64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.604700 0.000000 0.000000 }, { -3.739136 9.320659 0.000000 }, { -1.437471 -1.894234 11.209458 }] Ce 3.268064 8.884913 0.092142 1.919731 Ce 1.160029 -1.458488 11.117316 1.919960 H 3.264984 2.863449 10.914649 0.130936 H 5.802594 0.468221 8.834174 0.137822 H -2.854867 4.350439 9.467508 0.142351 H 5.595001 2.716434 6.517179 0.128909 H 5.504008 2.042395 4.284255 0.117116 H -0.519974 0.206817 4.688916 0.133209 H 0.061066 0.132344 7.639246 0.319250 H 0.397350 1.534824 7.673995 0.315105 H 1.163109 4.562976 0.294809 0.130927 H -1.374501 6.958204 2.375284 0.137817 H 7.282960 3.075986 1.741950 0.142351 H -1.166908 4.709991 4.692279 0.128907 H -1.075915 5.384030 6.925203 0.117109 H 4.948067 7.219608 6.520542 0.133215 H 4.367027 7.294081 3.570212 0.319249 H 4.030743 5.891601 3.535463 0.315106 C 4.655494 5.111108 10.956124 0.658124 C 4.977161 3.785373 10.318306 -0.015991 C 4.081811 2.736452 10.447215 -0.139994 C 4.381290 1.494377 9.893468 0.004505 C 0.995298 7.068165 1.134397 0.628036 C 5.568111 1.321060 9.181667 -0.221335 C 6.395142 2.405754 8.989985 0.277029 C 6.140756 3.628923 9.572877 -0.204718 C 7.410683 1.871831 6.920719 0.164975 C 6.306566 2.210209 6.142783 -0.215882 C 6.250708 1.805327 4.821188 -0.093662 C 7.282088 1.055163 4.279771 -0.040061 C 7.188762 0.533226 2.884194 0.578391 C -1.222580 0.724226 5.063312 -0.197101 C -1.139082 1.140861 6.381544 0.225448 C -0.227401 2.315317 0.253334 0.658190 C -0.549068 3.641052 0.891152 -0.016002 C 0.346282 4.689973 0.762243 -0.140001 C 0.046803 5.932048 1.315990 0.004504 C 3.432795 0.358260 10.075061 0.628048 C -1.140018 6.105365 2.027791 -0.221331 C -1.967049 5.020671 2.219473 0.277028 C -1.712663 3.797502 1.636581 -0.204717 C -2.982590 5.554594 4.288739 0.164974 C -1.878473 5.216216 5.066675 -0.215882 C -1.822615 5.621098 6.388270 -0.093669 C -2.853995 6.371262 6.929687 -0.040050 C -2.760669 6.893199 8.325264 0.578381 C 5.650673 6.702199 6.146146 -0.197107 C 5.567175 6.285564 4.827914 0.225444 N -0.013076 0.885202 7.177416 -0.749400 N 4.441169 6.541223 4.032042 -0.749392 O 2.232450 6.850359 1.231919 -0.565611 O 8.090678 -0.248331 2.440299 -0.601860 O 4.930525 7.177517 0.189440 -0.628158 O 8.467845 1.455216 0.180472 -0.658204 O 0.550498 8.238615 0.870975 -0.706392 O -2.036458 2.264058 8.234468 -0.212880 O 6.196541 0.845007 2.153337 -0.629783 O 2.195643 0.576066 9.977539 -0.565691 O -3.662585 7.674756 8.769159 -0.601937 O -0.502432 0.248908 11.020018 -0.628154 O -4.039752 5.971209 11.028986 -0.658132 O 3.877595 -0.812190 10.338483 -0.706302 O 6.464551 5.162367 2.974990 -0.212881 O -1.768448 6.581418 9.056121 -0.629864 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 Ce 3.268064 8.884913 0.092142 1.919731 204.667831 0.54976548E+04 0.21984490E+06 23.449579 20.493880 1.506407 2.092169 0.999016 98.868319 264.658427 0.534644 0.286485 -1.295472 0.004007 0.026410 0.031513 0.041311 0.024412 0.020005 -0.000132 0.002186 0.146380 -0.050860 -0.003602 0.054463 26.486201 29.380747 1.321823 1.491502 30.039341 -0.685777 20.038516 1.027374 2 Ce 1.160029 -1.458488 11.117316 1.919960 204.480551 0.54915292E+04 0.21954638E+06 23.442549 20.488738 1.505680 2.092225 0.999014 98.783740 264.429798 0.534447 0.286661 -1.295229 -0.004424 -0.025686 -0.029558 0.039408 0.027263 0.018090 0.003267 0.014872 0.158818 -0.055407 -0.002890 0.058297 26.477377 29.370762 1.322552 1.490808 30.027483 -0.685241 20.033885 1.026898 3 H 3.264984 2.863449 10.914649 0.130936 1.110301 0.83500155E+01 0.83169022E+02 1.794351 1.708792 -1.184114 2.326168 0.996092 3.579981 10.220050 0.468931 1.311361 -0.701965 -0.034974 0.005952 0.021739 0.041607 0.000783 -0.011524 0.001144 0.015028 0.000444 -0.009370 -0.006511 0.015881 1.823846 2.199367 -0.056265 -0.358319 1.638209 0.125318 1.633961 -0.000038 4 H 5.802594 0.468221 8.834174 0.137822 1.165342 0.91810435E+01 0.93356888E+02 1.846265 1.788728 -1.152622 2.346793 0.995722 3.512032 10.030098 0.460918 1.306856 -0.704709 0.011154 -0.033441 -0.013447 0.037730 -0.002952 -0.003971 0.012539 -0.003837 -0.036774 -0.018481 0.002766 0.015715 1.854655 1.639806 -0.153402 -0.168419 2.213994 0.230166 1.710165 0.000001 5 H -2.854867 4.350439 9.467508 0.142351 1.012535 0.75725649E+01 0.74894456E+02 1.793560 1.706668 -1.531745 2.168925 0.991460 3.878630 11.677697 0.429352 1.442402 -0.673645 0.023773 0.026918 -0.003372 0.036071 0.003448 -0.004608 -0.000627 0.007312 -0.019770 -0.008035 -0.001554 0.009589 1.836737 1.710699 0.413517 -0.124270 2.209704 -0.097272 1.589807 -0.000025 6 H 5.595001 2.716434 6.517179 0.128909 1.167437 0.89984423E+01 0.90551191E+02 1.812775 1.741815 -0.999605 2.411585 0.997959 3.430309 9.575292 0.481406 1.264351 -0.714408 -0.031932 0.022580 0.007101 0.039748 -0.013337 0.004240 0.005815 0.021938 -0.007597 -0.019038 0.000411 0.018627 1.828634 1.883685 -0.356304 -0.321743 1.739899 0.209115 1.862319 -0.000004 7 H 5.504008 2.042395 4.284255 0.117116 1.180409 0.89478028E+01 0.89121735E+02 1.759214 1.685917 -0.963733 2.420494 0.998306 3.354774 9.050792 0.516240 1.191208 -0.731582 -0.032770 0.012179 -0.021645 0.041118 -0.014191 0.003462 0.003295 0.018026 -0.004795 -0.017335 -0.000387 0.017722 1.765156 1.902539 -0.166586 0.380183 1.519674 -0.094825 1.873255 -0.000018 8 H -0.519974 0.206817 4.688916 0.133209 1.304528 0.10278967E+02 0.10780349E+03 2.005419 1.903076 -1.328738 2.263123 0.993127 3.716112 10.873125 0.442006 1.321278 -0.700896 0.025522 -0.021641 -0.015054 0.036693 -0.008195 -0.006345 0.003831 0.006882 -0.009256 -0.007427 -0.006272 0.013699 2.037676 2.066735 -0.502981 -0.240452 2.070857 0.302592 1.975437 -0.000042 9 H 0.061066 0.132344 7.639246 0.319250 0.571004 0.35978816E+01 0.30009764E+02 1.309267 1.241806 -1.302234 2.361594 0.997697 2.945723 8.572622 0.456876 1.607282 -0.645463 0.001869 -0.016765 0.014032 0.021942 0.005621 0.021956 0.000537 -0.003110 -0.009472 -0.024023 0.002469 0.021553 1.341857 1.108677 -0.151280 0.127625 1.677342 -0.261203 1.239550 -0.000031 10 H 0.397350 1.534824 7.673995 0.315105 0.739820 0.50595924E+01 0.44731578E+02 1.426311 1.376694 -1.102344 2.469394 0.999378 2.645781 7.257512 0.493193 1.404724 -0.685853 0.016577 0.019647 0.017393 0.031037 0.006153 0.027302 -0.004002 -0.028624 -0.024200 -0.037430 0.017239 0.020190 1.437261 1.444878 0.197314 0.222973 1.507072 0.189913 1.359834 -0.000008 11 H 1.163109 4.562976 0.294809 0.130927 1.110325 0.83500888E+01 0.83168596E+02 1.794252 1.708700 -1.184187 2.326124 0.996091 3.579878 10.219148 0.468993 1.311208 -0.701996 0.034972 -0.005951 -0.021738 0.041606 0.000780 -0.011522 0.001141 0.015022 0.000441 -0.009365 -0.006512 0.015878 1.823743 2.199249 -0.056256 -0.358297 1.638103 0.125301 1.633876 -0.000030 12 H -1.374501 6.958204 2.375284 0.137817 1.165559 0.91833804E+01 0.93387935E+02 1.846608 1.789047 -1.152629 2.346796 0.995722 3.512415 10.032054 0.460835 1.306990 -0.704681 -0.011154 0.033439 0.013446 0.037727 -0.002956 -0.003971 0.012532 -0.003810 -0.036764 -0.018476 0.002771 0.015704 1.855001 1.640095 -0.153445 -0.168473 2.214435 0.230230 1.710473 -0.000000 13 H 7.282960 3.075986 1.741950 0.142351 1.012530 0.75724892E+01 0.74893328E+02 1.793538 1.706647 -1.531734 2.168935 0.991460 3.878551 11.677332 0.429360 1.442382 -0.673649 -0.023773 -0.026921 0.003369 0.036073 0.003450 -0.004608 -0.000624 0.007309 -0.019775 -0.008036 -0.001552 0.009589 1.836716 1.710672 0.413510 -0.124259 2.209691 -0.097264 1.589785 -0.000025 14 H -1.166908 4.709991 4.692279 0.128907 1.167428 0.89983845E+01 0.90550488E+02 1.812765 1.741810 -0.999606 2.411583 0.997959 3.430311 9.575300 0.481406 1.264353 -0.714408 0.031932 -0.022579 -0.007100 0.039748 -0.013337 0.004240 0.005814 0.021938 -0.007599 -0.019038 0.000410 0.018627 1.828622 1.883660 -0.356293 -0.321739 1.739885 0.209114 1.862321 -0.000004 15 H -1.075915 5.384030 6.925203 0.117109 1.180891 0.89528080E+01 0.89188132E+02 1.760052 1.686675 -0.963820 2.420451 0.998305 3.355591 9.055188 0.515969 1.191611 -0.731487 0.032765 -0.012180 0.021641 0.041113 -0.014192 0.003446 0.003294 0.018005 -0.004802 -0.017326 -0.000390 0.017717 1.766008 1.903488 -0.166720 0.380480 1.520329 -0.094895 1.874206 -0.000019 16 H 4.948067 7.219608 6.520542 0.133215 1.304504 0.10278729E+02 0.10780032E+03 2.005385 1.903046 -1.328763 2.263108 0.993127 3.716105 10.873053 0.442013 1.321267 -0.700898 -0.025522 0.021640 0.015054 0.036692 -0.008194 -0.006347 0.003829 0.006888 -0.009264 -0.007427 -0.006274 0.013701 2.037640 2.066704 -0.502965 -0.240440 2.070818 0.302577 1.975398 -0.000042 17 H 4.367027 7.294081 3.570212 0.319249 0.570987 0.35977507E+01 0.30008383E+02 1.309241 1.241783 -1.302187 2.361619 0.997697 2.945670 8.572411 0.456881 1.607280 -0.645463 -0.001868 0.016765 -0.014034 0.021943 0.005621 0.021955 0.000537 -0.003110 -0.009469 -0.024021 0.002469 0.021552 1.341829 1.108659 -0.151275 0.127623 1.677296 -0.261196 1.239532 -0.000031 18 H 4.030743 5.891601 3.535463 0.315106 0.739794 0.50592971E+01 0.44727775E+02 1.426204 1.376595 -1.102329 2.469400 0.999378 2.645662 7.256803 0.493248 1.404603 -0.685876 -0.016577 -0.019647 -0.017393 0.031037 0.006154 0.027301 -0.004001 -0.028627 -0.024201 -0.037430 0.017237 0.020193 1.437153 1.444768 0.197293 0.222948 1.506954 0.189894 1.359738 -0.000007 19 C 4.655494 5.111108 10.956124 0.658124 22.604827 0.23643593E+03 0.48599417E+04 7.509853 5.563573 -0.251227 1.987989 0.998983 22.065471 62.897009 0.606964 0.490937 -1.003120 -0.009386 0.062092 0.052675 0.081964 0.006063 0.009581 -0.063017 0.011542 0.279499 -0.078052 -0.038908 0.116961 8.834620 9.619854 -0.544004 -2.025395 10.999941 2.392507 5.884066 0.001002 20 C 4.977161 3.785373 10.318306 -0.015991 36.264450 0.44923896E+03 0.10609257E+05 9.564650 7.090594 -0.095281 1.973402 0.999091 27.637017 78.676444 0.617987 0.419681 -1.066057 0.026146 -0.047716 -0.022009 0.058693 0.010926 -0.004190 -0.008851 0.028585 0.001207 -0.020685 0.000404 0.020281 11.567596 10.023457 -0.078043 -3.248801 16.104136 3.684200 8.575195 -0.000847 21 C 4.081811 2.736452 10.447215 -0.139994 34.190404 0.46497560E+03 0.11175518E+05 9.285171 7.311650 -0.101093 1.935187 0.999365 30.415803 89.945640 0.591067 0.431154 -1.049447 0.021982 -0.002453 -0.004889 0.022652 -0.016943 0.001947 -0.012239 0.047345 0.116800 -0.049962 0.008678 0.041283 10.510537 9.648705 2.150616 -1.633800 15.261280 2.189207 6.621627 0.000258 22 C 4.381290 1.494377 9.893468 0.004505 36.920828 0.43238404E+03 0.10091843E+05 9.631012 6.931385 -0.061137 1.992864 0.999127 26.940627 75.698834 0.629801 0.416679 -1.070322 0.038309 0.032022 -0.011049 0.051138 -0.015759 0.015527 -0.003072 0.014204 0.017268 -0.021752 -0.003933 0.025685 11.805766 13.116427 4.644588 -3.045017 15.234279 0.528044 7.066590 -0.000580 23 C 0.995298 7.068165 1.134397 0.628036 24.360609 0.24577862E+03 0.50663430E+04 7.770658 5.571899 -0.042861 2.049386 0.999520 21.926961 61.206099 0.627281 0.473689 -1.019085 0.029581 0.060542 0.014638 0.068954 -0.027923 -0.001694 0.055476 -0.021725 0.361286 -0.095099 -0.042298 0.137397 9.461244 12.282489 3.045595 0.304119 11.479134 -1.406860 4.622110 0.000369 24 C 5.568111 1.321060 9.181667 -0.221335 33.761231 0.49422060E+03 0.12053791E+05 9.159591 7.498712 -0.126005 1.920695 0.998730 31.336274 93.168739 0.588599 0.426662 -1.052821 -0.024872 -0.015866 0.014823 0.033016 -0.036251 0.026785 0.017354 0.003512 0.042265 -0.057012 0.021657 0.035355 10.148269 11.561074 1.996673 -4.282994 10.462514 -0.381784 8.421218 0.000438 25 C 6.395142 2.405754 8.989985 0.277029 31.170332 0.36392854E+03 0.82078775E+04 8.911531 6.584490 -0.124849 1.988612 0.999676 25.112872 71.389872 0.607900 0.446745 -1.042612 0.066109 -0.009100 -0.031605 0.073838 -0.008639 -0.026340 0.004694 0.056626 -0.012846 -0.027512 -0.018465 0.045977 10.774153 9.544171 -0.129332 -5.172767 11.098599 2.605406 11.679689 -0.000365 26 C 6.140756 3.628923 9.572877 -0.204718 35.960372 0.50181370E+03 0.12312311E+05 9.668860 7.627374 -0.284613 1.878292 0.997773 31.303506 94.011229 0.574209 0.434749 -1.045628 -0.017273 0.019754 0.026620 0.037379 0.011386 0.024082 -0.032662 0.031766 0.037397 -0.050355 0.009572 0.040783 11.127124 9.588578 -0.685603 -3.933134 13.606893 3.489980 10.185900 0.000347 27 C 7.410683 1.871831 6.920719 0.164975 32.470354 0.39220899E+03 0.89541585E+04 8.913382 6.676866 0.120226 2.048755 0.999833 25.965272 72.698559 0.629419 0.426245 -1.061832 -0.015987 0.059355 0.085564 0.105356 0.022250 0.015581 0.008383 0.006694 0.151408 -0.047893 -0.007823 0.055716 10.559873 9.413990 -3.315316 -1.585775 6.941099 2.562721 15.324530 -0.000055 28 C 6.306566 2.210209 6.142783 -0.215882 34.284057 0.48650075E+03 0.11786292E+05 9.131887 7.354732 0.004965 1.954369 0.999548 31.215148 91.667345 0.606361 0.416948 -1.061830 -0.009220 0.002859 -0.038345 0.039541 -0.025085 -0.005316 0.009323 0.010848 -0.050190 -0.021872 -0.014064 0.035936 10.071881 7.841415 -2.039351 0.096438 6.816887 2.003032 15.557341 -0.000040 29 C 6.250708 1.805327 4.821188 -0.093662 32.222468 0.43273918E+03 0.10204192E+05 8.877367 7.020082 -0.048760 1.954436 0.999605 29.646367 86.522382 0.608225 0.427060 -1.053125 0.013708 0.006177 0.024337 0.028607 -0.008697 0.013078 -0.005385 0.009708 -0.046267 -0.020740 -0.002081 0.022820 9.832489 7.821061 -2.229636 -0.336186 7.233974 2.848466 14.442432 -0.000072 30 C 7.282088 1.055163 4.279771 -0.040061 37.807696 0.45746010E+03 0.10847796E+05 9.806562 7.142332 -0.040153 1.986144 0.999339 27.946185 79.607082 0.617675 0.418175 -1.067478 0.008557 0.007721 0.047496 0.048874 -0.016066 0.006999 0.001660 0.016004 -0.010892 -0.018027 -0.002821 0.020848 11.728240 8.791860 -2.463547 1.136313 8.047139 3.652569 18.345721 -0.000547 31 C 7.188762 0.533226 2.884194 0.578391 23.811470 0.26847152E+03 0.56721300E+04 7.694466 5.842219 -0.050168 2.029873 0.999724 23.116616 65.873627 0.608092 0.476748 -1.014852 -0.008168 -0.022578 -0.046837 0.052633 0.044583 -0.027409 -0.061941 -0.023172 -0.219107 -0.099682 -0.007240 0.106921 8.999094 6.826918 -1.507621 1.237256 6.889482 2.433211 13.280882 -0.000039 32 C -1.222580 0.724226 5.063312 -0.197101 36.732967 0.48160017E+03 0.11685720E+05 9.691751 7.402635 -0.126118 1.919835 0.999069 31.270244 93.135245 0.591589 0.426695 -1.051409 -0.018915 -0.015175 -0.022949 0.033388 -0.001336 -0.014811 -0.015570 -0.015105 -0.096503 -0.040606 0.012552 0.028053 11.041481 8.977141 -2.460059 2.190134 7.511522 2.176652 16.635779 -0.000074 33 C -1.139082 1.140861 6.381544 0.225448 32.261316 0.35785025E+03 0.80125613E+04 8.945973 6.423340 -0.060935 2.004893 0.999390 25.167544 70.584598 0.632680 0.432366 -1.054364 0.122569 -0.038349 0.040586 0.134689 -0.002566 0.060254 -0.010923 -0.011975 -0.024028 -0.065828 0.008616 0.057212 10.571580 10.338454 -3.229864 1.464497 6.940048 1.989884 14.436238 -0.000041 34 C -0.227401 2.315317 0.253334 0.658190 22.602121 0.23640632E+03 0.48591061E+04 7.508932 5.563021 -0.250924 1.988115 0.998983 22.063044 62.885459 0.607037 0.490901 -1.003153 0.009420 -0.062099 -0.052672 0.081972 0.006033 0.009608 -0.063044 0.011568 0.279493 -0.078071 -0.038908 0.116979 8.833413 9.618544 -0.543798 -2.025117 10.998332 2.392072 5.883362 0.000993 35 C -0.549068 3.641052 0.891152 -0.016002 36.262992 0.44922905E+03 0.10608884E+05 9.564118 7.090354 -0.095233 1.973412 0.999091 27.636590 78.672767 0.618024 0.419662 -1.066077 -0.026148 0.047715 0.022008 0.058693 0.010913 -0.004189 -0.008849 0.028593 0.001159 -0.020676 0.000396 0.020280 11.566748 10.022549 -0.077172 -3.248152 16.103240 3.683625 8.574456 -0.000845 36 C 0.346282 4.689973 0.762243 -0.140001 34.189212 0.46495702E+03 0.11174881E+05 9.284684 7.311323 -0.101110 1.935176 0.999365 30.415353 89.941469 0.591106 0.431132 -1.049467 -0.021983 0.002450 0.004892 0.022654 -0.016960 0.001951 -0.012245 0.047340 0.116778 -0.049967 0.008686 0.041280 10.509915 9.648471 2.150939 -1.633672 15.260013 2.188851 6.621260 0.000263 37 C 0.046803 5.932048 1.315990 0.004504 36.921782 0.43239249E+03 0.10092103E+05 9.631213 6.931474 -0.061178 1.992846 0.999127 26.940924 75.700216 0.629794 0.416682 -1.070319 -0.038312 -0.032017 0.011048 0.051137 -0.015756 0.015521 -0.003071 0.014179 0.017268 -0.021746 -0.003928 0.025673 11.806101 13.117426 4.645063 -3.045263 15.234109 0.527867 7.066768 -0.000584 38 C 3.432795 0.358260 10.075061 0.628048 24.358993 0.24576411E+03 0.50659071E+04 7.769925 5.571476 -0.042836 2.049388 0.999520 21.925991 61.200122 0.627356 0.473645 -1.019121 -0.029583 -0.060534 -0.014653 0.068951 -0.027915 -0.001656 0.055480 -0.021760 0.361264 -0.095101 -0.042290 0.137391 9.460224 12.280839 3.045014 0.304202 11.478147 -1.406645 4.621688 0.000359 39 C -1.140018 6.105365 2.027791 -0.221331 33.761148 0.49421391E+03 0.12053625E+05 9.159600 7.498648 -0.126032 1.920689 0.998730 31.336501 93.170377 0.588601 0.426660 -1.052819 0.024877 0.015863 -0.014820 0.033017 -0.036245 0.026783 0.017356 0.003533 0.042256 -0.057005 0.021653 0.035352 10.148333 11.561292 1.996740 -4.283035 10.462508 -0.381738 8.421200 0.000442 40 C -1.967049 5.020671 2.219473 0.277028 31.170280 0.36393009E+03 0.82079170E+04 8.911500 6.584501 -0.124852 1.988611 0.999676 25.112866 71.389757 0.607900 0.446744 -1.042613 -0.066111 0.009102 0.031604 0.073839 -0.008642 -0.026338 0.004697 0.056633 -0.012845 -0.027517 -0.018462 0.045979 10.774045 9.544015 -0.129110 -5.172542 11.098618 2.605281 11.679503 -0.000369 41 C -1.712663 3.797502 1.636581 -0.204717 35.959843 0.50181085E+03 0.12312199E+05 9.668683 7.627310 -0.284604 1.878295 0.997773 31.303332 94.009913 0.574218 0.434744 -1.045633 0.017275 -0.019755 -0.026628 0.037386 0.011391 0.024080 -0.032654 0.031757 0.037377 -0.050348 0.009576 0.040772 11.126815 9.588033 -0.685368 -3.932715 13.606868 3.489883 10.185544 0.000350 42 C -2.982590 5.554594 4.288739 0.164974 32.470455 0.39220975E+03 0.89541739E+04 8.913393 6.676861 0.120231 2.048756 0.999833 25.965251 72.698330 0.629421 0.426243 -1.061833 0.015989 -0.059351 -0.085565 0.105354 0.022249 0.015582 0.008383 0.006695 0.151416 -0.047894 -0.007826 0.055720 10.559877 9.413937 -3.315226 -1.585581 6.940998 2.562616 15.324695 -0.000056 43 C -1.878473 5.216216 5.066675 -0.215882 34.284336 0.48650042E+03 0.11786279E+05 9.131960 7.354724 0.004984 1.954375 0.999548 31.215094 91.667076 0.606362 0.416947 -1.061831 0.009223 -0.002853 0.038345 0.039542 -0.025084 -0.005318 0.009321 0.010847 -0.050201 -0.021870 -0.014066 0.035936 10.072025 7.841361 -2.039249 0.096717 6.816796 2.002978 15.557917 -0.000039 44 C -1.822615 5.621098 6.388270 -0.093669 32.222374 0.43273118E+03 0.10204020E+05 8.877356 7.019945 -0.048763 1.954434 0.999605 29.646904 86.525788 0.608237 0.427052 -1.053124 -0.013709 -0.006174 -0.024340 0.028610 -0.008692 0.013062 -0.005387 0.009687 -0.046273 -0.020733 -0.002071 0.022804 9.832520 7.821280 -2.229669 -0.335662 7.233780 2.848186 14.442499 -0.000073 45 C -2.853995 6.371262 6.929687 -0.040050 37.807776 0.45745854E+03 0.10847760E+05 9.806618 7.142343 -0.040155 1.986145 0.999339 27.946122 79.607163 0.617670 0.418178 -1.067475 -0.008558 -0.007719 -0.047495 0.048873 -0.016061 0.006997 0.001654 0.015997 -0.010901 -0.018017 -0.002828 0.020844 11.728308 8.792138 -2.463668 1.136455 8.047143 3.652465 18.345643 -0.000548 46 C -2.760669 6.893199 8.325264 0.578381 23.810678 0.26846201E+03 0.56719022E+04 7.694275 5.842101 -0.050023 2.029914 0.999724 23.116923 65.875229 0.608098 0.476745 -1.014849 0.008171 0.022575 0.046831 0.052626 0.044584 -0.027403 -0.061934 -0.023187 -0.219132 -0.099682 -0.007239 0.106921 8.998822 6.826817 -1.507594 1.237202 6.889306 2.433090 13.280343 -0.000042 47 C 5.650673 6.702199 6.146146 -0.197107 36.733710 0.48160953E+03 0.11686011E+05 9.691924 7.402736 -0.126141 1.919824 0.999069 31.270501 93.136454 0.591581 0.426698 -1.051406 0.018918 0.015177 0.022951 0.033391 -0.001332 -0.014814 -0.015572 -0.015104 -0.096505 -0.040608 0.012553 0.028055 11.041695 8.977387 -2.460103 2.190332 7.511595 2.176585 16.636102 -0.000077 48 C 5.567175 6.285564 4.827914 0.225444 32.261300 0.35785022E+03 0.80125562E+04 8.945951 6.423327 -0.060923 2.004896 0.999390 25.167535 70.584432 0.632683 0.432365 -1.054366 -0.122567 0.038351 -0.040588 0.134688 -0.002566 0.060256 -0.010924 -0.011970 -0.024021 -0.065828 0.008613 0.057215 10.571541 10.338429 -3.229805 1.464630 6.939961 1.989793 14.436234 -0.000042 49 N -0.013076 0.885202 7.177416 -0.749400 37.599614 0.57064213E+03 0.14204279E+05 9.274583 7.603194 -0.194649 1.906235 0.997785 33.314121 95.104719 0.647726 0.379891 -1.100827 -0.156438 0.039629 -0.032513 0.164622 0.045543 0.214566 -0.031884 -0.195163 -0.078708 -0.279710 0.117728 0.161982 10.150213 11.499125 -2.200912 4.994725 8.721942 -1.514143 10.229573 -0.000119 50 N 4.441169 6.541223 4.032042 -0.749392 37.598871 0.57062660E+03 0.14203767E+05 9.274431 7.603070 -0.194592 1.906256 0.997785 33.313709 95.102505 0.647735 0.379889 -1.100830 0.156445 -0.039629 0.032507 0.164627 0.045548 0.214561 -0.031885 -0.195166 -0.078685 -0.279705 0.117726 0.161979 10.150069 11.498950 -2.200836 4.994729 8.721672 -1.514153 10.229584 -0.000119 51 O 2.232450 6.850359 1.231919 -0.565611 35.940546 0.50621875E+03 0.11931961E+05 8.570775 6.884335 0.746706 2.301751 0.997366 26.950493 69.092160 0.740143 0.351089 -1.150681 -0.012007 -0.032156 0.056618 0.066210 -0.026433 0.020499 0.037563 0.136127 0.107065 -0.102906 0.038203 0.064702 10.002255 17.254576 1.364156 1.120300 7.136914 -0.205713 5.615274 -0.004605 52 O 8.090678 -0.248331 2.440299 -0.601860 35.680476 0.58479754E+03 0.14342951E+05 8.598727 7.505096 0.366413 2.158222 0.996166 28.343191 75.014040 0.691409 0.361192 -1.138367 0.006472 0.008218 0.057044 0.057995 -0.016296 -0.051902 -0.010323 -0.065901 -0.160919 -0.089029 0.025410 0.063619 9.371062 8.054590 -3.192944 -1.574461 10.180963 1.917232 9.877632 -0.004775 53 O 4.930525 7.177517 0.189440 -0.628158 44.901801 0.62314178E+03 0.15542783E+05 10.080925 7.766956 0.225563 2.109565 0.995525 28.764464 77.011490 0.676423 0.363033 -1.135838 0.070397 -0.060555 0.072069 0.117544 -0.012186 -0.021827 -0.039334 0.067241 0.116675 -0.071893 0.012272 0.059620 11.914207 17.532013 -4.778831 -4.505061 10.033560 2.145586 8.177047 -0.004663 54 O 8.467845 1.455216 0.180472 -0.658204 45.170939 0.72079045E+03 0.18670456E+05 10.118338 8.414965 0.028672 2.025926 0.996074 30.024813 82.287986 0.641850 0.368406 -1.130116 0.047461 0.074644 0.023060 0.091411 0.038703 0.015744 -0.042836 0.026766 0.161841 -0.082307 0.011800 0.070507 11.306098 11.832666 5.343834 -0.559032 14.794145 -0.263860 7.291483 -0.004261 55 O 0.550498 8.238615 0.870975 -0.706392 45.116285 0.70587596E+03 0.18162329E+05 10.058706 8.249000 0.212156 2.069180 0.997082 30.592922 83.168582 0.658502 0.361498 -1.137132 0.031974 -0.057688 0.050948 0.083343 -0.031858 0.008699 0.005358 -0.109418 0.212061 -0.099217 0.027772 0.071445 11.395984 10.241026 -1.083722 1.901905 16.304836 -3.328831 7.642089 -0.003162 56 O -2.036458 2.264058 8.234468 -0.212880 28.971048 0.34289486E+03 0.73643898E+04 7.597452 5.708370 0.363478 2.242636 0.999004 22.702230 56.354241 0.800269 0.356365 -1.141403 -0.125678 -0.030455 -0.065348 0.144889 -0.018021 -0.080258 0.055802 0.071747 0.298823 -0.101487 -0.053580 0.155068 9.279646 7.919221 -1.394823 -4.279771 5.372129 2.645693 14.547587 -0.000118 57 O 6.196541 0.845007 2.153337 -0.629783 36.464548 0.60019384E+03 0.14833506E+05 8.731077 7.598392 0.375489 2.144036 0.997161 29.098990 77.599235 0.687022 0.360731 -1.137426 0.002690 0.016589 0.062000 0.064238 0.033924 0.040385 -0.056800 -0.000646 -0.051341 -0.090535 0.036301 0.054235 9.581272 9.701508 -0.046743 4.116345 7.206122 -0.129773 11.836185 -0.005062 58 O 2.195643 0.576066 9.977539 -0.565691 35.934085 0.50612389E+03 0.11929023E+05 8.569157 6.883250 0.746325 2.301574 0.997369 26.950529 69.087515 0.740281 0.351044 -1.150732 0.012041 0.032197 -0.056672 0.066282 -0.026478 0.020522 0.037623 0.136006 0.106992 -0.102898 0.038214 0.064684 10.000080 17.250289 1.363523 1.120271 7.135628 -0.205611 5.614322 -0.004529 59 O -3.662585 7.674756 8.769159 -0.601937 35.684236 0.58487561E+03 0.14345399E+05 8.599474 7.505744 0.366577 2.158282 0.996160 28.344189 75.019012 0.691356 0.361206 -1.138351 -0.006464 -0.008211 -0.057069 0.058018 -0.016302 -0.051922 -0.010314 -0.065936 -0.160848 -0.089038 0.025412 0.063626 9.371814 8.055443 -3.193314 -1.574515 10.181731 1.917224 9.878268 -0.004756 60 O -0.502432 0.248908 11.020018 -0.628154 44.868743 0.62263696E+03 0.15526451E+05 10.074395 7.762545 0.228361 2.110506 0.995539 28.757560 76.974122 0.676806 0.362915 -1.135974 -0.070465 0.060589 -0.072025 0.117575 -0.012086 -0.021704 -0.039356 0.067065 0.117085 -0.071820 0.012157 0.059663 11.905769 17.519515 -4.774005 -4.501557 10.025850 2.143489 8.171942 -0.004741 61 O -4.039752 5.971209 11.028986 -0.658132 45.149930 0.72037629E+03 0.18656722E+05 10.114615 8.411992 0.030971 2.026786 0.996067 30.017668 82.257086 0.642038 0.368358 -1.130173 -0.047540 -0.074608 -0.022993 0.091406 0.038621 0.015727 -0.042662 0.026324 0.162174 -0.082108 0.011598 0.070509 11.301749 11.829099 5.341849 -0.558908 14.787244 -0.263910 7.288902 -0.004324 62 O 3.877595 -0.812190 10.338483 -0.706302 45.121380 0.70595900E+03 0.18165247E+05 10.060241 8.250147 0.211798 2.069153 0.997062 30.592211 83.172147 0.658369 0.361556 -1.137071 -0.031950 0.057684 -0.050877 0.083287 -0.031851 0.008710 0.005313 -0.109008 0.212031 -0.099032 0.027604 0.071428 11.397863 10.242749 -1.083775 1.902331 16.307742 -3.329301 7.643097 -0.003148 63 O 6.464551 5.162367 2.974990 -0.212881 28.970068 0.34288362E+03 0.73640793E+04 7.597228 5.708242 0.363498 2.242645 0.999004 22.702088 56.353399 0.800286 0.356360 -1.141408 0.125677 0.030462 0.065344 0.144888 -0.018026 -0.080253 0.055799 0.071751 0.298832 -0.101487 -0.053578 0.155065 9.279313 7.918877 -1.394677 -4.279429 5.371908 2.645504 14.547154 -0.000118 64 O -1.768448 6.581418 9.056121 -0.629864 36.477620 0.60045938E+03 0.14841897E+05 8.733714 7.600565 0.375345 2.143981 0.997155 29.102267 77.615953 0.686848 0.360777 -1.137375 -0.002692 -0.016571 -0.062054 0.064285 0.033976 0.040426 -0.056803 -0.000842 -0.051367 -0.090584 0.036283 0.054301 9.584287 9.704481 -0.046637 4.117855 7.208178 -0.129612 11.840201 -0.005034 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999897 The total net atomic charge of the unit cell is 0.000003 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= 28677 The rms potential error without charges in kcal/mol is= 9.88311 The rms potential error with partial charges in kcal/mol is= 1.31460 The RRMSE value at monopole order= 0.13301 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32422 The RRMSE value at monopole order with cloud penetration is= 0.13399 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63178 The RRMSE value at dipole order= 0.06393 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62083 The RRMSE value at dipole order with cloud penetration= 0.06282 ****************************************************** 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.