72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.232000 0.000000 0.000000 }, { 0.000000 10.311000 0.000000 }, { 0.000000 0.000000 11.058000 }] Cu 2.890558 5.844687 5.851120 0.788828 Cu 0.725442 4.466313 0.322120 0.788833 Cu 4.341442 0.689187 10.735880 0.788844 Cu 6.506558 9.621813 5.206880 0.788830 H 1.199066 2.282855 8.557786 0.099204 H 2.244813 3.786199 9.577334 0.333361 H 1.315501 4.758527 9.016693 0.327498 H 0.146810 3.917149 7.207604 0.114946 H 6.482042 2.650958 7.418812 0.118231 H 6.105978 5.062701 8.854141 0.137984 H 5.181005 3.802697 8.989048 0.146521 H 2.416934 8.028145 3.028786 0.099203 H 1.371187 6.524801 4.048334 0.333360 H 2.300499 5.552474 3.487693 0.327498 H 3.469190 6.393851 1.678604 0.114946 H 4.365958 7.660042 1.889812 0.118231 H 4.742022 5.248299 3.325141 0.137983 H 5.666995 6.508303 3.460048 0.146520 H 6.032934 7.438355 8.029214 0.099203 H 4.987187 8.941699 7.009666 0.333361 H 5.916499 9.914026 7.570307 0.327498 H 7.085190 9.072649 9.379396 0.114946 H 0.749958 7.806458 9.168188 0.118232 H 1.126022 10.218201 7.732859 0.137984 H 2.050995 8.958197 7.597952 0.146521 H 4.815066 2.872645 2.500214 0.099203 H 5.860813 1.369301 1.480666 0.333362 H 4.931501 0.396974 2.041307 0.327499 H 3.762810 1.238351 3.850396 0.114946 H 2.866042 2.504542 3.639188 0.118231 H 2.489978 0.092799 2.203859 0.137984 H 1.565005 1.352803 2.068952 0.146521 C 7.017933 2.216865 10.080473 0.591713 C 0.582176 2.931417 8.955874 0.048958 C 6.866061 3.421190 7.865555 -0.207244 C 5.730637 4.309998 8.370906 -0.333786 C 4.863520 4.825548 7.241884 0.637128 C 3.830067 8.094135 4.551473 0.591713 C 3.033824 7.379583 3.426874 0.048958 C 3.981939 6.889810 2.336555 -0.207245 C 5.117363 6.001002 2.841906 -0.333786 C 5.984480 5.485452 1.712884 0.637129 C 0.214067 7.372365 6.506527 0.591712 C 6.649824 8.086917 7.631126 0.048959 C 0.365939 8.576690 8.721445 -0.207245 C 1.501363 9.465498 8.216094 -0.333786 C 2.368480 9.981048 9.345116 0.637135 C 3.401933 2.938635 0.977527 0.591713 C 4.198176 2.224083 2.102126 0.048960 C 3.250061 1.734310 3.192445 -0.207244 C 2.114637 0.845502 2.687094 -0.333786 C 1.247520 0.329952 3.816116 0.637131 N 1.379142 4.029539 9.539737 -0.647017 N 2.236858 6.281461 4.010737 -0.647013 N 5.852858 9.185039 7.047263 -0.647017 N 4.995142 1.125961 1.518263 -0.647026 O 6.324384 1.247631 9.740992 -0.542457 O 7.098931 2.700451 0.186880 -0.521963 O 5.169434 4.633763 6.038774 -0.556126 O 3.790291 5.449364 7.561460 -0.535784 O 4.523616 9.063369 4.211992 -0.542453 O 3.749069 7.610549 5.715880 -0.521962 O 5.678566 5.677237 0.509774 -0.556128 O 7.057709 4.861636 2.032460 -0.535786 O 0.907616 6.403131 6.846008 -0.542451 O 0.133069 7.855951 5.342120 -0.521961 O 2.062566 9.789263 10.548226 -0.556136 O 3.441709 0.293863 9.025540 -0.535790 O 2.708384 3.907869 1.317008 -0.542453 O 3.482931 2.455049 10.871120 -0.521961 O 1.553434 0.521737 5.019226 -0.556131 O 0.174291 10.017136 3.496540 -0.535784 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 2.890558 5.844687 5.851120 0.788828 48.594460 0.97700112E+03 0.26333092E+05 11.623087 10.892597 1.060478 2.234767 0.999302 41.912644 104.075863 0.499000 0.455406 -1.111387 0.003456 0.025497 0.084786 0.088605 0.036928 0.018831 -0.031910 -0.015810 0.121152 -0.069152 0.013703 0.055449 12.168063 12.339877 -1.241722 1.781829 10.636733 -3.255730 13.527580 0.711414 2 Cu 0.725442 4.466313 0.322120 0.788833 48.594604 0.97700423E+03 0.26333187E+05 11.623075 10.892584 1.060517 2.234777 0.999302 41.912844 104.076255 0.499002 0.455404 -1.111389 -0.003457 -0.025505 0.084792 0.088613 0.036925 -0.018837 0.031918 -0.015797 0.121180 -0.069158 0.013697 0.055461 12.168053 12.339875 -1.241727 -1.781835 10.636724 3.255729 13.527561 0.711447 3 Cu 4.341442 0.689187 10.735880 0.788844 48.594879 0.97700931E+03 0.26333333E+05 11.623030 10.892532 1.060651 2.234812 0.999302 41.913330 104.077154 0.499009 0.455397 -1.111395 -0.003453 0.025508 -0.084809 0.088629 -0.036944 0.018860 0.031946 -0.015799 0.121219 -0.069201 0.013708 0.055493 12.168014 12.339830 1.241733 1.781849 10.636669 3.255728 13.527542 0.711505 4 Cu 6.506558 9.621813 5.206880 0.788830 48.594765 0.97700801E+03 0.26333314E+05 11.623095 10.892599 1.060540 2.234782 0.999302 41.912950 104.076560 0.499002 0.455403 -1.111390 0.003453 -0.025498 -0.084795 0.088613 -0.036939 -0.018843 -0.031924 -0.015813 0.121172 -0.069175 0.013710 0.055465 12.168076 12.339889 1.241729 -1.781839 10.636728 -3.255741 13.527612 0.711423 5 H 1.199066 2.282855 8.557786 0.099204 1.009010 0.77329089E+01 0.75243219E+02 1.664937 1.625552 -0.693607 2.542348 0.999073 3.487331 9.706575 0.491237 1.281416 -0.708985 0.032414 -0.026102 -0.024649 0.048369 -0.000345 -0.002874 0.007373 0.001491 -0.009255 -0.009150 0.001811 0.007339 1.683287 1.712091 -0.364991 -0.126942 1.876787 0.188213 1.460983 0.000346 6 H 2.244813 3.786199 9.577334 0.333361 0.513656 0.32665433E+01 0.26566781E+02 1.229427 1.193300 -1.157482 2.459661 0.999551 2.674465 7.658127 0.460695 1.634715 -0.643442 0.024420 -0.006844 -0.005527 0.025956 0.006594 -0.002621 0.004403 0.002247 -0.030974 -0.012650 0.000765 0.011886 1.249052 1.560902 -0.106305 0.133592 1.092729 -0.072449 1.093526 0.000485 7 H 1.315501 4.758527 9.016693 0.327498 0.541981 0.35173969E+01 0.29163567E+02 1.276824 1.241320 -1.281486 2.401194 0.998492 2.744485 7.954756 0.449686 1.642772 -0.642155 -0.001311 0.018921 -0.019263 0.027033 0.005404 0.007571 -0.005424 -0.003279 -0.032694 -0.016288 0.005190 0.011097 1.294881 1.171504 -0.026572 0.066461 1.480131 -0.262851 1.233009 0.001713 8 H 0.146810 3.917149 7.207604 0.114946 1.145070 0.91109129E+01 0.93126014E+02 1.862316 1.804561 -1.175481 2.313566 0.993973 3.816290 11.184077 0.447079 1.340333 -0.695307 0.010864 0.018483 -0.019592 0.029043 -0.003352 -0.004128 -0.002407 0.007885 0.002552 -0.007410 0.000708 0.006701 1.884691 1.797309 0.247555 -0.272658 1.899865 -0.400514 1.956899 0.000543 9 H 6.482042 2.650958 7.418812 0.118231 1.048186 0.82141552E+01 0.81423433E+02 1.730322 1.694028 -0.916236 2.440143 0.997193 3.574924 10.157652 0.471639 1.310115 -0.702627 -0.019352 -0.019269 -0.011827 0.029761 0.003074 0.004300 0.006254 0.006849 -0.027942 -0.012571 0.001254 0.011317 1.737274 1.546256 0.199142 0.154369 2.066768 0.266625 1.598799 0.000615 10 H 6.105978 5.062701 8.854141 0.137984 0.950846 0.74196070E+01 0.72587534E+02 1.690479 1.663254 -1.193484 2.315682 0.993468 3.740229 10.990449 0.447773 1.398194 -0.682842 0.011120 0.016698 0.010495 0.022641 -0.000646 -0.002215 0.007223 -0.004706 -0.036052 -0.014520 0.003624 0.010896 1.697586 1.571286 0.217408 0.157349 1.911888 0.183221 1.609585 -0.000154 11 H 5.181005 3.802697 8.989048 0.146521 0.907687 0.67799977E+01 0.64795345E+02 1.638830 1.590565 -1.047468 2.392792 0.995888 3.570141 10.339060 0.458023 1.399279 -0.683306 -0.013318 -0.016677 0.014283 0.025680 0.001939 -0.004387 -0.000227 0.002044 -0.011078 -0.005958 0.000204 0.005754 1.664459 1.672667 0.209590 -0.277281 1.604491 -0.345267 1.716218 0.000213 12 H 2.416934 8.028145 3.028786 0.099203 1.009012 0.77329354E+01 0.75243561E+02 1.664942 1.625557 -0.693611 2.542346 0.999073 3.487338 9.706608 0.491236 1.281419 -0.708984 -0.032414 0.026102 -0.024649 0.048369 -0.000345 0.002874 -0.007373 0.001491 -0.009255 -0.009150 0.001811 0.007339 1.683292 1.712096 -0.364993 0.126942 1.876792 -0.188213 1.460987 0.000345 13 H 1.371187 6.524801 4.048334 0.333360 0.513658 0.32665584E+01 0.26566929E+02 1.229430 1.193302 -1.157482 2.459660 0.999551 2.674468 7.658135 0.460695 1.634713 -0.643442 -0.024420 0.006844 -0.005527 0.025956 0.006594 0.002621 -0.004403 0.002247 -0.030973 -0.012651 0.000765 0.011886 1.249055 1.560907 -0.106305 -0.133592 1.092730 0.072449 1.093528 0.000485 14 H 2.300499 5.552474 3.487693 0.327498 0.541978 0.35173694E+01 0.29163275E+02 1.276819 1.241315 -1.281476 2.401199 0.998492 2.744471 7.954701 0.449687 1.642771 -0.642155 0.001311 -0.018921 -0.019263 0.027033 0.005404 -0.007571 0.005423 -0.003279 -0.032694 -0.016287 0.005190 0.011097 1.294876 1.171498 -0.026572 -0.066461 1.480125 0.262850 1.233004 0.001713 15 H 3.469190 6.393851 1.678604 0.114946 1.145078 0.91109989E+01 0.93127170E+02 1.862329 1.804573 -1.175495 2.313559 0.993973 3.816315 11.184190 0.447076 1.340338 -0.695306 -0.010864 -0.018483 -0.019591 0.029042 -0.003352 0.004128 0.002407 0.007885 0.002552 -0.007410 0.000709 0.006701 1.884705 1.797322 0.247558 0.272661 1.899880 0.400519 1.956912 0.000543 16 H 4.365958 7.660042 1.889812 0.118231 1.048201 0.82143136E+01 0.81425467E+02 1.730344 1.694048 -0.916264 2.440129 0.997193 3.574964 10.157824 0.471635 1.310121 -0.702626 0.019352 0.019269 -0.011827 0.029760 0.003074 -0.004299 -0.006253 0.006850 -0.027943 -0.012571 0.001254 0.011317 1.737296 1.546274 0.199146 -0.154372 2.066797 -0.266630 1.598818 0.000614 17 H 4.742022 5.248299 3.325141 0.137983 0.950845 0.74195958E+01 0.72587391E+02 1.690477 1.663252 -1.193482 2.315683 0.993468 3.740225 10.990432 0.447773 1.398193 -0.682843 -0.011120 -0.016698 0.010495 0.022641 -0.000646 0.002215 -0.007223 -0.004706 -0.036052 -0.014520 0.003624 0.010896 1.697585 1.571285 0.217407 -0.157348 1.911886 -0.183221 1.609584 -0.000154 18 H 5.666995 6.508303 3.460048 0.146520 0.907690 0.67800276E+01 0.64795703E+02 1.638834 1.590568 -1.047471 2.392790 0.995888 3.570149 10.339089 0.458023 1.399279 -0.683306 0.013318 0.016677 0.014282 0.025680 0.001939 0.004387 0.000227 0.002044 -0.011078 -0.005958 0.000204 0.005754 1.664462 1.672671 0.209590 0.277282 1.604494 0.345269 1.716222 0.000213 19 H 6.032934 7.438355 8.029214 0.099203 1.009014 0.77329520E+01 0.75243765E+02 1.664943 1.625558 -0.693612 2.542345 0.999073 3.487343 9.706626 0.491236 1.281419 -0.708984 -0.032414 -0.026102 0.024649 0.048369 0.000345 -0.002874 -0.007373 0.001491 -0.009255 -0.009150 0.001811 0.007339 1.683293 1.712097 0.364993 -0.126942 1.876794 -0.188213 1.460989 0.000345 20 H 4.987187 8.941699 7.009666 0.333361 0.513660 0.32665769E+01 0.26567130E+02 1.229434 1.193306 -1.157487 2.459657 0.999551 2.674482 7.658194 0.460693 1.634716 -0.643442 -0.024419 -0.006844 0.005527 0.025956 -0.006594 -0.002621 -0.004403 0.002246 -0.030973 -0.012651 0.000765 0.011886 1.249060 1.560913 0.106305 0.133593 1.092734 0.072450 1.093532 0.000485 21 H 5.916499 9.914026 7.570307 0.327498 0.541978 0.35173730E+01 0.29163329E+02 1.276822 1.241317 -1.281485 2.401195 0.998492 2.744480 7.954744 0.449686 1.642777 -0.642155 0.001311 0.018921 0.019263 0.027033 -0.005404 0.007571 0.005424 -0.003280 -0.032695 -0.016288 0.005190 0.011098 1.294878 1.171502 0.026572 0.066461 1.480127 0.262850 1.233006 0.001713 22 H 7.085190 9.072649 9.379396 0.114946 1.145091 0.91111324E+01 0.93128931E+02 1.862346 1.804589 -1.175519 2.313547 0.993973 3.816347 11.184329 0.447073 1.340341 -0.695305 -0.010864 0.018483 0.019591 0.029042 0.003352 -0.004127 0.002407 0.007883 0.002550 -0.007409 0.000709 0.006700 1.884722 1.797338 -0.247561 -0.272665 1.899896 0.400525 1.956932 0.000543 23 H 0.749958 7.806458 9.168188 0.118232 1.048191 0.82142078E+01 0.81424118E+02 1.730330 1.694035 -0.916247 2.440137 0.997193 3.574940 10.157722 0.471637 1.310118 -0.702627 0.019352 -0.019269 0.011827 0.029761 -0.003074 0.004300 -0.006255 0.006849 -0.027942 -0.012571 0.001254 0.011318 1.737282 1.546263 -0.199144 0.154370 2.066779 -0.266627 1.598805 0.000615 24 H 1.126022 10.218201 7.732859 0.137984 0.950845 0.74195973E+01 0.72587424E+02 1.690478 1.663253 -1.193488 2.315680 0.993468 3.740229 10.990452 0.447772 1.398195 -0.682842 -0.011120 0.016698 -0.010495 0.022641 0.000646 -0.002216 -0.007223 -0.004706 -0.036052 -0.014520 0.003624 0.010896 1.697586 1.571286 -0.217407 0.157349 1.911886 -0.183221 1.609585 -0.000154 25 H 2.050995 8.958197 7.597952 0.146521 0.907692 0.67800449E+01 0.64795920E+02 1.638837 1.590571 -1.047478 2.392786 0.995888 3.570156 10.339119 0.458022 1.399280 -0.683306 0.013318 -0.016677 -0.014282 0.025680 -0.001939 -0.004387 0.000227 0.002044 -0.011077 -0.005958 0.000204 0.005754 1.664465 1.672674 -0.209590 -0.277283 1.604497 0.345270 1.716225 0.000213 26 H 4.815066 2.872645 2.500214 0.099203 1.009012 0.77329282E+01 0.75243461E+02 1.664940 1.625555 -0.693609 2.542347 0.999073 3.487337 9.706598 0.491237 1.281417 -0.708985 0.032414 0.026102 0.024648 0.048369 0.000345 0.002874 0.007372 0.001491 -0.009255 -0.009150 0.001811 0.007339 1.683290 1.712093 0.364992 0.126942 1.876790 0.188213 1.460986 0.000345 27 H 5.860813 1.369301 1.480666 0.333362 0.513658 0.32665645E+01 0.26567018E+02 1.229434 1.193306 -1.157489 2.459657 0.999551 2.674484 7.658211 0.460692 1.634722 -0.643441 0.024420 0.006844 0.005527 0.025956 -0.006595 0.002621 0.004403 0.002246 -0.030973 -0.012650 0.000764 0.011886 1.249059 1.560909 0.106305 -0.133593 1.092735 -0.072450 1.093533 0.000484 28 H 4.931501 0.396974 2.041307 0.327499 0.541983 0.35174160E+01 0.29163798E+02 1.276832 1.241327 -1.281509 2.401183 0.998492 2.744507 7.954859 0.449682 1.642783 -0.642153 -0.001310 -0.018921 0.019264 0.027033 -0.005404 -0.007571 -0.005424 -0.003279 -0.032696 -0.016289 0.005191 0.011098 1.294889 1.171512 0.026572 -0.066462 1.480139 -0.262852 1.233016 0.001712 29 H 3.762810 1.238351 3.850396 0.114946 1.145074 0.91109560E+01 0.93126598E+02 1.862323 1.804568 -1.175492 2.313561 0.993973 3.816303 11.184137 0.447077 1.340336 -0.695306 0.010864 -0.018483 0.019591 0.029042 0.003352 0.004128 -0.002407 0.007885 0.002551 -0.007409 0.000709 0.006701 1.884698 1.797316 -0.247556 0.272659 1.899872 -0.400516 1.956907 0.000543 30 H 2.866042 2.504542 3.639188 0.118231 1.048186 0.82141487E+01 0.81423344E+02 1.730321 1.694027 -0.916233 2.440144 0.997193 3.574922 10.157642 0.471640 1.310115 -0.702628 -0.019352 0.019269 0.011827 0.029761 -0.003074 -0.004300 0.006255 0.006849 -0.027942 -0.012571 0.001254 0.011318 1.737273 1.546255 -0.199142 -0.154369 2.066767 0.266625 1.598798 0.000615 31 H 2.489978 0.092799 2.203859 0.137984 0.950849 0.74196388E+01 0.72587947E+02 1.690484 1.663259 -1.193496 2.315676 0.993468 3.740243 10.990510 0.447771 1.398196 -0.682842 0.011120 -0.016698 -0.010494 0.022641 0.000646 0.002216 0.007223 -0.004707 -0.036053 -0.014521 0.003624 0.010896 1.697591 1.571291 -0.217409 -0.157349 1.911893 0.183221 1.609590 -0.000155 32 H 1.565005 1.352803 2.068952 0.146521 0.907690 0.67800211E+01 0.64795631E+02 1.638833 1.590568 -1.047474 2.392789 0.995888 3.570149 10.339091 0.458023 1.399280 -0.683306 -0.013318 0.016677 -0.014283 0.025680 -0.001939 0.004387 -0.000227 0.002044 -0.011077 -0.005958 0.000204 0.005754 1.664462 1.672671 -0.209590 0.277282 1.604494 -0.345268 1.716221 0.000213 33 C 7.017933 2.216865 10.080473 0.591713 19.992291 0.25469689E+03 0.53180191E+04 6.887025 5.771814 -0.084185 2.040845 0.999263 22.409260 63.768151 0.598064 0.490492 -1.006282 -0.037470 -0.038785 0.057359 0.078729 -0.077364 0.030290 -0.021269 0.030018 -0.107838 -0.061322 -0.045030 0.106352 7.376181 6.048517 2.511263 -0.331517 7.785420 0.575704 8.294605 0.000040 34 C 0.582176 2.931417 8.955874 0.048958 24.153881 0.38116787E+03 0.86786751E+04 7.397122 6.573976 -0.052739 2.026363 0.998604 25.933434 73.572066 0.632700 0.425178 -1.057785 0.048199 0.125959 -0.010999 0.135314 0.028774 0.044443 0.044235 -0.007052 -0.096309 -0.067264 -0.012757 0.080021 7.888906 8.044824 0.240543 0.953488 7.684478 -0.998713 7.937416 0.004440 35 C 6.866061 3.421190 7.865555 -0.207244 26.614616 0.44156897E+03 0.10528014E+05 7.969869 7.111496 -0.330676 1.880541 0.998281 30.474887 91.200582 0.598141 0.429492 -1.045349 -0.041239 0.044239 0.074656 0.096079 -0.034042 0.016184 0.008646 0.057345 -0.068681 -0.043919 -0.013594 0.057513 8.470187 8.903925 -1.784940 1.457545 8.312500 -1.392341 8.194137 0.003634 36 C 5.730637 4.309998 8.370906 -0.333786 29.941555 0.47941730E+03 0.11592509E+05 8.443209 7.270715 -0.244340 1.910917 0.995867 30.839564 90.998276 0.612591 0.413496 -1.062172 0.056600 -0.054564 -0.042070 0.089167 -0.023550 -0.027637 0.026356 0.022808 -0.087091 -0.046718 -0.010379 0.057097 9.247010 10.032054 -2.358134 1.936326 8.590106 -2.065779 9.118869 0.001903 37 C 4.863520 4.825548 7.241884 0.637128 21.113990 0.25270692E+03 0.52364073E+04 7.086410 5.662710 -0.085736 2.034268 0.999726 21.829843 60.749379 0.621194 0.475842 -1.019696 -0.013964 0.011726 -0.005216 0.018965 0.048075 -0.020077 -0.005285 -0.088684 -0.192657 -0.072032 -0.026514 0.098546 7.873433 8.727630 -2.836614 1.716240 5.830792 -1.469464 9.061877 -0.003085 38 C 3.830067 8.094135 4.551473 0.591713 19.992297 0.25469699E+03 0.53180211E+04 6.887028 5.771816 -0.084185 2.040845 0.999263 22.409240 63.768074 0.598064 0.490493 -1.006282 0.037470 0.038784 0.057358 0.078728 -0.077364 -0.030290 0.021269 0.030017 -0.107838 -0.061322 -0.045030 0.106352 7.376183 6.048515 2.511261 0.331516 7.785418 -0.575706 8.294616 0.000039 39 C 3.033824 7.379583 3.426874 0.048958 24.153879 0.38116790E+03 0.86786777E+04 7.397129 6.573982 -0.052744 2.026362 0.998604 25.933437 73.572130 0.632699 0.425179 -1.057784 -0.048199 -0.125959 -0.010999 0.135314 0.028775 -0.044443 -0.044235 -0.007053 -0.096308 -0.067263 -0.012758 0.080021 7.888914 8.044831 0.240538 -0.953494 7.684479 0.998713 7.937434 0.004440 40 C 3.981939 6.889810 2.336555 -0.207245 26.614624 0.44156898E+03 0.10528018E+05 7.969871 7.111494 -0.330681 1.880539 0.998281 30.474939 91.200838 0.598141 0.429491 -1.045349 0.041239 -0.044239 0.074656 0.096079 -0.034043 -0.016184 -0.008645 0.057345 -0.068682 -0.043919 -0.013595 0.057514 8.470192 8.903927 -1.784935 -1.457545 8.312510 1.392339 8.194139 0.003634 41 C 5.117363 6.001002 2.841906 -0.333786 29.941546 0.47941694E+03 0.11592498E+05 8.443207 7.270711 -0.244340 1.910917 0.995867 30.839559 90.998260 0.612591 0.413496 -1.062172 -0.056600 0.054564 -0.042070 0.089167 -0.023549 0.027636 -0.026356 0.022807 -0.087090 -0.046717 -0.010379 0.057096 9.247009 10.032053 -2.358139 -1.936323 8.590106 2.065778 9.118868 0.001905 42 C 5.984480 5.485452 1.712884 0.637129 21.113996 0.25270701E+03 0.52364115E+04 7.086419 5.662716 -0.085738 2.034267 0.999726 21.829869 60.749537 0.621192 0.475843 -1.019695 0.013963 -0.011726 -0.005217 0.018965 0.048076 0.020076 0.005285 -0.088686 -0.192661 -0.072033 -0.026515 0.098548 7.873444 8.727646 -2.836621 -1.716244 5.830803 1.469468 9.061883 -0.003083 43 C 0.214067 7.372365 6.506527 0.591712 19.992320 0.25469729E+03 0.53180295E+04 6.887037 5.771822 -0.084195 2.040841 0.999263 22.409257 63.768161 0.598063 0.490493 -1.006282 0.037469 -0.038785 -0.057359 0.078729 0.077364 0.030290 0.021269 0.030018 -0.107839 -0.061322 -0.045030 0.106352 7.376194 6.048524 -2.511267 -0.331517 7.785433 -0.575704 8.294625 0.000039 44 C 6.649824 8.086917 7.631126 0.048959 24.153917 0.38116855E+03 0.86787004E+04 7.397149 6.573997 -0.052760 2.026356 0.998604 25.933496 73.572448 0.632696 0.425180 -1.057783 -0.048199 0.125960 0.010998 0.135314 -0.028774 0.044443 -0.044234 -0.007052 -0.096308 -0.067263 -0.012757 0.080020 7.888938 8.044853 -0.240537 0.953501 7.684501 0.998720 7.937460 0.004441 45 C 0.365939 8.576690 8.721445 -0.207245 26.614687 0.44157003E+03 0.10528050E+05 7.969886 7.111503 -0.330687 1.880537 0.998281 30.474993 91.201068 0.598141 0.429491 -1.045349 0.041239 0.044238 -0.074656 0.096079 0.034042 0.016185 -0.008647 0.057343 -0.068686 -0.043920 -0.013593 0.057513 8.470211 8.903955 1.784944 1.457552 8.312516 1.392354 8.194161 0.003633 46 C 1.501363 9.465498 8.216094 -0.333786 29.941643 0.47941832E+03 0.11592542E+05 8.443228 7.270722 -0.244346 1.910914 0.995867 30.839625 90.998541 0.612591 0.413496 -1.062172 -0.056601 -0.054564 0.042070 0.089167 0.023547 -0.027636 -0.026355 0.022805 -0.087093 -0.046718 -0.010376 0.057094 9.247038 10.032100 2.358154 1.936343 8.590114 2.065791 9.118901 0.001906 47 C 2.368480 9.981048 9.345116 0.637135 21.114080 0.25270796E+03 0.52364388E+04 7.086443 5.662730 -0.085739 2.034265 0.999726 21.829973 60.749977 0.621191 0.475843 -1.019694 0.013964 0.011726 0.005218 0.018966 -0.048079 -0.020076 0.005286 -0.088688 -0.192668 -0.072035 -0.026518 0.098552 7.873475 8.727688 2.836634 1.716257 5.830818 1.469476 9.061918 -0.003084 48 C 3.401933 2.938635 0.977527 0.591713 19.992337 0.25469756E+03 0.53180375E+04 6.887042 5.771826 -0.084203 2.040838 0.999263 22.409295 63.768320 0.598062 0.490493 -1.006282 -0.037470 0.038786 -0.057359 0.078730 0.077364 -0.030290 -0.021269 0.030020 -0.107839 -0.061321 -0.045031 0.106352 7.376199 6.048533 -2.511274 0.331519 7.785446 0.575703 8.294620 0.000038 49 C 4.198176 2.224083 2.102126 0.048960 24.153920 0.38116860E+03 0.86787026E+04 7.397148 6.573996 -0.052766 2.026354 0.998604 25.933519 73.572541 0.632696 0.425180 -1.057783 0.048200 -0.125960 0.010998 0.135315 -0.028774 -0.044443 0.044232 -0.007050 -0.096307 -0.067262 -0.012757 0.080019 7.888937 8.044855 -0.240545 -0.953497 7.684505 -0.998716 7.937450 0.004440 50 C 3.250061 1.734310 3.192445 -0.207244 26.614651 0.44156952E+03 0.10528032E+05 7.969878 7.111501 -0.330684 1.880539 0.998281 30.474927 91.200772 0.598141 0.429492 -1.045349 -0.041239 -0.044239 -0.074656 0.096079 0.034041 -0.016185 0.008647 0.057345 -0.068685 -0.043920 -0.013593 0.057514 8.470200 8.903944 1.784944 -1.457557 8.312502 -1.392343 8.194154 0.003633 51 C 2.114637 0.845502 2.687094 -0.333786 29.941609 0.47941808E+03 0.11592534E+05 8.443222 7.270722 -0.244347 1.910914 0.995867 30.839612 90.998495 0.612590 0.413497 -1.062172 0.056600 0.054564 0.042070 0.089167 0.023549 0.027638 0.026356 0.022807 -0.087094 -0.046719 -0.010378 0.057096 9.247028 10.032083 2.358141 -1.936339 8.590109 -2.065783 9.118891 0.001905 52 C 1.247520 0.329952 3.816116 0.637131 21.114035 0.25270742E+03 0.52364210E+04 7.086421 5.662715 -0.085733 2.034268 0.999726 21.829891 60.749569 0.621193 0.475842 -1.019696 -0.013964 -0.011726 0.005217 0.018966 -0.048077 0.020076 -0.005285 -0.088685 -0.192661 -0.072033 -0.026515 0.098548 7.873448 8.727651 2.836619 -1.716248 5.830798 -1.469468 9.061895 -0.003086 53 N 1.379142 4.029539 9.539737 -0.647017 33.369734 0.61694192E+03 0.15715645E+05 8.821265 8.117564 -0.494831 1.830959 0.996244 32.576104 95.190325 0.600316 0.400533 -1.082460 -0.057335 -0.111861 -0.066327 0.142125 0.059508 0.030482 -0.009982 -0.003755 -0.168085 -0.075952 -0.013027 0.088979 9.204594 10.088292 1.589422 1.121348 8.713154 -0.364304 8.812335 0.048404 54 N 2.236858 6.281461 4.010737 -0.647013 33.369400 0.61693367E+03 0.15715378E+05 8.821199 8.117504 -0.494823 1.830964 0.996244 32.575884 95.189436 0.600319 0.400533 -1.082461 0.057336 0.111859 -0.066325 0.142123 0.059508 -0.030481 0.009979 -0.003758 -0.168086 -0.075950 -0.013030 0.088980 9.204524 10.088219 1.589403 -1.121344 8.713085 0.364299 8.812268 0.048406 55 N 5.852858 9.185039 7.047263 -0.647017 33.369813 0.61694372E+03 0.15715703E+05 8.821277 8.117573 -0.494832 1.830958 0.996245 32.576174 95.190596 0.600316 0.400533 -1.082460 0.057335 -0.111861 0.066329 0.142126 -0.059509 0.030483 0.009982 -0.003758 -0.168088 -0.075954 -0.013028 0.088981 9.204608 10.088315 -1.589424 1.121353 8.713149 0.364298 8.812359 0.048406 56 N 4.995142 1.125961 1.518263 -0.647026 33.370544 0.61696172E+03 0.15716286E+05 8.821420 8.117703 -0.494849 1.830945 0.996245 32.576681 95.192635 0.600309 0.400534 -1.082459 -0.057332 0.111864 0.066334 0.142130 -0.059510 -0.030484 -0.009988 -0.003752 -0.168089 -0.075958 -0.013024 0.088982 9.204759 10.088474 -1.589466 -1.121368 8.713289 -0.364303 8.812513 0.048398 57 O 6.324384 1.247631 9.740992 -0.542457 35.450492 0.56718186E+03 0.13774319E+05 8.471617 7.365093 0.519646 2.227017 0.994882 27.287268 71.344614 0.703223 0.358645 -1.142917 0.018851 0.021531 0.008436 0.029834 -0.012911 0.039952 0.021401 0.014914 -0.153002 -0.073620 0.024068 0.049552 9.044764 9.325662 3.443493 -0.153509 11.342600 1.566245 6.466030 0.047990 58 O 7.098931 2.700451 0.186880 -0.521963 32.449285 0.56004597E+03 0.13561018E+05 7.952662 7.300987 0.465070 2.219100 0.995053 26.864492 70.186249 0.708707 0.356920 -1.144044 -0.005145 -0.016873 -0.010356 0.020455 -0.009726 0.016191 0.041090 -0.028820 0.043566 -0.044785 -0.007718 0.052503 8.234917 6.560579 1.383393 0.237971 7.646224 1.989170 10.497948 0.059842 59 O 5.169434 4.633763 6.038774 -0.556126 29.339019 0.50026612E+03 0.11763749E+05 7.346504 6.823414 0.995693 2.358380 0.999377 27.474569 70.487577 0.746325 0.349007 -1.151716 0.049786 -0.004122 0.014384 0.051986 0.042082 -0.055153 0.012327 -0.087348 0.118546 -0.102406 0.037862 0.064544 7.517459 5.885116 -0.595536 -0.172547 5.541767 -0.018772 11.125493 0.043706 60 O 3.790291 5.449364 7.561460 -0.535784 31.254696 0.48188998E+03 0.11223767E+05 7.727010 6.670864 0.826072 2.319857 0.999274 26.766547 68.296922 0.759395 0.346296 -1.154204 0.028212 0.010764 0.000725 0.030204 -0.040221 0.002038 -0.025393 0.027435 -0.072649 -0.048162 -0.009905 0.058066 8.313881 11.091367 -3.132913 0.360935 7.034215 -1.097963 6.816062 0.077436 61 O 4.523616 9.063369 4.211992 -0.542453 35.449970 0.56717149E+03 0.13774001E+05 8.471528 7.365021 0.519664 2.227027 0.994881 27.287054 71.343819 0.703227 0.358645 -1.142918 -0.018851 -0.021531 0.008436 0.029834 -0.012910 -0.039949 -0.021399 0.014913 -0.152995 -0.073615 0.024066 0.049549 9.044666 9.325552 3.443450 0.153503 11.342475 -1.566227 6.465970 0.047997 62 O 3.749069 7.610549 5.715880 -0.521962 32.449232 0.56004471E+03 0.13560980E+05 7.952652 7.300978 0.465067 2.219100 0.995053 26.864466 70.186150 0.708708 0.356920 -1.144045 0.005145 0.016873 -0.010357 0.020456 -0.009725 -0.016192 -0.041089 -0.028822 0.043568 -0.044784 -0.007719 0.052504 8.234908 6.560568 1.383386 -0.237971 7.646208 -1.989164 10.497947 0.059846 63 O 5.678566 5.677237 0.509774 -0.556128 29.339257 0.50027156E+03 0.11763910E+05 7.346547 6.823453 0.995679 2.358375 0.999377 27.474671 70.487966 0.746322 0.349007 -1.151716 -0.049785 0.004121 0.014384 0.051985 0.042085 0.055154 -0.012327 -0.087351 0.118555 -0.102410 0.037863 0.064546 7.517501 5.885153 -0.595543 0.172546 5.541800 0.018774 11.125552 0.043705 64 O 7.057709 4.861636 2.032460 -0.535786 31.254911 0.48189398E+03 0.11223885E+05 7.727049 6.670894 0.826063 2.319853 0.999274 26.766634 68.297252 0.759393 0.346296 -1.154204 -0.028210 -0.010766 0.000723 0.030203 -0.040221 -0.002038 0.025393 0.027433 -0.072667 -0.048162 -0.009907 0.058069 8.313925 11.091429 -3.132935 -0.360939 7.034251 1.097971 6.816095 0.077434 65 O 0.907616 6.403131 6.846008 -0.542451 35.449789 0.56716761E+03 0.13773879E+05 8.471488 7.364985 0.519674 2.227031 0.994881 27.286999 71.343536 0.703230 0.358644 -1.142919 -0.018851 0.021532 -0.008439 0.029836 0.012910 0.039948 -0.021398 0.014914 -0.153005 -0.073617 0.024067 0.049550 9.044623 9.325504 -3.443436 -0.153499 11.342429 -1.566217 6.465935 0.047998 66 O 0.133069 7.855951 5.342120 -0.521961 32.449310 0.56004659E+03 0.13561038E+05 7.952668 7.300993 0.465067 2.219098 0.995054 26.864508 70.186325 0.708706 0.356920 -1.144044 0.005145 -0.016873 0.010356 0.020456 0.009725 0.016190 -0.041088 -0.028823 0.043570 -0.044783 -0.007720 0.052503 8.234924 6.560580 -1.383389 0.237970 7.646222 -1.989167 10.497969 0.059850 67 O 2.062566 9.789263 10.548226 -0.556136 29.339810 0.50028354E+03 0.11764262E+05 7.346627 6.823524 0.995651 2.358361 0.999377 27.475001 70.489007 0.746320 0.349006 -1.151717 -0.049781 -0.004119 -0.014380 0.051980 -0.042102 -0.055156 -0.012330 -0.087367 0.118580 -0.102430 0.037875 0.064555 7.517585 5.885220 0.595553 -0.172547 5.541853 0.018776 11.125684 0.043693 68 O 3.441709 0.293863 9.025540 -0.535790 31.255588 0.48190641E+03 0.11224248E+05 7.727152 6.670972 0.826053 2.319846 0.999274 26.766963 68.298328 0.759390 0.346296 -1.154204 -0.028205 0.010769 -0.000714 0.030200 0.040221 0.002038 0.025391 0.027431 -0.072735 -0.048165 -0.009913 0.058078 8.314043 11.091598 3.132988 0.360949 7.034337 1.097995 6.816193 0.077422 69 O 2.708384 3.907869 1.317008 -0.542453 35.450056 0.56717270E+03 0.13774033E+05 8.471526 7.365014 0.519666 2.227027 0.994881 27.287118 71.343922 0.703230 0.358644 -1.142919 0.018850 -0.021533 -0.008440 0.029836 0.012910 -0.039950 0.021401 0.014916 -0.153021 -0.073623 0.024069 0.049554 9.044666 9.325553 -3.443458 0.153499 11.342488 1.566227 6.465958 0.047996 70 O 3.482931 2.455049 10.871120 -0.521961 32.449509 0.56005124E+03 0.13561182E+05 7.952705 7.301028 0.465070 2.219097 0.995054 26.864605 70.186706 0.708704 0.356921 -1.144044 -0.005145 0.016872 0.010355 0.020454 0.009726 -0.016189 0.041088 -0.028821 0.043568 -0.044782 -0.007719 0.052501 8.234962 6.560613 -1.383400 -0.237968 7.646265 1.989178 10.498008 0.059846 71 O 1.553434 0.521737 5.019226 -0.556131 29.339322 0.50027265E+03 0.11763941E+05 7.346549 6.823453 0.995680 2.358373 0.999377 27.474746 70.488139 0.746324 0.349006 -1.151717 0.049784 0.004121 -0.014382 0.051983 -0.042091 0.055154 0.012328 -0.087357 0.118557 -0.102416 0.037868 0.064547 7.517506 5.885154 0.595542 0.172546 5.541796 -0.018775 11.125569 0.043701 72 O 0.174291 10.017136 3.496540 -0.535784 31.254952 0.48189461E+03 0.11223902E+05 7.727047 6.670891 0.826073 2.319856 0.999274 26.766671 68.297312 0.759394 0.346296 -1.154205 0.028209 -0.010765 -0.000721 0.030202 0.040221 -0.002038 -0.025393 0.027434 -0.072684 -0.048163 -0.009908 0.058071 8.313925 11.091431 3.132931 -0.360938 7.034243 -1.097972 6.816100 0.077433 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.998068 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 880 The rms potential error without charges in kcal/mol is= 2.55789 The rms potential error with partial charges in kcal/mol is= 0.71790 The RRMSE value at monopole order= 0.28066 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71280 The RRMSE value at monopole order with cloud penetration is= 0.27867 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43613 The RRMSE value at dipole order= 0.17050 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42923 The RRMSE value at dipole order with cloud penetration= 0.16781 ****************************************************** 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.