142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.177000 0.000000 0.000000 }, { 2.326081 13.020762 0.000000 }, { -2.326149 0.048617 13.020659 }] Zn -0.751768 4.763929 9.212507 0.933852 Zn 1.648260 3.102344 7.955623 0.993105 Zn 5.836737 3.839140 8.291165 0.933858 Zn 8.236749 5.102221 9.948044 0.993098 H 5.992267 -0.023722 2.713505 0.098182 H 7.856535 11.899445 1.682269 0.092077 H 10.280848 11.332966 0.266924 0.092291 H 9.400213 10.175047 0.864572 0.096407 H 9.423400 11.345326 4.274682 0.095046 H 10.384288 10.250672 3.682242 0.092972 H 8.961645 0.005441 1.805965 0.096326 H 11.764609 11.984666 2.885378 0.088911 H 4.001651 0.421089 1.184880 0.120868 H 4.716271 1.906784 12.002443 0.133862 H 0.199283 1.627418 12.855297 0.111427 H 3.252527 3.042541 10.700378 0.114404 H 7.998623 9.469058 11.952965 0.131961 H 13.238847 8.500521 1.546854 0.132162 H 8.819470 7.834769 10.508974 0.115462 H 14.104815 6.979323 0.052083 0.121064 H 6.520626 8.412562 3.446568 0.126270 H 9.877822 9.318404 5.430917 0.128036 H 6.024829 6.779087 5.010350 0.117135 H 9.440622 7.581778 6.917876 0.120005 H 10.939965 0.304918 3.549432 0.120089 H 7.846661 1.809948 5.596279 0.138094 H 12.379248 1.318160 5.005141 0.103538 H 9.319662 2.820616 7.059801 0.118095 H 14.906862 10.307362 0.033854 0.098181 H 14.445037 11.342690 1.127589 0.092081 H 3.692340 12.760142 1.688779 0.092292 H 2.811702 12.166821 2.848920 0.096409 H 2.834913 8.752361 1.691384 0.095040 H 3.795793 9.348885 2.783817 0.092967 H 4.699235 11.214787 0.001302 0.096341 H 5.176118 10.139270 1.046861 0.088918 H 10.590091 11.882934 12.603998 0.120861 H 11.304776 1.059888 11.158705 0.133862 H 6.787790 0.208083 11.441253 0.111428 H 9.841031 2.357706 10.018095 0.114403 H 1.410166 1.081130 3.596306 0.131944 H 6.650332 11.490795 4.525981 0.132163 H 2.230997 2.531215 5.225190 0.115470 H 7.516284 12.991237 6.041586 0.121066 H 13.109120 9.591420 4.621032 0.126260 H 3.289331 7.603702 3.722606 0.128038 H 12.613322 8.033748 6.260333 0.117133 H 2.852130 6.123236 5.464771 0.119995 H 4.351417 9.518830 12.728996 0.120081 H 1.258132 7.466376 11.231620 0.138076 H 5.790713 8.059346 11.721197 0.103540 H 2.731145 5.999089 10.226426 0.118094 C 9.821175 11.649040 2.270803 0.079841 C 8.590975 12.474638 1.943984 -0.067241 C 10.140937 10.772079 1.046861 -0.076658 C 9.591539 10.781248 3.502557 -0.082718 C 11.017056 12.529142 2.592413 -0.074428 C 5.665145 0.981197 0.196612 0.277858 C 4.317351 0.923620 0.468744 -0.253682 C 3.803866 1.839689 12.166504 -0.198199 C 1.111997 1.673651 12.683424 -0.075475 C 2.931944 2.515197 11.396983 -0.075033 C 1.568262 2.445721 11.620938 -0.079774 C 0.589070 3.183506 10.791522 0.576864 C 11.711351 9.110764 0.385412 0.274139 C 8.744554 8.964718 12.184733 -0.235670 C 12.827691 8.373746 0.722647 -0.214362 C 9.249076 7.991438 11.318859 -0.082845 C 11.004983 7.499801 12.860505 -0.076544 C 10.358287 7.267363 11.635261 -0.070226 C 10.915908 6.263878 10.700378 0.595997 C 8.268033 8.988549 4.269474 0.277732 C 7.104470 8.251136 4.152288 -0.230929 C 9.122059 8.785452 5.322845 -0.252023 C 6.809038 7.271564 5.088474 -0.080181 C 8.837013 7.764116 6.232989 -0.067554 C 7.677091 7.020285 6.140543 -0.061052 C 7.394750 5.977198 7.153550 0.622130 C 9.253679 0.957926 4.425722 0.280369 C 10.608509 0.810155 4.255151 -0.253232 C 8.763937 1.709256 5.480395 -0.216175 C 11.462204 1.411089 5.134046 -0.073185 C 9.648791 2.306279 6.357988 -0.058002 C 11.012146 2.154684 6.209552 -0.072762 C 11.976290 2.765020 7.165269 0.632407 C 3.232680 10.755095 1.380190 0.079852 C 2.002482 11.078828 0.553378 -0.067258 C 3.552431 11.982303 2.252574 -0.076667 C 3.003045 9.526588 2.252574 -0.082703 C 4.428567 10.430200 0.501295 -0.074471 C 12.253583 12.869105 12.040203 0.277842 C 10.905790 12.597189 12.098796 -0.253635 C 10.392371 0.896080 11.226412 -0.198206 C 7.700504 0.379782 11.394379 -0.075490 C 9.520448 1.663074 10.548036 -0.075033 C 8.156767 1.439379 10.618347 -0.079763 C 7.177575 2.266035 9.877472 0.576868 C 5.122832 12.649952 3.911406 0.274156 C 2.156096 0.851247 4.101508 -0.235650 C 6.239170 12.315471 4.649677 -0.214353 C 2.660609 1.720750 5.071547 -0.082853 C 4.416521 0.180949 5.568936 -0.076554 C 3.769818 1.407053 5.796797 -0.070244 C 4.327429 2.345678 6.796784 0.596051 C 1.679534 8.766369 4.048123 0.277728 C 13.692967 8.886308 4.785092 -0.230908 C 2.533565 7.713763 4.255151 -0.252024 C 13.397534 7.953786 5.768152 -0.080188 C 2.248518 6.807437 5.279877 -0.067547 C 1.088592 6.902661 6.023357 -0.061048 C 0.806251 5.893554 7.070218 0.622134 C 2.665139 8.640107 12.079265 0.280388 C 4.019968 8.811228 12.226399 -0.253227 C 2.175407 7.582635 11.331880 -0.216144 C 4.873670 7.930095 11.628751 -0.073193 C 3.060268 6.702818 10.738137 -0.058022 C 4.423622 6.851819 10.889177 -0.072769 C 5.387774 5.893830 10.282414 0.632413 O 6.632491 0.309240 0.871082 -0.191550 O 11.305726 10.028835 1.320816 -0.197305 O 8.482667 9.922517 3.290190 -0.207869 O 8.298597 0.396597 3.622608 -0.194706 O -0.603757 3.224516 11.069253 -0.503670 O 1.034956 3.827913 9.747916 -0.610163 O 10.191957 5.579796 9.941013 -0.543565 O 12.166245 6.118282 10.659102 -0.499082 O 6.398073 5.235709 6.990792 -0.558651 O 8.203678 5.901306 8.100152 -0.580902 O 0.000569 2.561148 6.964750 -0.579997 O 11.487404 3.442614 8.104970 -0.553569 O 0.043929 12.197148 12.714674 -0.191553 O 4.717217 11.711126 2.996835 -0.197320 O 1.894168 9.742160 3.110505 -0.207857 O 1.710050 9.445312 12.637591 -0.194695 O 5.984749 1.988153 9.837498 -0.503674 O 7.623459 3.307229 9.229173 -0.610174 O 3.603469 3.107592 7.478025 -0.543581 O 5.577764 2.387497 6.942225 -0.499111 O -0.190432 6.059080 7.811093 -0.558653 O 1.615183 4.947242 7.149644 -0.580904 O 6.589050 6.095108 10.485537 -0.579989 O 4.898896 4.951604 9.608335 -0.553571 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 -0.751768 4.763929 9.212507 0.933852 93.162020 0.18833288E+04 0.60080999E+05 17.096660 14.376973 0.169828 1.925111 0.998496 45.435683 124.555276 0.466504 0.411567 -1.134772 -0.033302 0.030249 0.010398 0.046175 0.007913 0.050190 -0.018376 0.075729 -0.097131 -0.064694 -0.012378 0.077072 20.520552 18.167958 -3.158798 -2.251789 21.046828 2.532717 22.346870 0.000001 2 Zn 1.648260 3.102344 7.955623 0.993105 83.557990 0.15564986E+04 0.47458403E+05 15.962347 13.188950 0.211184 1.949063 0.998463 43.991899 118.832957 0.479335 0.419086 -1.126926 0.042240 0.007483 -0.001422 0.042921 0.049941 0.033255 0.001293 -0.103683 0.056878 -0.090016 0.023061 0.066955 18.703479 24.373031 -1.611273 -2.171405 13.669463 0.829351 18.067944 -0.000002 3 Zn 5.836737 3.839140 8.291165 0.933858 93.161670 0.18833156E+04 0.60080485E+05 17.096640 14.376936 0.169739 1.925087 0.998497 45.435504 124.554750 0.466504 0.411567 -1.134772 -0.033298 -0.010511 -0.030201 0.046166 -0.050215 -0.007722 -0.018345 0.086575 -0.064645 -0.064696 -0.012380 0.077076 20.520564 18.167929 2.263602 3.150382 22.365883 2.527792 21.027881 0.000001 4 Zn 8.236749 5.102221 9.948044 0.993098 83.558526 0.15565127E+04 0.47458938E+05 15.962412 13.189005 0.211199 1.949066 0.998463 43.992058 118.833499 0.479334 0.419086 -1.126926 0.042244 0.001379 -0.007488 0.042925 -0.033424 -0.049815 0.001383 -0.080293 0.127052 -0.090006 0.023056 0.066950 18.703559 24.373026 2.177490 1.603219 18.074226 0.812937 13.663425 -0.000002 5 H 5.992267 -0.023722 2.713505 0.098182 1.247262 0.10134724E+02 0.10609045E+03 1.953210 1.888138 -1.233760 2.282919 0.993415 3.903551 11.472359 0.443562 1.319128 -0.700028 -0.006204 0.024275 0.026923 0.036778 -0.006145 -0.003924 0.000653 -0.029912 0.001514 -0.017207 0.001160 0.016047 1.999332 1.841022 -0.183841 -0.163363 1.839048 0.332804 2.317926 0.000001 6 H 7.856535 11.899445 1.682269 0.092077 1.078649 0.84136277E+01 0.84436320E+02 1.797861 1.738738 -1.130173 2.329292 0.994063 3.858643 11.262584 0.452943 1.347462 -0.693296 -0.024208 -0.021236 -0.011503 0.034195 0.007797 0.004194 0.003772 0.003633 0.011552 -0.009941 -0.000766 0.010707 1.846130 2.100313 0.242382 0.197665 1.854857 0.027756 1.583222 0.000002 7 H 10.280848 11.332966 0.266924 0.092291 1.173171 0.93128792E+01 0.95129942E+02 1.854319 1.793276 -0.997068 2.389672 0.996466 3.755486 10.784749 0.463053 1.294916 -0.705628 0.008304 0.021578 -0.028935 0.037038 0.004074 -0.003106 -0.008782 0.015051 0.017505 -0.014615 0.002273 0.012342 1.894421 1.644569 0.025180 -0.210961 2.007747 -0.318034 2.030947 0.000001 8 H 9.400213 10.175047 0.864572 0.096407 1.092809 0.85092348E+01 0.85125530E+02 1.778501 1.721410 -0.999970 2.392654 0.996617 3.700930 10.576008 0.468843 1.305898 -0.702950 -0.025864 -0.023734 -0.004590 0.035402 -0.000104 0.009788 -0.000216 -0.003397 -0.033726 -0.016042 0.007296 0.008746 1.817057 2.055422 0.337171 -0.007772 1.822140 0.172110 1.573609 0.000001 9 H 9.423400 11.345326 4.274682 0.095046 1.201861 0.97474315E+01 0.10062185E+03 1.881048 1.833325 -1.015940 2.382920 0.996450 3.751622 10.799342 0.458864 1.293064 -0.706503 -0.009185 0.020626 0.028783 0.036582 -0.001658 -0.004510 0.008465 0.014394 0.015914 -0.013639 0.001516 0.012123 1.910974 1.668731 -0.063457 -0.197614 2.057953 0.304092 2.006240 0.000001 10 H 10.384288 10.250672 3.682242 0.092972 1.123284 0.87953807E+01 0.88729086E+02 1.803779 1.742018 -1.178984 2.301501 0.995046 3.828042 10.989432 0.469259 1.293844 -0.704499 0.026672 -0.021374 0.005823 0.034672 0.001245 0.009861 0.001247 -0.002654 -0.029539 -0.015071 0.005426 0.009645 1.847638 2.091575 -0.301200 -0.044205 1.834187 -0.198866 1.617153 0.000001 11 H 8.961645 0.005441 1.805965 0.096326 1.266269 0.10206285E+02 0.10650578E+03 1.946557 1.875403 -1.101137 2.347376 0.995051 3.760240 10.859131 0.454201 1.292269 -0.707085 0.006528 0.022409 -0.027892 0.036370 0.004427 -0.005310 -0.000126 -0.026314 0.007445 -0.016556 0.003811 0.012745 1.990870 1.754970 0.135732 -0.148102 1.815017 -0.320806 2.402623 0.000001 12 H 11.764609 11.984666 2.885378 0.088911 1.128423 0.88769545E+01 0.90228160E+02 1.844214 1.777981 -1.207118 2.286877 0.994273 3.950589 11.579515 0.451239 1.335431 -0.695314 0.024308 -0.019520 0.014533 0.034397 -0.005819 0.002979 -0.003999 0.006234 0.008131 -0.008337 -0.000502 0.008840 1.894653 2.120776 -0.222220 0.229968 1.901850 0.018570 1.661333 0.000001 13 H 4.001651 0.421089 1.184880 0.120868 0.997823 0.70579955E+01 0.68138214E+02 1.730149 1.611222 -1.281994 2.271944 0.993510 3.767105 10.967458 0.459977 1.379305 -0.685716 -0.014769 -0.013133 0.024300 0.031323 0.001063 -0.001387 -0.011920 0.019878 -0.007388 -0.017907 0.006131 0.011776 1.801399 1.672656 0.132281 -0.202299 1.708432 -0.524261 2.023110 0.000001 14 H 4.716271 1.906784 12.002443 0.133862 1.122841 0.79659711E+01 0.77998869E+02 1.772907 1.640202 -1.112649 2.361253 0.996787 3.452118 9.602660 0.493935 1.266447 -0.711888 0.033404 0.006949 -0.008975 0.035280 0.003082 0.002755 -0.008393 0.014071 -0.019709 -0.014350 0.003309 0.011041 1.837382 2.507963 0.007705 -0.250041 1.456071 -0.157402 1.548114 -0.000001 15 H 0.199283 1.627418 12.855297 0.111427 1.168933 0.85670301E+01 0.85336264E+02 1.815425 1.698124 -1.021307 2.395809 0.997350 3.530672 9.872779 0.487150 1.262233 -0.713210 -0.038480 -0.000745 0.008431 0.039400 0.002082 -0.006068 -0.005408 0.020640 -0.002963 -0.012416 -0.001667 0.014083 1.864866 2.488755 0.086792 -0.098042 1.533579 -0.178156 1.572264 0.000000 16 H 3.252527 3.042541 10.700378 0.114404 0.992920 0.68695847E+01 0.66108297E+02 1.751269 1.610489 -1.284307 2.273316 0.993790 3.787489 11.138668 0.449536 1.415846 -0.678815 0.018221 0.022806 -0.025205 0.038567 -0.001014 -0.004697 -0.008617 0.007533 0.000328 -0.011628 0.002629 0.008999 1.844194 1.670724 0.167011 -0.216098 1.833116 -0.558316 2.028743 0.000000 17 H 7.998623 9.469058 11.952965 0.131961 1.031948 0.74387826E+01 0.70945357E+02 1.623537 1.546843 -0.893140 2.461282 0.999244 3.211345 8.555301 0.532430 1.206207 -0.727271 -0.028981 0.016001 -0.017007 0.037218 -0.013088 0.011569 0.003538 0.007857 0.013803 -0.020084 0.003228 0.016856 1.649199 1.877129 -0.338140 0.076817 1.631029 0.091193 1.439440 0.000000 18 H 13.238847 8.500521 1.546854 0.132162 1.026188 0.72912589E+01 0.70801366E+02 1.755603 1.634352 -1.247349 2.302086 0.994197 3.631237 10.523240 0.459142 1.373788 -0.687986 0.015715 0.000065 0.028173 0.032259 -0.010309 0.004109 0.002664 0.007683 0.008210 -0.013636 0.003474 0.010161 1.816593 1.745122 0.051865 0.450659 1.464238 0.178179 2.240418 0.000001 19 H 8.819470 7.834769 10.508974 0.115462 1.138341 0.81065867E+01 0.79645714E+02 1.784155 1.651398 -1.033905 2.393586 0.996750 3.473242 9.646950 0.494180 1.261528 -0.713279 -0.020964 -0.000389 -0.037052 0.042574 -0.010732 0.008360 0.002419 0.011770 0.021856 -0.017592 0.003029 0.014563 1.854204 1.723401 0.098053 0.397172 1.582900 0.346890 2.256312 -0.000001 20 H 14.104815 6.979323 0.052083 0.121064 1.123639 0.82303435E+01 0.80609147E+02 1.735736 1.642770 -0.841367 2.488591 0.999453 3.270307 8.866563 0.508596 1.229609 -0.722844 0.034948 -0.020077 0.010618 0.041680 -0.010669 0.009851 0.002009 0.006618 -0.001821 -0.015189 0.000308 0.014881 1.767559 2.058922 -0.394586 0.150246 1.704706 0.043594 1.539049 -0.000001 21 H 6.520626 8.412562 3.446568 0.126270 1.067737 0.75633536E+01 0.73124661E+02 1.721521 1.604597 -0.874393 2.470830 0.998999 3.383059 9.360374 0.496258 1.276582 -0.710256 -0.022224 0.002476 -0.024675 0.033300 0.009236 0.010649 -0.007894 0.009507 -0.000234 -0.018795 0.005074 0.013720 1.770088 1.867770 -0.079971 0.464910 1.496607 -0.233413 1.945888 0.000001 22 H 9.877822 9.318404 5.430917 0.128036 1.048492 0.75391729E+01 0.72144993E+02 1.639095 1.554377 -0.901028 2.453623 0.999104 3.255204 8.687060 0.532602 1.201768 -0.727933 0.029523 0.016835 0.011379 0.035840 0.012548 0.014185 -0.005025 0.010164 -0.004489 -0.021184 0.001940 0.019244 1.669997 1.869121 0.387461 -0.003538 1.693992 -0.182503 1.446878 -0.000000 23 H 6.024829 6.779087 5.010350 0.117135 1.099652 0.79040150E+01 0.76561884E+02 1.694024 1.594833 -0.876306 2.467726 0.999064 3.305796 8.885998 0.523995 1.206741 -0.726929 -0.033465 -0.021992 -0.004929 0.040347 0.010470 0.009787 -0.001483 0.015781 -0.003944 -0.015234 -0.002237 0.017471 1.726624 2.068304 0.415768 0.063255 1.680402 -0.106344 1.431167 -0.000000 24 H 9.440622 7.581778 6.917876 0.120005 1.042293 0.73906758E+01 0.70651816E+02 1.657422 1.558906 -0.866745 2.473902 0.999276 3.288115 8.884379 0.519613 1.233069 -0.720416 0.029124 -0.009553 0.028961 0.042169 0.004450 0.013431 -0.002981 0.010403 -0.004942 -0.014368 -0.001945 0.016313 1.696012 1.714855 -0.077797 0.360314 1.465880 -0.289732 1.907300 -0.000000 25 H 10.939965 0.304918 3.549432 0.120089 1.045081 0.73622733E+01 0.70696022E+02 1.690463 1.576312 -0.945748 2.427738 0.998691 3.426662 9.445793 0.503987 1.265621 -0.711856 0.016950 -0.015363 -0.023551 0.032833 -0.002760 -0.002998 0.012796 0.021320 0.005505 -0.019341 0.005677 0.013664 1.750883 1.635150 -0.088476 -0.144927 1.663855 0.531513 1.953643 0.000001 26 H 7.846661 1.809948 5.596279 0.138094 1.043829 0.73394547E+01 0.70603500E+02 1.703298 1.585454 -1.151644 2.346597 0.996751 3.430248 9.543972 0.495757 1.284325 -0.707429 -0.032644 0.007945 0.006548 0.034229 -0.000988 0.002355 0.009129 0.009988 0.005524 -0.012233 0.003859 0.008375 1.755927 2.385373 -0.105100 -0.137719 1.411124 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1.946452 1.875310 -1.101062 2.347415 0.995054 3.760095 10.858545 0.454215 1.292260 -0.707087 0.006529 0.027803 -0.022510 0.036365 0.005292 -0.004444 -0.000091 -0.016882 0.035755 -0.016557 0.003812 0.012745 1.990758 1.754886 0.147577 -0.136270 2.400067 -0.322953 1.817322 0.000001 36 H 5.176118 10.139270 1.046861 0.088918 1.128401 0.88766445E+01 0.90223140E+02 1.844093 1.777874 -1.206775 2.287015 0.994276 3.950411 11.578420 0.451287 1.335316 -0.695337 0.024300 -0.014454 0.019587 0.034396 -0.002962 0.005824 -0.004021 -0.000915 -0.013326 -0.008330 -0.000507 0.008837 1.894525 2.120622 -0.229108 0.223047 1.661376 0.019467 1.901579 0.000001 37 H 10.590091 11.882934 12.603998 0.120861 0.997713 0.70571405E+01 0.68129269E+02 1.730188 1.611253 -1.281555 2.272155 0.993516 3.767071 10.968025 0.459908 1.379527 -0.685674 -0.014774 -0.024257 0.013222 0.031329 0.001381 -0.001067 -0.011945 0.013721 -0.025840 -0.017907 0.006134 0.011772 1.801443 1.672691 0.201813 -0.133041 2.019247 -0.525444 1.712392 0.000001 38 H 11.304776 1.059888 11.158705 0.133862 1.122837 0.79659503E+01 0.77998640E+02 1.772904 1.640201 -1.112641 2.361257 0.996788 3.452124 9.602685 0.493934 1.266449 -0.711887 0.033404 0.008947 -0.006983 0.035279 -0.002766 -0.003069 -0.008382 0.016954 -0.011063 -0.014350 0.003309 0.011041 1.837379 2.507953 0.250010 -0.008638 1.546938 -0.157742 1.457248 -0.000001 39 H 6.787790 0.208083 11.441253 0.111428 1.168933 0.85670370E+01 0.85336308E+02 1.815419 1.698120 -1.021337 2.395795 0.997349 3.530679 9.872781 0.487153 1.262227 -0.713212 -0.038479 -0.008426 0.000777 0.039399 0.006061 -0.002105 -0.005439 0.011843 -0.029353 -0.012414 -0.001669 0.014083 1.864859 2.488736 0.097715 -0.087155 1.570931 -0.178296 1.534909 0.000000 40 H 9.841031 2.357706 10.018095 0.114403 0.992921 0.68695929E+01 0.66108406E+02 1.751272 1.610490 -1.284318 2.273311 0.993790 3.787497 11.138700 0.449535 1.415848 -0.678815 0.018221 0.025120 -0.022901 0.038567 0.004702 0.000996 -0.008632 0.003666 -0.011272 -0.011628 0.002628 0.009000 1.844198 1.670726 0.215475 -0.167818 2.024576 -0.559033 1.837291 0.000000 41 H 1.410166 1.081130 3.596306 0.131944 1.032000 0.74392334E+01 0.70950618E+02 1.623579 1.546879 -0.893134 2.461278 0.999244 3.211436 8.555557 0.532430 1.206190 -0.727275 -0.028992 0.016944 -0.016075 0.037229 -0.011524 0.013124 0.003492 -0.003007 -0.018778 -0.020079 0.003220 0.016859 1.649243 1.877183 -0.075557 0.338444 1.440155 0.091910 1.630390 0.000000 42 H 6.650332 11.490795 4.525981 0.132163 1.026197 0.72913303E+01 0.70802124E+02 1.755602 1.634351 -1.247337 2.302088 0.994198 3.631231 10.523175 0.459147 1.373773 -0.687989 0.015716 -0.028173 0.000041 0.032260 -0.004069 0.010325 0.002636 -0.000285 -0.015692 -0.013637 0.003477 0.010161 1.816592 1.745125 -0.450853 -0.050182 2.241733 0.175274 1.462917 0.000001 43 H 2.230997 2.531215 5.225190 0.115470 1.138316 0.81063881E+01 0.79643391E+02 1.784142 1.651388 -1.033884 2.393594 0.996750 3.473198 9.646851 0.494176 1.261544 -0.713275 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1.554386 -0.900969 2.453652 0.999104 3.255199 8.687061 0.532600 1.201771 -0.727933 0.029523 -0.011444 -0.016793 0.035841 -0.014228 -0.012496 -0.005035 0.007362 -0.012893 -0.021182 0.001940 0.019242 1.670007 1.869136 0.002093 -0.387477 1.445525 -0.181577 1.695360 -0.000000 47 H 12.613322 8.033748 6.260333 0.117133 1.099641 0.79039209E+01 0.76560685E+02 1.694007 1.594819 -0.876279 2.467736 0.999064 3.305784 8.885927 0.524000 1.206734 -0.726930 -0.033468 0.005012 0.021974 0.040350 -0.009828 -0.010433 -0.001506 0.009871 -0.021665 -0.015235 -0.002237 0.017471 1.726606 2.068279 -0.064805 -0.415518 1.430365 -0.105410 1.681174 -0.000000 48 H 2.852130 6.123236 5.464771 0.119995 1.042304 0.73907824E+01 0.70653120E+02 1.657440 1.558923 -0.866721 2.473915 0.999276 3.288129 8.884447 0.519607 1.233076 -0.720415 0.029126 -0.028923 0.009664 0.042169 -0.013446 -0.004398 -0.002993 0.007698 -0.013065 -0.014367 -0.001944 0.016311 1.696030 1.714875 -0.360027 0.079143 1.905150 -0.291377 1.468064 -0.000000 49 H 4.351417 9.518830 12.728996 0.120081 1.045096 0.73624058E+01 0.70697748E+02 1.690493 1.576337 -0.945701 2.427753 0.998690 3.426708 9.446009 0.503977 1.265638 -0.711852 0.016951 0.023610 0.015274 0.032835 0.003009 0.002751 0.012746 0.007807 -0.035012 -0.019339 0.005675 0.013664 1.750916 1.635177 0.145261 0.087938 1.957650 0.530432 1.659920 0.000001 50 H 1.258132 7.466376 11.231620 0.138076 1.043967 0.73406179E+01 0.70617529E+02 1.703447 1.585577 -1.151867 2.346482 0.996748 3.430489 9.544853 0.495738 1.284321 -0.707429 -0.032643 -0.006580 -0.007928 0.034231 -0.002351 0.000998 0.009096 0.002167 -0.017964 -0.012233 0.003862 0.008371 1.756087 2.385636 0.138137 0.104607 1.472547 0.153891 1.410078 -0.000001 51 H 5.790713 8.059346 11.721197 0.103540 1.060852 0.74908586E+01 0.72175098E+02 1.691823 1.577703 -1.025614 2.384507 0.997314 3.527723 9.711090 0.510153 1.246092 -0.715299 0.036513 0.004995 0.002361 0.036929 0.004869 -0.001332 0.006755 0.009797 -0.020339 -0.012145 0.001718 0.010426 1.738527 2.413360 0.102721 0.050347 1.443136 0.150462 1.359084 -0.000000 52 H 2.731145 5.999089 10.226426 0.118094 0.942228 0.64624825E+01 0.60928061E+02 1.664824 1.543283 -1.038188 2.395837 0.997193 3.544504 10.142692 0.470073 1.382048 -0.686514 -0.017086 -0.029533 -0.024260 0.041865 0.003432 0.004337 0.007967 0.006432 -0.009719 -0.010490 -0.000209 0.010699 1.739892 1.579926 0.228048 0.159354 2.010508 0.467448 1.629241 0.000000 53 C 9.821175 11.649040 2.270803 0.079841 30.451180 0.37925016E+03 0.86892934E+04 9.604590 7.320754 -0.726101 1.804131 0.996349 26.803035 78.176519 0.504464 0.529928 -0.993612 -0.001301 0.002684 0.000450 0.003016 -0.000873 0.001738 0.000235 0.005942 0.004270 -0.003856 0.000187 0.003669 12.092249 11.389891 -0.614398 0.090069 13.325780 -0.171818 11.561078 0.000002 54 C 8.590975 12.474638 1.943984 -0.067241 27.318313 0.38025468E+03 0.87539207E+04 8.218768 6.641721 -0.471588 1.858452 0.995808 28.718755 85.096948 0.611590 0.435029 -1.039584 0.054649 0.040379 -0.061081 0.091366 -0.000342 -0.003252 -0.039147 -0.044905 0.037891 -0.030083 -0.023536 0.053619 9.857095 9.814729 -2.683744 1.796704 10.015265 -2.870854 9.741292 0.000000 55 C 10.140937 10.772079 1.046861 -0.076658 27.429964 0.38189467E+03 0.87771050E+04 8.166333 6.600065 -0.359307 1.887557 0.997275 28.653230 84.078031 0.623038 0.427744 -1.046840 0.066744 -0.028056 0.049100 0.087480 -0.032992 0.013998 -0.004745 0.022639 -0.060107 -0.028217 -0.019640 0.047857 9.751859 9.394925 -2.895230 -2.397455 10.696900 2.794547 9.163752 0.000000 56 C 9.591539 10.781248 3.502557 -0.082718 27.565441 0.38743253E+03 0.89529106E+04 8.249766 6.682698 -0.432298 1.861686 0.997074 29.035285 85.944832 0.613196 0.432254 -1.042184 -0.065474 -0.034324 -0.044245 0.086154 0.034865 0.010721 0.000379 0.004579 -0.058286 -0.030232 -0.015437 0.045669 9.836937 8.710687 2.569227 -2.267950 11.467214 -3.281907 9.332909 0.000000 57 C 11.017056 12.529142 2.592413 -0.074428 27.398107 0.38261032E+03 0.88167756E+04 8.194985 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7.623459 3.307229 9.229173 -0.610174 44.129187 0.66997826E+03 0.17001762E+05 9.913782 7.967217 0.157787 2.087070 0.996457 28.828992 77.632287 0.679343 0.355291 -1.142969 0.010721 -0.071667 -0.025041 0.076669 0.028850 -0.024867 -0.011489 -0.086898 0.063268 -0.067600 0.014389 0.053211 11.829809 9.181702 0.867368 0.358242 16.592101 -4.915383 9.715624 0.000002 137 O 3.603469 3.107592 7.478025 -0.543581 42.845950 0.56143343E+03 0.13631077E+05 9.747871 7.332809 0.271418 2.151009 0.995001 27.281461 71.853002 0.702426 0.359148 -1.139915 0.027272 0.030643 -0.028271 0.049820 -0.049585 -0.043964 -0.013895 -0.040566 0.047687 -0.081828 0.028123 0.053705 11.813302 15.142944 -3.484449 -3.074732 10.132167 4.299212 10.164796 0.000002 138 O 5.577764 2.387497 6.942225 -0.499111 33.391849 0.45795063E+03 0.10543148E+05 8.197226 6.540302 0.668877 2.298115 0.997660 25.897786 65.942108 0.759532 0.350274 -1.149607 -0.008891 -0.000148 0.002115 0.009141 0.020702 0.027550 -0.042875 0.053499 -0.113860 -0.077914 0.022564 0.055350 9.660873 13.920127 1.795883 2.488683 7.325924 2.524875 7.736568 -0.000001 139 O -0.190432 6.059080 7.811093 -0.558653 33.417702 0.47993300E+03 0.11187443E+05 8.128392 6.674781 0.611894 2.255288 0.998737 26.842436 68.933099 0.754799 0.348117 -1.150567 0.023457 -0.001743 -0.010877 0.025915 0.033811 -0.019635 0.027186 0.084590 0.078641 -0.077315 0.029230 0.048085 9.344445 9.912010 1.052790 -4.917229 6.969064 -2.273799 11.152260 -0.000000 140 O 1.615183 4.947242 7.149644 -0.580904 39.482461 0.56209143E+03 0.13649026E+05 9.187492 7.325570 0.390704 2.178760 0.997760 27.615295 72.702304 0.704538 0.358020 -1.140981 -0.000610 0.036761 0.011840 0.038626 -0.017416 0.053852 0.022655 -0.012099 -0.072791 -0.073906 0.027046 0.046860 10.671155 8.692554 -3.657126 0.449740 15.561471 -3.640162 7.759439 0.000001 141 O 6.589050 6.095108 10.485537 -0.579989 35.948437 0.51030684E+03 0.12112702E+05 8.598092 6.945374 0.425273 2.181596 0.998166 27.648912 72.297398 0.727956 0.354480 -1.142217 -0.043188 0.015433 -0.018301 0.049379 0.009649 -0.003536 -0.051644 0.045217 0.006023 -0.064356 0.018740 0.045616 9.820007 16.712741 -0.984997 -0.935185 6.667594 1.347740 6.079684 -0.000002 142 O 4.898896 4.951604 9.608335 -0.553571 37.865714 0.54909553E+03 0.13253215E+05 8.936179 7.230632 0.403131 2.190748 0.997008 27.236219 71.444368 0.710717 0.357056 -1.141965 -0.006696 0.016686 0.015136 0.023502 0.031015 0.013651 -0.003558 -0.084408 0.118403 -0.073858 0.032554 0.041304 10.391746 7.929160 0.292434 -0.509462 13.243307 5.567269 10.002770 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000069 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= 109992 The rms potential error without charges in kcal/mol is= 3.61051 The rms potential error with partial charges in kcal/mol is= 1.30002 The RRMSE value at monopole order= 0.36007 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29975 The RRMSE value at monopole order with cloud penetration is= 0.35999 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41948 The RRMSE value at dipole order= 0.11618 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40900 The RRMSE value at dipole order with cloud penetration= 0.11328 ****************************************************** 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.