54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.941000 0.000000 0.000000 }, { 1.493886 10.857712 0.000000 }, { -2.470446 -0.000009 12.514489 }] Cu 3.119299 4.809530 2.833531 0.788474 Cu 1.395771 10.238381 9.680958 0.790304 H 3.881491 7.382155 4.194857 0.103184 H 3.351225 8.534157 6.127094 0.130704 H 0.402784 5.893561 6.815391 0.133005 H 1.027665 4.782819 4.898171 0.097087 H 0.220909 2.718769 2.445331 0.105448 H 1.004244 1.280124 0.848482 0.132772 H 0.605790 2.571098 10.892611 0.128454 H 2.427515 4.075985 -0.015017 0.100557 H 0.664066 1.953296 8.319632 0.101663 H 0.133784 3.105301 6.387395 0.130531 H 2.126336 0.464706 5.699098 0.132484 H 4.245119 10.211673 7.616318 0.097681 H 3.438385 8.147620 10.069158 0.105109 H -0.719266 6.708972 11.666007 0.133787 H 3.823193 7.999961 1.621878 0.128299 H 3.174458 9.504841 0.015017 0.100013 C 1.407233 8.105276 7.926677 0.547955 C 3.183994 7.078139 4.730477 0.072585 C 2.866644 7.777375 5.889319 -0.148018 C 1.825011 7.338723 6.687743 0.039356 C 1.115013 6.204092 6.304800 -0.156226 C 1.493678 5.548287 5.145958 0.088485 C 2.608867 0.807806 10.855068 0.573746 C 4.745459 2.701398 1.614369 0.098879 C 0.273704 1.824095 0.660765 -0.150700 C 2.128971 1.751340 11.933817 0.032203 C 1.055850 2.599328 11.706053 -0.150538 C 3.124260 3.487497 0.170197 0.075667 C 3.130776 2.676423 4.587812 0.542486 C -0.033436 1.649281 7.784012 0.074419 C -0.350796 2.348518 6.625170 -0.149346 C 3.548565 1.909867 5.826746 0.041336 C 2.838569 0.775236 6.209689 -0.153874 C 3.217244 0.119430 7.368531 0.085040 C 0.885271 6.236669 1.659421 0.576003 C 3.021942 8.130247 10.900120 0.096088 C 3.491196 7.252943 11.853724 -0.149410 C 5.346365 7.180205 0.580672 0.028463 C 4.273246 8.028192 0.808436 -0.148602 C 1.400756 8.916344 12.344292 0.077206 N 2.508065 5.968481 4.357545 -0.193363 N 3.713428 3.532013 1.396617 -0.215630 N -0.709361 0.539622 8.156944 -0.192714 N 1.989913 8.960862 11.117872 -0.214755 O 2.133628 9.093328 8.242042 -0.528841 O 0.374690 7.757829 8.546645 -0.575455 O -1.132645 0.400642 11.007745 -0.557568 O 1.826747 0.524420 9.927244 -0.573269 O 3.857168 3.664475 4.272447 -0.527446 O 2.098227 2.328976 3.967844 -0.572182 O 2.084757 5.829504 1.506744 -0.558292 O 5.044158 5.953282 2.587245 -0.573245 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 Cu 3.119299 4.809530 2.833531 0.788474 65.863429 0.11172910E+04 0.30987394E+05 13.946025 11.441822 1.219362 2.305134 0.994617 41.761038 103.499968 0.502611 0.439395 -1.126957 0.053881 0.035077 -0.001391 0.064308 -0.015528 0.053627 -0.072680 0.034852 0.052163 -0.085237 -0.016380 0.101617 16.493814 13.425112 -4.255612 -0.895875 16.755301 1.375536 19.301030 -0.736702 2 Cu 1.395771 10.238381 9.680958 0.790304 65.606433 0.11120188E+04 0.30801111E+05 13.906279 11.411504 1.216702 2.305657 0.994602 41.686446 103.208399 0.503555 0.439142 -1.127252 0.054221 0.035030 0.001153 0.064563 -0.015755 -0.054086 0.072709 0.035411 0.052585 -0.085441 -0.016684 0.102125 16.444997 13.387358 -4.242800 0.891578 16.706543 -1.368675 19.241089 -0.737113 3 H 3.881491 7.382155 4.194857 0.103184 1.112778 0.80197305E+01 0.78635595E+02 1.760970 1.645414 -0.986664 2.406406 0.998239 3.491777 9.710999 0.493429 1.265966 -0.712153 0.037340 0.018244 -0.022133 0.047085 0.016476 -0.007118 -0.000204 -0.002316 -0.018553 -0.016185 -0.004386 0.020571 1.809078 2.011612 0.187393 -0.512743 1.482154 -0.088130 1.933468 -0.000610 4 H 3.351225 8.534157 6.127094 0.130704 0.945524 0.65987888E+01 0.62436229E+02 1.657505 1.551370 -1.081647 2.381939 0.996460 3.506745 9.998947 0.473299 1.367723 -0.689434 0.020603 0.030138 0.012022 0.038436 0.011006 -0.005772 0.003331 -0.006197 -0.012729 -0.013867 0.000268 0.013599 1.710031 1.608641 0.410981 0.111420 2.038839 0.336664 1.482611 -0.000759 5 H 0.402784 5.893561 6.815391 0.133005 1.086873 0.81894252E+01 0.80878136E+02 1.745088 1.675130 -1.129148 2.355206 0.996740 3.475442 9.762172 0.482674 1.284916 -0.708134 -0.030062 -0.013224 0.020582 0.038759 0.013709 -0.005723 -0.001905 0.004041 -0.012313 -0.012526 -0.004844 0.017370 1.756475 1.950468 0.239086 -0.350238 1.623848 -0.055486 1.695110 -0.000391 6 H 1.027665 4.782819 4.898171 0.097087 1.006457 0.70764266E+01 0.68773016E+02 1.775316 1.639153 -1.436384 2.190459 0.992968 3.989707 11.885491 0.442635 1.423824 -0.676213 -0.027732 -0.035345 -0.011506 0.046376 0.006198 -0.004823 0.003173 -0.005698 -0.004879 -0.009992 0.002357 0.007635 1.855003 1.773787 0.473196 0.118608 2.232789 0.249179 1.558432 -0.000678 7 H 0.220909 2.718769 2.445331 0.105448 1.082563 0.76992513E+01 0.76171053E+02 1.845572 1.697257 -1.357568 2.233549 0.993678 3.913054 11.636390 0.441252 1.403066 -0.680925 0.021626 -0.005194 0.042074 0.047590 -0.009209 0.005581 -0.002271 -0.007982 0.020321 -0.014020 0.002107 0.011913 1.923691 1.781246 -0.014994 0.445548 1.457714 0.142398 2.532113 -0.000400 8 H 1.004244 1.280124 0.848482 0.132772 1.011087 0.74379284E+01 0.71864181E+02 1.682802 1.611652 -0.916436 2.457670 0.998854 3.374074 9.440184 0.484087 1.309549 -0.703267 0.031905 -0.022268 0.009621 0.040079 -0.011924 0.009923 -0.001015 0.004327 0.000245 -0.014705 -0.001823 0.016528 1.701738 1.931307 -0.414747 0.085842 1.714189 0.033519 1.459718 -0.000530 9 H 0.605790 2.571098 10.892611 0.128454 1.045347 0.76418560E+01 0.74104867E+02 1.691991 1.609796 -1.106710 2.363058 0.996921 3.433125 9.525804 0.496688 1.271670 -0.710651 -0.021093 -0.002579 -0.032012 0.038423 -0.011078 0.009624 -0.001532 0.009150 0.016286 -0.015628 -0.000991 0.016620 1.715793 1.606643 0.019074 0.358395 1.429623 0.171340 2.111114 -0.000349 10 H 2.427515 4.075985 -0.015017 0.100557 1.072412 0.77243673E+01 0.75304476E+02 1.739494 1.630493 -0.986413 2.405339 0.997959 3.541977 9.939156 0.486790 1.290643 -0.706162 -0.035019 0.028855 -0.015406 0.047919 -0.012715 0.013046 -0.002620 0.009922 0.016016 -0.017822 -0.003192 0.021014 1.789702 1.983409 -0.557615 0.065990 1.961820 0.005540 1.423877 -0.000427 11 H 0.664066 1.953296 8.319632 0.101663 1.114709 0.80363930E+01 0.78842445E+02 1.763492 1.647510 -0.999901 2.401286 0.998011 3.495470 9.724987 0.492925 1.266561 -0.712046 0.037933 0.017935 0.022529 0.047625 0.017127 0.006781 0.000172 -0.002652 -0.019101 -0.016480 -0.004715 0.021195 1.811800 2.014865 0.187861 0.514097 1.484048 0.088317 1.936486 -0.000612 12 H 0.133784 3.105301 6.387395 0.130531 0.946463 0.66054874E+01 0.62492095E+02 1.655792 1.549975 -1.080710 2.381971 0.996471 3.505690 9.983138 0.474690 1.363879 -0.690177 0.020072 0.030113 -0.012298 0.038222 0.011171 0.005876 -0.003178 -0.006104 -0.012492 -0.013961 0.000231 0.013730 1.708161 1.606909 0.410056 -0.111135 2.036290 -0.336039 1.481282 -0.000760 13 H 2.126336 0.464706 5.699098 0.132484 1.086499 0.81780258E+01 0.80673039E+02 1.738305 1.668858 -1.105317 2.363948 0.997056 3.471160 9.719193 0.486188 1.277091 -0.709782 -0.030190 -0.013482 -0.020193 0.038742 0.013781 0.006096 0.001708 0.004360 -0.011265 -0.012954 -0.004453 0.017407 1.749578 1.942439 0.237643 0.348278 1.617686 0.055327 1.688608 -0.000389 14 H 4.245119 10.211673 7.616318 0.097681 1.003735 0.70544960E+01 0.68508090E+02 1.772482 1.636918 -1.433926 2.191747 0.993039 3.983591 11.863573 0.442804 1.424357 -0.676136 -0.027699 -0.035252 0.011715 0.046337 0.006230 0.004793 -0.002983 -0.005442 -0.005528 -0.009854 0.002132 0.007722 1.851867 1.770963 0.471522 -0.118045 2.228305 -0.248157 1.556333 -0.000675 15 H 3.438385 8.147620 10.069158 0.105109 1.081978 0.76926907E+01 0.76040042E+02 1.839694 1.692608 -1.335590 2.242252 0.994027 3.905878 11.585159 0.443686 1.396580 -0.682162 0.022005 -0.005323 -0.042263 0.047945 -0.009160 -0.005888 0.002253 -0.008422 0.020747 -0.014242 0.002108 0.012134 1.917175 1.775701 -0.015034 -0.442603 1.454028 -0.141561 2.521796 -0.000399 16 H -0.719266 6.708972 11.666007 0.133787 1.013839 0.74681762E+01 0.72287285E+02 1.691718 1.619519 -0.994218 2.424424 0.998132 3.382323 9.496538 0.480474 1.317010 -0.701709 0.031461 -0.022573 -0.009202 0.039800 -0.011697 -0.010018 0.001013 0.004669 0.001883 -0.014694 -0.001709 0.016404 1.711005 1.942997 -0.418820 -0.086739 1.723436 -0.033675 1.466583 -0.000530 17 H 3.823193 7.999961 1.621878 0.128299 1.046168 0.76491878E+01 0.74191925E+02 1.692636 1.610404 -1.102370 2.364895 0.996978 3.434194 9.529029 0.496683 1.271410 -0.710705 -0.021351 -0.002628 0.031601 0.038228 -0.010438 -0.009423 0.001777 0.009438 0.018284 -0.015230 -0.001165 0.016394 1.716414 1.607222 0.019126 -0.358652 1.430008 -0.171488 2.112012 -0.000350 18 H 3.174458 9.504841 0.015017 0.100013 1.076491 0.77636815E+01 0.75833710E+02 1.748906 1.638512 -1.000146 2.400496 0.997799 3.553551 10.002702 0.483558 1.296770 -0.704863 -0.035200 0.028984 0.015267 0.048085 -0.012595 -0.013043 0.002625 0.009873 0.016968 -0.017829 -0.003152 0.020981 1.799770 1.995473 -0.562982 -0.066613 1.973398 -0.005594 1.430438 -0.000426 19 C 1.407233 8.105276 7.926677 0.547955 24.154060 0.26843756E+03 0.56638020E+04 7.711856 5.814212 -0.110223 2.011596 0.999055 23.178675 65.724038 0.614712 0.472247 -1.018596 0.001058 0.031734 0.047067 0.056776 -0.042665 0.056798 -0.055849 0.000716 -0.031091 -0.066067 -0.037482 0.103549 9.001758 7.766205 1.140589 -1.833438 9.009156 4.023877 10.229911 0.000771 20 C 3.183994 7.078139 4.730477 0.072585 27.038785 0.34267379E+03 0.76118606E+04 7.919489 6.241798 0.244731 2.092603 0.999756 26.267955 74.068253 0.646735 0.426354 -1.055033 -0.027454 -0.045689 0.007735 0.053861 -0.001965 0.013893 -0.030896 0.020440 -0.053951 -0.043208 0.011691 0.031516 8.875649 7.845834 1.535021 -2.096418 8.596262 3.279322 10.184852 0.000525 21 C 2.866644 7.777375 5.889319 -0.148018 32.805417 0.44117757E+03 0.10418031E+05 8.944282 7.043684 0.102913 2.010733 0.999610 29.305454 84.642967 0.615058 0.421714 -1.060047 0.000223 -0.015711 0.013699 0.020846 0.003302 0.013552 -0.004126 -0.011128 -0.044005 -0.023055 0.009239 0.013816 10.036129 8.890634 1.349525 -2.745211 9.590440 4.079591 11.627313 -0.004166 22 C 1.825011 7.338723 6.687743 0.039356 35.126253 0.42308429E+03 0.98162811E+04 9.372559 6.878506 0.049587 2.030398 0.999306 26.509248 74.142919 0.629497 0.419365 -1.069145 0.015268 -0.024440 -0.025006 0.038154 -0.006696 0.026573 -0.018869 0.018915 -0.037645 -0.034382 -0.003496 0.037878 11.225565 8.945595 1.389862 -2.761512 11.468278 5.793253 13.262821 -0.004462 23 C 1.115013 6.204092 6.304800 -0.156226 32.245430 0.43814776E+03 0.10345809E+05 8.854359 7.025450 0.073765 1.999548 0.999552 29.571244 85.871514 0.614049 0.422434 -1.057840 0.001828 0.010395 -0.000273 0.010558 0.001476 0.010080 -0.020394 0.013387 -0.001661 -0.025955 0.005266 0.020689 9.903452 8.249088 1.939007 -1.512126 10.762752 4.403019 10.698515 -0.004615 24 C 1.493678 5.548287 5.145958 0.088485 27.942293 0.36804989E+03 0.83767498E+04 8.315361 6.625277 -0.173181 1.959220 0.998631 27.048142 78.845503 0.601734 0.447232 -1.035793 0.029898 0.038029 -0.021589 0.052973 -0.009888 0.029771 -0.033513 0.022157 -0.098718 -0.057848 0.005853 0.051994 9.286170 8.555980 1.670062 -2.295224 9.251199 2.930361 10.051331 0.000957 25 C 2.608867 0.807806 10.855068 0.573746 24.182264 0.25381659E+03 0.52846491E+04 7.686086 5.649114 0.003664 2.055537 0.999405 22.715485 64.134708 0.623933 0.471489 -1.018273 0.030072 -0.037571 -0.041833 0.063764 0.036672 -0.019539 -0.078381 -0.075902 -0.012415 -0.065687 -0.045178 0.110865 9.067631 10.675715 -1.939819 0.602724 7.366319 3.375094 9.160859 0.000066 26 C 4.745459 2.701398 1.614369 0.098879 27.480349 0.34930609E+03 0.78546079E+04 8.245798 6.466951 -0.155164 1.974451 0.998010 26.618009 77.370759 0.606685 0.448977 -1.033773 -0.040287 0.014437 -0.025923 0.050034 0.025919 0.000920 -0.040987 0.002310 -0.045667 -0.051666 0.002906 0.048760 9.289579 8.577885 -3.027313 0.290136 8.347448 3.126363 10.943404 0.001467 27 C 0.273704 1.824095 0.660765 -0.150700 31.553876 0.42697119E+03 0.10000502E+05 8.684335 6.899518 0.156121 2.029017 0.999702 29.110277 83.739358 0.625479 0.418090 -1.062324 -0.007391 0.003082 -0.003043 0.008567 -0.002134 0.006415 -0.018136 0.005117 -0.039539 -0.025193 0.006643 0.018550 9.708068 8.371635 -2.524829 0.281180 8.873772 4.236072 11.878795 -0.003254 28 C 2.128971 1.751340 11.933817 0.032203 34.286789 0.42505165E+03 0.98670848E+04 9.200282 6.883500 0.075910 2.038920 0.999361 26.488291 73.949655 0.631176 0.418031 -1.070680 -0.019023 0.019819 0.029209 0.040098 0.028604 -0.001184 -0.020435 0.032549 -0.066709 -0.039873 -0.006151 0.046024 10.886746 9.532875 -3.733573 -0.287335 10.524202 5.212877 12.603162 -0.003634 29 C 1.055850 2.599328 11.706053 -0.150538 31.905627 0.43531412E+03 0.10250728E+05 8.763197 6.992316 0.037125 1.984941 0.999606 29.462546 85.125890 0.617566 0.421183 -1.059813 -0.004324 -0.018156 0.011778 0.022069 0.016280 0.007976 -0.020456 0.013906 0.017514 -0.032714 0.012073 0.020641 9.752515 9.086147 -3.335178 0.032447 9.772144 3.913717 10.399255 -0.004276 30 C 3.124260 3.487497 0.170197 0.075667 27.057788 0.35165017E+03 0.78704223E+04 7.958067 6.352214 0.169059 2.065511 0.999766 26.498824 75.267169 0.635987 0.430299 -1.051468 0.030654 -0.012397 0.039113 0.051217 0.015918 0.015780 -0.030179 -0.004713 -0.064631 -0.047454 0.014898 0.032555 8.843857 7.927433 -2.888214 0.400370 8.838148 3.132998 9.765990 0.000211 31 C 3.130776 2.676423 4.587812 0.542486 24.210646 0.26918530E+03 0.56832150E+04 7.720951 5.820242 -0.119682 2.008284 0.998999 23.216760 65.841199 0.614754 0.471913 -1.018833 0.003315 0.031321 -0.045951 0.055709 -0.044135 -0.058090 0.056256 -0.003824 -0.036312 -0.067760 -0.037932 0.105692 9.012946 7.775117 1.141101 1.836812 9.020070 -4.030033 10.243651 0.000755 32 C -0.033436 1.649281 7.784012 0.074419 27.022829 0.34238872E+03 0.76038635E+04 7.915730 6.238470 0.240581 2.091259 0.999773 26.256708 74.025818 0.647028 0.426254 -1.055106 -0.026456 -0.044658 -0.006249 0.052281 -0.000166 -0.012660 0.031975 0.019888 -0.053924 -0.044141 0.014162 0.029979 8.871599 7.844073 1.535512 2.096810 8.591548 -3.275564 10.179175 0.000534 33 C -0.350796 2.348518 6.625170 -0.149346 32.834426 0.44164184E+03 0.10432173E+05 8.952395 7.050309 0.099449 2.009492 0.999598 29.319306 84.707451 0.614362 0.422063 -1.059783 0.002610 -0.014584 -0.011920 0.019016 0.002638 -0.016217 0.003027 -0.012624 -0.047504 -0.025916 0.011153 0.014763 10.045488 8.897698 1.348100 2.749770 9.597508 -4.084603 11.641257 -0.004174 34 C 3.548565 1.909867 5.826746 0.041336 35.094484 0.42266123E+03 0.98029723E+04 9.362769 6.871738 0.065542 2.035404 0.999270 26.495712 74.066178 0.630331 0.418959 -1.069518 0.015619 -0.023768 0.025870 0.038446 -0.006026 -0.025797 0.018741 0.018303 -0.038079 -0.034087 -0.002608 0.036695 11.213754 8.934148 1.386185 2.758474 11.456347 -5.788214 13.250766 -0.004452 35 C 2.838569 0.775236 6.209689 -0.153874 32.151695 0.43649388E+03 0.10297222E+05 8.842563 7.017135 0.072045 1.999684 0.999559 29.506407 85.649179 0.613750 0.423032 -1.057445 0.002510 0.010346 0.000237 0.010648 -0.001102 -0.009268 0.020361 0.013470 -0.001688 -0.024977 0.003578 0.021399 9.889910 8.235511 1.935315 1.507961 10.750138 -4.397995 10.684081 -0.004613 36 C 3.217244 0.119430 7.368531 0.085040 28.057609 0.37003096E+03 0.84334776E+04 8.338476 6.644001 -0.179286 1.956729 0.998588 27.122220 79.126133 0.600738 0.447355 -1.035681 0.028875 0.038020 0.021558 0.052383 -0.009375 -0.027530 0.034150 0.021657 -0.101860 -0.058114 0.007587 0.050527 9.312060 8.579630 1.673455 2.302625 9.275958 -2.938576 10.080591 0.000959 37 C 0.885271 6.236669 1.659421 0.576003 24.116714 0.25300429E+03 0.52638608E+04 7.676736 5.643287 0.004118 2.056429 0.999443 22.671994 64.002027 0.623680 0.472028 -1.017916 0.031221 -0.040100 0.041935 0.065888 0.032950 0.019957 0.078608 -0.075879 -0.020577 -0.065535 -0.044153 0.109688 9.055764 10.662161 -1.936209 -0.602323 7.356470 -3.370087 9.148662 0.000063 38 C 3.021942 8.130247 10.900120 0.096088 27.576030 0.35078278E+03 0.78970528E+04 8.269781 6.485557 -0.158695 1.972714 0.997974 26.679051 77.623014 0.605051 0.449663 -1.033259 -0.039857 0.014461 0.025820 0.049643 0.029568 -0.000582 0.041059 0.003424 -0.038524 -0.052635 0.001636 0.051000 9.317296 8.606340 -3.041833 -0.283916 8.376947 -3.138543 10.968602 0.001460 39 C 3.491196 7.252943 11.853724 -0.149410 31.487533 0.42579625E+03 0.99655421E+04 8.666083 6.884026 0.158602 2.030122 0.999739 29.081246 83.608947 0.627036 0.417363 -1.062848 -0.008701 0.004496 0.001895 0.009975 -0.000281 -0.006664 0.018115 0.006297 -0.030035 -0.024003 0.006937 0.017065 9.687267 8.361641 -2.525342 -0.281808 8.855702 -4.220108 11.844458 -0.003261 40 C 5.346365 7.180205 0.580672 0.028463 34.373114 0.42638470E+03 0.99049333E+04 9.211046 6.891275 0.082362 2.040313 0.999353 26.533415 74.080735 0.631288 0.417666 -1.071005 -0.018299 0.018561 -0.028505 0.038625 0.029704 0.001420 0.020267 0.031209 -0.067074 -0.039806 -0.007024 0.046831 10.899463 9.544368 -3.737061 0.285285 10.535032 -5.219099 12.618989 -0.003637 41 C 4.273246 8.028192 0.808436 -0.148602 31.862315 0.43459584E+03 0.10229648E+05 8.756778 6.987563 0.041459 1.986614 0.999614 29.435596 85.032289 0.617638 0.421306 -1.059730 -0.001600 -0.020063 -0.012029 0.023447 0.015412 -0.009272 0.020794 0.013019 0.018465 -0.032839 0.012193 0.020646 9.745095 9.080544 -3.333596 -0.032311 9.765041 -3.909867 10.389700 -0.004274 42 C 1.400756 8.916344 12.344292 0.077206 27.003550 0.35075856E+03 0.78447953E+04 7.942266 6.338936 0.178784 2.069139 0.999719 26.468117 75.131188 0.637495 0.429591 -1.051994 0.030387 -0.011825 -0.038940 0.050789 0.016316 -0.017786 0.029528 -0.005399 -0.064977 -0.048308 0.016194 0.032113 8.826175 7.918072 -2.887758 -0.401312 8.821499 -3.120378 9.738955 0.000212 43 N 2.508065 5.968481 4.357545 -0.193363 36.148141 0.52901636E+03 0.12837879E+05 9.186948 7.483039 -0.067528 2.007021 0.999013 27.609036 76.197157 0.635863 0.396934 -1.095877 -0.028012 0.066533 0.110363 0.131876 0.014245 0.011113 -0.039292 0.035117 -0.137551 -0.069644 0.023980 0.045664 10.307726 10.007894 2.247528 -2.271192 10.330866 2.814123 10.584420 -0.062537 44 N 3.713428 3.532013 1.396617 -0.215630 36.925801 0.54363224E+03 0.13284935E+05 9.307793 7.575883 -0.009806 2.016987 0.999334 28.081456 77.813347 0.633081 0.395906 -1.096408 0.044661 -0.086054 -0.099445 0.138886 0.006631 0.045950 -0.043951 0.008906 -0.023215 -0.068923 0.010190 0.058732 10.441215 10.169341 -3.460617 1.155854 9.439170 2.624582 11.715135 -0.055098 45 N -0.709361 0.539622 8.156944 -0.192714 36.078772 0.52776807E+03 0.12798522E+05 9.171455 7.471419 -0.068142 2.007625 0.998980 27.574986 76.047088 0.636788 0.396638 -1.096210 -0.029241 0.065567 -0.110878 0.132091 0.016217 -0.011541 0.039951 0.037000 -0.134656 -0.070225 0.022995 0.047231 10.289343 9.991761 2.246500 2.265551 10.313526 -2.805530 10.562743 -0.062700 46 N 1.989913 8.960862 11.117872 -0.214755 36.940614 0.54389367E+03 0.13294039E+05 9.313679 7.580280 -0.011065 2.016613 0.999284 28.088734 77.862855 0.632522 0.396176 -1.096130 0.045680 -0.086995 0.098620 0.139215 0.005677 -0.046548 0.043801 0.009742 -0.026867 -0.069128 0.009718 0.059410 10.448075 10.179357 -3.465298 -1.157062 9.445892 -2.624266 11.718977 -0.055149 47 O 2.133628 9.093328 8.242042 -0.528841 41.721838 0.63910173E+03 0.16075169E+05 9.717147 7.962715 0.012684 2.055611 0.994943 28.066176 75.969143 0.654541 0.372035 -1.126573 -0.013710 -0.025433 0.014023 0.032116 0.010940 0.029996 0.015693 -0.045027 -0.051842 -0.045834 0.002400 0.043434 11.084515 8.871157 2.532419 0.811339 13.616248 4.702829 10.766140 -0.067956 48 O 0.374690 7.757829 8.546645 -0.575455 32.982915 0.53195954E+03 0.12735149E+05 8.066208 7.105939 0.796111 2.289097 0.997952 28.084644 73.311373 0.718762 0.355955 -1.143125 0.003530 0.002665 -0.004317 0.006181 -0.024580 -0.021552 -0.093902 0.138176 -0.039549 -0.139864 0.059055 0.080809 8.570323 10.721198 1.131928 -3.438475 6.174836 0.085344 8.814935 0.000029 49 O -1.132645 0.400642 11.007745 -0.557568 45.440038 0.66526524E+03 0.16871504E+05 10.183688 8.051699 0.082007 2.060917 0.997305 28.624260 77.342460 0.660900 0.365436 -1.133666 -0.023450 -0.002868 -0.015384 0.028192 -0.022591 -0.018166 -0.037476 0.040194 -0.096188 -0.065718 0.019419 0.046298 11.879412 17.600538 -5.425417 -1.360966 9.844138 1.661261 8.193559 -0.053148 50 O 1.826747 0.524420 9.927244 -0.573269 43.309420 0.66112931E+03 0.16757115E+05 9.897435 8.103367 0.016468 2.045190 0.994859 28.714933 77.817296 0.648810 0.372457 -1.127167 0.019983 0.004074 -0.002471 0.020543 0.058134 0.040808 -0.035798 -0.021755 0.061161 -0.094884 0.045427 0.049458 11.209039 13.288242 2.154286 4.789459 7.584767 2.484429 12.754106 0.000516 51 O 3.857168 3.664475 4.272447 -0.527446 41.743523 0.63946411E+03 0.16088441E+05 9.724681 7.968423 0.005525 2.053332 0.994970 28.070087 76.018512 0.653805 0.372357 -1.126198 -0.014521 -0.027386 -0.013250 0.033711 0.012183 -0.029675 -0.016304 -0.045339 -0.052313 -0.045595 0.000943 0.044652 11.093254 8.877641 2.533486 -0.810924 13.627263 -4.707196 10.774858 -0.067794 52 O 2.098227 2.328976 3.967844 -0.572182 32.953450 0.53134382E+03 0.12717110E+05 8.062656 7.102594 0.793038 2.288419 0.997961 28.070465 73.272083 0.718793 0.356032 -1.143028 0.007098 0.004515 0.006121 0.010403 -0.022741 0.022545 0.093985 0.142047 -0.038357 -0.140824 0.058081 0.082743 8.566470 10.717576 1.132361 3.437038 6.172430 -0.083819 8.809403 0.000040 53 O 2.084757 5.829504 1.506744 -0.558292 45.361406 0.66395473E+03 0.16828747E+05 10.169448 8.041649 0.084854 2.062107 0.997317 28.599373 77.235016 0.661622 0.365244 -1.133898 -0.022087 -0.001880 0.014887 0.026702 -0.025615 0.018055 0.037432 0.036962 -0.096982 -0.066278 0.018511 0.047768 11.861628 17.573171 -5.415351 1.359721 9.828725 -1.659447 8.182988 -0.053210 54 O 5.044158 5.953282 2.587245 -0.573245 43.324332 0.66149412E+03 0.16768361E+05 9.898603 8.104654 0.019881 2.045945 0.995013 28.721310 77.834482 0.648884 0.372370 -1.127253 0.019527 0.004203 0.002979 0.020195 0.059596 -0.041219 0.035389 -0.021297 0.060319 -0.096007 0.045446 0.050561 11.210180 13.289857 2.155555 -4.789420 7.586035 -2.486234 12.754648 0.000515 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.999431 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= 5622 The rms potential error without charges in kcal/mol is= 2.79306 The rms potential error with partial charges in kcal/mol is= 0.35031 The RRMSE value at monopole order= 0.12542 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34384 The RRMSE value at monopole order with cloud penetration is= 0.12311 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29538 The RRMSE value at dipole order= 0.10575 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28288 The RRMSE value at dipole order with cloud penetration= 0.10128 ****************************************************** 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.