216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.953000 0.000000 0.000000 }, { -3.399275 19.517189 0.000000 }, { 0.000000 0.000000 23.056000 }] Pr 10.182718 1.948011 14.897634 2.157099 Pr -1.266081 16.634500 19.710113 2.042980 Pr 4.547145 7.810584 3.369634 2.157074 Pr 1.643669 12.641283 8.182113 2.042995 Pr -2.628993 17.569178 8.158366 2.157103 Pr 8.819806 2.882689 3.345887 2.042947 Pr 3.006580 11.706605 19.686366 2.157077 Pr 5.910056 6.875906 14.873887 2.042988 Cu 9.627790 1.952695 18.965404 0.725831 Cu -0.718771 16.540232 15.638885 0.800381 Cu 5.102073 7.805900 7.437404 0.725814 Cu 1.096358 12.735551 4.110885 0.800376 Cu -2.074065 17.564494 4.090596 0.725811 Cu 8.272496 2.976957 7.417115 0.800365 Cu 2.451652 11.711289 15.618596 0.725813 Cu 6.457367 6.781638 18.945115 0.800374 H 5.403932 14.754995 18.311075 0.126687 H 3.617145 18.379337 16.037754 0.146879 H 3.115837 18.716984 9.618963 0.128480 H 3.632417 3.739493 16.150728 0.121925 H 5.263634 0.140524 18.555469 0.120890 H 5.926655 14.520789 6.783075 0.126688 H 7.713442 10.896447 4.509754 0.146882 H 8.214751 10.558799 21.146963 0.128478 H 0.144445 6.019101 4.622728 0.121926 H -1.486771 9.618071 7.027469 0.120885 H 2.149793 4.762194 4.744925 0.126686 H 3.936580 1.137852 7.018246 0.146880 H 4.437888 0.800205 13.437037 0.128478 H 3.921308 15.777696 6.905272 0.121923 H 2.290091 19.376665 4.500531 0.120884 H 1.627070 4.996400 16.272925 0.126686 H -0.159717 8.620742 18.546246 0.146881 H -0.661026 8.958390 1.909037 0.128480 H 7.409280 13.498088 18.433272 0.121924 H 9.040496 9.899118 16.028531 0.120883 C 5.089797 17.828952 17.310445 -0.007136 C 5.639264 16.724279 17.988291 -0.042291 C 5.055473 15.479083 17.843038 -0.128106 C 3.957341 15.287814 17.008411 -0.068989 C 3.417317 16.388584 16.328259 0.024242 C 3.981958 17.649394 16.485040 -0.126028 C 5.598880 19.226383 17.527171 0.669729 C 6.938214 16.831624 18.726083 0.613138 C 3.447654 13.900142 16.805518 0.652690 C 2.149035 16.281239 15.525910 0.584868 C 6.870439 -0.029276 11.442693 0.016021 C 6.250611 0.460606 12.600104 -0.031486 C 2.699735 19.037066 10.386728 -0.099405 C 4.964927 19.357148 11.302051 0.550788 C 7.031634 1.032459 13.736765 0.627066 C 5.510749 2.117615 18.239602 0.016376 C 5.012875 3.202771 17.515643 -0.046006 C 3.946242 3.019309 16.646432 -0.113996 C 3.339866 1.778016 16.505790 -0.006839 C 3.837173 0.677246 17.225138 -0.022123 C 4.925788 0.866563 18.082821 -0.137959 C 6.744888 2.182022 19.108813 0.601538 C 5.528190 4.602153 17.734675 0.660583 C 2.038045 1.674575 15.747248 0.605131 C -0.080551 18.806763 17.040690 0.687767 C 6.240791 11.446831 5.782445 -0.007134 C 5.691324 12.551504 6.460291 -0.042289 C 6.275114 13.796701 6.315038 -0.128104 C 7.373246 13.987969 5.480411 -0.068985 C 7.913271 12.887200 4.800259 0.024243 C 7.348629 11.626389 4.957040 -0.126025 C 5.731708 10.049401 5.999171 0.669729 C 4.392374 12.444160 7.198083 0.613140 C 7.882934 15.375641 5.277518 0.652690 C -1.771448 12.994544 3.997910 0.584866 C 7.859423 9.787870 22.970693 0.016019 C 8.479251 9.297989 1.072104 -0.031487 C 8.630853 10.238717 21.914728 -0.099401 C 6.365660 9.918635 22.830051 0.550780 C 7.698229 8.726135 2.208765 0.627067 C 9.219113 7.640979 6.711602 0.016368 C 9.716988 6.555824 5.987643 -0.046006 C -0.169380 6.739285 5.118432 -0.113994 C 0.436997 7.980579 4.977790 -0.006838 C -0.060311 9.081348 5.697138 -0.022124 C -1.148925 8.892031 6.554821 -0.137960 C 7.984975 7.576573 7.580813 0.601537 C 9.201673 5.156441 6.206675 0.660581 C 1.738817 8.084020 4.219248 0.605131 C 0.458139 10.469020 5.512690 0.687765 C 2.463928 1.688237 5.745555 -0.007134 C 1.914461 2.792910 5.067709 -0.042292 C 2.498252 4.038106 5.212962 -0.128105 C 3.596384 4.229375 6.047589 -0.068987 C 4.136408 3.128605 6.727741 0.024238 C 3.571767 1.867795 6.570960 -0.126025 C 1.954845 0.290806 5.528829 0.669728 C 0.615511 2.685565 4.329917 0.613137 C 4.106071 5.617047 6.250482 0.652689 C 5.404690 3.235950 7.530090 0.584868 C 4.082561 0.029276 11.613307 0.016022 C 1.303114 19.056583 10.455896 -0.031487 C 4.853990 0.480123 12.669272 -0.099404 C 2.588798 0.160041 11.753949 0.550784 C 0.522091 18.484730 9.319235 0.627067 C 2.042976 17.399574 4.816398 0.016366 C 2.540850 16.314418 5.540357 -0.046006 C 3.607483 16.497880 6.409568 -0.113997 C 4.213859 17.739173 6.550210 -0.006839 C 3.716552 18.839943 5.830862 -0.022124 C 2.627937 18.650626 4.973179 -0.137956 C 0.808837 17.335167 3.947187 0.601537 C 2.025535 14.915036 5.321325 0.660581 C 5.515680 17.842614 7.308752 0.605132 C 7.634276 0.710426 6.015310 0.687765 C 1.312934 8.070358 17.273555 -0.007135 C 1.862401 6.965685 16.595709 -0.042289 C 1.278611 5.720488 16.740962 -0.128104 C 0.180479 5.529220 17.575589 -0.068984 C -0.359546 6.629989 18.255741 0.024246 C 0.205096 7.890800 18.098960 -0.126023 C 1.822017 9.467788 17.056829 0.669730 C 3.161351 7.073029 15.857917 0.613139 C -0.329209 4.141548 17.778482 0.652693 C 9.325173 6.522645 19.058090 0.584867 C -0.305698 9.729319 0.085307 0.016021 C -0.925526 10.219200 21.983896 -0.031491 C -1.077128 9.278472 1.141272 -0.099404 C 1.188065 9.598554 0.225949 0.550785 C -0.144504 10.791054 20.847235 0.627068 C -1.665388 11.876210 16.344398 0.016366 C -2.163263 12.961365 17.068357 -0.046007 C 7.723105 12.777904 17.937568 -0.113995 C 7.116728 11.536610 18.078210 -0.006839 C 7.614036 10.435841 17.358862 -0.022124 C 8.702650 10.625158 16.501179 -0.137960 C -0.431250 11.940616 15.475187 0.601537 C -1.647948 14.360748 16.849325 0.660581 C 5.814908 11.433169 18.836752 0.605131 C 7.095586 9.048169 17.543310 0.687763 O 9.280729 0.407324 16.539913 -0.673924 O 9.046747 0.096805 18.731386 -0.535361 O 7.828958 17.591038 18.243752 -0.590510 O 7.149231 16.123150 19.733861 -0.634132 O 3.489455 13.113014 17.776407 -0.743512 O 3.048444 13.582402 15.649952 -0.480578 O 1.113162 16.002924 16.194996 -0.573300 O 2.179212 16.554480 14.320312 -0.516854 O 8.962837 0.735798 10.617519 -0.473683 O 5.541436 18.367627 11.801675 -0.449894 O 8.278160 1.151514 13.607651 -0.767073 O 6.389447 1.374010 14.742006 -0.593176 O 7.796027 2.573927 18.536332 -0.532731 O 6.683212 1.787775 20.273141 -0.591362 O 5.873620 4.914233 18.906842 -0.473508 O 5.528364 5.399821 16.777160 -0.730641 O 1.831598 2.369387 14.725406 -0.640202 O 1.138418 0.928433 16.242260 -0.635380 O -0.305338 18.116440 18.063454 -0.750853 O -0.188380 18.400806 15.852383 -0.464027 O 5.449134 9.351271 5.011913 -0.673920 O 5.683115 9.661789 7.203386 -0.535356 O 3.501630 11.684746 6.715752 -0.590507 O 4.181356 13.152634 8.205861 -0.634129 O 7.841132 16.162770 6.248407 -0.743514 O -2.670857 15.693381 4.121952 -0.480576 O -0.735574 13.272860 4.666996 -0.573297 O -1.801624 12.721304 2.792312 -0.516836 O 5.767025 9.022796 22.145519 -0.473677 O 5.789151 10.908157 0.273675 -0.449891 O 6.451702 8.607080 2.079651 -0.767072 O 8.340416 8.384584 3.214006 -0.593171 O 6.933836 7.184668 7.008332 -0.532719 O 8.046650 7.970820 8.745141 -0.591376 O 8.856243 4.844361 7.378842 -0.473509 O 9.201498 4.358774 5.249160 -0.730636 O 1.945265 7.389208 3.197406 -0.640200 O 2.638445 8.830162 4.714260 -0.635385 O 0.682926 11.159343 6.535454 -0.750854 O 0.565968 10.874978 4.324383 -0.464027 O -1.727004 19.109865 6.516087 -0.673922 O -1.493022 19.420384 4.324614 -0.535355 O -0.275233 1.926151 4.812248 -0.590511 O 0.404494 3.394039 3.322139 -0.634133 O 4.064270 6.404175 5.279593 -0.743513 O 4.505281 5.934787 7.406048 -0.480578 O 6.440563 3.514265 6.861004 -0.573294 O 5.374513 2.962709 8.735688 -0.516843 O -1.409112 18.781391 12.438481 -0.473677 O 2.012289 1.149562 11.254325 -0.449897 O -0.724435 18.365675 9.448349 -0.767075 O 1.164278 18.143179 8.313994 -0.593175 O -0.242302 16.943262 4.519668 -0.532721 O 0.870513 17.729414 2.782859 -0.591380 O 1.680105 14.602956 4.149158 -0.473510 O 2.025361 14.117368 6.278840 -0.730643 O 5.722127 17.147802 8.330594 -0.640204 O 6.415307 18.588756 6.813740 -0.635382 O 7.859063 1.400749 4.992546 -0.750847 O 7.742105 1.116383 7.203617 -0.464027 O 2.104591 10.165918 18.044087 -0.673919 O 1.870610 9.855400 15.852614 -0.535355 O 4.052095 7.832443 16.340248 -0.590505 O 3.372369 6.364555 14.850139 -0.634129 O -0.287407 3.354419 16.807593 -0.743517 O 10.224582 3.823808 18.934048 -0.480579 O 8.289299 6.244329 18.389004 -0.573306 O 9.355349 6.795885 20.263688 -0.516850 O 1.786700 10.494393 0.910481 -0.473685 O 1.764574 8.609032 22.782325 -0.449896 O 1.102023 10.910109 20.976349 -0.767071 O -0.786691 11.132605 19.841994 -0.593166 O 0.619889 12.332521 16.047668 -0.532715 O -0.492925 11.546369 14.310859 -0.591377 O -1.302518 14.672828 15.677158 -0.473512 O -1.647773 15.158415 17.806840 -0.730638 O 5.608460 12.127981 19.858594 -0.640204 O 4.915280 10.687027 18.341740 -0.635386 O 6.870799 8.357846 16.520546 -0.750855 O 6.987757 8.642211 18.731617 -0.464024 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 Pr 10.182718 1.948011 14.897634 2.157099 125.273052 0.28745500E+04 0.96971535E+05 16.326420 14.154946 2.730314 2.502232 0.999098 85.188243 204.063537 0.694630 0.261383 -1.336124 -0.004528 -0.082398 0.012020 0.083394 -0.071733 -0.149617 0.065170 -0.371843 0.238452 -0.290940 0.058299 0.232641 18.935534 24.667798 4.227285 5.914797 14.426504 3.147764 17.712301 -0.000703 2 Pr -1.266081 16.634500 19.710113 2.042980 120.978675 0.31579824E+04 0.10968739E+06 16.010543 15.066470 2.237488 2.340164 0.999911 89.554930 221.745927 0.654206 0.269553 -1.318386 -0.025599 0.015937 -0.055804 0.063430 -0.016060 -0.087135 0.112771 -0.278083 0.246241 -0.207520 -0.008734 0.216254 16.420546 16.796106 1.471586 0.939556 15.484094 -0.869704 16.981438 -0.002813 3 Pr 4.547145 7.810584 3.369634 2.157074 125.273393 0.28745597E+04 0.96971953E+05 16.326461 14.154981 2.730295 2.502226 0.999098 85.188255 204.063725 0.694629 0.261384 -1.336124 0.004525 0.082392 0.012012 0.083386 -0.071735 0.149618 -0.065167 -0.371851 0.238454 -0.290944 0.058304 0.232641 18.935584 24.667870 4.227291 -5.914815 14.426547 -3.147757 17.712334 -0.000701 4 Pr 1.643669 12.641283 8.182113 2.042995 120.975917 0.31578889E+04 0.10968327E+06 16.010236 15.066187 2.237562 2.340185 0.999911 89.554591 221.743846 0.654216 0.269551 -1.318389 0.025596 -0.015940 -0.055801 0.063428 -0.016063 0.087125 -0.112774 -0.278066 0.246252 -0.207507 -0.008745 0.216252 16.420225 16.795767 1.471552 -0.939542 15.483805 0.869661 16.981104 -0.002667 5 Pr -2.628993 17.569178 8.158366 2.157103 125.272404 0.28745325E+04 0.96970788E+05 16.326351 14.154891 2.730326 2.502235 0.999098 85.188190 204.063185 0.694633 0.261383 -1.336125 0.004526 0.082398 -0.012017 0.083393 -0.071734 -0.149618 0.065171 -0.371846 0.238454 -0.290942 0.058299 0.232643 18.935448 24.667677 4.227243 5.914770 14.426434 3.147740 17.712234 -0.000727 6 Pr 8.819806 2.882689 3.345887 2.042947 120.980097 0.31580319E+04 0.10968957E+06 16.010713 15.066630 2.237478 2.340162 0.999911 89.554970 221.746720 0.654200 0.269555 -1.318384 0.025596 -0.015939 0.055798 0.063424 -0.016067 -0.087135 0.112775 -0.278076 0.246223 -0.207513 -0.008743 0.216256 16.420721 16.796323 1.471599 0.939583 15.484240 -0.869710 16.981599 -0.002596 7 Pr 3.006580 11.706605 19.686366 2.157077 125.272671 0.28745407E+04 0.96971145E+05 16.326389 14.154927 2.730301 2.502229 0.999098 85.188147 204.063242 0.694631 0.261383 -1.336124 -0.004527 -0.082394 -0.012014 0.083389 -0.071736 0.149616 -0.065169 -0.371844 0.238448 -0.290940 0.058299 0.232640 18.935487 24.667720 4.227260 -5.914770 14.426480 -3.147739 17.712260 -0.000785 8 Pr 5.910056 6.875906 14.873887 2.042988 120.978348 0.31579707E+04 0.10968687E+06 16.010504 15.066432 2.237530 2.340176 0.999911 89.554889 221.745639 0.654208 0.269553 -1.318387 -0.025597 0.015940 0.055802 0.063429 -0.016059 0.087127 -0.112774 -0.278072 0.246250 -0.207511 -0.008741 0.216252 16.420505 16.796059 1.471587 -0.939556 15.484063 0.869687 16.981393 -0.002559 9 Cu 9.627790 1.952695 18.965404 0.725831 65.972496 0.12360971E+04 0.35825304E+05 15.064774 12.891765 0.215300 1.947584 0.998522 45.745228 123.221287 0.419146 0.504201 -1.068620 -0.042207 0.015675 -0.031909 0.055184 0.020136 -0.027124 0.013283 -0.076527 -0.377097 -0.131632 0.025360 0.106272 17.420857 17.004048 4.373189 0.526532 25.839738 1.694900 9.418783 0.551954 10 Cu -0.718771 16.540232 15.638885 0.800381 55.999362 0.10043556E+04 0.27453306E+05 13.233624 11.379138 0.514292 2.074590 0.998261 42.252291 108.153037 0.463486 0.483462 -1.087107 0.016300 0.001827 -0.031455 0.035475 0.001800 0.031920 -0.017465 -0.049117 -0.244405 -0.092860 0.025434 0.067426 15.568424 15.092652 4.144648 -0.299704 23.144032 -1.472889 8.468589 0.570343 11 Cu 5.102073 7.805900 7.437404 0.725814 65.973224 0.12361139E+04 0.35825871E+05 15.064754 12.891744 0.215340 1.947588 0.998522 45.746005 123.223069 0.419152 0.504192 -1.068626 0.042231 -0.015684 -0.031906 0.055204 0.020154 0.027127 -0.013286 -0.076573 -0.377002 -0.131604 0.025320 0.106284 17.420842 17.003994 4.373195 -0.526531 25.839760 -1.694912 9.418772 0.551944 12 Cu 1.096358 12.735551 4.110885 0.800376 56.000340 0.10043754E+04 0.27453979E+05 13.233752 11.379228 0.514315 2.074592 0.998261 42.252739 108.154412 0.463485 0.483460 -1.087108 -0.016312 -0.001824 -0.031454 0.035479 0.001807 -0.031918 0.017466 -0.049139 -0.244393 -0.092857 0.025422 0.067435 15.568603 15.092787 4.144711 0.299707 23.144360 1.472925 8.468664 0.570309 13 Cu -2.074065 17.564494 4.090596 0.725811 65.976082 0.12361779E+04 0.35828198E+05 15.065163 12.892061 0.215355 1.947583 0.998522 45.747057 123.226828 0.419148 0.504191 -1.068626 0.042299 -0.015704 0.031904 0.055260 0.020190 -0.027152 0.013287 -0.076676 -0.376719 -0.131527 0.025227 0.106299 17.421345 17.004444 4.373370 0.526538 25.840591 1.694959 9.419001 0.551866 14 Cu 8.272496 2.976957 7.417115 0.800365 56.001506 0.10044019E+04 0.27454886E+05 13.233919 11.379368 0.514295 2.074580 0.998261 42.253247 108.156091 0.463483 0.483459 -1.087109 -0.016346 -0.001813 0.031455 0.035495 0.001823 0.031900 -0.017460 -0.049188 -0.244232 -0.092802 0.025372 0.067431 15.568802 15.092970 4.144786 -0.299724 23.144668 -1.472941 8.468767 0.570386 15 Cu 2.451652 11.711289 15.618596 0.725813 65.973309 0.12361158E+04 0.35825962E+05 15.064837 12.891813 0.215312 1.947583 0.998522 45.745752 123.222715 0.419148 0.504197 -1.068623 -0.042223 0.015681 0.031905 0.055196 0.020147 0.027128 -0.013284 -0.076556 -0.376999 -0.131603 0.025330 0.106273 17.420937 17.004082 4.373227 -0.526532 25.839909 -1.694926 9.418821 0.551884 16 Cu 6.457367 6.781638 18.945115 0.800374 55.999305 0.10043549E+04 0.27453290E+05 13.233645 11.379159 0.514274 2.074585 0.998261 42.252172 108.152866 0.463484 0.483464 -1.087106 0.016286 0.001833 0.031457 0.035470 0.001793 -0.031930 0.017469 -0.049096 -0.244483 -0.092887 0.025457 0.067430 15.568446 15.092687 4.144634 0.299702 23.144045 1.472898 8.468607 0.570247 17 H 5.403932 14.754995 18.311075 0.126687 1.029781 0.73672882E+01 0.71980318E+02 1.785070 1.662086 -1.302354 2.275979 0.993644 3.704536 10.894188 0.445830 1.406147 -0.681571 0.014926 -0.029801 0.020555 0.039159 -0.001811 0.010336 -0.001714 -0.010896 -0.003174 -0.013508 0.004160 0.009348 1.867797 1.750153 -0.307184 0.252912 2.305543 -0.372801 1.547694 0.000005 18 H 3.617145 18.379337 16.037754 0.146879 0.825989 0.57701473E+01 0.53086710E+02 1.552409 1.481511 -1.067541 2.404991 0.997116 3.386574 9.695043 0.466716 1.426443 -0.678473 -0.014015 0.031041 -0.025459 0.042522 -0.001251 0.006092 -0.004393 -0.002583 -0.009226 -0.008455 0.000605 0.007851 1.597619 1.462854 -0.212884 0.205097 1.867969 -0.319853 1.462033 -0.000005 19 H 3.115837 18.716984 9.618963 0.128480 0.989737 0.70737907E+01 0.68291425E+02 1.728455 1.622566 -1.126847 2.359881 0.995861 3.597993 10.456422 0.454578 1.395674 -0.684071 0.020525 -0.010958 -0.033536 0.040817 -0.005811 -0.009207 0.003878 0.009979 0.003299 -0.008245 -0.006289 0.014533 1.795940 1.709523 -0.122797 -0.304430 1.434794 0.306991 2.243504 -0.000465 20 H 3.632417 3.739493 16.150728 0.121925 1.012583 0.73726036E+01 0.71973806E+02 1.757323 1.656899 -1.262562 2.290281 0.993999 3.705624 10.857726 0.449314 1.396377 -0.683438 -0.011757 0.027519 -0.024172 0.038468 -0.003665 0.008014 -0.002963 -0.012389 -0.003379 -0.011778 0.001228 0.010550 1.807173 1.687794 -0.260130 0.191549 2.212513 -0.231659 1.521211 0.000000 21 H 5.263634 0.140524 18.555469 0.120890 1.243089 0.97974966E+01 0.10165242E+03 1.955980 1.869899 -1.119237 2.355897 0.996141 3.664297 10.706317 0.441114 1.338296 -0.697809 0.017972 -0.028742 0.018675 0.038702 -0.003395 0.011028 -0.005705 -0.009448 -0.021935 -0.015927 0.001812 0.014115 1.982089 1.843318 -0.207340 0.239410 2.338967 -0.307497 1.763982 -0.000064 22 H 5.926655 14.520789 6.783075 0.126688 1.029780 0.73672869E+01 0.71980305E+02 1.785070 1.662086 -1.302358 2.275978 0.993644 3.704536 10.894189 0.445830 1.406147 -0.681571 -0.014926 0.029801 0.020555 0.039159 -0.001811 -0.010336 0.001714 -0.010897 -0.003173 -0.013508 0.004161 0.009347 1.867796 1.750153 -0.307184 -0.252912 2.305542 0.372801 1.547693 0.000014 23 H 7.713442 10.896447 4.509754 0.146882 0.825987 0.57701303E+01 0.53086527E+02 1.552408 1.481510 -1.067545 2.404990 0.997116 3.386570 9.695036 0.466716 1.426444 -0.678473 0.014015 -0.031041 -0.025459 0.042522 -0.001251 -0.006092 0.004393 -0.002583 -0.009226 -0.008455 0.000605 0.007851 1.597617 1.462852 -0.212883 -0.205097 1.867967 0.319853 1.462032 -0.000000 24 H 8.214751 10.558799 21.146963 0.128478 0.989736 0.70737815E+01 0.68291322E+02 1.728456 1.622567 -1.126855 2.359878 0.995861 3.597990 10.456416 0.454577 1.395677 -0.684071 -0.020525 0.010959 -0.033536 0.040818 -0.005811 0.009207 -0.003878 0.009978 0.003299 -0.008244 -0.006289 0.014533 1.795941 1.709523 -0.122797 0.304431 1.434795 -0.306991 2.243505 -0.000476 25 H 0.144445 6.019101 4.622728 0.121926 1.012569 0.73724715E+01 0.71972196E+02 1.757309 1.656886 -1.262554 2.290288 0.993999 3.705589 10.857600 0.449315 1.396379 -0.683438 0.011758 -0.027519 -0.024172 0.038469 -0.003665 -0.008014 0.002963 -0.012389 -0.003377 -0.011777 0.001228 0.010550 1.807157 1.687779 -0.260127 -0.191547 2.212493 0.231657 1.521199 0.000005 26 H -1.486771 9.618071 7.027469 0.120885 1.243092 0.97975199E+01 0.10165272E+03 1.955984 1.869902 -1.119243 2.355894 0.996141 3.664299 10.706325 0.441114 1.338298 -0.697809 -0.017971 0.028742 0.018675 0.038702 -0.003395 -0.011028 0.005705 -0.009447 -0.021936 -0.015927 0.001813 0.014115 1.982093 1.843322 -0.207341 -0.239411 2.338973 0.307499 1.763986 -0.000041 27 H 2.149793 4.762194 4.744925 0.126686 1.029775 0.73672475E+01 0.71979880E+02 1.785072 1.662087 -1.302348 2.275983 0.993644 3.704531 10.894199 0.445827 1.406157 -0.681570 -0.014926 0.029801 -0.020555 0.039159 -0.001811 0.010336 -0.001715 -0.010897 -0.003174 -0.013508 0.004160 0.009348 1.867798 1.750155 -0.307184 0.252912 2.305545 -0.372801 1.547694 0.000022 28 H 3.936580 1.137852 7.018246 0.146880 0.825987 0.57701290E+01 0.53086495E+02 1.552407 1.481509 -1.067537 2.404993 0.997116 3.386566 9.695013 0.466717 1.426442 -0.678473 0.014015 -0.031041 0.025459 0.042522 -0.001251 0.006092 -0.004393 -0.002583 -0.009226 -0.008455 0.000605 0.007851 1.597616 1.462851 -0.212884 0.205097 1.867965 -0.319853 1.462031 0.000005 29 H 4.437888 0.800205 13.437037 0.128478 0.989738 0.70737976E+01 0.68291501E+02 1.728456 1.622567 -1.126846 2.359881 0.995861 3.597994 10.456422 0.454578 1.395674 -0.684071 -0.020525 0.010958 0.033536 0.040817 -0.005811 -0.009207 0.003878 0.009978 0.003300 -0.008245 -0.006289 0.014533 1.795941 1.709524 -0.122797 -0.304431 1.434795 0.306992 2.243505 -0.000466 30 H 3.921308 15.777696 6.905272 0.121923 1.012581 0.73725833E+01 0.71973561E+02 1.757322 1.656898 -1.262560 2.290283 0.993999 3.705618 10.857706 0.449314 1.396378 -0.683438 0.011758 -0.027519 0.024172 0.038468 -0.003665 0.008014 -0.002963 -0.012389 -0.003378 -0.011778 0.001228 0.010550 1.807171 1.687792 -0.260130 0.191549 2.212511 -0.231658 1.521210 -0.000002 31 H 2.290091 19.376665 4.500531 0.120884 1.243076 0.97973682E+01 0.10165087E+03 1.955978 1.869897 -1.119230 2.355902 0.996141 3.664281 10.706298 0.441110 1.338311 -0.697806 -0.017972 0.028742 -0.018676 0.038702 -0.003395 0.011028 -0.005705 -0.009447 -0.021937 -0.015928 0.001813 0.014115 1.982088 1.843317 -0.207341 0.239410 2.338966 -0.307498 1.763981 -0.000040 32 H 1.627070 4.996400 16.272925 0.126686 1.029791 0.73673841E+01 0.71981521E+02 1.785085 1.662099 -1.302365 2.275972 0.993644 3.704565 10.894309 0.445827 1.406150 -0.681571 0.014926 -0.029801 -0.020555 0.039159 -0.001811 -0.010336 0.001714 -0.010896 -0.003174 -0.013508 0.004161 0.009348 1.867813 1.750168 -0.307188 -0.252915 2.305565 0.372806 1.547705 0.000018 33 H -0.159717 8.620742 18.546246 0.146881 0.825988 0.57701458E+01 0.53086714E+02 1.552411 1.481513 -1.067553 2.404986 0.997116 3.386577 9.695066 0.466715 1.426446 -0.678472 -0.014015 0.031041 0.025459 0.042522 -0.001251 -0.006092 0.004393 -0.002583 -0.009225 -0.008455 0.000605 0.007851 1.597620 1.462855 -0.212884 -0.205098 1.867971 0.319854 1.462035 -0.000004 34 H -0.661026 8.958390 1.909037 0.128480 0.989736 0.70737847E+01 0.68291355E+02 1.728455 1.622566 -1.126850 2.359880 0.995861 3.597991 10.456416 0.454578 1.395675 -0.684071 0.020525 -0.010959 0.033536 0.040817 -0.005811 0.009207 -0.003878 0.009979 0.003299 -0.008244 -0.006289 0.014533 1.795940 1.709522 -0.122796 0.304430 1.434794 -0.306991 2.243503 -0.000466 35 H 7.409280 13.498088 18.433272 0.121924 1.012573 0.73725118E+01 0.71972683E+02 1.757313 1.656890 -1.262555 2.290286 0.993999 3.705598 10.857631 0.449315 1.396379 -0.683438 -0.011758 0.027519 0.024172 0.038469 -0.003665 -0.008014 0.002963 -0.012389 -0.003378 -0.011777 0.001228 0.010550 1.807162 1.687784 -0.260129 -0.191548 2.212499 0.231658 1.521203 -0.000008 36 H 9.040496 9.899118 16.028531 0.120883 1.243093 0.97975442E+01 0.10165313E+03 1.955993 1.869911 -1.119240 2.355895 0.996141 3.664311 10.706400 0.441110 1.338307 -0.697807 0.017971 -0.028742 -0.018675 0.038702 -0.003395 -0.011028 0.005704 -0.009447 -0.021936 -0.015927 0.001813 0.014114 1.982103 1.843331 -0.207343 -0.239413 2.338986 0.307501 1.763994 -0.000045 37 C 5.089797 17.828952 17.310445 -0.007136 39.159929 0.43851572E+03 0.10247753E+05 10.007691 6.950349 0.029461 2.020714 0.998964 26.855791 74.949584 0.634459 0.413104 -1.075069 -0.009329 -0.039044 -0.018878 0.044360 -0.004742 -0.032393 -0.002834 0.022189 0.085706 -0.029995 -0.018770 0.048765 12.716248 11.805511 2.363506 4.059468 18.833266 -0.439211 7.509966 0.003670 38 C 5.639264 16.724279 17.988291 -0.042291 39.841952 0.44331078E+03 0.10405927E+05 10.128497 7.012257 0.063185 2.029643 0.999078 27.310461 76.819043 0.627328 0.415948 -1.071379 -0.026815 -0.011721 -0.025018 0.038501 0.002491 -0.009023 -0.010499 -0.001422 0.089131 -0.017517 -0.016347 0.033863 12.673827 14.929421 1.607391 4.765284 15.704463 -1.096336 7.387598 0.002004 39 C 5.055473 15.479083 17.843038 -0.128106 37.740164 0.45544891E+03 0.10904933E+05 9.986816 7.250850 -0.070980 1.946665 0.999335 30.290069 89.803365 0.590954 0.432882 -1.046966 0.001101 0.016739 -0.023653 0.028997 -0.019854 -0.012186 -0.005295 -0.008949 0.075573 -0.035662 0.007209 0.028453 12.035613 13.362739 3.520024 4.082266 15.660300 -0.152109 7.083801 0.001009 40 C 3.957341 15.287814 17.008411 -0.068989 43.598662 0.47356764E+03 0.11336855E+05 10.850816 7.295950 -0.038726 1.986983 0.999046 28.308180 81.244645 0.606991 0.421515 -1.064462 0.035578 0.028195 -0.005578 0.045737 0.000657 -0.007886 -0.006115 0.013386 0.054411 -0.016870 -0.004909 0.021779 14.054306 12.966250 2.960416 4.141977 21.326532 -1.462278 7.870135 0.003463 41 C 3.417317 16.388584 16.328259 0.024242 39.292376 0.44597547E+03 0.10512723E+05 10.137354 7.108759 -0.162267 1.954668 0.999002 27.269997 77.553053 0.611497 0.424921 -1.062783 0.047130 0.009308 -0.004657 0.048266 -0.011255 -0.041642 0.007553 0.008707 0.083949 -0.038108 -0.018825 0.056934 12.612018 14.477972 1.348008 4.886574 15.448073 -1.637645 7.910009 0.015629 42 C 3.981958 17.649394 16.485040 -0.126028 34.815452 0.44155270E+03 0.10449513E+05 9.417520 7.119115 0.116539 2.025959 0.998739 29.122227 84.744382 0.601301 0.430428 -1.052580 0.016345 -0.013980 -0.017049 0.027446 -0.019392 -0.025321 -0.007157 0.011331 0.061705 -0.038600 0.001970 0.036630 11.145760 12.155082 3.225492 3.962722 14.049086 -0.138932 7.233112 0.001874 43 C 5.598880 19.226383 17.527171 0.669729 20.682326 0.23310812E+03 0.47984604E+04 7.292395 5.636785 -0.431086 1.940141 0.997698 22.086722 64.037805 0.582136 0.511136 -0.988118 0.015420 0.060929 -0.002455 0.062898 -0.070514 0.012688 -0.002978 0.172628 -0.144046 -0.087503 -0.048870 0.136373 8.487662 5.358336 2.430011 -0.054917 12.613055 0.453895 7.491595 0.000579 44 C 6.938214 16.831624 18.726083 0.613138 22.885191 0.25880393E+03 0.54363429E+04 7.557874 5.802613 -0.264347 1.964197 0.999321 22.947334 65.927229 0.597671 0.487874 -1.005607 0.023656 -0.005049 0.016094 0.029054 -0.033426 -0.079410 0.052588 -0.165087 0.032222 -0.132140 0.002881 0.129259 8.667417 11.545133 0.997438 2.230774 7.230437 -2.034816 7.226681 -0.000171 45 C 3.447654 13.900142 16.805518 0.652690 22.834559 0.24282301E+03 0.50512739E+04 7.767252 5.737227 -0.390437 1.942875 0.998424 22.559695 65.819969 0.579228 0.508330 -0.989175 -0.011175 -0.064885 0.001273 0.065853 -0.057605 -0.008669 -0.009743 0.184933 -0.178781 -0.084681 -0.054220 0.138900 9.357824 6.323096 2.968109 1.540894 14.310617 -0.976501 7.439758 0.000421 46 C 2.149035 16.281239 15.525910 0.584868 22.628354 0.25907132E+03 0.54411438E+04 7.493761 5.810088 -0.327020 1.950431 0.998689 22.943385 65.823133 0.596840 0.488627 -1.005629 -0.055171 -0.016851 -0.011384 0.058800 -0.008598 -0.003247 0.029932 -0.179507 -0.237200 -0.083405 -0.050533 0.133939 8.520906 11.592946 0.694890 0.762249 5.143752 -1.375123 8.826020 0.000654 47 C 6.870439 -0.029276 11.442693 0.016021 38.971257 0.44539491E+03 0.10512909E+05 10.129072 7.147842 -0.122048 1.974903 0.998910 27.198268 77.817392 0.603243 0.430166 -1.057786 -0.037052 0.003260 0.002661 0.037290 0.008676 0.004628 -0.039680 -0.091736 -0.014679 -0.046883 -0.022868 0.069750 12.479333 16.504020 -0.048192 0.872399 5.943350 3.072570 14.990631 0.050545 48 C 6.250611 0.460606 12.600104 -0.031486 39.219695 0.44455786E+03 0.10456358E+05 10.083410 7.047373 0.150008 2.061677 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1.032459 13.736765 0.627066 23.609153 0.24990386E+03 0.52361638E+04 7.814255 5.774795 -0.407115 1.921328 0.998998 23.242219 68.060332 0.584164 0.500416 -0.993044 0.060463 -0.007890 0.025430 0.066065 -0.045110 -0.015847 -0.086657 -0.106825 -0.104922 -0.103875 -0.022044 0.125919 9.260216 10.828361 0.907640 1.077409 5.172886 2.533277 11.779402 -0.000564 52 C 5.510749 2.117615 18.239602 0.016376 39.372897 0.45444819E+03 0.10794894E+05 10.275852 7.249194 -0.207242 1.944313 0.998737 27.572827 79.480756 0.594629 0.433637 -1.054275 -0.029323 -0.013140 -0.028449 0.042917 -0.012576 -0.039415 0.018325 0.007763 0.097115 -0.035538 -0.025834 0.061373 12.671945 14.463603 2.321876 5.341093 15.043800 0.016811 8.508431 0.013836 53 C 5.012875 3.202771 17.515643 -0.046006 41.591334 0.46265557E+03 0.11017953E+05 10.580209 7.242177 -0.035531 1.998394 0.998702 27.870151 79.937294 0.604994 0.425120 -1.061553 -0.014376 -0.040218 -0.018523 0.046554 -0.003799 -0.015803 0.004833 0.003481 0.067873 -0.016942 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29.497050 81.253326 0.641752 0.374576 -1.120857 0.021024 -0.015379 0.073796 0.078258 0.005804 0.028448 -0.012063 -0.020907 -0.266457 -0.096214 0.039654 0.056560 11.179230 18.992371 1.016670 2.844179 7.936999 1.005452 6.608320 0.094810 204 O 9.355349 6.795885 20.263688 -0.516850 28.582610 0.44575613E+03 0.10239878E+05 7.326682 6.493858 0.760646 2.284346 0.999038 27.275588 70.412897 0.751569 0.354764 -1.140750 -0.005947 0.003601 -0.007486 0.010216 -0.021230 0.024433 0.005849 -0.214912 0.138441 -0.136008 0.049235 0.086773 7.814658 5.373548 0.004240 -0.088468 5.804280 2.452054 12.266146 0.013480 205 O 1.786700 10.494393 0.910481 -0.473685 34.496643 0.57834443E+03 0.14249037E+05 8.604563 7.643651 0.281720 2.114289 0.997428 28.693233 77.949495 0.656237 0.378832 -1.116694 -0.030148 -0.024715 -0.026785 0.047299 0.021578 -0.008964 0.039357 -0.058214 0.039115 -0.051483 -0.007149 0.058632 9.103903 9.534603 2.281766 2.652967 7.814297 2.636592 9.962809 0.226130 206 O 1.764574 8.609032 22.782325 -0.449896 29.566889 0.48218888E+03 0.11344687E+05 7.664870 6.893964 0.321652 2.140627 0.997717 27.568042 73.031313 0.704334 0.369617 -1.124318 -0.030805 0.029890 -0.010309 0.044143 -0.000609 -0.029932 0.024266 -0.111034 0.047310 -0.073884 0.011257 0.062627 8.004487 8.593613 -2.965152 -1.361182 8.147586 1.722954 7.272262 0.191794 207 O 1.102023 10.910109 20.976349 -0.767071 52.388140 0.83641598E+03 0.22646283E+05 11.423092 9.211506 -0.114755 1.939838 0.997398 33.340968 95.608023 0.594650 0.380426 -1.113170 -0.107705 -0.109546 0.064969 0.166799 -0.027207 0.009251 0.059484 0.064793 -0.070689 -0.086661 0.029278 0.057383 13.318620 21.105427 2.504337 -3.294593 7.226273 -1.623431 11.624158 -0.000844 208 O -0.786691 11.132605 19.841994 -0.593166 38.751427 0.60015470E+03 0.14857259E+05 9.117482 7.642183 0.467232 2.169045 0.997589 29.093464 78.076787 0.677997 0.364924 -1.132238 -0.023484 -0.051928 0.015013 0.058935 -0.077773 0.074601 0.052954 -0.060013 0.084999 -0.145629 0.068972 0.076657 10.176635 8.915219 -1.318115 3.411381 6.877534 -3.050729 14.737151 0.002310 209 O 0.619889 12.332521 16.047668 -0.532715 39.765892 0.61293820E+03 0.15286513E+05 9.421939 7.779806 0.133331 2.085559 0.996084 28.327970 76.838890 0.663227 0.370299 -1.125700 -0.021262 0.008579 -0.061044 0.065208 0.008504 0.021276 -0.014550 -0.013515 -0.231549 -0.083153 0.033546 0.049607 10.612154 18.083906 1.428906 1.989857 7.686493 0.388074 6.066062 0.103153 210 O -0.492925 11.546369 14.310859 -0.591377 33.260695 0.54306154E+03 0.13173469E+05 8.249538 7.290342 0.370656 2.125651 0.998416 29.489084 79.543356 0.687982 0.367010 -1.125356 0.013882 0.016779 0.029841 0.036942 -0.039946 0.040083 -0.012876 -0.239040 0.119158 -0.153219 0.041547 0.111671 8.568028 6.202012 0.056121 -0.048147 6.028679 1.691471 13.473393 0.008399 211 O -1.302518 14.672828 15.677158 -0.473512 30.457837 0.46296027E+03 0.10761065E+05 7.860541 6.691553 0.322690 2.171040 0.997901 26.598161 69.592334 0.726529 0.362695 -1.131846 0.037805 -0.024872 0.000589 0.045257 -0.010407 -0.016514 -0.012354 0.094902 0.052551 -0.059966 0.012140 0.047827 8.940960 7.042281 2.742846 -2.283165 11.133652 -2.990048 8.646948 0.025303 212 O -1.647773 15.158415 17.806840 -0.730638 48.461621 0.83044398E+03 0.22403768E+05 10.759637 9.149471 -0.106731 1.948926 0.997744 32.658635 92.931963 0.600596 0.378018 -1.116958 -0.063876 -0.055419 -0.110174 0.138887 -0.042229 -0.001450 0.050485 0.116472 -0.165516 -0.098455 -0.003103 0.101558 11.671126 8.216623 0.697492 -0.970829 17.020984 4.340845 9.775770 0.001131 213 O 5.608460 12.127981 19.858594 -0.640204 32.561948 0.54730693E+03 0.13244075E+05 8.033747 7.234316 0.662053 2.231669 0.997477 29.179993 77.494693 0.705863 0.358588 -1.136885 0.119911 -0.009512 0.001582 0.120298 -0.038967 0.039694 -0.000906 -0.131905 0.181444 -0.115127 0.041833 0.073293 8.377118 7.774553 -0.813110 -0.972932 7.199618 1.529016 10.157182 -0.000479 214 O 4.915280 10.687027 18.341740 -0.635386 41.641588 0.67807800E+03 0.17305502E+05 9.666438 8.180206 0.206358 2.084973 0.995792 29.799501 81.183595 0.648517 0.370067 -1.128349 0.059489 -0.039099 -0.048777 0.086295 0.031731 0.081479 -0.005221 -0.076453 -0.121059 -0.115037 0.036772 0.078265 11.040412 16.668313 2.852378 1.484049 9.883472 1.334272 6.569450 0.001576 215 O 6.870799 8.357846 16.520546 -0.750855 52.714924 0.88040076E+03 0.24154693E+05 11.475685 9.476825 -0.232632 1.895665 0.998020 33.713039 97.449975 0.583591 0.382540 -1.111164 0.020785 0.074072 0.127010 0.148493 -0.024321 0.020072 0.045833 0.142318 -0.191361 -0.103553 -0.004507 0.108060 13.018742 10.611834 4.808357 3.473666 16.314200 5.685997 12.130191 0.000514 216 O 6.987757 8.642211 18.731617 -0.464024 33.062382 0.53534098E+03 0.12860878E+05 8.253545 7.208319 0.266099 2.165328 0.995484 26.452888 69.603855 0.700482 0.363973 -1.134615 0.013529 0.006280 0.010600 0.018298 -0.040722 -0.002436 -0.022304 0.053291 0.027411 -0.059580 0.013299 0.046281 8.981404 5.888609 0.346608 -0.171524 11.576643 -2.477433 9.478961 0.026824 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.967121 The total net atomic charge of the unit cell is -0.000004 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= 343172 The rms potential error without charges in kcal/mol is= 21.76350 The rms potential error with partial charges in kcal/mol is= 2.79251 The RRMSE value at monopole order= 0.12831 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.78308 The RRMSE value at monopole order with cloud penetration is= 0.12788 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61660 The RRMSE value at dipole order= 0.02833 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60532 The RRMSE value at dipole order with cloud penetration= 0.02781 ****************************************************** 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.