150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.794000 0.000000 0.000000 }, { 9.397000 16.276081 0.000000 }, { 9.397004 5.425363 16.723336 }] Cu 14.739480 13.191603 15.620432 0.876893 Cu 22.848527 13.191603 15.620432 0.870366 Cu 18.794004 6.168963 15.620432 0.869858 Cu 22.848524 8.509841 1.102904 0.877217 Cu 18.794000 15.532481 1.102904 0.870431 Cu 14.739477 8.509841 1.102904 0.870914 H 30.256464 11.919519 13.271639 0.157687 H 23.385377 16.665624 13.271639 0.155699 H 30.931168 20.243107 13.271639 0.156188 H 4.591375 5.035820 3.451697 0.155938 H 12.137166 1.458337 3.451697 0.157943 H 11.462461 9.781925 3.451697 0.155672 H 7.331540 9.781925 3.451697 0.157677 H 14.202627 5.035820 3.451697 0.155697 H 6.656836 1.458337 3.451697 0.156179 H 32.996629 16.665624 13.271639 0.155949 H 25.450838 20.243107 13.271639 0.157944 H 26.125543 11.919519 13.271639 0.155685 H 28.191004 12.987230 16.638047 0.152040 H 25.342773 17.920510 16.638047 0.152320 H 31.039235 17.920510 16.638047 0.152336 H 6.548769 3.780934 0.085289 0.152321 H 12.245231 3.780934 0.085289 0.152319 H 9.397000 8.714214 0.085289 0.152034 H 11.770684 10.850722 8.361668 0.143329 H 22.305661 16.933093 8.361668 0.143330 H 22.305661 4.768351 8.361668 0.143306 H 25.817320 10.850722 8.361668 0.143332 H 15.282343 4.768351 8.361668 0.143341 H 15.282343 16.933093 8.361668 0.143299 C 29.365629 12.492437 15.034112 0.010517 C 29.447382 12.057866 13.710125 -0.178886 C 30.689666 12.813076 15.715922 0.580057 C 29.221854 11.117108 11.008972 0.449182 C 9.923234 10.907146 9.518923 -0.055250 C 24.326957 17.150651 15.034112 0.015509 C 23.909730 17.297136 13.710125 -0.176572 C 23.942620 15.843682 15.715922 0.578741 C 23.207774 17.962827 11.008972 0.450073 C 23.278251 18.504821 9.518923 -0.056186 C 30.880425 19.185162 15.034112 0.014748 C 31.215898 19.473248 13.710125 -0.176467 C 29.940725 20.171492 15.715922 0.579217 C 32.143381 19.748313 11.008972 0.450389 C 23.180522 3.140200 9.518923 -0.056849 C 5.532954 4.550793 1.689224 0.011479 C 5.115728 4.404308 3.013211 -0.175987 C 5.148617 5.857762 1.007414 0.580266 C 4.413772 3.738617 5.714364 0.450452 C 23.278250 3.196623 7.204413 -0.056843 C 12.086422 2.516282 1.689224 0.013933 C 12.421895 2.228196 3.013211 -0.179338 C 11.146722 1.529952 1.007414 0.579077 C 13.349380 1.953131 5.714364 0.449095 C 23.180521 18.561244 7.204413 -0.055241 C 10.571625 9.209007 1.689224 0.015365 C 10.653380 9.643578 3.013211 -0.176652 C 11.895663 8.888368 1.007414 0.578713 C 10.427852 10.584336 5.714364 0.450105 C 9.923234 10.794298 7.204413 -0.056199 C 8.222375 9.209007 1.689224 0.010475 C 8.140622 9.643578 3.013211 -0.178890 C 6.898338 8.888368 1.007414 0.580066 C 8.366150 10.584336 5.714364 0.449168 C 27.664770 10.794298 7.204413 -0.055021 C 13.261047 4.550793 1.689224 0.015512 C 13.678274 4.404308 3.013211 -0.176583 C 13.645384 5.857762 1.007414 0.578740 C 14.380230 3.738617 5.714364 0.450060 C 14.309753 3.196623 7.204413 -0.055958 C 6.707579 2.516282 1.689224 0.014747 C 6.372106 2.228196 3.013211 -0.176486 C 7.647279 1.529952 1.007414 0.579257 C 5.444623 1.953131 5.714364 0.450374 C 14.407482 18.561244 7.204413 -0.056547 C 32.055050 17.150651 15.034112 0.011519 C 32.472276 17.297136 13.710125 -0.175982 C 32.439387 15.843682 15.715922 0.580257 C 33.174232 17.962827 11.008972 0.450428 C 14.309754 18.504821 9.518923 -0.056543 C 25.501582 19.185162 15.034112 0.013930 C 25.166109 19.473248 13.710125 -0.179331 C 26.441282 20.171492 15.715922 0.579078 C 24.238624 19.748313 11.008972 0.449078 C 14.407483 3.140200 9.518923 -0.055011 C 27.016379 12.492437 15.034112 0.015366 C 26.934624 12.057866 13.710125 -0.176626 C 25.692341 12.813076 15.715922 0.578673 C 27.160152 11.117108 11.008972 0.450089 C 27.664770 10.907146 9.518923 -0.055974 C 28.191004 12.713792 15.747028 -0.116078 C 28.191003 11.851159 13.091027 0.184463 C 25.105969 18.057229 15.747028 -0.116568 C 24.358907 18.488545 13.091027 0.184598 C 31.276039 18.057229 15.747028 -0.116794 C 32.023100 18.488545 13.091027 0.182445 C 6.311965 3.644215 0.976308 -0.116808 C 5.564904 3.212899 3.632309 0.182429 C 12.482035 3.644215 0.976308 -0.116535 C 13.229097 3.212899 3.632309 0.184601 C 9.397000 8.987652 0.976308 -0.116092 C 9.397001 9.850285 3.632309 0.184446 C 10.840381 10.850722 8.361668 -0.085912 C 22.770812 17.738759 8.361668 -0.085896 C 22.770812 3.962685 8.361668 -0.084285 C 26.747623 10.850722 8.361668 -0.085960 C 14.817192 3.962685 8.361668 -0.085945 C 14.817192 17.738759 8.361668 -0.084349 N 28.191003 11.522382 11.570876 -0.152065 N 24.074177 18.652933 11.570876 -0.151997 N 32.307828 18.652933 11.570876 -0.152509 N 5.280176 3.048511 5.152460 -0.152523 N 13.513827 3.048511 5.152460 -0.151997 N 9.397001 10.179062 5.152460 -0.152079 O 12.941552 12.645432 15.015047 -0.512235 O 21.241919 7.856464 0.179107 -0.522252 O 11.652283 11.284751 11.204635 -0.429577 O 23.274493 15.021740 15.015047 -0.512925 O 14.976939 10.227889 0.179107 -0.522415 O 22.740743 16.818619 11.204635 -0.430297 O 20.165966 4.884997 15.015047 -0.512280 O 20.163143 14.467808 0.179107 -0.522982 O 21.988983 4.448797 11.204635 -0.429867 O 4.480490 6.679704 1.708289 -0.512518 O 14.976943 11.473555 16.544229 -0.522840 O 22.740741 4.882825 5.518701 -0.430125 O 10.768962 0.540366 1.708289 -0.512355 O 20.163147 7.233636 16.544229 -0.522321 O 21.988981 17.252647 5.518701 -0.429350 O 12.941549 9.056012 1.708289 -0.512867 O 21.241922 13.844980 16.544229 -0.522574 O 11.652281 10.416693 5.518701 -0.430287 O 5.852452 9.056012 1.708289 -0.512369 O 16.346085 13.844980 16.544229 -0.522293 O 25.935721 10.416693 5.518701 -0.429591 O 14.313511 6.679704 1.708289 -0.512920 O 22.611065 11.473555 16.544229 -0.522398 O 14.847261 4.882825 5.518701 -0.430304 O 8.025038 0.540366 1.708289 -0.512448 O 17.424861 7.233636 16.544229 -0.523043 O 15.599021 17.252647 5.518701 -0.429871 O 14.313514 15.021740 15.015047 -0.512384 O 22.611061 10.227889 0.179107 -0.522799 O 14.847263 16.818619 11.204635 -0.430122 O 17.422042 4.884997 15.015047 -0.512344 O 17.424857 14.467808 0.179107 -0.522354 O 15.599023 4.448797 11.204635 -0.429352 O 24.646455 12.645432 15.015047 -0.512715 O 16.346082 7.856464 0.179107 -0.522497 O 25.935723 11.284751 11.204635 -0.430273 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 14.739480 13.191603 15.620432 0.876893 48.166102 0.71129483E+03 0.17703814E+05 11.518262 9.177660 1.238475 2.330951 0.997080 39.327544 93.753621 0.554170 0.444064 -1.118748 0.080257 -0.046486 -0.140790 0.168594 0.018820 0.066802 -0.038634 -0.021573 -0.160494 -0.106757 0.048441 0.058316 15.324054 17.346711 -0.335706 6.018971 16.959779 -3.475066 11.665672 0.719653 2 Cu 22.848527 13.191603 15.620432 0.870366 48.732300 0.72095602E+03 0.18011891E+05 11.626623 9.256780 1.193900 2.316742 0.996827 39.450695 94.343767 0.550064 0.445700 -1.117286 -0.078595 -0.045339 -0.138632 0.165685 -0.019025 -0.067739 -0.039180 -0.022100 -0.162509 -0.108217 0.049085 0.059132 15.481103 17.527918 0.343168 -6.089793 17.133144 -3.515734 11.782248 -0.675103 3 Cu 18.794004 6.168963 15.620432 0.869858 48.773882 0.72169432E+03 0.18035002E+05 11.632466 9.261083 1.202959 2.318977 0.996871 39.470285 94.403699 0.549973 0.445658 -1.117309 -0.000162 0.091251 -0.138421 0.165793 0.000126 0.000004 0.077767 0.043685 -0.161658 -0.107564 0.048784 0.058780 15.489489 16.943536 0.000335 -0.000188 17.735949 7.036385 11.788980 -0.674611 4 Cu 22.848524 8.509841 1.102904 0.877217 48.142442 0.71089455E+03 0.17691132E+05 11.513932 9.174557 1.239508 2.331337 0.997085 39.321255 93.727457 0.554318 0.444014 -1.118794 -0.080222 0.046466 0.140788 0.168570 0.018834 0.066816 -0.038642 -0.021589 -0.160440 -0.106768 0.048448 0.058320 15.317704 17.339460 -0.335430 6.015966 16.952798 -3.473312 11.660854 0.720929 5 Cu 18.794000 15.532481 1.102904 0.870431 48.727102 0.72091296E+03 0.18010133E+05 11.623874 9.255010 1.204706 2.319636 0.996881 39.458578 94.353762 0.550262 0.445556 -1.117402 0.000134 -0.091201 0.138394 0.165743 0.000074 -0.000052 0.077796 0.043717 -0.161668 -0.107598 0.048803 0.058795 15.476772 16.929910 0.000305 -0.000113 17.720833 7.029452 11.779571 0.659598 6 Cu 14.739477 8.509841 1.102904 0.870914 48.691401 0.72026518E+03 0.17989933E+05 11.619216 9.251493 1.195442 2.317337 0.996836 39.439713 94.298577 0.550309 0.445618 -1.117361 0.078538 0.045338 0.138604 0.165635 -0.019057 -0.067768 -0.039131 -0.022019 -0.162449 -0.108210 0.049083 0.059127 15.470217 17.515358 0.342592 -6.084659 17.121125 -3.512832 11.774167 0.660101 7 H 30.256464 11.919519 13.271639 0.157687 1.031514 0.74891547E+01 0.72300001E+02 1.670951 1.586179 -1.412462 2.226251 0.995490 3.452545 9.576217 0.503614 1.259803 -0.711910 0.038137 -0.003368 -0.011599 0.040004 -0.001560 -0.001182 -0.004116 0.013407 -0.027529 -0.011202 -0.000295 0.011496 1.708002 1.942138 -0.052149 -0.144370 1.362010 0.181445 1.819858 0.000295 8 H 23.385377 16.665624 13.271639 0.155699 1.034733 0.75119352E+01 0.72515682E+02 1.668214 1.583654 -1.392879 2.232694 0.995718 3.455175 9.557666 0.506787 1.251988 -0.713602 -0.022463 -0.031851 -0.011869 0.040743 0.006679 -0.003082 0.003304 -0.004050 -0.027421 -0.011372 -0.000212 0.011584 1.705113 1.549813 0.276786 0.228849 1.749062 0.034510 1.816465 -0.000258 9 H 30.931168 20.243107 13.271639 0.156188 1.035824 0.75234627E+01 0.72670409E+02 1.670901 1.586062 -1.402427 2.228851 0.995592 3.457634 9.574041 0.505723 1.253874 -0.713180 -0.016133 0.035230 -0.011839 0.040517 -0.005118 0.004215 0.000979 -0.009204 -0.027673 -0.011261 -0.000268 0.011530 1.707905 1.461708 -0.225238 -0.084826 1.842389 -0.215937 1.819619 -0.000278 10 H 4.591375 5.035820 3.451697 0.155938 1.035478 0.75199080E+01 0.72625978E+02 1.670459 1.585640 -1.398793 2.230479 0.995611 3.456880 9.570636 0.505823 1.253799 -0.713206 -0.022446 0.031602 0.011800 0.040519 -0.006623 0.002959 0.003064 -0.004385 -0.027558 -0.011204 -0.000395 0.011599 1.707459 1.551828 -0.277423 -0.229400 1.751476 0.034647 1.819072 0.000294 11 H 12.137166 1.458337 3.451697 0.157943 1.031922 0.74931933E+01 0.72351343E+02 1.671576 1.586739 -1.416181 2.224604 0.995466 3.453452 9.580676 0.503444 1.260014 -0.711855 -0.016146 -0.034698 0.011636 0.040000 0.004930 -0.004238 0.000986 -0.009321 -0.027636 -0.011258 -0.000163 0.011421 1.708667 1.462414 0.225276 0.085072 1.842959 -0.215810 1.820629 0.000252 12 H 11.462461 9.781925 3.451697 0.155672 1.034796 0.75127189E+01 0.72525316E+02 1.668289 1.583747 -1.392897 2.232664 0.995717 3.455428 9.558579 0.506767 1.252004 -0.713598 0.038816 0.003530 0.011867 0.040743 0.001586 0.001316 -0.004314 0.013613 -0.027410 -0.011365 -0.000226 0.011592 1.705164 1.938942 0.052094 0.144240 1.359995 0.180941 1.816555 0.000237 13 H 7.331540 9.781925 3.451697 0.157677 1.031547 0.74894837E+01 0.72304244E+02 1.671011 1.586233 -1.412498 2.226231 0.995489 3.452665 9.576738 0.503595 1.259834 -0.711903 -0.038138 0.003365 0.011597 0.040004 -0.001559 -0.001180 -0.004114 0.013409 -0.027518 -0.011197 -0.000299 0.011495 1.708065 1.942208 -0.052151 -0.144375 1.362055 0.181458 1.819932 0.000293 14 H 14.202627 5.035820 3.451697 0.155697 1.034732 0.75119535E+01 0.72516064E+02 1.668231 1.583670 -1.392856 2.232707 0.995718 3.455193 9.557799 0.506777 1.252010 -0.713597 0.022461 0.031852 0.011868 0.040742 0.006679 -0.003082 0.003301 -0.004054 -0.027421 -0.011371 -0.000214 0.011585 1.705130 1.549828 0.276788 0.228854 1.749076 0.034510 1.816485 0.000253 15 H 6.656836 1.458337 3.451697 0.156179 1.035857 0.75237636E+01 0.72673985E+02 1.670926 1.586085 -1.402452 2.228832 0.995591 3.457731 9.574329 0.505724 1.253859 -0.713183 0.016134 -0.035230 0.011838 0.040517 -0.005119 0.004212 0.000979 -0.009209 -0.027663 -0.011258 -0.000273 0.011530 1.707930 1.461727 -0.225239 -0.084830 1.842413 -0.215941 1.819651 0.000237 16 H 32.996629 16.665624 13.271639 0.155949 1.035431 0.75194524E+01 0.72620230E+02 1.670387 1.585575 -1.398744 2.230506 0.995612 3.456742 9.570058 0.505843 1.253772 -0.713212 0.022448 -0.031600 -0.011803 0.040519 -0.006623 0.002960 0.003067 -0.004382 -0.027568 -0.011208 -0.000391 0.011599 1.707382 1.551765 -0.277409 -0.229383 1.751402 0.034648 1.818981 0.000297 17 H 25.450838 20.243107 13.271639 0.157944 1.031909 0.74930839E+01 0.72350130E+02 1.671575 1.586738 -1.416183 2.224604 0.995466 3.453436 9.580668 0.503439 1.260030 -0.711852 0.016144 0.034700 -0.011637 0.040001 0.004928 -0.004240 0.000984 -0.009322 -0.027635 -0.011259 -0.000161 0.011420 1.708667 1.462415 0.225280 0.085072 1.842961 -0.215806 1.820626 -0.000257 18 H 26.125543 11.919519 13.271639 0.155685 1.034753 0.75122943E+01 0.72519970E+02 1.668224 1.583687 -1.392872 2.232683 0.995718 3.455287 9.558011 0.506785 1.251981 -0.713604 -0.038815 -0.003530 -0.011869 0.040743 0.001585 0.001318 -0.004316 0.013608 -0.027420 -0.011369 -0.000222 0.011591 1.705095 1.938868 0.052092 0.144236 1.359946 0.180927 1.816472 -0.000277 19 H 28.191004 12.987230 16.638047 0.152040 1.046171 0.75850620E+01 0.72599669E+02 1.630465 1.556330 -1.138331 2.367770 0.997330 3.164790 8.410808 0.534386 1.197500 -0.729531 -0.000073 0.012163 0.043481 0.045150 -0.000023 0.000177 0.004797 -0.004696 0.046078 -0.010029 -0.006389 0.016418 1.654614 1.646193 -0.000014 -0.000031 1.353582 0.188773 1.964068 0.000541 20 H 25.342773 17.920510 16.638047 0.152320 1.046735 0.75907427E+01 0.72671891E+02 1.631414 1.557192 -1.142489 2.365967 0.997298 3.165746 8.415989 0.534063 1.197930 -0.729423 0.010479 -0.006186 0.043493 0.045164 -0.002159 0.004177 -0.002289 0.002421 0.046122 -0.010163 -0.006259 0.016422 1.655602 1.427519 0.126892 0.163607 1.574047 -0.094474 1.965242 0.000528 21 H 31.039235 17.920510 16.638047 0.152336 1.045248 0.75766487E+01 0.72496522E+02 1.629187 1.555210 -1.129695 2.371293 0.997373 3.163504 8.405131 0.534729 1.197105 -0.729616 -0.010391 -0.006051 0.043191 0.044834 0.002048 -0.004158 -0.002483 0.002345 0.046534 -0.010116 -0.006463 0.016579 1.653311 1.425791 -0.126578 -0.163230 1.571925 -0.094221 1.962216 0.000541 22 H 6.548769 3.780934 0.085289 0.152321 1.045538 0.75794052E+01 0.72530540E+02 1.629576 1.555562 -1.130081 2.371094 0.997368 3.164062 8.407453 0.534625 1.197211 -0.729589 0.010386 0.006050 -0.043175 0.044816 0.002045 -0.004149 -0.002482 0.002336 0.046485 -0.010103 -0.006457 0.016560 1.653715 1.426111 -0.126639 -0.163290 1.572315 -0.094252 1.962719 0.000006 23 H 12.245231 3.780934 0.085289 0.152319 1.046741 0.75908030E+01 0.72672820E+02 1.631443 1.557217 -1.142537 2.365946 0.997298 3.165753 8.416107 0.534048 1.197958 -0.729416 -0.010483 0.006189 -0.043495 0.045167 -0.002165 0.004177 -0.002289 0.002428 0.046125 -0.010171 -0.006253 0.016424 1.655634 1.427541 0.126897 0.163614 1.574074 -0.094477 1.965286 -0.000539 24 H 9.397000 8.714214 0.085289 0.152034 1.046422 0.75874327E+01 0.72628683E+02 1.630772 1.556608 -1.138703 2.367577 0.997325 3.165273 8.412703 0.534316 1.197553 -0.729516 0.000072 -0.012159 -0.043463 0.045132 -0.000021 0.000180 0.004788 -0.004685 0.046031 -0.010016 -0.006384 0.016400 1.654933 1.646530 -0.000013 -0.000032 1.353806 0.188825 1.964462 0.000008 25 H 11.770684 10.850722 8.361668 0.143329 1.345271 0.99726768E+01 0.10199294E+03 1.922763 1.787665 -1.144907 2.354840 0.997006 3.334089 9.095416 0.498375 1.201689 -0.730457 0.049076 0.000128 -0.000135 0.049076 -0.000097 0.000097 0.001579 0.043389 -0.027712 -0.017382 -0.008932 0.026313 1.939090 2.549132 0.000015 0.000037 1.517677 0.052593 1.750462 -0.000002 26 H 22.305661 16.933093 8.361668 0.143330 1.345141 0.99714390E+01 0.10197678E+03 1.922614 1.787535 -1.144891 2.354858 0.997007 3.333923 9.094711 0.498402 1.201663 -0.730464 -0.024652 -0.042439 0.000134 0.049080 0.018740 0.001415 -0.000708 -0.021860 -0.027729 -0.017380 -0.008937 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7.359495 -0.185733 1.905967 0.999079 30.551049 89.483420 0.593666 0.428590 -1.054356 0.018554 0.012272 0.021470 0.030916 -0.003768 -0.006950 -0.032935 -0.061446 -0.070920 -0.040147 -0.016002 0.056148 12.065363 13.053205 1.315273 3.911419 6.510124 3.958854 16.632761 0.000376 33 C 30.689666 12.813076 15.715922 0.580057 23.768685 0.26847847E+03 0.56310265E+04 7.674076 5.787751 0.047911 2.071576 0.999694 22.317002 61.869252 0.624146 0.467888 -1.027099 0.049221 0.010365 0.024992 0.056168 -0.030526 -0.024347 -0.055323 -0.175431 -0.040681 -0.100891 -0.018713 0.119604 9.797166 15.099572 1.866331 4.121540 5.292732 1.739535 8.999195 0.001279 34 C 29.221854 11.117108 11.008972 0.449182 25.872134 0.26950050E+03 0.56276221E+04 7.894228 5.721409 0.236254 2.135659 0.999775 22.299395 60.615018 0.643966 0.455489 -1.039569 0.004591 0.023108 0.067332 0.071334 0.019767 -0.008325 -0.048486 -0.145098 -0.061496 -0.065061 -0.039683 0.104744 9.647249 10.920402 -0.241105 0.921215 4.817963 2.374437 13.203381 0.000026 35 C 9.923234 10.907146 9.518923 -0.055250 30.863117 0.33360188E+03 0.73566470E+04 8.782213 6.169009 -0.012831 2.001241 0.999406 26.800312 75.156198 0.649264 0.427793 -1.054740 0.038335 0.007452 -0.054556 0.067093 -0.000299 0.014134 0.011594 -0.139934 0.007149 -0.073823 0.003050 0.070773 11.998577 8.957645 -0.246345 -1.462347 5.249268 3.232085 21.788819 0.000054 36 C 24.326957 17.150651 15.034112 0.015509 38.815445 0.41669081E+03 0.95883900E+04 9.873343 6.703089 0.071176 2.031580 0.999130 26.470466 72.663922 0.658274 0.404359 -1.083748 0.010234 0.034568 -0.029031 0.046287 0.000873 0.006113 0.008343 0.011462 0.017246 -0.012655 -0.000400 0.013054 13.422870 8.322005 5.334591 0.672345 18.548847 -4.792159 13.397758 -0.000531 37 C 23.909730 17.297136 13.710125 -0.176572 37.274173 0.47214235E+03 0.11354571E+05 9.826635 7.347177 -0.185545 1.906864 0.999038 30.492048 89.253082 0.594031 0.428745 -1.054311 -0.000162 -0.023130 0.019366 0.030167 -0.024109 -0.024042 0.023586 0.036345 -0.072265 -0.041102 -0.014291 0.055393 12.042375 6.994153 2.172479 1.467868 12.535939 -5.357108 16.597032 0.000582 38 C 23.942620 15.843682 15.715922 0.578741 23.808722 0.26897223E+03 0.56441041E+04 7.682756 5.792692 0.051574 2.072203 0.999668 22.342730 61.960155 0.623927 0.467826 -1.027109 -0.015709 -0.049347 0.025246 0.057613 -0.060426 -0.036727 0.048120 0.138119 -0.040823 -0.099233 -0.019943 0.119176 9.812065 6.135163 3.321222 -0.557139 14.291795 -4.449308 9.009237 -0.000296 39 C 23.207774 17.962827 11.008972 0.450073 25.830670 0.26899870E+03 0.56142973E+04 7.885227 5.715462 0.235852 2.136037 0.999763 22.277935 60.533239 0.644432 0.455390 -1.039668 0.017310 -0.016228 0.067468 0.071518 -0.071819 -0.038287 0.030894 0.037518 -0.060384 -0.064204 -0.039609 0.103813 9.635150 6.545942 2.760938 1.593565 9.176572 -1.980455 13.182934 0.000022 40 C 23.278251 18.504821 9.518923 -0.056186 30.913649 0.33418128E+03 0.73731746E+04 8.794359 6.176333 -0.019659 1.998915 0.999398 26.824050 75.260347 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23.799193 0.26884714E+03 0.56406656E+04 7.679798 5.790724 0.051331 2.072251 0.999652 22.337124 61.934489 0.624151 0.467726 -1.027192 -0.034834 0.037668 0.025646 0.057359 0.089794 0.060362 0.007772 0.035432 -0.039839 -0.099290 -0.019776 0.119066 9.807616 9.371925 -5.188755 -3.573533 11.043922 2.705758 9.007002 0.000049 44 C 32.143381 19.748313 11.008972 0.450389 25.842258 0.26914211E+03 0.56181434E+04 7.887664 5.717110 0.235251 2.135755 0.999806 22.284269 60.558727 0.644306 0.455410 -1.039637 -0.022785 -0.007576 0.067705 0.071837 0.052090 0.045904 0.017073 0.106194 -0.061267 -0.064258 -0.039615 0.103873 9.638542 6.129919 -2.520005 -2.514319 9.595932 -0.388462 13.189776 0.000033 45 C 23.180522 3.140200 9.518923 -0.056849 30.941072 0.33447590E+03 0.73811616E+04 8.798872 6.178346 -0.017370 1.999403 0.999433 26.839019 75.305285 0.648538 0.427968 -1.054574 -0.025530 0.029368 -0.054471 0.066943 0.061349 -0.017507 0.007461 0.068874 0.005370 -0.074353 0.003001 0.071351 12.024709 5.973603 -1.486021 -2.071993 8.261114 -2.892354 21.839411 0.000059 46 C 5.532954 4.550793 1.689224 0.011479 38.831188 0.41697877E+03 0.95961139E+04 9.873085 6.703678 0.067000 2.030434 0.999139 26.483731 72.690647 0.658538 0.404151 -1.083950 0.010416 -0.036468 0.030072 0.048402 -0.000971 -0.006353 0.009391 0.012464 0.018594 -0.013966 -0.000147 0.014113 13.419657 8.321242 -5.331033 -0.675168 18.538390 -4.787895 13.399340 0.013768 47 C 5.115728 4.404308 3.013211 -0.175987 37.254799 0.47186644E+03 0.11346593E+05 9.822998 7.344839 -0.186529 1.906621 0.999087 30.486940 89.240945 0.594132 0.428723 -1.054296 0.000691 0.022757 -0.020525 0.030653 0.023923 0.024243 0.023058 0.035046 -0.070660 -0.040249 -0.014514 0.054763 12.035980 6.992402 -2.170996 -1.469992 12.525844 -5.349206 16.589693 0.000417 48 C 5.148617 5.857762 1.007414 0.580266 23.770826 0.26852610E+03 0.56322363E+04 7.674057 5.787787 0.049780 2.072076 0.999652 22.319993 61.877304 0.624226 0.467810 -1.027148 -0.015268 0.048529 -0.025529 0.056920 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1.953131 5.714364 0.449095 25.871426 0.26949746E+03 0.56274912E+04 7.893856 5.721221 0.236586 2.135764 0.999775 22.299101 60.612033 0.644009 0.455464 -1.039593 -0.022300 0.007610 -0.067333 0.071337 -0.052925 -0.046128 0.017038 0.106811 -0.061415 -0.065065 -0.039651 0.104717 9.646899 6.134768 2.521891 2.517373 9.602831 -0.388678 13.203097 -0.000022 55 C 23.180521 18.561244 7.204413 -0.055241 30.862455 0.33359816E+03 0.73565373E+04 8.782069 6.168979 -0.012910 2.001218 0.999406 26.800054 75.155094 0.649265 0.427794 -1.054741 -0.025629 -0.029476 0.054555 0.067097 -0.060743 0.017105 0.006438 0.069455 0.007149 -0.073822 0.003047 0.070775 11.998371 5.963068 1.482652 2.068257 8.243627 -2.881822 21.788418 -0.000042 56 C 10.571625 9.209007 1.689224 0.015365 38.826436 0.41682857E+03 0.95924278E+04 9.875087 6.704165 0.071443 2.031600 0.999133 26.475455 72.682768 0.658221 0.404355 -1.083742 -0.034973 0.008459 0.029183 0.046328 0.005367 0.010164 0.001122 -0.004171 0.017048 -0.012522 -0.000397 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-0.000539 0.008350 0.035654 -0.000647 -0.057678 0.011457 -0.046264 -0.196572 -0.097409 0.038845 0.058564 6.594038 5.206917 1.943453 -0.106239 8.232616 -1.563634 6.342580 -0.000032 139 O 8.025038 0.540366 1.708289 -0.512448 30.954941 0.47334103E+03 0.11014501E+05 7.845618 6.693242 0.474308 2.203297 0.999200 26.898623 69.403292 0.741627 0.354920 -1.143059 -0.015142 0.013874 0.006607 0.021573 0.004742 0.044059 -0.011963 -0.021435 -0.106106 -0.064800 0.029137 0.035663 9.226470 9.068623 -4.434891 -1.303842 11.909058 1.348307 6.701730 0.055483 140 O 17.424861 7.233636 16.544229 -0.523043 30.279382 0.46455386E+03 0.10756955E+05 7.688005 6.596078 0.433589 2.182683 0.999280 27.097906 69.691705 0.753158 0.351210 -1.146337 -0.010505 0.005264 0.011328 0.016321 0.041436 -0.015461 0.015519 0.050160 0.097899 -0.069145 0.028348 0.040797 8.913905 8.727838 -2.600914 -3.418347 8.045435 2.561995 9.968441 -0.057894 141 O 15.599021 17.252647 5.518701 -0.429871 23.234332 0.31727518E+03 0.66604749E+04 6.228469 5.340726 1.040718 2.414295 0.999615 24.863649 60.346204 0.865449 0.337129 -1.161286 0.016142 0.030768 0.008218 0.035704 -0.020314 0.038923 0.044325 0.024098 -0.198455 -0.098102 0.038975 0.059127 6.594417 5.793318 -2.281709 -1.301496 7.646137 0.874068 6.343796 -0.000009 142 O 14.313514 15.021740 15.015047 -0.512384 30.936174 0.47308002E+03 0.11007117E+05 7.843509 6.692497 0.472439 2.202658 0.999211 26.895492 69.395361 0.741471 0.355037 -1.142943 -0.004907 0.021669 -0.007365 0.023406 -0.005639 0.010404 0.043206 0.018941 -0.102076 -0.062750 0.027961 0.034789 9.222501 7.358189 -3.445100 0.514842 13.610604 -1.798229 6.698709 0.063356 143 O 22.611061 10.227889 0.179107 -0.522799 30.238390 0.46389975E+03 0.10738085E+05 7.681686 6.592257 0.432425 2.182423 0.999290 27.086513 69.651594 0.753231 0.351298 -1.146259 0.000258 0.013522 -0.012231 0.018235 0.041600 0.004868 -0.019261 0.044685 0.094946 -0.066738 0.027432 0.039306 8.904186 5.960199 -1.001502 0.508136 10.793010 -4.232924 9.959349 0.065148 144 O 14.847263 16.818619 11.204635 -0.430122 23.241869 0.31740159E+03 0.66637991E+04 6.229725 5.341718 1.039830 2.413880 0.999615 24.868329 60.360805 0.865385 0.337120 -1.161293 -0.034721 0.001484 -0.008341 0.035739 0.000258 0.057803 0.011605 -0.047205 -0.198473 -0.098073 0.038946 0.059127 6.595760 5.208211 -1.943869 0.106110 8.234329 -1.564028 6.344741 -0.000013 145 O 17.422042 4.884997 15.015047 -0.512344 30.960022 0.47339722E+03 0.11016051E+05 7.846323 6.693452 0.472110 2.202554 0.999171 26.898686 69.402484 0.741652 0.354900 -1.143084 -0.014562 -0.014318 -0.006891 0.021553 -0.005326 -0.043615 -0.012328 -0.022603 -0.107976 -0.065075 0.030122 0.034952 9.228353 9.070466 4.437027 1.304789 11.911979 1.349579 6.702616 -0.056642 146 O 17.424857 14.467808 0.179107 -0.522354 30.255694 0.46413034E+03 0.10744452E+05 7.683157 6.592463 0.446848 2.186704 0.999282 27.089655 69.656532 0.753486 0.351145 -1.146416 -0.011519 -0.004904 -0.011936 0.017297 -0.041317 0.016108 0.015176 0.050228 0.098851 -0.069213 0.027597 0.041616 8.907537 8.721664 2.598466 3.415123 8.039643 2.558943 9.961304 0.056625 147 O 15.599023 4.448797 11.204635 -0.429352 23.214935 0.31693787E+03 0.66514812E+04 6.224224 5.337155 1.038833 2.413837 0.999629 24.856798 60.316659 0.865934 0.337036 -1.161391 0.016082 -0.031176 -0.008510 0.036097 0.020179 -0.038934 0.044487 0.024004 -0.198829 -0.098265 0.039203 0.059062 6.589919 5.789587 2.279849 1.300103 7.640914 0.872853 6.339255 0.000028 148 O 24.646455 12.645432 15.015047 -0.512715 30.967732 0.47357197E+03 0.11021334E+05 7.848069 6.694997 0.467457 2.201094 0.999132 26.903672 69.423288 0.741501 0.354933 -1.143037 0.019735 -0.006052 -0.007047 0.021812 0.011628 0.032289 -0.031936 0.002092 -0.105822 -0.064519 0.029099 0.035419 9.229811 15.046243 -0.988151 -1.820531 5.939885 0.455074 6.703306 -0.056595 149 O 16.346082 7.856464 0.179107 -0.522497 30.251172 0.46405782E+03 0.10742355E+05 7.682349 6.591870 0.434359 2.182966 0.999256 27.088391 69.651963 0.753533 0.351137 -1.146423 0.009802 -0.007093 -0.011844 0.016931 -0.000911 -0.021177 0.006000 -0.096429 0.098763 -0.069073 0.027869 0.041205 8.906252 10.457782 -1.593837 -3.922984 6.300344 1.677766 9.960630 0.056637 150 O 25.935723 11.284751 11.204635 -0.430273 23.231924 0.31722874E+03 0.66591591E+04 6.227569 5.339838 1.037549 2.413332 0.999603 24.865875 60.347190 0.865654 0.337066 -1.161357 0.017799 0.029730 -0.008324 0.035637 -0.020339 -0.018923 -0.055691 0.022007 -0.196573 -0.097417 0.038868 0.058549 6.593533 9.158475 -0.338445 -1.407317 4.280025 0.689703 6.342099 0.000032 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.982863 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= 1056507 The rms potential error without charges in kcal/mol is= 6.33468 The rms potential error with partial charges in kcal/mol is= 1.19165 The RRMSE value at monopole order= 0.18812 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19000 The RRMSE value at monopole order with cloud penetration is= 0.18786 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79187 The RRMSE value at dipole order= 0.12501 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78086 The RRMSE value at dipole order with cloud penetration= 0.12327 ****************************************************** 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.