170 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.019200 0.000000 0.000000 }, { -0.128410 11.018452 0.000000 }, { -0.491774 -0.497538 17.024433 }] Zn 4.615395 6.825369 13.916282 0.925445 Zn 8.861453 3.245992 2.976211 0.842090 Zn 3.382009 5.577525 11.620367 0.925445 Zn 7.502397 1.871005 5.536005 0.842089 Zn 5.783621 3.695545 3.108151 0.925444 Zn 1.537563 7.274922 14.048222 0.842089 Zn 7.017007 4.943389 5.404066 0.925444 Zn 2.896619 8.649909 11.488428 0.842089 H 6.072128 7.162267 0.631606 0.123353 H 7.432058 8.952857 3.946264 0.119632 H 7.330944 10.953140 0.500518 0.113204 H -0.085162 8.663078 2.174020 0.123092 H 9.584735 7.964632 16.760554 0.130289 H 6.942160 2.414801 15.020657 0.124834 H 7.510642 4.573015 14.503114 0.118570 H 8.600523 6.734767 15.184092 0.131459 H 0.131582 7.707325 4.225464 0.128654 H 7.752973 2.162645 0.122576 0.091222 H 10.396425 5.555039 4.577870 0.090685 H 3.553883 4.614503 7.880610 0.123353 H 1.779263 3.233799 4.565953 0.119632 H -0.222063 3.311596 8.011698 0.113204 H 1.981421 10.753886 6.338196 0.123092 H 2.300732 0.595246 8.776095 0.130289 H 7.819391 3.302316 10.515992 0.124836 H 5.667948 2.708722 11.033535 0.118572 H 3.519044 1.593723 10.352558 0.131459 H 2.939635 10.548294 4.286752 0.128654 H 8.572752 2.992034 8.389641 0.091222 H 5.211394 0.309229 3.934346 0.090685 H 4.326888 3.358647 16.392827 0.123353 H 2.966958 1.568057 13.078169 0.119632 H 3.068072 -0.432226 16.523915 0.113205 H 10.484178 1.857836 14.850413 0.123092 H 0.814281 2.556282 0.263879 0.130289 H 3.456856 8.106113 2.003776 0.124837 H 2.888374 5.947899 2.521319 0.118571 H 1.798493 3.786147 1.840341 0.131460 H 10.267434 2.813589 12.798969 0.128657 H 2.646043 8.358269 16.901857 0.091222 H 0.002591 4.965875 12.446563 0.090685 H 6.845133 5.906411 9.143823 0.123353 H 8.619753 7.287115 12.458480 0.119632 H 10.621079 7.209318 9.012735 0.113204 H 8.417595 -0.232972 10.686237 0.123092 H 8.098284 9.925668 8.248338 0.130289 H 2.579625 7.218598 6.508441 0.124839 H 4.731068 7.812192 5.990898 0.118572 H 6.879972 8.927191 6.671875 0.131460 H 7.459381 -0.027380 12.737681 0.128656 H 1.826264 7.528880 8.634792 0.091222 H 5.187622 10.211685 13.090087 0.090685 C 7.447594 10.145843 2.335752 -0.023997 C 6.424610 7.911303 1.053812 -0.133561 C 8.035963 0.341911 3.042266 0.604790 C 6.625009 9.068351 0.333679 -0.022579 C 7.237909 8.981629 3.037159 -0.128156 C 5.780148 8.612698 15.887201 0.599645 C 6.747002 7.853970 2.412362 -0.042107 C 7.161665 10.177634 0.984012 -0.111621 C 6.562385 6.559041 3.137603 0.593768 C 10.617989 7.801514 2.322133 -0.088282 C 9.302201 7.103530 16.968252 -0.128439 C 7.315737 2.973361 15.664181 -0.122583 C 7.670165 4.243880 15.359443 -0.069738 C 8.715486 6.373927 16.031909 -0.113942 C 10.752321 7.237303 3.530867 -0.113117 C 8.258382 5.050811 16.288977 0.063320 C 10.002371 7.091723 1.273428 0.059386 C 7.522707 2.533922 16.939311 0.128103 C 9.547119 5.799466 1.567950 0.100573 C 10.284327 5.936615 3.736863 0.132104 C 8.933519 5.015907 0.554997 0.116501 C 0.586538 3.204362 6.176464 -0.023998 C 2.809006 4.253316 7.458404 -0.133561 C 10.396660 2.730281 5.469950 0.604789 C 1.654371 4.039448 8.178538 -0.022578 C 1.748230 3.427600 5.475058 -0.128155 C 1.608374 4.392023 9.649449 0.599644 C 2.870092 3.931615 6.099854 -0.042107 C 0.551417 3.489901 7.528204 -0.111621 C 4.162781 4.131309 5.374613 0.593768 C 2.967653 0.061501 6.190084 -0.088281 C 3.158483 0.887795 8.568397 -0.128439 C 7.265223 2.922255 9.872469 -0.122583 C 5.998921 2.553045 10.177206 -0.069738 C 3.881199 1.482973 9.504741 -0.113942 C 3.533391 -0.066247 4.981349 -0.113117 C 5.198899 1.955465 9.247672 0.063320 C 3.670223 0.685349 7.238789 0.059386 C 7.707044 2.720420 8.597339 0.128103 C 4.957087 1.155629 6.944266 0.100573 C 4.828538 0.416872 4.775353 0.132104 C 5.733441 1.778318 7.957220 0.116501 C 2.951422 0.375071 14.688681 -0.023997 C 3.974406 2.609611 15.970621 -0.133561 C 2.363053 10.179003 13.982167 0.604790 C 3.774007 1.452563 16.690754 -0.022579 C 3.161107 1.539285 13.987274 -0.128156 C 4.618868 1.908216 1.137232 0.599645 C 3.652014 2.666944 14.612071 -0.042106 C 3.237351 0.343280 16.040421 -0.111621 C 3.836631 3.961873 13.886830 0.593768 C -0.218973 2.719400 14.702300 -0.088282 C 1.096815 3.417384 0.056181 -0.128439 C 3.083279 7.547553 1.360252 -0.122584 C 2.728851 6.277034 1.664990 -0.069738 C 1.683530 4.146987 0.992524 -0.113943 C -0.353305 3.283611 13.493566 -0.113118 C 2.140634 5.470103 0.735456 0.063320 C 0.396645 3.429191 15.751005 0.059385 C 2.876309 7.986992 0.085122 0.128103 C 0.851897 4.721448 15.456483 0.100572 C 0.114689 4.584299 13.287570 0.132103 C 1.465497 5.505007 16.469436 0.116500 C 9.812478 7.316552 10.847969 -0.023998 C 7.590010 6.267598 9.566029 -0.133561 C 0.002356 7.790633 11.554483 0.604789 C 8.744645 6.481466 8.845895 -0.022579 C 8.650786 7.093314 11.549375 -0.128155 C 8.790642 6.128891 7.374984 0.599644 C 7.528924 6.589299 10.924579 -0.042107 C 9.847599 7.031013 9.496229 -0.111621 C 6.236235 6.389605 11.649820 0.593768 C 7.431363 10.459413 10.834349 -0.088282 C 7.240533 9.633119 8.456036 -0.128439 C 3.133793 7.598659 7.151964 -0.122584 C 4.400095 7.967869 6.847227 -0.069738 C 6.517817 9.037941 7.519692 -0.113943 C 6.865625 10.587161 12.043084 -0.113118 C 5.200117 8.565449 7.776761 0.063320 C 6.728793 9.835565 9.785644 0.059385 C 2.691972 7.800494 8.427094 0.128103 C 5.441929 9.365285 10.080167 0.100572 C 5.570478 10.104042 12.249080 0.132104 C 4.665575 8.742596 9.067213 0.116500 N 9.695226 5.226895 2.798817 -0.267932 N 8.561829 3.761369 0.878461 -0.259861 N 5.531345 1.014204 5.713400 -0.267932 N 6.983563 2.164603 7.633756 -0.259861 N 0.703790 5.294019 14.225616 -0.267932 N 1.837187 6.759545 16.145972 -0.259861 N 4.867671 9.506710 11.311033 -0.267931 N 3.415453 8.356311 9.390677 -0.259861 O 4.970099 7.677211 15.548585 -0.588732 O 6.240975 9.462431 15.163662 -0.553783 O 8.470779 1.312486 2.368780 -0.555170 O 7.979198 0.340223 4.306501 -0.559440 O 6.166382 5.563074 2.493228 -0.545119 O 6.839036 6.584753 4.369150 -0.555516 O 2.534358 5.212918 9.988065 -0.588732 O 0.764069 3.921325 10.372987 -0.553783 O 9.431218 2.284184 6.143437 -0.555170 O 10.397687 2.787061 4.205716 -0.559440 O 5.154066 4.538891 6.018988 -0.545119 O 4.140295 3.854377 4.143066 -0.555516 O 5.428917 2.843703 1.475848 -0.588732 O 4.158041 1.058483 1.860771 -0.553783 O 1.928237 9.208428 14.655653 -0.555170 O 2.419818 10.180691 12.717932 -0.559440 O 4.232634 4.957840 14.531205 -0.545119 O 3.559980 3.936161 12.655283 -0.555516 O 7.864658 5.307996 7.036368 -0.588732 O 9.634947 6.599589 6.651446 -0.553783 O 0.967798 8.236730 10.880996 -0.555170 O 0.001329 7.733853 12.818717 -0.559440 O 5.244950 5.982023 11.005445 -0.545119 O 6.258721 6.666537 12.881367 -0.555516 O 3.066650 7.122699 12.768325 -0.954090 O 7.332366 3.398215 4.256108 -0.954090 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 4.615395 6.825369 13.916282 0.925445 83.801620 0.18295763E+04 0.58277903E+05 16.032833 14.308458 0.011395 1.870591 0.998239 46.589208 130.029828 0.458233 0.419630 -1.122835 -0.004716 0.000521 0.040008 0.040289 -0.022569 0.010296 -0.064938 0.072224 0.022866 -0.086676 0.019982 0.066693 17.546068 16.414222 0.930933 1.066281 15.768288 2.567643 20.455693 -0.000006 2 Zn 8.861453 3.245992 2.976211 0.842090 92.988289 0.20288978E+04 0.66063599E+05 16.946192 14.851856 0.394247 1.967152 0.997152 48.036519 133.850488 0.461393 0.407692 -1.135346 -0.001467 -0.077830 0.058009 0.097081 -0.055670 -0.055218 0.049103 0.144457 -0.091310 -0.095505 -0.039598 0.135103 18.876365 16.858781 2.823304 -0.769469 20.551368 -4.182808 19.218946 0.000002 3 Zn 3.382009 5.577525 11.620367 0.925445 83.801615 0.18295757E+04 0.58277879E+05 16.032832 14.308455 0.011395 1.870591 0.998239 46.589203 130.029809 0.458233 0.419630 -1.122835 -0.000576 0.004710 -0.040008 0.040289 -0.023404 -0.065053 0.009539 -0.071152 0.022865 -0.086675 0.019982 0.066693 17.546067 15.746691 0.923158 2.555043 16.435820 1.096138 20.455691 -0.000006 4 Zn 7.502397 1.871005 5.536005 0.842089 92.988282 0.20288983E+04 0.66063621E+05 16.946192 14.851859 0.394246 1.967152 0.997152 48.036524 133.850511 0.461393 0.407692 -1.135346 0.077807 0.002374 -0.058009 0.097081 -0.057338 0.049743 -0.054642 -0.141822 -0.091311 -0.095505 -0.039598 0.135103 18.876364 20.485069 2.865567 -4.173552 16.925087 -0.818156 19.218934 0.000002 5 Zn 5.783621 3.695545 3.108151 0.925444 83.801634 0.18295767E+04 0.58277921E+05 16.032837 14.308461 0.011395 1.870591 0.998239 46.589214 130.029860 0.458233 0.419630 -1.122835 0.004716 -0.000521 -0.040008 0.040289 -0.022569 0.010296 -0.064938 0.072224 0.022866 -0.086675 0.019982 0.066693 17.546072 16.414226 0.930933 1.066282 15.768292 2.567643 20.455698 -0.000006 6 Zn 1.537563 7.274922 14.048222 0.842089 92.988319 0.20288986E+04 0.66063635E+05 16.946197 14.851860 0.394246 1.967152 0.997152 48.036528 133.850530 0.461393 0.407692 -1.135346 0.001467 0.077830 -0.058009 0.097081 -0.055670 -0.055218 0.049103 0.144457 -0.091311 -0.095505 -0.039598 0.135103 18.876370 16.858785 2.823305 -0.769470 20.551374 -4.182810 19.218952 0.000002 7 Zn 7.017007 4.943389 5.404066 0.925444 83.801636 0.18295763E+04 0.58277905E+05 16.032835 14.308458 0.011395 1.870591 0.998239 46.589211 130.029843 0.458233 0.419630 -1.122835 0.000576 -0.004710 0.040008 0.040289 -0.023404 -0.065053 0.009539 -0.071152 0.022865 -0.086675 0.019982 0.066693 17.546071 15.746694 0.923158 2.555044 16.435824 1.096139 20.455695 -0.000006 8 Zn 2.896619 8.649909 11.488428 0.842089 92.988325 0.20288994E+04 0.66063668E+05 16.946199 14.851864 0.394246 1.967152 0.997152 48.036537 133.850567 0.461393 0.407692 -1.135346 -0.077807 -0.002374 0.058009 0.097081 -0.057338 0.049743 -0.054642 -0.141822 -0.091311 -0.095505 -0.039598 0.135103 18.876371 20.485077 2.865568 -4.173554 16.925094 -0.818157 19.218942 0.000002 9 H 6.072128 7.162267 0.631606 0.123353 0.973536 0.73911550E+01 0.72307821E+02 1.713907 1.662058 -1.346312 2.246176 0.994159 3.791174 11.174363 0.446706 1.401559 -0.681790 -0.014341 -0.032563 -0.019734 0.040688 0.008762 0.004165 0.011249 -0.017565 -0.007770 -0.011183 -0.008867 0.020050 1.733204 1.555967 0.208460 0.160025 1.960585 0.210907 1.683060 -0.000003 10 H 7.432058 8.952857 3.946264 0.119632 1.054949 0.79551369E+01 0.78551947E+02 1.748879 1.677673 -1.274367 2.275320 0.995730 3.687451 10.599834 0.467518 1.326778 -0.697511 0.009877 -0.002030 0.037279 0.038619 0.001309 0.006502 -0.002265 0.006678 0.039995 -0.010854 -0.004831 0.015685 1.764587 1.394706 -0.001625 0.089551 1.661014 -0.020189 2.238041 0.000001 11 H 7.330944 10.953140 0.500518 0.113204 1.130736 0.83564711E+01 0.83654797E+02 1.841001 1.724330 -1.326349 2.249690 0.993927 3.797898 11.043423 0.458553 1.334286 -0.695543 0.006358 0.031031 -0.018603 0.036734 0.001447 -0.001900 -0.009750 -0.011574 -0.014325 -0.010154 -0.003527 0.013681 1.900591 1.446290 0.177280 -0.022785 2.498430 -0.335594 1.757053 0.000005 12 H -0.085162 8.663078 2.174020 0.123092 0.994173 0.71804252E+01 0.67699294E+02 1.573211 1.513886 -0.742837 2.537988 0.999785 3.103516 8.149879 0.542756 1.196927 -0.730609 0.011230 0.037675 -0.002983 0.039426 0.009571 0.004899 -0.001061 -0.023888 0.011660 -0.018361 0.004955 0.013407 1.579971 1.428851 0.240017 -0.034415 1.975023 -0.079870 1.336041 0.000004 13 H 9.584735 7.964632 16.760554 0.130289 0.967752 0.70467544E+01 0.66393663E+02 1.570963 1.520912 -0.722023 2.552421 0.999862 3.107455 8.265131 0.528102 1.230979 -0.722596 0.008498 0.036253 -0.013855 0.039729 0.009399 0.004649 -0.006289 -0.022109 0.018543 -0.019316 0.005125 0.014191 1.576361 1.413377 0.192493 -0.058103 1.938167 -0.141607 1.377540 0.000009 14 H 6.942160 2.414801 15.020657 0.124834 0.942404 0.65284475E+01 0.60573178E+02 1.555638 1.470864 -0.746607 2.532514 0.999852 3.180594 8.498389 0.531214 1.242700 -0.718189 -0.017414 -0.021217 -0.025504 0.037468 0.008293 0.008059 0.000147 -0.024639 0.027663 -0.021392 0.008238 0.013155 1.587211 1.450514 0.246021 0.252782 1.616248 0.358137 1.694872 -0.000003 15 H 7.510642 4.573015 14.503114 0.118570 0.954622 0.67947864E+01 0.64204637E+02 1.618810 1.538258 -0.842115 2.487922 0.999242 3.359665 9.306236 0.496365 1.305912 -0.703515 -0.011198 0.013303 -0.033236 0.037510 0.007634 0.006434 0.000009 -0.012873 0.030685 -0.016393 0.003953 0.012440 1.644810 1.385156 -0.037368 0.190577 1.443885 -0.282067 2.105389 -0.000004 16 H 8.600523 6.734767 15.184092 0.131459 0.889157 0.62247702E+01 0.57620423E+02 1.554798 1.481304 -0.784415 2.525865 0.999655 3.249923 8.948758 0.500561 1.321893 -0.700450 -0.004177 0.019983 -0.033510 0.039238 0.007539 0.004568 -0.005738 -0.017898 0.016909 -0.016349 0.004425 0.011924 1.580070 1.312141 -0.040718 0.096495 1.400588 -0.262818 2.027479 0.000002 17 H 0.131582 7.707325 4.225464 0.128654 0.960768 0.66232963E+01 0.61140226E+02 1.526579 1.443910 -0.761435 2.528644 0.999813 3.053572 7.909856 0.562103 1.180422 -0.733845 0.011012 0.021556 0.029452 0.038123 0.008777 0.008025 0.000494 -0.021300 0.015986 -0.018762 0.005860 0.012902 1.551946 1.430234 0.190513 0.286482 1.442372 0.285659 1.783231 0.000000 18 H 7.752973 2.162645 0.122576 0.091222 1.118906 0.77675166E+01 0.76466243E+02 1.842627 1.671665 -1.174627 2.316277 0.995202 3.772049 10.930411 0.461181 1.349110 -0.692579 -0.017435 -0.042420 0.007230 0.046430 0.010095 0.003793 0.003034 -0.019829 -0.008217 -0.013323 -0.003152 0.016475 1.939226 1.549329 0.385919 -0.083006 2.697648 -0.344692 1.570700 0.000004 19 H 10.396425 5.555039 4.577870 0.090685 1.095344 0.77720056E+01 0.76947868E+02 1.846932 1.695330 -1.301967 2.251334 0.993844 3.945068 11.674391 0.446104 1.386778 -0.684016 0.007105 -0.016174 0.042563 0.046083 0.009178 0.011070 -0.007326 -0.009316 0.015552 -0.019903 0.007667 0.012236 1.925459 1.497677 -0.087912 0.139458 1.679415 -0.460571 2.599284 0.000002 20 H 3.553883 4.614503 7.880610 0.123353 0.973536 0.73911527E+01 0.72307791E+02 1.713907 1.662057 -1.346312 2.246177 0.994159 3.791174 11.174361 0.446706 1.401558 -0.681790 0.032394 0.014720 0.019734 0.040688 0.008965 0.011200 0.004296 0.017152 -0.007770 -0.011183 -0.008867 0.020050 1.733203 1.955670 0.213117 0.209027 1.560880 0.162471 1.683059 -0.000003 21 H 1.779263 3.233799 4.565953 0.119632 1.054949 0.79551383E+01 0.78551965E+02 1.748879 1.677674 -1.274367 2.275320 0.995730 3.687451 10.599835 0.467518 1.326779 -0.697511 0.002145 -0.009853 -0.037279 0.038619 0.001231 -0.002341 0.006476 -0.006737 0.039995 -0.010854 -0.004831 0.015685 1.764587 1.661016 0.001479 -0.021231 1.394705 0.089310 2.238040 0.000001 22 H -0.222063 3.311596 8.011698 0.113204 1.130735 0.83564614E+01 0.83654681E+02 1.841001 1.724329 -1.326349 2.249690 0.993927 3.797897 11.043422 0.458553 1.334287 -0.695543 -0.030955 -0.006719 0.018603 0.036734 0.001581 -0.009727 -0.002014 0.011504 -0.014325 -0.010154 -0.003527 0.013681 1.900590 2.494153 0.189492 -0.335305 1.450564 -0.026694 1.757053 0.000005 23 H 1.981421 10.753886 6.338196 0.123092 0.994172 0.71804235E+01 0.67699274E+02 1.573211 1.513886 -0.742837 2.537988 0.999785 3.103517 8.149881 0.542756 1.196927 -0.730609 -0.037542 -0.011668 0.002983 0.039426 0.009847 -0.001118 0.004886 0.023436 0.011660 -0.018361 0.004955 0.013407 1.579971 1.969354 0.246316 -0.079464 1.434518 -0.035343 1.336040 0.000004 24 H 2.300732 0.595246 8.776095 0.130289 0.967751 0.70467492E+01 0.66393603E+02 1.570962 1.520912 -0.722023 2.552421 0.999862 3.107454 8.265128 0.528102 1.230979 -0.722596 -0.036151 -0.008920 0.013855 0.039729 0.009655 -0.006343 0.004576 0.021665 0.018542 -0.019316 0.005125 0.014191 1.576361 1.933609 0.198556 -0.140921 1.417934 -0.059749 1.377540 0.000009 25 H 7.819391 3.302316 10.515992 0.124836 0.942403 0.65284355E+01 0.60573036E+02 1.555636 1.470862 -0.746607 2.532514 0.999852 3.180592 8.498380 0.531215 1.242698 -0.718189 0.021012 0.017660 0.025504 0.037468 0.008578 0.000053 0.008060 0.024245 0.027663 -0.021392 0.008238 0.013155 1.587209 1.610489 0.247885 0.355166 1.456268 0.256938 1.694870 -0.000003 26 H 5.667948 2.708722 11.033535 0.118572 0.954621 0.67947758E+01 0.64204511E+02 1.618809 1.538257 -0.842113 2.487923 0.999242 3.359661 9.306222 0.496366 1.305912 -0.703515 -0.013432 0.011042 0.033236 0.037510 0.007782 -0.000066 0.006433 0.012513 0.030685 -0.016393 0.003953 0.012440 1.644808 1.444747 -0.036673 -0.284269 1.384292 0.187277 2.105385 -0.000004 27 H 3.519044 1.593723 10.352558 0.131459 0.889157 0.62247688E+01 0.57620409E+02 1.554798 1.481304 -0.784415 2.525865 0.999655 3.249923 8.948759 0.500561 1.321893 -0.700450 -0.020030 0.003944 0.033510 0.039238 0.007745 -0.005791 0.004501 0.017542 0.016909 -0.016349 0.004425 0.011924 1.580070 1.401525 -0.039676 -0.263924 1.311204 0.093425 2.027479 0.000002 28 H 2.939635 10.548294 4.286752 0.128654 0.960767 0.66232898E+01 0.61140155E+02 1.526578 1.443910 -0.761435 2.528644 0.999813 3.053571 7.909854 0.562103 1.180423 -0.733845 -0.021426 -0.011262 -0.029452 0.038123 0.009023 0.000401 0.008030 0.020886 0.015986 -0.018762 0.005860 0.012902 1.551945 1.437930 0.190602 0.282301 1.434675 0.289791 1.783230 0.000000 29 H 8.572752 2.992034 8.389641 0.091222 1.118906 0.77675113E+01 0.76466179E+02 1.842626 1.671664 -1.174626 2.316278 0.995202 3.772049 10.930411 0.461181 1.349111 -0.692579 0.042214 0.017928 -0.007230 0.046430 0.010323 0.002990 0.003829 0.019353 -0.008217 -0.013323 -0.003152 0.016475 1.939225 2.688497 0.399195 -0.343701 1.558478 -0.087017 1.570699 0.000004 30 H 5.211394 0.309229 3.934346 0.090685 1.095344 0.77720055E+01 0.76947865E+02 1.846932 1.695330 -1.301968 2.251334 0.993844 3.945068 11.674390 0.446104 1.386778 -0.684016 0.016256 -0.006916 -0.042563 0.046083 0.009284 -0.007455 0.010984 0.008886 0.015552 -0.019903 0.007667 0.012236 1.925459 1.681439 -0.085770 -0.462164 1.495653 0.134081 2.599283 0.000001 31 H 4.326888 3.358647 16.392827 0.123353 0.973536 0.73911558E+01 0.72307829E+02 1.713907 1.662058 -1.346312 2.246177 0.994159 3.791174 11.174362 0.446706 1.401558 -0.681790 0.014341 0.032563 0.019734 0.040687 0.008762 0.004165 0.011249 -0.017565 -0.007770 -0.011183 -0.008867 0.020050 1.733204 1.555967 0.208460 0.160025 1.960584 0.210907 1.683060 -0.000003 32 H 2.966958 1.568057 13.078169 0.119632 1.054948 0.79551293E+01 0.78551851E+02 1.748878 1.677672 -1.274365 2.275321 0.995730 3.687449 10.599826 0.467518 1.326778 -0.697511 -0.009877 0.002030 -0.037279 0.038619 0.001309 0.006502 -0.002265 0.006678 0.039995 -0.010854 -0.004831 0.015685 1.764586 1.394706 -0.001625 0.089551 1.661013 -0.020189 2.238039 0.000001 33 H 3.068072 -0.432226 16.523915 0.113205 1.130735 0.83564644E+01 0.83654714E+02 1.841001 1.724329 -1.326348 2.249691 0.993927 3.797896 11.043417 0.458553 1.334286 -0.695543 -0.006358 -0.031031 0.018603 0.036734 0.001447 -0.001900 -0.009750 -0.011574 -0.014325 -0.010154 -0.003527 0.013681 1.900590 1.446290 0.177280 -0.022785 2.498429 -0.335593 1.757053 0.000005 34 H 10.484178 1.857836 14.850413 0.123092 0.994172 0.71804226E+01 0.67699263E+02 1.573211 1.513886 -0.742837 2.537988 0.999785 3.103516 8.149878 0.542756 1.196927 -0.730609 -0.011230 -0.037675 0.002983 0.039426 0.009571 0.004899 -0.001061 -0.023888 0.011660 -0.018361 0.004955 0.013407 1.579971 1.428850 0.240017 -0.034415 1.975022 -0.079870 1.336040 0.000004 35 H 0.814281 2.556282 0.263879 0.130289 0.967751 0.70467507E+01 0.66393622E+02 1.570963 1.520912 -0.722023 2.552421 0.999862 3.107454 8.265129 0.528102 1.230979 -0.722596 -0.008498 -0.036253 0.013855 0.039729 0.009399 0.004649 -0.006289 -0.022109 0.018543 -0.019316 0.005125 0.014191 1.576361 1.413377 0.192493 -0.058103 1.938166 -0.141607 1.377540 0.000009 36 H 3.456856 8.106113 2.003776 0.124837 0.942402 0.65284287E+01 0.60572953E+02 1.555635 1.470860 -0.746607 2.532514 0.999852 3.180589 8.498369 0.531215 1.242698 -0.718189 0.017414 0.021216 0.025504 0.037468 0.008293 0.008059 0.000147 -0.024639 0.027663 -0.021392 0.008238 0.013155 1.587207 1.450510 0.246020 0.252781 1.616244 0.358136 1.694868 -0.000003 37 H 2.888374 5.947899 2.521319 0.118571 0.954622 0.67947836E+01 0.64204603E+02 1.618810 1.538258 -0.842114 2.487923 0.999242 3.359664 9.306232 0.496366 1.305912 -0.703515 0.011198 -0.013303 0.033236 0.037510 0.007634 0.006434 0.000009 -0.012873 0.030685 -0.016393 0.003953 0.012440 1.644809 1.385156 -0.037368 0.190577 1.443885 -0.282067 2.105388 -0.000004 38 H 1.798493 3.786147 1.840341 0.131460 0.889156 0.62247659E+01 0.57620374E+02 1.554797 1.481303 -0.784415 2.525865 0.999655 3.249922 8.948755 0.500561 1.321893 -0.700450 0.004177 -0.019983 0.033510 0.039238 0.007539 0.004568 -0.005738 -0.017898 0.016909 -0.016349 0.004425 0.011924 1.580069 1.312141 -0.040718 0.096495 1.400588 -0.262817 2.027478 0.000002 39 H 10.267434 2.813589 12.798969 0.128657 0.960765 0.66232703E+01 0.61139921E+02 1.526574 1.443906 -0.761435 2.528645 0.999813 3.053566 7.909834 0.562104 1.180421 -0.733846 -0.011012 -0.021556 -0.029452 0.038123 0.008777 0.008025 0.000494 -0.021300 0.015986 -0.018762 0.005860 0.012902 1.551941 1.430230 0.190512 0.286481 1.442369 0.285658 1.783225 0.000000 40 H 2.646043 8.358269 16.901857 0.091222 1.118906 0.77675166E+01 0.76466244E+02 1.842627 1.671665 -1.174626 2.316278 0.995202 3.772049 10.930411 0.461181 1.349110 -0.692579 0.017435 0.042420 -0.007230 0.046430 0.010095 0.003793 0.003034 -0.019829 -0.008217 -0.013323 -0.003152 0.016475 1.939226 1.549329 0.385920 -0.083006 2.697648 -0.344692 1.570700 0.000004 41 H 0.002591 4.965875 12.446563 0.090685 1.095344 0.77720079E+01 0.76947889E+02 1.846932 1.695330 -1.301967 2.251334 0.993844 3.945068 11.674387 0.446104 1.386777 -0.684016 -0.007105 0.016174 -0.042563 0.046083 0.009178 0.011070 -0.007326 -0.009316 0.015552 -0.019903 0.007667 0.012236 1.925458 1.497677 -0.087911 0.139458 1.679415 -0.460571 2.599283 0.000002 42 H 6.845133 5.906411 9.143823 0.123353 0.973536 0.73911548E+01 0.72307814E+02 1.713907 1.662057 -1.346311 2.246177 0.994159 3.791174 11.174360 0.446706 1.401558 -0.681790 -0.032394 -0.014720 -0.019734 0.040687 0.008965 0.011200 0.004296 0.017152 -0.007770 -0.011183 -0.008867 0.020050 1.733203 1.955670 0.213117 0.209027 1.560880 0.162471 1.683059 -0.000003 43 H 8.619753 7.287115 12.458480 0.119632 1.054949 0.79551313E+01 0.78551876E+02 1.748878 1.677673 -1.274366 2.275321 0.995730 3.687449 10.599826 0.467518 1.326778 -0.697511 -0.002145 0.009853 0.037279 0.038619 0.001231 -0.002341 0.006476 -0.006737 0.039995 -0.010854 -0.004831 0.015685 1.764586 1.661015 0.001479 -0.021231 1.394704 0.089310 2.238039 0.000001 44 H 10.621079 7.209318 9.012735 0.113204 1.130735 0.83564647E+01 0.83654719E+02 1.841001 1.724329 -1.326349 2.249690 0.993927 3.797897 11.043421 0.458553 1.334286 -0.695543 0.030955 0.006719 -0.018603 0.036734 0.001581 -0.009727 -0.002014 0.011504 -0.014325 -0.010154 -0.003527 0.013681 1.900590 2.494154 0.189492 -0.335305 1.450564 -0.026694 1.757053 0.000005 45 H 8.417595 -0.232972 10.686237 0.123092 0.994172 0.71804226E+01 0.67699265E+02 1.573211 1.513886 -0.742837 2.537988 0.999785 3.103517 8.149882 0.542756 1.196927 -0.730609 0.037542 0.011668 -0.002983 0.039426 0.009847 -0.001118 0.004886 0.023436 0.011660 -0.018361 0.004955 0.013407 1.579971 1.969354 0.246316 -0.079463 1.434518 -0.035343 1.336040 0.000004 46 H 8.098284 9.925668 8.248338 0.130289 0.967751 0.70467493E+01 0.66393603E+02 1.570962 1.520912 -0.722023 2.552421 0.999862 3.107454 8.265128 0.528102 1.230979 -0.722596 0.036151 0.008920 -0.013855 0.039729 0.009655 -0.006343 0.004576 0.021665 0.018542 -0.019316 0.005125 0.014191 1.576361 1.933609 0.198556 -0.140921 1.417934 -0.059749 1.377540 0.000009 47 H 2.579625 7.218598 6.508441 0.124839 0.942400 0.65284131E+01 0.60572775E+02 1.555633 1.470859 -0.746607 2.532514 0.999852 3.180586 8.498360 0.531215 1.242698 -0.718189 -0.021012 -0.017660 -0.025504 0.037468 0.008578 0.000053 0.008060 0.024245 0.027663 -0.021392 0.008238 0.013155 1.587205 1.610485 0.247884 0.355165 1.456265 0.256937 1.694866 -0.000003 48 H 4.731068 7.812192 5.990898 0.118572 0.954620 0.67947718E+01 0.64204464E+02 1.618808 1.538256 -0.842113 2.487923 0.999242 3.359660 9.306219 0.496366 1.305912 -0.703515 0.013432 -0.011042 -0.033236 0.037510 0.007782 -0.000066 0.006433 0.012513 0.030685 -0.016393 0.003953 0.012440 1.644808 1.444747 -0.036673 -0.284268 1.384292 0.187276 2.105385 -0.000004 49 H 6.879972 8.927191 6.671875 0.131460 0.889157 0.62247661E+01 0.57620373E+02 1.554797 1.481303 -0.784415 2.525865 0.999655 3.249922 8.948753 0.500561 1.321892 -0.700450 0.020030 -0.003944 -0.033510 0.039238 0.007745 -0.005791 0.004501 0.017542 0.016909 -0.016349 0.004425 0.011924 1.580068 1.401524 -0.039676 -0.263924 1.311204 0.093425 2.027477 0.000002 50 H 7.459381 -0.027380 12.737681 0.128656 0.960764 0.66232686E+01 0.61139904E+02 1.526575 1.443907 -0.761435 2.528645 0.999813 3.053566 7.909835 0.562104 1.180421 -0.733846 0.021426 0.011262 0.029452 0.038123 0.009023 0.000401 0.008030 0.020885 0.015986 -0.018762 0.005860 0.012902 1.551941 1.437927 0.190601 0.282300 1.434672 0.289790 1.783226 0.000000 51 H 1.826264 7.528880 8.634792 0.091222 1.118905 0.77675076E+01 0.76466134E+02 1.842625 1.671664 -1.174625 2.316278 0.995202 3.772048 10.930407 0.461181 1.349110 -0.692579 -0.042214 -0.017928 0.007230 0.046430 0.010323 0.002990 0.003829 0.019353 -0.008217 -0.013323 -0.003152 0.016475 1.939224 2.688496 0.399195 -0.343701 1.558477 -0.087017 1.570699 0.000004 52 H 5.187622 10.211685 13.090087 0.090685 1.095344 0.77720023E+01 0.76947821E+02 1.846931 1.695330 -1.301966 2.251335 0.993844 3.945067 11.674384 0.446104 1.386777 -0.684016 -0.016256 0.006916 0.042563 0.046083 0.009284 -0.007455 0.010984 0.008886 0.015552 -0.019903 0.007667 0.012236 1.925458 1.681438 -0.085770 -0.462164 1.495652 0.134080 2.599282 0.000002 53 C 7.447594 10.145843 2.335752 -0.023997 38.345517 0.43124821E+03 0.10062782E+05 9.862764 6.896596 0.058762 2.028197 0.999362 27.102036 76.243296 0.634661 0.413593 -1.071880 -0.018810 -0.037107 -0.020204 0.046249 -0.002714 -0.005102 -0.010915 0.025280 0.002064 -0.019768 0.005459 0.014309 12.423099 5.752233 2.866934 1.535206 19.441828 2.890873 12.075237 -0.000002 54 C 6.424610 7.911303 1.053812 -0.133561 33.747513 0.48953555E+03 0.11968831E+05 9.348759 7.607230 -0.391688 1.837843 0.998885 31.243304 94.486114 0.565117 0.443302 -1.037772 0.012057 0.016209 0.011880 0.023436 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1.837187 6.759545 16.145972 -0.259861 38.672339 0.55212899E+03 0.13575420E+05 9.578544 7.669435 -0.139538 1.975850 0.997484 28.635635 80.177825 0.623557 0.399501 -1.091481 0.036628 -0.047726 0.130882 0.144046 0.015652 -0.002599 0.039850 -0.020693 -0.223740 -0.086855 0.021967 0.064888 10.584339 7.441480 3.947447 1.295324 13.455536 0.719123 10.856002 0.000003 143 N 4.867671 9.506710 11.311033 -0.267931 37.694076 0.56839056E+03 0.14098436E+05 9.455832 7.804097 -0.167481 1.963568 0.997346 29.023181 82.026328 0.614543 0.401818 -1.088250 0.130327 0.041836 -0.026206 0.139363 -0.038396 0.012716 0.017669 -0.078390 0.164703 -0.084776 0.023555 0.061221 10.267291 9.019849 1.867473 -0.474557 7.254609 2.317088 14.527416 0.000002 144 N 3.415453 8.356311 9.390677 -0.259861 38.672343 0.55212940E+03 0.13575432E+05 9.578545 7.669438 -0.139537 1.975850 0.997484 28.635634 80.177818 0.623557 0.399501 -1.091481 0.048149 -0.036069 -0.130882 0.144046 0.015889 0.039878 -0.002135 0.019959 -0.223740 -0.086855 0.021967 0.064889 10.584339 13.362721 4.016454 0.703980 7.534294 1.303617 10.856001 0.000003 145 O 4.970099 7.677211 15.548585 -0.588732 40.784792 0.60895871E+03 0.15063307E+05 9.287405 7.567518 0.316343 2.157262 0.995019 27.759708 73.398094 0.702139 0.352655 -1.147031 0.023132 0.029367 0.010825 0.038919 0.018558 0.009023 0.040750 -0.013640 -0.137705 -0.063682 0.005926 0.057756 10.407855 8.844889 3.593063 3.306003 10.515277 4.291580 11.863400 -0.000008 146 O 6.240975 9.462431 15.163662 -0.553783 28.766306 0.44021464E+03 0.10037517E+05 7.256224 6.378041 1.045264 2.385446 0.999504 26.824015 68.022336 0.775181 0.346530 -1.152437 -0.021392 -0.019273 -0.000197 0.028794 -0.053671 -0.052323 -0.040440 -0.013607 -0.091587 -0.100855 0.031190 0.069666 7.672011 5.182034 1.035568 -0.901089 8.263934 -2.906436 9.570064 0.000006 147 O 8.470779 1.312486 2.368780 -0.555170 37.989217 0.53883848E+03 0.12978107E+05 9.046288 7.210419 0.130298 2.093803 0.996315 27.652962 73.077397 0.702845 0.361821 -1.135238 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9.570058 0.000006 153 O 9.431218 2.284184 6.143437 -0.555170 37.989208 0.53883851E+03 0.12978108E+05 9.046286 7.210419 0.130298 2.093803 0.996315 27.652958 73.077383 0.702845 0.361821 -1.135238 0.003815 0.003875 -0.035089 0.035508 0.003283 -0.041665 -0.000779 -0.007225 -0.143819 -0.067668 0.026769 0.040899 10.635159 17.555597 3.837699 -2.268116 6.830708 -0.980110 7.519171 0.000007 154 O 10.397687 2.787061 4.205716 -0.559440 33.212249 0.51567857E+03 0.12269670E+05 8.156425 7.001604 0.400839 2.183122 0.997746 27.364638 71.590169 0.722113 0.356490 -1.140847 -0.019653 -0.027534 0.024866 0.041984 -0.045760 0.019964 0.004086 -0.062365 0.127827 -0.079811 0.031790 0.048021 8.832465 8.513993 -0.072561 2.940561 5.500797 -0.919750 12.482605 0.000009 155 O 5.154066 4.538891 6.018988 -0.545119 35.340562 0.58097565E+03 0.14244430E+05 8.527037 7.497719 0.156079 2.111143 0.994633 27.489840 73.053681 0.688474 0.362854 -1.135580 -0.013534 -0.007319 0.002133 0.015533 0.007400 0.051475 -0.003769 -0.003762 -0.128793 -0.072396 0.023021 0.049375 9.203563 14.118789 2.346169 0.758468 6.454582 0.549108 7.037317 -0.000009 156 O 4.140295 3.854377 4.143066 -0.555516 35.321549 0.56483288E+03 0.13726299E+05 8.464580 7.316148 0.415040 2.192911 0.996381 27.370439 71.983121 0.709245 0.355366 -1.143604 -0.008499 0.000754 0.019779 0.021541 -0.021964 -0.011782 0.003214 -0.069070 0.139801 -0.065202 0.016340 0.048862 9.241878 8.393947 -0.404192 -2.904429 5.349996 0.745794 13.981691 -0.000007 157 O 5.428917 2.843703 1.475848 -0.588732 40.784793 0.60895874E+03 0.15063308E+05 9.287405 7.567517 0.316344 2.157262 0.995019 27.759709 73.398096 0.702139 0.352655 -1.147031 -0.023132 -0.029367 -0.010824 0.038919 0.018558 0.009023 0.040750 -0.013640 -0.137705 -0.063682 0.005926 0.057756 10.407855 8.844888 3.593063 3.306003 10.515277 4.291579 11.863400 -0.000008 158 O 4.158041 1.058483 1.860771 -0.553783 28.766299 0.44021450E+03 0.10037513E+05 7.256222 6.378040 1.045265 2.385446 0.999504 26.824013 68.022325 0.775181 0.346530 -1.152437 0.021392 0.019273 0.000197 0.028794 -0.053670 -0.052323 -0.040440 -0.013607 -0.091587 -0.100855 0.031189 0.069666 7.672009 5.182033 1.035568 -0.901089 8.263932 -2.906436 9.570062 0.000006 159 O 1.928237 9.208428 14.655653 -0.555170 37.989212 0.53883839E+03 0.12978104E+05 9.046287 7.210418 0.130298 2.093803 0.996315 27.652959 73.077389 0.702845 0.361821 -1.135238 0.003830 0.003860 -0.035089 0.035508 0.003366 -0.000293 -0.041672 0.007070 -0.143819 -0.067668 0.026769 0.040898 10.635161 6.742728 3.711687 -0.953612 17.643588 -2.279382 7.519168 0.000007 160 O 2.419818 10.180691 12.717932 -0.559440 33.212260 0.51567889E+03 0.12269679E+05 8.156428 7.001606 0.400839 2.183122 0.997746 27.364635 71.590161 0.722113 0.356490 -1.140847 -0.027303 -0.019972 0.024866 0.041984 -0.045021 0.003853 0.020011 0.064481 0.127827 -0.079811 0.031790 0.048021 8.832468 5.502899 -0.107653 -0.953958 8.511898 2.929647 12.482608 0.000009 161 O 4.232634 4.957840 14.531205 -0.545119 35.340555 0.58097567E+03 0.14244430E+05 8.527036 7.497720 0.156079 2.111143 0.994633 27.489840 73.053683 0.688474 0.362854 -1.135580 -0.007161 -0.013618 0.002133 0.015533 0.007442 -0.004369 0.051428 0.003416 -0.128793 -0.072396 0.023021 0.049375 9.203560 6.400947 2.256225 0.540233 14.172416 0.764816 7.037318 -0.000009 162 O 3.559980 3.936161 12.655283 -0.555516 35.321550 0.56483304E+03 0.13726303E+05 8.464580 7.316149 0.415040 2.192911 0.996381 27.370441 71.983129 0.709245 0.355366 -1.143604 0.000853 -0.008489 0.019779 0.021541 -0.021153 0.003351 -0.011744 0.070075 0.139801 -0.065202 0.016340 0.048862 9.241877 5.359829 -0.439551 0.779588 8.384113 -2.895538 13.981691 -0.000007 163 O 7.864658 5.307996 7.036368 -0.588732 40.784792 0.60895842E+03 0.15063299E+05 9.287405 7.567516 0.316343 2.157262 0.995019 27.759704 73.398082 0.702139 0.352655 -1.147031 0.029096 0.023472 0.010824 0.038919 0.018712 0.040642 0.009497 0.012772 -0.137705 -0.063682 0.005926 0.057756 10.407856 10.431320 3.611553 4.252765 8.928851 3.355790 11.863398 -0.000008 164 O 9.634947 6.599589 6.651446 -0.553783 28.766302 0.44021447E+03 0.10037512E+05 7.256223 6.378040 1.045263 2.385446 0.999504 26.824014 68.022338 0.775181 0.346530 -1.152437 -0.019022 -0.021615 -0.000197 0.028794 -0.053497 -0.039827 -0.052791 0.016105 -0.091586 -0.100855 0.031190 0.069666 7.672010 8.239384 1.071201 -2.895737 5.206587 -0.934898 9.570059 0.000006 165 O 0.967798 8.236730 10.880996 -0.555170 37.989218 0.53883867E+03 0.12978113E+05 9.046288 7.210420 0.130297 2.093803 0.996315 27.652960 73.077395 0.702845 0.361821 -1.135238 -0.003815 -0.003875 0.035089 0.035508 0.003283 -0.041665 -0.000779 -0.007225 -0.143818 -0.067667 0.026769 0.040899 10.635162 17.555602 3.837700 -2.268116 6.830710 -0.980111 7.519173 0.000007 166 O 0.001329 7.733853 12.818717 -0.559440 33.212233 0.51567828E+03 0.12269661E+05 8.156423 7.001602 0.400839 2.183122 0.997746 27.364630 71.590143 0.722113 0.356490 -1.140847 0.019653 0.027534 -0.024866 0.041984 -0.045760 0.019964 0.004086 -0.062365 0.127827 -0.079811 0.031790 0.048021 8.832463 8.513990 -0.072561 2.940559 5.500795 -0.919750 12.482602 0.000009 167 O 5.244950 5.982023 11.005445 -0.545119 35.340569 0.58097582E+03 0.14244435E+05 8.527038 7.497720 0.156080 2.111143 0.994633 27.489844 73.053695 0.688474 0.362854 -1.135580 0.013534 0.007319 -0.002133 0.015533 0.007400 0.051475 -0.003769 -0.003762 -0.128793 -0.072396 0.023021 0.049375 9.203564 14.118791 2.346170 0.758468 6.454583 0.549108 7.037318 -0.000009 168 O 6.258721 6.666537 12.881367 -0.555516 35.321555 0.56483298E+03 0.13726302E+05 8.464580 7.316148 0.415040 2.192911 0.996381 27.370442 71.983129 0.709245 0.355366 -1.143604 0.008499 -0.000754 -0.019779 0.021541 -0.021964 -0.011782 0.003214 -0.069070 0.139800 -0.065202 0.016340 0.048862 9.241879 8.393948 -0.404192 -2.904430 5.349996 0.745794 13.981692 -0.000007 169 O 3.066650 7.122699 12.768325 -0.954090 55.829489 0.12678493E+04 0.37661621E+05 11.301663 10.720461 -0.219226 1.876014 0.996224 36.581548 105.897568 0.606574 0.339931 -1.157940 -0.033542 0.033154 0.000000 0.047162 0.002018 0.004596 0.004649 -0.000048 0.009581 -0.004875 -0.003615 0.008490 12.004282 12.121247 -2.008132 -0.766448 12.074436 -0.775429 11.817163 -0.000005 170 O 7.332366 3.398215 4.256108 -0.954090 55.829484 0.12678491E+04 0.37661616E+05 11.301663 10.720461 -0.219226 1.876014 0.996224 36.581546 105.897564 0.606574 0.339931 -1.157940 0.033542 -0.033153 -0.000000 0.047162 0.002018 0.004596 0.004649 -0.000048 0.009581 -0.004875 -0.003615 0.008490 12.004282 12.121247 -2.008131 -0.766448 12.074436 -0.775429 11.817163 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000038 The total net atomic charge of the unit cell is 0.000001 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= 3404 The rms potential error without charges in kcal/mol is= 3.39189 The rms potential error with partial charges in kcal/mol is= 1.42537 The RRMSE value at monopole order= 0.42023 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41004 The RRMSE value at monopole order with cloud penetration is= 0.41571 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39687 The RRMSE value at dipole order= 0.11701 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38302 The RRMSE value at dipole order with cloud penetration= 0.11292 ****************************************************** 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.