 6.881746 0.705529 2.277738 0.996088 27.404607 71.155480 0.725938 0.358411 -1.140090 -0.005707 -0.012689 0.005230 0.014864 -0.002357 0.008563 0.039316 0.001774 -0.274700 -0.102612 0.047198 0.055414 8.492706 13.200821 0.587242 -0.700166 5.359428 -0.648894 6.917870 -0.000000 155 O 5.063649 9.532730 11.256717 -0.551593 38.942005 0.61532405E+03 0.15310396E+05 9.134052 7.720633 0.059628 2.077575 0.993597 27.805492 74.527622 0.677627 0.363273 -1.134837 0.014810 0.022490 0.005327 0.027450 0.001095 0.057455 -0.004666 -0.098727 -0.001352 -0.087283 0.036770 0.050513 10.192435 7.414076 -0.100116 0.444920 15.294408 -3.299116 7.868821 -0.000004 156 O 10.259447 11.222037 11.026834 -0.558630 40.719768 0.60758545E+03 0.15054164E+05 9.410269 7.641115 0.152526 2.106902 0.994339 27.747909 73.960620 0.685993 0.360361 -1.138326 0.011051 -0.026302 -0.008416 0.029744 -0.021390 -0.007320 0.038946 0.082221 0.034169 -0.068794 0.018093 0.050701 10.749495 15.066948 -2.556135 -4.582945 7.754948 0.351210 9.426588 -0.000003 157 O 2.997283 7.819527 9.538032 -0.582908 37.089790 0.57856656E+03 0.14138851E+05 8.755232 7.386721 0.445938 2.191696 0.995835 27.888913 73.451874 0.708702 0.353656 -1.145461 0.013093 0.011864 -0.029828 0.034668 0.020705 -0.032427 -0.000821 -0.019879 0.149114 -0.055199 -0.006273 0.061473 9.804293 8.215095 0.665535 -0.546624 6.181867 -2.646073 15.015916 -0.000002 158 O 4.932844 8.053754 8.455782 -0.552507 31.805717 0.49533966E+03 0.11660385E+05 7.902770 6.882379 0.704610 2.277581 0.995948 27.392183 71.132829 0.725589 0.358596 -1.139890 -0.007736 0.012469 -0.006429 0.016020 0.002830 -0.007400 0.039967 0.004414 -0.278142 -0.103938 0.048867 0.055070 8.494316 13.204492 -0.587573 0.700886 5.360118 -0.648704 6.918338 -0.000000 159 O 5.063648 12.949760 0.568559 -0.550398 38.851675 0.61352300E+03 0.15253158E+05 9.116967 7.706965 0.069121 2.080918 0.993549 27.773744 74.392439 0.678594 0.363051 -1.135103 0.013938 -0.023839 -0.005473 0.028152 -0.000538 -0.056981 -0.004406 -0.099150 -0.002855 -0.086944 0.036024 0.050920 10.172219 7.398597 0.100248 -0.444445 15.263153 -3.292193 7.854907 -0.000005 160 O 3.619450 11.260453 0.798443 -0.555280 40.590269 0.60521301E+03 0.14979895E+05 9.388720 7.625083 0.160234 2.109786 0.994400 27.700419 73.782586 0.686900 0.360257 -1.138471 0.012911 0.028246 0.008830 0.032287 0.022812 0.007954 0.039743 0.082682 0.031065 -0.069649 0.017091 0.052558 10.723400 15.029746 2.548914 4.569920 7.736379 0.350853 9.404076 -0.000003 ****************************************************** 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 -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 59432 The rms potential error without charges in kcal/mol is= 4.13053 The rms potential error with partial charges in kcal/mol is= 0.45055 The RRMSE value at monopole order= 0.10908 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46209 The RRMSE value at monopole order with cloud penetration is= 0.11187 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26794 The RRMSE value at dipole order= 0.06487 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26180 The RRMSE value at dipole order with cloud penetration= 0.06338 ****************************************************** 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.