104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.913200 0.000000 0.000000 }, { 0.000000 13.546000 0.000000 }, { -5.551152 0.000000 12.492142 }] Cu 8.160865 6.004671 5.741513 0.702464 Cu 0.976759 12.777671 0.504558 0.702081 Cu -1.798817 7.541329 6.750629 0.701642 Cu 5.385289 0.768329 11.987584 0.701880 H 5.574626 7.012764 4.821967 0.098715 H 3.460338 6.419449 4.207353 0.125948 H 4.454841 2.541230 4.548389 0.132374 H 6.675163 3.316061 4.814472 0.081547 H 1.439749 5.472584 5.231709 0.112876 H -1.278779 3.429847 3.068070 0.127404 H 2.641187 2.431507 2.900675 0.114251 H 3.562998 0.239764 1.424104 0.098697 H 5.677286 13.192449 2.038718 0.125925 H 4.682783 9.314230 1.697682 0.132354 H 2.462461 10.089061 1.431599 0.081520 H 7.697875 12.245584 1.014362 0.112867 H 10.416403 10.202847 3.178001 0.127399 H 6.496437 9.204507 3.345396 0.114246 H 0.787422 6.533236 7.670175 0.098686 H 2.901710 7.126551 8.284789 0.125903 H 1.907207 11.004770 7.943753 0.132322 H -0.313115 10.229939 7.677670 0.081477 H 4.922299 8.073416 7.260433 0.112852 H 7.640827 10.116153 9.424072 0.127397 H 3.720861 11.114493 9.591467 0.114249 H 2.799050 13.306236 11.068038 0.098702 H 0.684762 0.353551 10.453424 0.125925 H 1.679265 4.231770 10.794460 0.132343 H 3.899587 3.456939 11.060543 0.081509 H -1.335827 1.300416 11.477780 0.112862 H -4.054355 3.343153 9.314141 0.127403 H -0.134389 4.341493 9.146746 0.114253 C 5.344826 6.092991 4.770749 0.065822 C 4.085295 5.739440 4.430963 -0.194801 C 3.674507 4.391613 4.400982 0.122171 C 4.642932 3.471840 4.580868 -0.220843 C 5.981665 3.966269 4.828213 0.139516 C 2.272641 4.029935 4.043706 0.066926 C 1.227674 4.788511 4.607102 -0.165606 C -0.106587 4.563647 4.277309 -0.005116 C -0.379862 3.563953 3.345396 -0.123638 C 0.621120 2.749838 2.803237 0.000627 C 1.949081 3.001794 3.214228 -0.162953 C -1.201514 5.403499 4.953134 0.607456 C 0.307208 1.679704 1.793872 0.601708 C 3.792798 12.865991 1.475322 0.065795 C 5.052329 12.512440 1.815108 -0.194831 C 5.463117 11.164613 1.845089 0.122155 C 4.494692 10.244840 1.665203 -0.220862 C 3.155959 10.739269 1.417858 0.139495 C 6.864983 10.802935 2.202365 0.066938 C 7.909950 11.561511 1.638969 -0.165618 C 9.244211 11.336647 1.968762 -0.005121 C 9.517486 10.336953 2.900675 -0.123623 C 8.516504 9.522838 3.442834 0.000611 C 7.188543 9.774794 3.031843 -0.162957 C 10.339138 12.176499 1.292937 0.607438 C 8.830416 8.452704 4.452199 0.601733 C 1.017222 7.453009 7.721393 0.065772 C 2.276753 7.806560 8.061179 -0.194865 C 2.687541 9.154387 8.091160 0.122125 C 1.719116 10.074160 7.911274 -0.220886 C 0.380383 9.579731 7.663929 0.139467 C 4.089407 9.516065 8.448436 0.066948 C 5.134374 8.757489 7.885040 -0.165629 C 6.468635 8.982353 8.214833 -0.005130 C 6.741910 9.982047 9.146746 -0.123631 C 5.740928 10.796162 9.688905 0.000605 C 4.412967 10.544206 9.277914 -0.162957 C 7.563562 8.142501 7.539008 0.607465 C 6.054840 11.866296 10.698270 0.601712 C 2.569250 0.680009 11.016820 0.065795 C 1.309719 1.033560 10.677034 -0.194835 C 0.898931 2.381387 10.647053 0.122139 C 1.867356 3.301160 10.826939 -0.220867 C 3.206089 2.806731 11.074284 0.139480 C -0.502935 2.743065 10.289777 0.066935 C -1.547902 1.984489 10.853173 -0.165622 C -2.882163 2.209353 10.523380 -0.005113 C -3.155438 3.209047 9.591467 -0.123652 C -2.154456 4.023162 9.049308 0.000609 C -0.826495 3.771206 9.460299 -0.162944 C -3.977090 1.369501 11.199205 0.607440 C -2.468368 5.093296 8.039943 0.601727 N 6.328408 5.112260 5.050573 -0.218963 N 2.809216 11.885260 1.195498 -0.218924 N 0.033640 8.433740 7.441569 -0.218888 N 3.552832 1.660740 11.296644 -0.218908 O -0.745244 6.353074 5.540265 -0.506659 O 9.575384 5.036403 4.684553 -0.491220 O 11.296404 1.954688 1.055586 -0.491417 O 1.023716 0.681364 1.865077 -0.517933 O 9.882868 13.126074 0.705806 -0.506693 O -0.437760 11.809403 1.561518 -0.491130 O -2.158780 8.727688 5.190485 -0.491381 O 8.113908 7.454364 4.380994 -0.518016 O 7.107292 7.192926 6.951877 -0.506815 O -3.213336 8.509597 7.807589 -0.491069 O -4.934356 11.591312 11.436556 -0.491449 O 5.338332 12.864636 10.627065 -0.517894 O -3.520820 0.419926 11.786336 -0.506721 O 6.799808 1.736597 10.930624 -0.491100 O 8.520828 4.818312 7.301657 -0.491537 O -1.751860 6.091636 8.111148 -0.517863 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 8.160865 6.004671 5.741513 0.702464 74.657151 0.12975330E+04 0.37328254E+05 15.136314 12.325884 1.107807 2.246165 0.993406 43.651337 109.904184 0.484884 0.439085 -1.128032 -0.066191 -0.048814 -0.032608 0.088473 -0.139732 -0.092891 -0.068358 -0.097625 0.192591 -0.225945 0.109508 0.116437 18.811525 21.099680 -2.939147 0.113273 17.395274 -1.913027 17.939622 -0.002825 2 Cu 0.976759 12.777671 0.504558 0.702081 74.668964 0.12977968E+04 0.37338929E+05 15.140054 12.328869 1.106711 2.245771 0.993403 43.652102 109.922081 0.484708 0.439209 -1.127917 0.066258 -0.048850 0.032634 0.088552 0.140198 -0.093221 0.068578 -0.098062 0.193348 -0.226733 0.109905 0.116828 18.816261 21.105304 2.939699 0.113545 17.399537 1.913539 17.943942 0.000622 3 Cu -1.798817 7.541329 6.750629 0.701642 74.684723 0.12981034E+04 0.37351577E+05 15.145077 12.332597 1.105361 2.245286 0.993400 43.652686 109.944766 0.484479 0.439371 -1.127764 0.066386 0.048924 0.032682 0.088706 -0.140873 -0.093702 -0.068897 -0.098690 0.194446 -0.227876 0.110483 0.117393 18.823028 21.113127 -2.941236 0.113499 17.405706 -1.914411 17.950253 0.003931 4 Cu 5.385289 0.768329 11.987584 0.701880 74.677310 0.12979677E+04 0.37345712E+05 15.142284 12.330562 1.106074 2.245543 0.993402 43.653048 109.933325 0.484614 0.439272 -1.127857 -0.066299 0.048877 -0.032649 0.088603 0.140425 -0.093382 0.068687 -0.098277 0.193712 -0.227118 0.110097 0.117021 18.819199 21.108705 2.940250 0.113591 17.402224 1.913875 17.946670 -0.000858 5 H 5.574626 7.012764 4.821967 0.098715 1.218981 0.85978774E+01 0.85896269E+02 1.876297 1.703877 -1.162876 2.319901 0.995979 3.656916 10.309612 0.484180 1.266242 -0.711187 0.007729 0.048275 0.001797 0.048923 -0.003319 0.007173 -0.000885 -0.021969 -0.056262 -0.021362 0.000411 0.020951 1.986728 1.813188 0.498835 0.073165 2.603275 0.105112 1.543721 0.000001 6 H 3.460338 6.419449 4.207353 0.125948 1.141629 0.85370223E+01 0.83978396E+02 1.714224 1.641418 -1.002665 2.406047 0.998039 3.295428 8.815369 0.526116 1.183486 -0.733285 -0.024298 0.026056 -0.010155 0.037046 -0.003530 0.007978 -0.003639 -0.010372 -0.048502 -0.019221 0.003676 0.015545 1.725162 1.932095 -0.274671 0.134202 1.832660 -0.119904 1.410731 -0.000003 7 H 4.454841 2.541230 4.548389 0.132374 1.171487 0.85269919E+01 0.83503222E+02 1.718735 1.621231 -0.934734 2.441072 0.998690 3.218235 8.472362 0.541095 1.155914 -0.740728 -0.010153 -0.035843 0.001454 0.037282 0.001620 0.002357 -0.001525 -0.008382 -0.056738 -0.019226 0.005241 0.013985 1.749058 1.552618 0.191427 0.083081 2.299398 0.091258 1.395158 -0.000002 8 H 6.675163 3.316061 4.814472 0.081547 1.347957 0.97755325E+01 0.98355879E+02 1.845909 1.701283 -0.784457 2.491232 0.999251 3.328895 8.679417 0.548280 1.110310 -0.753551 0.037441 -0.023626 -0.004457 0.044496 -0.003526 0.001002 0.004818 0.003597 -0.049609 -0.017608 0.005276 0.012332 1.898564 2.206520 -0.534144 0.035850 2.050729 0.050381 1.438442 0.000001 9 H 1.439749 5.472584 5.231709 0.112876 1.134559 0.84231194E+01 0.83902359E+02 1.790327 1.688223 -1.346042 2.232251 0.994026 3.747311 10.624339 0.484604 1.268873 -0.709269 0.005512 0.028125 0.024183 0.037499 0.001971 0.003452 0.006340 0.000381 0.005569 -0.006227 -0.002321 0.008548 1.843963 1.750377 0.085366 0.039249 1.911800 0.535865 1.869713 -0.000001 10 H -1.278779 3.429847 3.068070 0.127404 1.154858 0.86887837E+01 0.85977409E+02 1.732327 1.657128 -1.166268 2.331397 0.996275 3.374178 9.097152 0.522271 1.185181 -0.731925 -0.040295 -0.005055 -0.014300 0.043055 0.003954 0.008105 0.002682 0.014179 -0.028075 -0.012287 -0.003409 0.015696 1.752662 2.151781 0.052464 0.167898 1.524210 0.222972 1.581994 0.000001 11 H 2.641187 2.431507 2.900675 0.114251 1.141771 0.84934084E+01 0.84454543E+02 1.782242 1.684632 -1.137078 2.332392 0.996324 3.600567 10.072623 0.491593 1.253024 -0.714230 0.024751 -0.023994 -0.010402 0.036007 -0.006981 -0.002766 0.007723 0.007949 -0.010245 -0.011125 -0.001348 0.012473 1.827693 1.949515 -0.317184 -0.135487 1.893900 0.389193 1.639663 0.000002 12 H 3.562998 0.239764 1.424104 0.098697 1.219011 0.85981219E+01 0.85899214E+02 1.876320 1.703895 -1.162894 2.319886 0.995979 3.656958 10.309718 0.484180 1.266233 -0.711189 -0.007733 0.048271 -0.001798 0.048920 0.003318 0.007173 0.000885 -0.021967 -0.056260 -0.021361 0.000412 0.020949 1.986755 1.813215 -0.498847 0.073168 2.603311 -0.105115 1.543738 -0.000000 13 H 5.677286 13.192449 2.038718 0.125925 1.141743 0.85380936E+01 0.83991441E+02 1.714322 1.641507 -1.002787 2.405972 0.998038 3.295621 8.815973 0.526109 1.183466 -0.733289 0.024296 0.026053 0.010156 0.037042 0.003528 0.007979 0.003639 -0.010371 -0.048506 -0.019222 0.003678 0.015544 1.725263 1.932215 0.274691 0.134214 1.832771 0.119912 1.410802 -0.000002 14 H 4.682783 9.314230 1.697682 0.132354 1.171579 0.85278622E+01 0.83514090E+02 1.718841 1.621327 -0.934796 2.441031 0.998690 3.218399 8.472984 0.541071 1.155933 -0.740723 0.010152 -0.035841 -0.001455 0.037279 -0.001620 0.002357 0.001525 -0.008381 -0.056738 -0.019226 0.005241 0.013985 1.749167 1.552714 -0.191445 0.083090 2.299552 -0.091266 1.395235 -0.000007 15 H 2.462461 10.089061 1.431599 0.081520 1.348100 0.97768291E+01 0.98372892E+02 1.846110 1.701452 -0.784490 2.491211 0.999251 3.329034 8.680158 0.548221 1.110383 -0.753533 -0.037442 -0.023620 0.004455 0.044493 0.003522 0.001004 -0.004818 0.003608 -0.049606 -0.017607 0.005277 0.012330 1.898777 2.206790 0.534234 0.035858 2.050967 -0.050389 1.438574 -0.000010 16 H 7.697875 12.245584 1.014362 0.112867 1.134630 0.84237585E+01 0.83910116E+02 1.790376 1.688267 -1.346074 2.232220 0.994026 3.747443 10.624718 0.484607 1.268842 -0.709275 -0.005518 0.028122 -0.024182 0.037497 -0.001972 0.003453 -0.006340 0.000381 0.005574 -0.006226 -0.002324 0.008549 1.844018 1.750428 -0.085367 0.039248 1.911857 -0.535889 1.869768 -0.000003 17 H 10.416403 10.202847 3.178001 0.127399 1.154715 0.86874200E+01 0.85960666E+02 1.732213 1.657023 -1.166118 2.331496 0.996276 3.373911 9.096303 0.522275 1.185216 -0.731918 0.040298 -0.005052 0.014302 0.043058 -0.003950 0.008104 -0.002686 0.014184 -0.028065 -0.012285 -0.003410 0.015695 1.752544 2.151635 -0.052461 0.167885 1.524109 -0.222943 1.581889 -0.000012 18 H 6.496437 9.204507 3.345396 0.114246 1.141826 0.84939429E+01 0.84461204E+02 1.782294 1.684681 -1.137127 2.332357 0.996324 3.600696 10.073071 0.491588 1.253017 -0.714231 -0.024753 -0.023989 0.010401 0.036005 0.006982 -0.002766 -0.007723 0.007953 -0.010241 -0.011126 -0.001348 0.012474 1.827746 1.949572 0.317190 -0.135487 1.893955 -0.389211 1.639710 -0.000003 19 H 0.787422 6.533236 7.670175 0.098686 1.218969 0.85977664E+01 0.85894731E+02 1.876278 1.703862 -1.162860 2.319904 0.995980 3.656895 10.309468 0.484184 1.266235 -0.711189 -0.007739 -0.048269 -0.001796 0.048918 -0.003316 0.007173 -0.000885 -0.021965 -0.056255 -0.021359 0.000413 0.020947 1.986708 1.813182 0.498831 0.073168 2.603234 0.105111 1.543708 -0.000003 20 H 2.901710 7.126551 8.284789 0.125903 1.141830 0.85389440E+01 0.84002149E+02 1.714428 1.641604 -1.002879 2.405917 0.998037 3.295802 8.816666 0.526085 1.183488 -0.733284 0.024292 -0.026052 0.010158 0.037041 -0.003526 0.007979 -0.003639 -0.010373 -0.048511 -0.019224 0.003680 0.015544 1.725371 1.932346 -0.274712 0.134227 1.832888 -0.119924 1.410880 -0.000001 21 H 1.907207 11.004770 7.943753 0.132322 1.171704 0.85290374E+01 0.83528776E+02 1.718994 1.621464 -0.934878 2.440985 0.998689 3.218589 8.473745 0.541034 1.155968 -0.740714 0.010149 0.035841 -0.001453 0.037279 0.001619 0.002357 -0.001523 -0.008380 -0.056742 -0.019227 0.005243 0.013984 1.749327 1.552851 0.191468 0.083103 2.299784 0.091280 1.395345 -0.000008 22 H -0.313115 10.229939 7.677670 0.081477 1.348175 0.97774827E+01 0.98380860E+02 1.846157 1.701494 -0.784592 2.491156 0.999251 3.329157 8.680467 0.548223 1.110363 -0.753538 -0.037443 0.023616 0.004454 0.044492 -0.003521 0.001003 0.004819 0.003608 -0.049609 -0.017609 0.005279 0.012329 1.898827 2.206857 -0.534250 0.035861 2.051017 0.050391 1.438606 -0.000022 23 H 4.922299 8.073416 7.260433 0.112852 1.134725 0.84246632E+01 0.83921424E+02 1.790471 1.688353 -1.346092 2.232189 0.994027 3.747669 10.625522 0.484597 1.268835 -0.709275 -0.005523 -0.028119 -0.024180 0.037495 0.001974 0.003453 0.006340 0.000380 0.005578 -0.006226 -0.002326 0.008552 1.844115 1.750532 0.085371 0.039248 1.911953 0.535923 1.869862 -0.000002 24 H 7.640827 10.116153 9.424072 0.127397 1.154689 0.86871926E+01 0.85958009E+02 1.732205 1.657016 -1.166066 2.331526 0.996276 3.373876 9.096241 0.522269 1.185237 -0.731914 0.040304 0.005045 0.014289 0.043059 0.003945 0.008097 0.002687 0.014192 -0.028086 -0.012287 -0.003407 0.015694 1.752536 2.151623 0.052460 0.167883 1.524103 0.222942 1.581882 -0.000013 25 H 3.720861 11.114493 9.591467 0.114249 1.141748 0.84932139E+01 0.84452297E+02 1.782236 1.684627 -1.137090 2.332393 0.996324 3.600549 10.072621 0.491586 1.253045 -0.714225 -0.024753 0.023993 0.010400 0.036008 -0.006980 -0.002766 0.007724 0.007948 -0.010250 -0.011125 -0.001348 0.012473 1.827686 1.949507 -0.317179 -0.135483 1.893892 0.389192 1.639659 -0.000003 26 H 2.799050 13.306236 11.068038 0.098702 1.218961 0.85976938E+01 0.85893872E+02 1.876272 1.703856 -1.162853 2.319912 0.995980 3.656874 10.309419 0.484185 1.266237 -0.711189 0.007734 -0.048272 0.001796 0.048920 0.003317 0.007174 0.000885 -0.021967 -0.056258 -0.021360 0.000412 0.020948 1.986703 1.813167 -0.498825 0.073165 2.603237 -0.105109 1.543704 0.000000 27 H 0.684762 0.353551 10.453424 0.125925 1.141708 0.85377774E+01 0.83987702E+02 1.714304 1.641490 -1.002749 2.405996 0.998038 3.295574 8.815865 0.526105 1.183485 -0.733285 -0.024295 -0.026055 -0.010158 0.037045 0.003528 0.007979 0.003640 -0.010371 -0.048507 -0.019223 0.003678 0.015545 1.725245 1.932192 0.274687 0.134211 1.832753 0.119912 1.410790 -0.000007 28 H 1.679265 4.231770 10.794460 0.132343 1.171624 0.85283023E+01 0.83519782E+02 1.718917 1.621395 -0.934817 2.441025 0.998690 3.218460 8.473316 0.541044 1.155970 -0.740714 -0.010151 0.035843 0.001452 0.037282 -0.001620 0.002357 0.001523 -0.008382 -0.056741 -0.019227 0.005241 0.013986 1.749246 1.552782 -0.191457 0.083096 2.299667 -0.091273 1.395289 0.000001 29 H 3.899587 3.456939 11.060543 0.081509 1.348194 0.97776892E+01 0.98384019E+02 1.846224 1.701549 -0.784533 2.491187 0.999251 3.329144 8.680643 0.548193 1.110412 -0.753526 0.037441 0.023618 -0.004456 0.044492 0.003521 0.001004 -0.004820 0.003609 -0.049608 -0.017609 0.005280 0.012329 1.898897 2.206941 0.534281 0.035863 2.051101 -0.050395 1.438650 0.000005 30 H -1.335827 1.300416 11.477780 0.112862 1.134653 0.84239763E+01 0.83912802E+02 1.790397 1.688285 -1.346077 2.232213 0.994026 3.747493 10.624882 0.484606 1.268837 -0.709276 0.005519 -0.028123 0.024180 0.037497 -0.001973 0.003453 -0.006339 0.000379 0.005575 -0.006225 -0.002325 0.008550 1.844039 1.750451 -0.085369 0.039249 1.911878 -0.535896 1.869788 -0.000002 31 H -4.054355 3.343153 9.314141 0.127403 1.154832 0.86885371E+01 0.85974349E+02 1.732303 1.657106 -1.166228 2.331422 0.996275 3.374135 9.097000 0.522274 1.185183 -0.731925 -0.040299 0.005046 -0.014290 0.043055 -0.003946 0.008101 -0.002680 0.014186 -0.028087 -0.012288 -0.003405 0.015693 1.752637 2.151751 -0.052460 0.167892 1.524189 -0.222965 1.581971 0.000001 32 H -0.134389 4.341493 9.146746 0.114253 1.141679 0.84925862E+01 0.84444651E+02 1.782186 1.684583 -1.137024 2.332437 0.996325 3.600419 10.072234 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12.061271 0.000011 68 C 5.740928 10.796162 9.688905 0.000605 42.461452 0.43430989E+03 0.10104638E+05 10.515042 6.867726 0.008055 2.008717 0.999172 26.815595 74.181552 0.646439 0.407247 -1.081092 -0.012820 -0.023314 -0.022738 0.034999 -0.007403 0.011889 -0.014839 -0.003242 -0.015956 -0.018084 -0.004920 0.023003 14.480000 12.236691 0.996032 1.831444 16.275998 10.269155 14.927310 -0.000004 69 C 4.412967 10.544206 9.277914 -0.162957 38.387384 0.46059337E+03 0.11015873E+05 9.978272 7.217277 0.030345 1.970892 0.999709 30.433080 89.030523 0.603871 0.424092 -1.056480 0.027150 -0.001493 -0.004090 0.027497 -0.027276 -0.019607 -0.020849 -0.009996 0.011149 -0.045908 0.018737 0.027171 12.315725 13.698802 3.011593 3.534214 12.465468 6.538395 10.782905 0.000023 70 C 7.563562 8.142501 7.539008 0.607465 22.075090 0.23232760E+03 0.47271539E+04 7.316551 5.430578 0.009992 2.069797 0.999585 21.847085 60.797280 0.632389 0.476017 -1.016761 0.034911 -0.037013 -0.017768 0.053893 0.011350 0.020042 -0.091379 -0.061602 0.191807 -0.085281 -0.043617 0.128899 8.918314 11.322881 -1.948857 -1.856202 8.480783 3.480553 6.951278 -0.000013 71 C 6.054840 11.866296 10.698270 0.601712 22.763321 0.23241122E+03 0.47321999E+04 7.503818 5.439264 -0.053881 2.050697 0.999538 21.851753 60.954510 0.630152 0.477369 -1.015413 0.014544 0.037852 0.025668 0.047991 0.049439 -0.082621 -0.062740 0.071895 -0.006759 -0.085798 -0.051874 0.137672 9.462991 7.190550 -0.263560 2.421001 11.138723 4.901594 10.059701 -0.000006 72 C 2.569250 0.680009 11.016820 0.065795 30.375067 0.36422106E+03 0.81987826E+04 8.538750 6.410167 0.146010 2.050003 0.999764 26.714897 75.349600 0.643157 0.423063 -1.059141 0.048560 0.055801 0.013989 0.075283 0.014322 -0.006175 0.005956 -0.059483 0.034634 -0.039838 0.011381 0.028457 10.085611 13.931960 -2.746217 2.596851 10.928108 -0.890226 5.396766 0.000024 73 C 1.309719 1.033560 10.677034 -0.194835 35.116335 0.43772905E+03 0.10291457E+05 9.245760 6.923202 0.215008 2.033340 0.999781 29.755154 85.080235 0.634446 0.410620 -1.069715 -0.006964 0.027267 -0.006407 0.028863 0.028723 0.000424 0.011419 -0.014969 -0.026190 -0.027815 -0.008194 0.036009 11.013962 15.690973 -4.180104 2.832449 11.702008 -1.092657 5.648904 0.000002 74 C 0.898931 2.381387 10.647053 0.122139 36.511371 0.39410239E+03 0.89997593E+04 9.682350 6.674633 -0.163184 1.962717 0.999196 25.996924 72.573579 0.632714 0.423913 -1.064289 -0.005697 -0.018270 0.002262 0.019271 -0.005195 -0.007689 -0.016704 0.008702 0.038613 -0.022715 0.000341 0.022374 12.445304 20.383382 -3.597778 3.685441 11.054383 -1.268059 5.898148 0.000017 75 C 1.867356 3.301160 10.826939 -0.220867 34.570230 0.45036535E+03 0.10638161E+05 9.090286 7.008579 0.236261 2.038975 0.999751 29.893545 84.995737 0.633984 0.409003 -1.073387 0.019468 0.002353 0.010927 0.022448 -0.022566 0.007580 -0.007931 -0.030706 -0.053240 -0.022094 -0.016072 0.038165 10.416288 15.308665 -1.298776 2.547341 10.508674 -0.644418 5.431524 0.000045 76 C 3.206089 2.806731 11.074284 0.139480 24.730439 0.27677757E+03 0.58088249E+04 7.319384 5.516578 0.307986 2.127272 0.999673 24.508874 66.438127 0.707797 0.412325 -1.067490 -0.031423 -0.037660 -0.002940 0.049136 0.030238 -0.016190 0.016127 0.026390 0.144065 -0.061578 0.008510 0.053068 8.416844 11.262957 -1.600411 1.646157 9.558482 -1.241911 4.429094 0.000013 77 C -0.502935 2.743065 10.289777 0.066935 40.768494 0.40489317E+03 0.92993705E+04 10.301227 6.706166 -0.103333 1.978687 0.999272 26.409901 73.693059 0.640256 0.416523 -1.070066 -0.001919 -0.001717 -0.002332 0.003474 0.000861 0.009712 0.008605 0.014720 -0.069656 -0.027487 0.005935 0.021551 13.679964 20.474673 -2.873521 2.650330 11.140757 -5.147308 9.424463 -0.000005 78 C -1.547902 1.984489 10.853173 -0.165622 38.659407 0.48220040E+03 0.11661785E+05 10.027607 7.391775 -0.026841 1.948503 0.999597 30.779736 90.451277 0.596029 0.424914 -1.056312 -0.013442 0.011518 -0.013957 0.022542 -0.011073 0.003255 0.004539 -0.068048 0.062750 -0.046468 0.018752 0.027717 11.992702 18.400579 1.945401 -1.250296 9.156931 -3.787659 8.420596 0.000051 79 C -2.882163 2.209353 10.523380 -0.005113 40.965649 0.43120502E+03 0.10013708E+05 10.241005 6.831300 0.051651 2.020000 0.999329 26.881202 74.276416 0.649891 0.405839 -1.082105 0.021262 0.015873 -0.020849 0.033744 -0.005584 0.011072 0.002028 -0.007040 -0.027035 -0.017072 0.004988 0.012085 13.653448 16.459758 4.253147 -3.267438 12.946446 -7.116008 11.554139 0.000001 80 C -3.155438 3.209047 9.591467 -0.123652 37.276674 0.44468689E+03 0.10525694E+05 9.765471 7.084664 -0.066507 1.945911 0.999453 29.763290 86.172950 0.611356 0.423268 -1.058672 0.021590 -0.010348 0.002736 0.024098 -0.017095 0.012036 0.034605 0.023291 -0.019015 -0.048753 0.020165 0.028588 12.100750 10.822016 2.341118 -1.467196 13.418438 -7.772971 12.061794 0.000051 81 C -2.154456 4.023162 9.049308 0.000609 42.461756 0.43430776E+03 0.10104620E+05 10.515285 6.867836 0.008016 2.008711 0.999172 26.815401 74.182163 0.646413 0.407262 -1.081078 0.012811 -0.023297 0.022742 0.034986 0.007405 0.011884 0.014853 -0.003267 -0.015987 -0.018096 -0.004919 0.023015 14.480407 12.236918 -0.996086 1.831521 16.276545 -10.269538 14.927760 -0.000047 82 C -0.826495 3.771206 9.460299 -0.162944 38.386212 0.46057693E+03 0.11015377E+05 9.978086 7.217157 0.030408 1.970925 0.999709 30.432347 89.027841 0.603876 0.424093 -1.056480 -0.027145 -0.001485 0.004090 0.027491 0.027276 -0.019602 0.020845 -0.010041 0.011135 -0.045904 0.018722 0.027181 12.315489 13.698522 -3.011615 3.534216 12.465238 -6.538262 10.782706 0.000032 83 C -3.977090 1.369501 11.199205 0.607440 22.075195 0.23233006E+03 0.47271882E+04 7.316441 5.430525 0.010069 2.069819 0.999585 21.846851 60.795343 0.632411 0.476003 -1.016775 -0.034944 -0.037003 0.017757 0.053904 -0.011351 0.020024 0.091403 -0.061577 0.191787 -0.085280 -0.043632 0.128912 8.918130 11.322456 1.948720 -1.856090 8.480726 -3.480555 6.951208 0.000001 84 C -2.468368 5.093296 8.039943 0.601727 22.763199 0.23240936E+03 0.47321783E+04 7.503917 5.439322 -0.053909 2.050692 0.999538 21.851975 60.956318 0.630132 0.477383 -1.015401 -0.014566 0.037831 -0.025669 0.047981 -0.049445 -0.082597 0.062746 0.071912 -0.006692 -0.085793 -0.051869 0.137661 9.463143 7.190599 0.263580 2.420965 11.138985 -4.901740 10.059846 -0.000002 85 N 6.328408 5.112260 5.050573 -0.218963 35.935266 0.46192550E+03 0.10821454E+05 9.099006 6.972969 0.146679 2.086755 0.998633 26.895036 72.608836 0.662365 0.394725 -1.098889 -0.144036 -0.016564 -0.021998 0.146644 -0.051495 -0.023296 -0.006885 -0.097100 0.122215 -0.095416 0.043773 0.051643 10.678749 13.006760 2.417154 2.859881 12.947656 1.613745 6.081831 0.000016 86 N 2.809216 11.885260 1.195498 -0.218924 35.932570 0.46188383E+03 0.10820213E+05 9.098510 6.972601 0.146852 2.086826 0.998634 26.893813 72.604200 0.662392 0.394719 -1.098895 0.144022 -0.016560 0.021995 0.146630 0.051496 -0.023297 0.006888 -0.097101 0.122214 -0.095418 0.043775 0.051643 10.678145 13.005875 -2.416945 2.859663 12.947074 -1.613647 6.081485 0.000002 87 N 0.033640 8.433740 7.441569 -0.218888 35.930838 0.46185402E+03 0.10819338E+05 9.098243 6.972365 0.147041 2.086900 0.998634 26.892846 72.600965 0.662405 0.394718 -1.098896 0.144006 0.016553 0.021990 0.146613 -0.051498 -0.023296 -0.006890 -0.097107 0.122215 -0.095421 0.043777 0.051643 10.677892 13.005676 2.416979 2.859628 12.946685 1.613618 6.081314 -0.000010 88 N 3.552832 1.660740 11.296644 -0.218908 35.932158 0.46187579E+03 0.10819981E+05 9.098459 6.972541 0.146885 2.086840 0.998634 26.893559 72.603447 0.662394 0.394719 -1.098895 -0.144013 0.016556 -0.021994 0.146621 0.051496 -0.023293 0.006887 -0.097102 0.122201 -0.095415 0.043771 0.051643 10.678111 13.005817 -2.416974 2.859659 12.947068 -1.613660 6.081448 0.000009 89 O -0.745244 6.353074 5.540265 -0.506659 35.376158 0.50971088E+03 0.12134700E+05 8.657399 7.056020 0.096243 2.082605 0.998220 27.236512 72.092501 0.702383 0.366292 -1.129191 -0.000223 0.012623 -0.015139 0.019713 0.006724 0.010760 -0.021398 -0.099956 0.131072 -0.073582 0.014710 0.058873 10.037131 8.314346 -1.009204 -0.771802 12.151517 5.114817 9.645531 0.000172 90 O 9.575384 5.036403 4.684553 -0.491220 31.019372 0.45236773E+03 0.10419972E+05 7.819828 6.548124 0.438186 2.199853 0.999103 26.477662 68.229333 0.748097 0.355446 -1.141308 0.001184 0.014711 -0.014235 0.020505 0.006373 -0.000152 -0.042571 0.053752 0.027776 -0.058671 0.021733 0.036939 8.894525 14.090979 -1.118260 -1.260171 6.323730 1.256397 6.268868 -0.000301 91 O 11.296404 1.954688 1.055586 -0.491417 32.122474 0.46710936E+03 0.10858699E+05 8.054233 6.682162 0.353889 2.169813 0.999047 26.680167 69.328794 0.735022 0.358465 -1.137580 -0.003592 -0.017922 0.013584 0.022773 0.032502 -0.001906 -0.030487 0.071153 0.105775 -0.073025 0.022801 0.050225 9.324942 9.181912 0.987562 4.318815 7.237541 2.845352 11.555374 -0.000015 92 O 1.023716 0.681364 1.865077 -0.517933 34.787450 0.50492027E+03 0.11991101E+05 8.556403 6.997187 0.170108 2.100055 0.998152 27.513114 72.711221 0.709275 0.363626 -1.131368 -0.019145 -0.000551 -0.002683 0.019340 -0.010099 -0.057532 -0.019107 -0.034623 -0.106546 -0.081726 0.037212 0.044514 10.022405 7.806566 -2.864425 -0.404083 14.231926 3.912090 8.028722 0.000021 93 O 9.882868 13.126074 0.705806 -0.506693 35.376137 0.50971510E+03 0.12134709E+05 8.656917 7.055689 0.096302 2.082617 0.998219 27.237932 72.093715 0.702460 0.366254 -1.129231 0.000132 0.012583 0.015175 0.019714 -0.006822 0.010853 0.021464 -0.100060 0.131176 -0.073688 0.014718 0.058970 10.036494 8.313876 1.009018 -0.771656 12.150712 -5.114387 9.644894 -0.000062 94 O -0.437760 11.809403 1.561518 -0.491130 31.013913 0.45226892E+03 0.10417170E+05 7.819187 6.547626 0.438240 2.199904 0.999104 26.474150 68.219464 0.748085 0.355469 -1.141284 -0.001156 0.014775 0.014187 0.020517 -0.006272 -0.000249 0.042463 0.053717 0.027751 -0.058544 0.021686 0.036858 8.893746 14.089733 1.118047 -1.259958 6.323181 -1.256216 6.268326 0.000050 95 O -2.158780 8.727688 5.190485 -0.491381 32.122570 0.46710688E+03 0.10858735E+05 8.054740 6.682521 0.353760 2.169784 0.999047 26.678515 69.327067 0.734933 0.358505 -1.137537 0.003591 -0.017995 -0.013549 0.022810 -0.032509 -0.001894 0.030333 0.070965 0.105829 -0.072899 0.022771 0.050128 9.325624 9.182538 -0.987742 4.319211 7.238057 -2.845696 11.556277 0.000174 96 O 8.113908 7.454364 4.380994 -0.518016 34.792015 0.50500400E+03 0.11993521E+05 8.556797 6.997498 0.170132 2.100033 0.998151 27.516267 72.719549 0.709304 0.363598 -1.131396 0.019087 -0.000500 0.002584 0.019268 0.010138 -0.057597 0.019240 -0.034562 -0.106829 -0.081865 0.037247 0.044619 10.022880 7.806913 2.864489 -0.404052 14.232582 -3.912330 8.029144 -0.000267 97 O 7.107292 7.192926 6.951877 -0.506815 35.382302 0.50982621E+03 0.12137910E+05 8.657421 7.056081 0.096345 2.082594 0.998217 27.241921 72.103884 0.702503 0.366215 -1.129270 -0.000043 -0.012525 0.015240 0.019727 0.006953 0.010992 -0.021555 -0.100224 0.131293 -0.073841 0.014737 0.059104 10.037106 8.314540 -1.009140 -0.771748 12.151364 5.114684 9.645415 -0.000280 98 O -3.213336 8.509597 7.807589 -0.491069 31.014438 0.45227122E+03 0.10417391E+05 7.820018 6.548215 0.438024 2.199855 0.999104 26.471529 68.216584 0.747942 0.355532 -1.141218 -0.001126 -0.014855 0.014136 0.020537 0.006102 -0.000406 -0.042285 0.053679 0.027637 -0.058339 0.021631 0.036708 8.894853 14.091699 -1.118423 -1.260314 6.323870 1.256415 6.268989 0.000176 99 O -4.934356 11.591312 11.436556 -0.491449 32.123023 0.46712053E+03 0.10858977E+05 8.054101 6.682071 0.353927 2.169815 0.999046 26.681238 69.330661 0.735058 0.358447 -1.137600 0.003602 0.017868 -0.013611 0.022748 0.032499 -0.001914 -0.030558 0.071243 0.105729 -0.073081 0.022815 0.050267 9.324764 9.181791 0.987520 4.318723 7.237395 2.845245 11.555105 0.000014 100 O 5.338332 12.864636 10.627065 -0.517894 34.786240 0.50489650E+03 0.11990438E+05 8.556401 6.997170 0.170058 2.100051 0.998153 27.511885 72.708512 0.709251 0.363642 -1.131352 0.019170 0.000567 0.002728 0.019372 -0.010077 -0.057497 -0.019033 -0.034656 -0.106420 -0.081654 0.037198 0.044456 10.022427 7.806518 -2.864387 -0.404095 14.232015 3.912161 8.028749 -0.000015 101 O -3.520820 0.419926 11.786336 -0.506721 35.376752 0.50972766E+03 0.12135032E+05 8.656813 7.055623 0.096365 2.082631 0.998219 27.238786 72.095068 0.702489 0.366238 -1.129248 -0.000074 -0.012569 -0.015199 0.019723 -0.006870 0.010896 0.021499 -0.100110 0.131222 -0.073738 0.014719 0.059018 10.036355 8.313812 1.008953 -0.771609 12.150509 -5.114280 9.644745 0.000050 102 O 6.799808 1.736597 10.930624 -0.491100 31.013195 0.45225403E+03 0.10416780E+05 7.819269 6.547672 0.438176 2.199894 0.999104 26.473019 68.217223 0.748053 0.355486 -1.141267 0.001147 -0.014810 -0.014163 0.020524 -0.006218 -0.000303 0.042406 0.053706 0.027715 -0.058478 0.021667 0.036811 8.893882 14.089990 1.118131 -1.260042 6.323261 -1.256244 6.268396 -0.000054 103 O 8.520828 4.818312 7.301657 -0.491537 32.128180 0.46721404E+03 0.10861645E+05 8.054666 6.682511 0.353876 2.169768 0.999045 26.684566 69.339861 0.735075 0.358422 -1.137624 -0.003615 0.017772 0.013659 0.022704 -0.032493 -0.001917 0.030698 0.071431 0.105666 -0.073202 0.022855 0.050347 9.325458 9.182418 -0.987615 4.319043 7.237975 -2.845561 11.555980 -0.000268 104 O -1.751860 6.091636 8.111148 -0.517863 34.787167 0.50490800E+03 0.11990904E+05 8.557088 6.997662 0.169953 2.100028 0.998153 27.510330 72.707457 0.709155 0.363685 -1.131307 -0.019212 0.000610 -0.002803 0.019425 0.010034 -0.057428 0.018888 -0.034727 -0.106178 -0.081515 0.037172 0.044343 10.023326 7.807096 2.864613 -0.404154 14.233382 -3.912694 8.029499 0.000184 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000823 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= 127059 The rms potential error without charges in kcal/mol is= 3.58738 The rms potential error with partial charges in kcal/mol is= 0.71576 The RRMSE value at monopole order= 0.19952 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71534 The RRMSE value at monopole order with cloud penetration is= 0.19940 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54467 The RRMSE value at dipole order= 0.15183 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53576 The RRMSE value at dipole order with cloud penetration= 0.14934 ****************************************************** 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.