178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.306000 0.000000 0.000000 }, { -6.653000 11.523334 0.000000 }, { 0.000000 0.000000 14.528000 }] Eu 0.000000 7.682146 12.085262 1.325732 Eu 6.653000 3.841188 9.706738 1.325740 Eu 6.653000 3.841188 2.442738 1.325732 Eu 0.000000 7.682146 4.821262 1.325740 Cu 6.653000 0.000000 0.000000 0.818958 Cu 3.326500 5.761667 0.000000 0.818947 Cu -3.326500 5.761667 0.000000 0.818964 Cu 6.653000 0.000000 7.264000 0.818960 Cu -3.326500 5.761667 7.264000 0.818934 Cu 3.326500 5.761667 7.264000 0.818940 H 8.822543 0.284626 1.133184 0.256478 H 3.344463 9.927352 0.296371 0.127058 H 3.018466 11.072772 13.803053 0.135669 H 1.922717 10.562288 2.799546 0.150188 H 1.824918 9.305092 1.866848 0.150928 H 2.488222 3.740474 1.133184 0.256472 H 0.272108 3.663268 0.296371 0.127059 H 1.427068 3.372880 13.803053 0.135669 H 1.532851 4.577068 2.799546 0.150185 H 0.492987 5.290363 1.866848 0.150930 H 8.648235 7.498233 1.133184 0.256478 H -3.616571 9.456048 0.296371 0.127061 H -4.445535 8.601016 13.803053 0.135677 H -3.455568 7.907312 2.799546 0.150192 H -2.317905 8.451213 1.866848 0.150931 H 2.169543 11.238708 6.130816 0.256473 H 9.997463 1.595982 6.967629 0.127059 H 9.671466 0.450562 7.988947 0.135672 H 8.575717 0.961046 4.464454 0.150187 H 8.477918 2.218242 5.397152 0.150928 H -4.164778 7.782860 6.130816 0.256475 H 6.925108 7.860066 6.967629 0.127060 H 8.080068 8.150454 7.988947 0.135674 H 8.185851 6.946266 4.464454 0.150185 H 7.145987 6.232971 5.397152 0.150929 H 1.995235 4.025101 6.130816 0.256479 H 3.036429 2.067286 6.967629 0.127058 H 2.207465 2.922318 7.988947 0.135671 H 3.197432 3.616022 4.464454 0.150184 H 4.335095 3.072121 5.397152 0.150930 H -2.169543 11.238708 13.394816 0.256478 H 3.308537 1.595982 14.231629 0.127059 H 3.634534 0.450562 0.724947 0.135671 H 4.730283 0.961046 11.728454 0.150189 H 4.828082 2.218242 12.661152 0.150928 H 4.164778 7.782860 13.394816 0.256472 H 6.380892 7.860066 14.231629 0.127059 H 5.225931 8.150454 0.724947 0.135669 H 5.120149 6.946266 11.728454 0.150185 H 6.160013 6.232971 12.661152 0.150930 H -1.995235 4.025101 13.394816 0.256478 H 10.269571 2.067286 14.231629 0.127061 H 11.098535 2.922318 0.724947 0.135676 H 10.108568 3.616022 11.728454 0.150191 H 8.970905 3.072121 12.661152 0.150931 H 4.483457 0.284626 8.397184 0.256474 H -3.344463 9.927352 7.560371 0.127060 H -3.018466 11.072772 6.539053 0.135674 H -1.922717 10.562288 10.063546 0.150188 H -1.824918 9.305092 9.130848 0.150928 H 10.817778 3.740474 8.397184 0.256475 H -0.272108 3.663268 7.560371 0.127059 H -1.427068 3.372880 6.539053 0.135673 H -1.532851 4.577068 10.063546 0.150185 H -0.492987 5.290363 9.130848 0.150929 H 4.657765 7.498233 8.397184 0.256479 H 3.616571 9.456048 7.560371 0.127058 H 4.445535 8.601016 6.539053 0.135671 H 3.455568 7.907312 10.063546 0.150184 H 2.317905 8.451213 9.130848 0.150930 C 1.845542 9.405345 13.512493 0.633973 C 2.623943 10.394047 14.372550 -0.239386 C 1.470978 10.194694 2.023750 -0.243765 C 0.003992 10.092136 2.315763 0.657779 C 0.569497 5.222375 13.512493 0.633972 C 1.036537 4.053909 14.372550 -0.239385 C 1.440374 5.152083 2.023750 -0.243764 C 2.085050 6.473809 2.315763 0.657799 C -2.415039 8.418948 13.512493 0.633974 C -3.660481 8.598712 14.372550 -0.239390 C -2.911353 7.699892 2.023750 -0.243765 C -2.089042 6.480723 2.315763 0.657814 C 8.498542 2.117989 8.279507 0.633974 C 9.276943 1.129287 7.419450 -0.239389 C 8.123978 1.328640 5.240250 -0.243767 C 6.656992 1.431198 4.948237 0.657775 C 7.222497 6.300959 8.279507 0.633977 C 7.689537 7.469425 7.419450 -0.239390 C 8.093374 6.371251 5.240250 -0.243766 C 8.738050 5.049525 4.948237 0.657800 C 4.237961 3.104386 8.279507 0.633977 C 2.992519 2.924622 7.419450 -0.239390 C 3.741647 3.823442 5.240250 -0.243769 C 4.563958 5.042611 4.948237 0.657812 C 4.807458 2.117989 1.015507 0.633973 C 4.029057 1.129287 0.155450 -0.239387 C 5.182022 1.328640 12.504250 -0.243765 C 6.649008 1.431198 12.212237 0.657778 C 6.083503 6.300959 1.015507 0.633972 C 5.616463 7.469425 0.155450 -0.239385 C 5.212626 6.371251 12.504250 -0.243764 C 4.567950 5.049525 12.212237 0.657799 C 9.068039 3.104386 1.015507 0.633974 C 10.313481 2.924622 0.155450 -0.239390 C 9.564353 3.823442 12.504250 -0.243764 C 8.742042 5.042611 12.212237 0.657814 C -1.845542 9.405345 6.248493 0.633975 C -2.623943 10.394047 7.108550 -0.239391 C -1.470978 10.194694 9.287750 -0.243767 C -0.003992 10.092136 9.579763 0.657774 C -0.569497 5.222375 6.248493 0.633977 C -1.036537 4.053909 7.108550 -0.239389 C -1.440375 5.152083 9.287750 -0.243766 C -2.085050 6.473809 9.579763 0.657801 C 2.415039 8.418948 6.248493 0.633977 C 3.660481 8.598712 7.108550 -0.239390 C 2.911353 7.699892 9.287750 -0.243769 C 2.089042 6.480723 9.579763 0.657812 N 1.763710 11.042811 0.848435 -0.241233 N 2.028500 4.474511 0.848435 -0.241224 N -3.792210 7.529346 0.848435 -0.241250 N 8.416710 0.480523 6.415565 -0.241228 N 8.681500 7.048823 6.415565 -0.241221 N 2.860790 3.993988 6.415565 -0.241237 N 4.889290 0.480523 13.679565 -0.241233 N 4.624500 7.048823 13.679565 -0.241224 N 10.445210 3.993988 13.679565 -0.241250 N -1.763710 11.042811 8.112435 -0.241229 N -2.028500 4.474511 8.112435 -0.241221 N 3.792210 7.529346 8.112435 -0.241237 O 0.606088 9.365014 13.686829 -0.614936 O 2.437659 8.704727 12.684397 -0.585118 O -0.809670 10.671760 1.554496 -0.496917 O -0.365250 9.443372 3.309478 -0.542073 O 1.154295 6.315939 13.686829 -0.614941 O -0.333315 5.059896 12.684397 -0.585117 O 2.993850 6.888649 1.554496 -0.496911 O 1.707825 7.117963 3.309478 -0.542136 O -1.760384 7.365715 13.686829 -0.614932 O -2.104344 9.282046 12.684397 -0.585112 O -2.184180 5.486259 1.554496 -0.496926 O -1.342575 6.485332 3.309478 -0.542172 O 7.259088 2.158320 8.105171 -0.614932 O 9.090659 2.818607 9.107603 -0.585115 O 5.843330 0.851574 5.709504 -0.496921 O 6.287750 2.079962 3.954522 -0.542075 O 7.807295 5.207395 8.105171 -0.614946 O 6.319685 6.463438 9.107603 -0.585117 O 9.646850 4.634685 5.709504 -0.496908 O 8.360825 4.405371 3.954522 -0.542138 O 4.892616 4.157619 8.105171 -0.614935 O 4.548656 2.241288 9.107603 -0.585114 O 4.468820 6.037075 5.709504 -0.496917 O 5.310425 5.038002 3.954522 -0.542163 O 6.046912 2.158320 0.841171 -0.614935 O 4.215341 2.818607 1.843603 -0.585117 O 7.462670 0.851574 12.973504 -0.496917 O 7.018250 2.079962 11.218522 -0.542073 O 5.498704 5.207395 0.841171 -0.614941 O 6.986315 6.463438 1.843603 -0.585116 O 3.659150 4.634685 12.973504 -0.496911 O 4.945175 4.405371 11.218522 -0.542136 O 8.413384 4.157619 0.841171 -0.614932 O 8.757344 2.241288 1.843603 -0.585113 O 8.837180 6.037075 12.973504 -0.496926 O 7.995575 5.038002 11.218522 -0.542172 O -0.606088 9.365014 6.422829 -0.614933 O -2.437659 8.704727 5.420397 -0.585115 O 0.809670 10.671760 8.818496 -0.496921 O 0.365250 9.443372 10.573478 -0.542075 O -1.154296 6.315939 6.422829 -0.614946 O 0.333315 5.059896 5.420397 -0.585117 O -2.993850 6.888649 8.818496 -0.496908 O -1.707825 7.117963 10.573478 -0.542138 O 1.760384 7.365715 6.422829 -0.614935 O 2.104344 9.282046 5.420397 -0.585114 O 2.184180 5.486259 8.818496 -0.496917 O 1.342575 6.485332 10.573478 -0.542163 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 Eu 0.000000 7.682146 12.085262 1.325732 174.609551 0.46187398E+04 0.17897565E+06 24.042579 21.390759 0.388060 1.803267 0.999751 95.706374 262.342053 0.425476 0.371501 -1.199413 -0.000003 -0.000047 0.022649 0.022649 -0.000024 -0.000006 0.000151 0.000170 -0.005872 -0.001965 0.000898 0.001067 26.913626 23.069509 -0.000506 -0.000017 23.069057 -0.000226 34.602312 0.002248 2 Eu 6.653000 3.841188 9.706738 1.325740 174.609676 0.46187460E+04 0.17897586E+06 24.042542 21.390735 0.388066 1.803270 0.999751 95.706097 262.340836 0.425478 0.371500 -1.199414 -0.000005 0.000061 -0.022659 0.022659 0.000020 0.000007 0.000155 0.000171 -0.005863 -0.001963 0.000898 0.001065 26.913575 23.069487 0.000512 0.000016 23.069002 -0.000221 34.602235 0.002240 3 Eu 6.653000 3.841188 2.442738 1.325732 174.609563 0.46187404E+04 0.17897569E+06 24.042580 21.390761 0.388061 1.803267 0.999751 95.706383 262.342085 0.425476 0.371501 -1.199413 0.000004 0.000046 -0.022649 0.022649 -0.000024 -0.000006 0.000151 0.000170 -0.005872 -0.001965 0.000898 0.001067 26.913626 23.069512 -0.000504 -0.000016 23.069059 -0.000223 34.602309 0.002248 4 Eu 0.000000 7.682146 4.821262 1.325740 174.609681 0.46187464E+04 0.17897588E+06 24.042542 21.390736 0.388066 1.803270 0.999751 95.706099 262.340842 0.425478 0.371500 -1.199414 0.000005 -0.000061 0.022659 0.022659 0.000020 0.000007 0.000155 0.000171 -0.005863 -0.001963 0.000898 0.001065 26.913574 23.069492 0.000509 0.000014 23.069000 -0.000216 34.602230 0.002241 5 Cu 6.653000 0.000000 0.000000 0.818958 54.614888 0.10699654E+04 0.29214413E+05 12.102182 11.028447 1.569021 2.434366 0.996533 40.471402 97.968732 0.526245 0.426275 -1.141013 -0.000000 0.000000 0.000000 0.000000 0.024150 -0.074363 -0.031854 -0.001733 0.093857 -0.070733 -0.028745 0.099478 13.480005 10.617297 -3.674722 1.016572 15.709844 -4.037128 14.112874 0.311153 6 Cu 3.326500 5.761667 0.000000 0.818947 54.615465 0.10699774E+04 0.29214846E+05 12.102318 11.028546 1.568945 2.434342 0.996533 40.471452 97.969279 0.526240 0.426278 -1.141010 -0.000000 0.000000 -0.000000 0.000000 -0.012813 0.009579 0.080336 -0.040987 0.093874 -0.070721 -0.028773 0.099494 13.480198 17.619514 -0.367848 -4.004417 8.708079 1.138166 14.113001 0.310994 7 Cu -3.326500 5.761667 0.000000 0.818964 54.614463 0.10699547E+04 0.29214049E+05 12.102124 11.028396 1.569023 2.434368 0.996533 40.471175 97.968046 0.526246 0.426276 -1.141013 0.000000 0.000000 -0.000000 0.000000 -0.011323 0.064769 -0.048472 0.042693 0.093850 -0.070733 -0.028744 0.099477 13.479957 11.254258 4.042457 2.987955 15.072730 2.898966 14.112884 0.311510 8 Cu 6.653000 0.000000 7.264000 0.818960 54.614587 0.10699566E+04 0.29214137E+05 12.102193 11.028443 1.568999 2.434360 0.996533 40.471154 97.968330 0.526242 0.426279 -1.141010 -0.000000 -0.000000 0.000000 0.000000 -0.024145 0.074361 -0.031867 -0.001716 0.093856 -0.070725 -0.028758 0.099482 13.480034 10.617312 3.674755 -1.016577 15.709888 -4.037165 14.112903 0.311203 9 Cu -3.326500 5.761667 7.264000 0.818934 54.616412 0.10700002E+04 0.29215632E+05 12.102461 11.028667 1.568904 2.434326 0.996532 40.471774 97.970424 0.526237 0.426279 -1.141010 -0.000000 -0.000000 0.000000 0.000000 0.012828 -0.009596 0.080324 -0.040960 0.093849 -0.070733 -0.028741 0.099473 13.480369 17.619735 0.367864 4.004500 8.708171 1.138178 14.113200 0.311025 10 Cu 3.326500 5.761667 7.264000 0.818940 54.615961 0.10699920E+04 0.29215349E+05 12.102395 11.028629 1.568953 2.434341 0.996533 40.471638 97.969942 0.526238 0.426279 -1.141010 0.000000 0.000000 0.000000 0.000000 0.011313 -0.064761 -0.048477 0.042702 0.093841 -0.070741 -0.028727 0.099468 13.480274 11.254554 -4.042614 -2.988037 15.073056 2.899035 14.113213 0.311462 11 H 8.822543 0.284626 1.133184 0.256478 0.711918 0.48004867E+01 0.42363737E+02 1.428849 1.365275 -1.077158 2.432605 0.998274 3.076941 8.750286 0.476663 1.456082 -0.672069 0.020880 0.020710 0.011973 0.031753 0.002468 -0.008752 -0.004056 0.006018 0.020057 -0.007511 -0.006215 0.013726 1.477978 1.194917 0.202346 0.006223 1.961779 0.157869 1.277239 0.000312 12 H 3.344463 9.927352 0.296371 0.127058 1.043157 0.78604771E+01 0.76451746E+02 1.679430 1.621486 -0.758112 2.520216 0.999262 3.348424 9.181422 0.502063 1.254322 -0.716011 0.018585 -0.015021 0.017574 0.029663 -0.008604 0.002182 0.002165 0.002418 0.019999 -0.012512 0.005328 0.007184 1.701997 1.850023 -0.423620 0.198785 1.747128 -0.166120 1.508839 0.000874 13 H 3.018466 11.072772 13.803053 0.135669 1.168449 0.90296744E+01 0.90459324E+02 1.780833 1.714873 -0.993774 2.415199 0.997367 3.366816 9.214704 0.500613 1.221302 -0.724485 0.009439 0.021797 -0.023237 0.033229 0.000659 -0.011284 -0.002979 -0.006751 0.020740 -0.013233 -0.000633 0.013866 1.798779 1.561292 0.217573 -0.171539 2.122584 -0.346345 1.712462 -0.000018 14 H 1.922717 10.562288 2.799546 0.150188 0.981766 0.73127732E+01 0.70170775E+02 1.648789 1.592812 -0.741031 2.547003 0.999565 3.244449 8.968861 0.490629 1.301003 -0.706277 0.014828 0.011115 0.024385 0.030628 0.006411 0.000534 0.001294 0.001403 0.014463 -0.008887 0.003121 0.005766 1.675382 1.385808 0.115741 0.236053 1.562618 0.282157 2.077719 0.000242 15 H 1.824918 9.305092 1.866848 0.150928 0.950690 0.72417352E+01 0.70604897E+02 1.709433 1.658191 -1.338418 2.261300 0.993339 3.710819 10.979552 0.441221 1.423829 -0.677957 0.010532 -0.026497 -0.009152 0.029946 0.002995 -0.003136 0.003546 -0.010386 -0.000037 -0.008050 0.000905 0.007145 1.737678 1.446637 -0.305302 -0.096476 2.269374 0.088343 1.497024 0.000044 16 H 2.488222 3.740474 1.133184 0.256472 0.711919 0.48004834E+01 0.42363578E+02 1.428835 1.365261 -1.077164 2.432603 0.998274 3.076917 8.750122 0.476673 1.456055 -0.672074 0.007495 -0.028438 0.011974 0.031754 0.001373 0.000863 0.009607 -0.007284 0.020056 -0.007512 -0.006213 0.013725 1.477962 1.594808 -0.433226 0.133605 1.561852 -0.084323 1.277227 0.000311 17 H 0.272108 3.663268 0.296371 0.127059 1.043150 0.78603980E+01 0.76450778E+02 1.679421 1.621478 -0.758121 2.520214 0.999261 3.348409 9.181366 0.502065 1.254321 -0.716011 -0.022301 -0.008585 0.017574 0.029663 0.005349 0.000784 -0.002973 0.013693 0.019997 -0.012511 0.005328 0.007183 1.701988 2.139702 0.256364 -0.243255 1.457428 -0.089094 1.508833 0.000872 18 H 1.427068 3.372880 13.803053 0.135669 1.168423 0.90294115E+01 0.90455964E+02 1.780802 1.714844 -0.993754 2.415209 0.997368 3.366772 9.214524 0.500619 1.221297 -0.724486 0.014157 -0.019073 -0.023237 0.033229 -0.003253 0.003062 0.011261 0.002232 0.020739 -0.013232 -0.000633 0.013865 1.798747 1.793804 -0.351823 -0.214168 1.890005 0.321720 1.712432 -0.000021 19 H 1.532851 4.577068 2.799546 0.150185 0.981758 0.73126849E+01 0.70169630E+02 1.648774 1.592798 -0.741019 2.547008 0.999566 3.244417 8.968718 0.490634 1.300995 -0.706279 0.002211 -0.018399 0.024385 0.030628 -0.002598 0.000853 -0.001109 -0.011809 0.014462 -0.008888 0.003122 0.005767 1.675366 1.418168 -0.134431 0.126328 1.530231 -0.345504 2.077700 0.000236 20 H 0.492987 5.290363 1.866848 0.150930 0.950689 0.72417231E+01 0.70604762E+02 1.709432 1.658190 -1.338415 2.261301 0.993339 3.710816 10.979548 0.441221 1.423830 -0.677957 -0.028213 0.004128 -0.009151 0.029946 -0.005995 0.004639 0.000944 0.000006 -0.000035 -0.008052 0.000906 0.007145 1.737678 2.328092 -0.203605 0.124746 1.387920 0.039379 1.497023 0.000042 21 H 8.648235 7.498233 1.133184 0.256478 0.711898 0.48003246E+01 0.42362023E+02 1.428835 1.365262 -1.077143 2.432613 0.998274 3.076906 8.750207 0.476658 1.456105 -0.672066 -0.028375 0.007728 0.011973 0.031753 -0.003841 0.007888 -0.005551 0.001266 0.020057 -0.007512 -0.006214 0.013726 1.477963 1.945273 0.230884 -0.139827 1.211387 -0.073545 1.277229 0.000311 22 H -3.616571 9.456048 0.296371 0.127061 1.043183 0.78607366E+01 0.76455110E+02 1.679475 1.621527 -0.758130 2.520206 0.999261 3.348489 9.181733 0.502049 1.254343 -0.716006 0.003716 0.023604 0.017574 0.029662 0.003256 -0.002967 0.000807 -0.016111 0.019998 -0.012512 0.005328 0.007184 1.702044 1.406020 0.167262 0.044472 2.191233 0.255224 1.508877 0.000876 23 H -4.445535 8.601016 13.803053 0.135677 1.168468 0.90298760E+01 0.90461968E+02 1.780860 1.714897 -0.993790 2.415191 0.997367 3.366852 9.214874 0.500606 1.221310 -0.724483 -0.023596 -0.002725 -0.023235 0.033228 0.002594 0.008221 -0.008282 0.004520 0.020739 -0.013232 -0.000632 0.013864 1.798807 2.170720 0.134264 0.385722 1.513213 0.024617 1.712489 -0.000020 24 H -3.455568 7.907312 2.799546 0.150192 0.981771 0.73128113E+01 0.70171223E+02 1.648792 1.592814 -0.741020 2.547006 0.999565 3.244459 8.968890 0.490630 1.300999 -0.706278 -0.017039 0.007284 0.024385 0.030627 -0.003813 -0.001386 -0.000185 0.010405 0.014463 -0.008888 0.003122 0.005766 1.675385 1.618653 0.018691 -0.362383 1.329777 0.063348 2.077724 0.000240 25 H -2.317905 8.451213 1.866848 0.150931 0.950709 0.72419254E+01 0.70607192E+02 1.709450 1.658208 -1.338428 2.261291 0.993339 3.710870 10.979726 0.441221 1.423820 -0.677959 0.017680 0.022368 -0.009153 0.029945 0.002999 -0.001504 -0.004490 0.010380 -0.000036 -0.008051 0.000906 0.007146 1.737697 1.799310 0.508915 -0.028271 1.916741 -0.127726 1.497039 0.000045 26 H 2.169543 11.238708 6.130816 0.256473 0.711908 0.48004071E+01 0.42362884E+02 1.428843 1.365269 -1.077156 2.432606 0.998274 3.076915 8.750213 0.476660 1.456094 -0.672068 0.020881 -0.020710 -0.011974 0.031753 -0.002468 0.008751 -0.004056 0.006019 0.020056 -0.007511 -0.006214 0.013725 1.477971 1.194912 -0.202343 -0.006223 1.961766 0.157867 1.277234 0.000311 27 H 9.997463 1.595982 6.967629 0.127059 1.043178 0.78606632E+01 0.76453917E+02 1.679440 1.621496 -0.758138 2.520202 0.999261 3.348460 9.181506 0.502067 1.254306 -0.716014 0.018583 0.015021 -0.017574 0.029662 0.008604 -0.002183 0.002166 0.002416 0.019998 -0.012512 0.005328 0.007184 1.702006 1.850034 0.423623 -0.198786 1.747138 -0.166120 1.508847 0.000870 28 H 9.671466 0.450562 7.988947 0.135672 1.168459 0.90297562E+01 0.90460134E+02 1.780821 1.714862 -0.993801 2.415183 0.997367 3.366833 9.214679 0.500624 1.221275 -0.724490 0.009437 -0.021797 0.023236 0.033228 -0.000660 0.011284 -0.002979 -0.006751 0.020740 -0.013233 -0.000633 0.013866 1.798767 1.561282 -0.217570 0.171537 2.122566 -0.346341 1.712452 -0.000023 29 H 8.575717 0.961046 4.464454 0.150187 0.981777 0.73128747E+01 0.70171984E+02 1.648800 1.592822 -0.741027 2.547002 0.999565 3.244472 8.968936 0.490629 1.301000 -0.706277 0.014827 -0.011115 -0.024385 0.030627 -0.006412 -0.000533 0.001293 0.001402 0.014464 -0.008888 0.003121 0.005766 1.675393 1.385815 -0.115742 -0.236055 1.562628 0.282160 2.077735 0.000242 30 H 8.477918 2.218242 5.397152 0.150928 0.950706 0.72418923E+01 0.70606799E+02 1.709448 1.658206 -1.338428 2.261292 0.993339 3.710862 10.979702 0.441220 1.423823 -0.677958 0.010531 0.026497 0.009152 0.029946 -0.002995 0.003136 0.003546 -0.010387 -0.000036 -0.008051 0.000906 0.007146 1.737695 1.446649 0.305306 0.096477 2.269399 0.088345 1.497037 0.000044 31 H -4.164778 7.782860 6.130816 0.256475 0.711931 0.48005929E+01 0.42364860E+02 1.428859 1.365283 -1.077159 2.432602 0.998274 3.076964 8.750338 0.476665 1.456069 -0.672072 0.007496 0.028437 -0.011973 0.031752 -0.001372 -0.000864 0.009608 -0.007284 0.020057 -0.007511 -0.006215 0.013726 1.477989 1.594838 0.433240 -0.133609 1.561882 -0.084326 1.277247 0.000309 32 H 6.925108 7.860066 6.967629 0.127060 1.043157 0.78604514E+01 0.76451192E+02 1.679404 1.621463 -0.758124 2.520209 0.999261 3.348411 9.181273 0.502078 1.254290 -0.716018 -0.022301 0.008584 -0.017574 0.029663 -0.005349 -0.000784 -0.002973 0.013693 0.019998 -0.012511 0.005328 0.007184 1.701969 2.139675 -0.256358 0.243250 1.457415 -0.089092 1.508819 0.000868 33 H 8.080068 8.150454 7.988947 0.135674 1.168430 0.90294757E+01 0.90456586E+02 1.780789 1.714834 -0.993778 2.415196 0.997367 3.366788 9.214506 0.500629 1.221273 -0.724491 0.014158 0.019072 0.023237 0.033228 0.003252 -0.003063 0.011262 0.002232 0.020739 -0.013233 -0.000633 0.013866 1.798734 1.793791 0.351817 0.214164 1.889990 0.321716 1.712421 -0.000025 34 H 8.185851 6.946266 4.464454 0.150185 0.981779 0.73128930E+01 0.70172180E+02 1.648801 1.592822 -0.741026 2.547002 0.999565 3.244469 8.968919 0.490629 1.300998 -0.706278 0.002211 0.018398 -0.024385 0.030627 0.002598 -0.000853 -0.001108 -0.011807 0.014464 -0.008887 0.003121 0.005766 1.675394 1.418189 0.134434 -0.126331 1.530255 -0.345512 2.077738 0.000237 35 H 7.145987 6.232971 5.397152 0.150929 0.950695 0.72417909E+01 0.70605610E+02 1.709442 1.658200 -1.338420 2.261298 0.993339 3.710838 10.979639 0.441219 1.423832 -0.677957 -0.028213 -0.004128 0.009152 0.029946 0.005995 -0.004639 0.000943 0.000005 -0.000035 -0.008051 0.000906 0.007145 1.737688 2.328106 0.203608 -0.124748 1.387927 0.039378 1.497032 0.000042 36 H 1.995235 4.025101 6.130816 0.256479 0.711921 0.48004933E+01 0.42363644E+02 1.428828 1.365255 -1.077154 2.432606 0.998274 3.076920 8.750099 0.476679 1.456039 -0.672077 -0.028375 -0.007727 -0.011973 0.031752 0.003840 -0.007888 -0.005552 0.001266 0.020058 -0.007511 -0.006214 0.013726 1.477956 1.945266 -0.230882 0.139827 1.211380 -0.073543 1.277222 0.000307 37 H 3.036429 2.067286 6.967629 0.127058 1.043160 0.78604728E+01 0.76451382E+02 1.679400 1.621459 -0.758129 2.520205 0.999261 3.348417 9.181261 0.502082 1.254280 -0.716020 0.003717 -0.023604 -0.017575 0.029662 -0.003255 0.002967 0.000808 -0.016109 0.019998 -0.012511 0.005327 0.007184 1.701966 1.405964 -0.167248 -0.044469 2.191119 0.255205 1.508814 0.000871 38 H 2.207465 2.922318 7.988947 0.135671 1.168430 0.90294650E+01 0.90456398E+02 1.780785 1.714829 -0.993785 2.415191 0.997367 3.366785 9.214476 0.500631 1.221268 -0.724492 -0.023596 0.002725 0.023236 0.033228 -0.002592 -0.008221 -0.008283 0.004519 0.020737 -0.013232 -0.000633 0.013865 1.798730 2.170616 -0.134253 -0.385695 1.513155 0.024614 1.712418 -0.000026 39 H 3.197432 3.616022 4.464454 0.150184 0.981774 0.73128327E+01 0.70171385E+02 1.648787 1.592810 -0.741014 2.547007 0.999565 3.244453 8.968831 0.490634 1.300989 -0.706280 -0.017039 -0.007284 -0.024385 0.030627 0.003815 0.001387 -0.000185 0.010404 0.014461 -0.008888 0.003122 0.005766 1.675380 1.618649 -0.018691 0.362381 1.329775 0.063348 2.077716 0.000239 40 H 4.335095 3.072121 5.397152 0.150930 0.950709 0.72419157E+01 0.70607057E+02 1.709448 1.658205 -1.338434 2.261288 0.993339 3.710864 10.979696 0.441222 1.423818 -0.677959 0.017681 -0.022368 0.009153 0.029945 -0.002999 0.001504 -0.004490 0.010380 -0.000037 -0.008051 0.000906 0.007146 1.737694 1.799307 -0.508913 0.028271 1.916739 -0.127725 1.497037 0.000044 41 H -2.169543 11.238708 13.394816 0.256478 0.711918 0.48004870E+01 0.42363738E+02 1.428849 1.365274 -1.077158 2.432605 0.998274 3.076941 8.750284 0.476663 1.456082 -0.672070 -0.020880 -0.020710 -0.011973 0.031752 0.002468 -0.008752 -0.004056 0.006018 0.020057 -0.007511 -0.006215 0.013726 1.477978 1.194917 0.202346 0.006223 1.961778 0.157869 1.277238 0.000312 42 H 3.308537 1.595982 14.231629 0.127059 1.043156 0.78604679E+01 0.76451639E+02 1.679429 1.621486 -0.758112 2.520217 0.999262 3.348423 9.181420 0.502063 1.254322 -0.716011 -0.018585 0.015021 -0.017574 0.029663 -0.008604 0.002182 0.002165 0.002418 0.019998 -0.012512 0.005328 0.007184 1.701996 1.850022 -0.423619 0.198785 1.747127 -0.166120 1.508839 0.000875 43 H 3.634534 0.450562 0.724947 0.135671 1.168451 0.90297044E+01 0.90459761E+02 1.780841 1.714880 -0.993774 2.415199 0.997367 3.366821 9.214745 0.500610 1.221307 -0.724484 -0.009439 -0.021797 0.023237 0.033229 0.000659 -0.011284 -0.002978 -0.006751 0.020740 -0.013232 -0.000633 0.013865 1.798787 1.561298 0.217575 -0.171540 2.122594 -0.346347 1.712469 -0.000018 44 H 4.730283 0.961046 11.728454 0.150189 0.981766 0.73127695E+01 0.70170732E+02 1.648789 1.592812 -0.741031 2.547003 0.999565 3.244448 8.968858 0.490629 1.301003 -0.706277 -0.014828 -0.011115 -0.024385 0.030628 0.006411 0.000534 0.001294 0.001403 0.014463 -0.008887 0.003121 0.005766 1.675381 1.385807 0.115741 0.236053 1.562618 0.282157 2.077719 0.000242 45 H 4.828082 2.218242 12.661152 0.150928 0.950690 0.72417348E+01 0.70604890E+02 1.709432 1.658191 -1.338418 2.261300 0.993339 3.710819 10.979551 0.441221 1.423829 -0.677957 -0.010532 0.026497 0.009152 0.029946 0.002995 -0.003136 0.003546 -0.010386 -0.000037 -0.008050 0.000905 0.007145 1.737678 1.446636 -0.305301 -0.096476 2.269374 0.088343 1.497024 0.000044 46 H 4.164778 7.782860 13.394816 0.256472 0.711919 0.48004856E+01 0.42363593E+02 1.428834 1.365260 -1.077165 2.432603 0.998274 3.076916 8.750112 0.476674 1.456053 -0.672075 -0.007495 0.028438 -0.011974 0.031754 0.001373 0.000863 0.009607 -0.007284 0.020056 -0.007512 -0.006213 0.013725 1.477961 1.594807 -0.433226 0.133605 1.561851 -0.084323 1.277226 0.000311 47 H 6.380892 7.860066 14.231629 0.127059 1.043149 0.78603936E+01 0.76450712E+02 1.679420 1.621476 -0.758121 2.520214 0.999261 3.348408 9.181357 0.502066 1.254320 -0.716012 0.022301 0.008585 -0.017574 0.029663 0.005349 0.000784 -0.002973 0.013693 0.019997 -0.012511 0.005328 0.007183 1.701986 2.139700 0.256363 -0.243255 1.457426 -0.089094 1.508831 0.000872 48 H 5.225931 8.150454 0.724947 0.135669 1.168423 0.90294210E+01 0.90456106E+02 1.780805 1.714847 -0.993753 2.415209 0.997368 3.366773 9.214537 0.500617 1.221299 -0.724486 -0.014157 0.019073 0.023237 0.033229 -0.003253 0.003062 0.011261 0.002232 0.020739 -0.013232 -0.000633 0.013865 1.798750 1.793808 -0.351824 -0.214169 1.890008 0.321721 1.712435 -0.000021 49 H 5.120149 6.946266 11.728454 0.150185 0.981758 0.73126862E+01 0.70169635E+02 1.648773 1.592797 -0.741019 2.547008 0.999566 3.244417 8.968713 0.490635 1.300994 -0.706279 -0.002211 0.018399 -0.024385 0.030628 -0.002598 0.000853 -0.001109 -0.011809 0.014462 -0.008888 0.003122 0.005766 1.675365 1.418167 -0.134430 0.126328 1.530230 -0.345503 2.077698 0.000236 50 H 6.160013 6.232971 12.661152 0.150930 0.950689 0.72417235E+01 0.70604768E+02 1.709433 1.658191 -1.338415 2.261301 0.993339 3.710816 10.979549 0.441221 1.423830 -0.677957 0.028213 -0.004128 0.009151 0.029946 -0.005995 0.004639 0.000944 0.000006 -0.000035 -0.008052 0.000906 0.007145 1.737678 2.328092 -0.203605 0.124746 1.387920 0.039379 1.497023 0.000042 51 H -1.995235 4.025101 13.394816 0.256478 0.711898 0.48003250E+01 0.42362016E+02 1.428834 1.365261 -1.077143 2.432613 0.998274 3.076904 8.750193 0.476659 1.456103 -0.672066 0.028375 -0.007728 -0.011973 0.031753 -0.003841 0.007888 -0.005551 0.001266 0.020057 -0.007512 -0.006214 0.013726 1.477961 1.945270 0.230884 -0.139827 1.211386 -0.073544 1.277228 0.000311 52 H 10.269571 2.067286 14.231629 0.127061 1.043181 0.78607216E+01 0.76454893E+02 1.679471 1.621523 -0.758129 2.520207 0.999261 3.348484 9.181701 0.502052 1.254339 -0.716007 -0.003716 -0.023604 -0.017574 0.029662 0.003256 -0.002967 0.000808 -0.016111 0.019998 -0.012512 0.005328 0.007184 1.702039 1.406017 0.167261 0.044472 2.191226 0.255223 1.508873 0.000876 53 H 11.098535 2.922318 0.724947 0.135676 1.168470 0.90298970E+01 0.90462239E+02 1.780863 1.714900 -0.993791 2.415190 0.997367 3.366855 9.214888 0.500605 1.221311 -0.724483 0.023596 0.002725 0.023235 0.033228 0.002594 0.008221 -0.008282 0.004520 0.020739 -0.013232 -0.000632 0.013864 1.798810 2.170724 0.134264 0.385723 1.513215 0.024617 1.712492 -0.000020 54 H 10.108568 3.616022 11.728454 0.150191 0.981772 0.73128224E+01 0.70171347E+02 1.648792 1.592815 -0.741020 2.547005 0.999565 3.244460 8.968890 0.490631 1.300998 -0.706278 0.017039 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-0.758137 2.520202 0.999261 3.348460 9.181510 0.502067 1.254307 -0.716014 -0.018583 -0.015021 0.017574 0.029662 0.008604 -0.002183 0.002166 0.002416 0.019998 -0.012512 0.005328 0.007184 1.702006 1.850034 0.423623 -0.198786 1.747138 -0.166120 1.508848 0.000870 58 H -3.018466 11.072772 6.539053 0.135674 1.168460 0.90297730E+01 0.90460404E+02 1.780827 1.714867 -0.993800 2.415184 0.997367 3.366836 9.214712 0.500621 1.221281 -0.724489 -0.009437 0.021797 -0.023236 0.033228 -0.000660 0.011284 -0.002979 -0.006751 0.020740 -0.013232 -0.000633 0.013865 1.798773 1.561287 -0.217571 0.171537 2.122574 -0.346343 1.712457 -0.000023 59 H -1.922717 10.562288 10.063546 0.150188 0.981776 0.73128643E+01 0.70171862E+02 1.648798 1.592821 -0.741027 2.547002 0.999565 3.244470 8.968930 0.490629 1.301001 -0.706277 -0.014827 0.011115 0.024385 0.030627 -0.006412 -0.000533 0.001293 0.001402 0.014464 -0.008888 0.003121 0.005766 1.675391 1.385814 -0.115742 -0.236055 1.562627 0.282160 2.077733 0.000242 60 H -1.824918 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19.831152 0.24176604E+03 0.49959989E+04 6.904850 5.635692 -0.200717 2.002220 0.999179 22.270333 63.596846 0.601656 0.492641 -1.002507 -0.030501 -0.021498 -0.017197 0.041088 0.001835 0.018200 -0.073873 -0.089358 0.087420 -0.068383 -0.035935 0.104318 7.611352 7.500649 -0.739330 -0.515059 8.031647 3.609619 7.301758 0.000238 72 C 2.623943 10.394047 14.372550 -0.239386 26.437537 0.41509387E+03 0.96821516E+04 7.713492 6.736473 -0.018633 1.983259 0.998636 29.642447 85.907660 0.640517 0.409968 -1.064441 -0.062848 0.046952 0.072944 0.107122 -0.028486 -0.051273 0.008229 0.008711 0.101261 -0.057417 -0.014984 0.072401 8.251043 7.124008 -0.515248 -0.348143 9.348680 1.874098 8.280441 -0.000050 73 C 1.470978 10.194694 2.023750 -0.243765 25.609924 0.41978249E+03 0.98354827E+04 7.627948 6.836980 -0.226021 1.933487 0.996332 29.380517 85.806978 0.626036 0.417576 -1.057789 0.029633 0.061046 -0.081609 0.106135 0.019182 -0.022155 -0.035823 -0.059758 0.120605 -0.057277 -0.013629 0.070905 8.026337 6.979699 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5.940794 1.179676 14.811038 0.003282 167 O -0.606088 9.365014 6.422829 -0.614933 36.444584 0.66838557E+03 0.16988273E+05 8.748559 8.089535 -0.044375 2.027692 0.993803 28.895053 78.428779 0.656346 0.367157 -1.131150 -0.010662 -0.019154 0.003758 0.022241 -0.005838 0.005878 -0.062860 0.061346 -0.040455 -0.081785 0.031914 0.049871 9.130111 11.009322 0.069869 0.303334 8.812950 2.237940 7.568060 0.004155 168 O -2.437659 8.704727 5.420397 -0.585115 34.282548 0.51991347E+03 0.12386852E+05 8.336027 7.042857 0.493047 2.212771 0.994996 27.616274 72.127028 0.718585 0.357765 -1.140648 0.036836 -0.010732 0.003948 0.038570 0.067566 0.017937 -0.005709 -0.099153 0.079946 -0.099858 0.029163 0.070695 9.278289 8.583284 3.485750 1.805708 9.763962 3.460735 9.487620 0.000745 169 O 0.809670 10.671760 8.818496 -0.496921 32.255067 0.50292024E+03 0.11873791E+05 7.996960 6.930849 0.541208 2.242837 0.997529 26.506621 68.743919 0.724287 0.358183 -1.141186 -0.013124 -0.004513 0.022734 0.026636 0.022102 -0.023169 -0.019309 -0.076709 0.113857 -0.066340 0.007700 0.058640 8.719960 6.722075 1.522241 -1.896334 9.115938 -4.084686 10.321868 0.028093 170 O 0.365250 9.443372 10.573478 -0.542075 38.900575 0.54940276E+03 0.13257241E+05 9.109148 7.277794 0.323963 2.174755 0.994224 26.986776 70.689633 0.702108 0.361526 -1.138869 0.011678 0.033861 -0.011065 0.037489 -0.009689 0.012261 0.011058 -0.093033 0.109880 -0.067550 0.023091 0.044460 10.456559 6.253498 -1.531243 1.914779 10.306149 -5.675531 14.810030 0.003274 171 O -1.154296 6.315939 6.422829 -0.614946 36.447197 0.66844638E+03 0.16990296E+05 8.749174 8.090055 -0.044668 2.027584 0.993800 28.896073 78.434026 0.656302 0.367170 -1.131133 0.021925 0.000354 0.003755 0.022247 -0.023637 0.051506 0.036519 -0.040800 -0.040487 -0.081791 0.031914 0.049877 9.130811 9.423254 -0.985924 -2.090113 10.400370 -0.856503 7.568810 0.004148 172 O 0.333315 5.059896 5.420397 -0.585117 34.283097 0.51992505E+03 0.12387211E+05 8.336149 7.042962 0.492809 2.212691 0.994994 27.616465 72.128024 0.718575 0.357768 -1.140645 -0.009125 0.037270 0.003950 0.038574 0.009151 -0.004023 0.018394 0.166600 0.079936 -0.099856 0.029161 0.070694 9.278424 12.487714 -1.231717 -3.899953 5.859840 -0.166604 9.487719 0.000733 173 O -2.993850 6.888649 8.818496 -0.496908 32.254347 0.50290461E+03 0.11873313E+05 7.996788 6.930695 0.541261 2.242862 0.997529 26.506353 68.742599 0.724303 0.358178 -1.141192 0.010469 -0.009106 0.022735 0.026634 0.022166 0.028308 -0.010417 0.076648 0.113860 -0.066348 0.007705 0.058644 8.719784 9.835563 0.275439 4.485515 6.002114 0.400039 10.321676 0.028093 174 O -1.707825 7.117963 10.573478 -0.542138 38.902520 0.54943429E+03 0.13258168E+05 9.109298 7.277887 0.324251 2.174816 0.994229 26.987864 70.692496 0.702121 0.361515 -1.138880 -0.035206 -0.006811 -0.011093 0.037536 0.045128 -0.015774 0.005079 0.029675 0.109818 -0.067539 0.023037 0.044502 10.456758 7.967076 2.520473 3.957973 8.592758 4.496028 14.810440 0.003284 175 O 1.760384 7.365715 6.422829 -0.614935 36.444133 0.66837130E+03 0.16987808E+05 8.748455 8.089417 -0.044289 2.027716 0.993806 28.894853 78.427832 0.656355 0.367154 -1.131153 -0.011267 0.018810 0.003760 0.022246 0.029485 -0.057374 0.026343 -0.020540 -0.040495 -0.081785 0.031912 0.049873 9.130019 9.301487 0.916229 1.786507 10.520528 -1.381543 7.568043 0.004158 176 O 2.104344 9.282046 5.420397 -0.585114 34.282086 0.51990469E+03 0.12386586E+05 8.335940 7.042789 0.493048 2.212774 0.994993 27.616111 72.126335 0.718590 0.357764 -1.140649 -0.027713 -0.026534 0.003947 0.038570 -0.076716 -0.013918 -0.012678 -0.067455 0.079956 -0.099860 0.029168 0.070692 9.278179 6.449920 -2.254059 2.094157 11.897141 -3.294084 9.487477 0.000751 177 O 2.184180 5.486259 8.818496 -0.496917 32.254503 0.50290703E+03 0.11873383E+05 7.996810 6.930706 0.541271 2.242863 0.997529 26.506434 68.742820 0.724304 0.358178 -1.141192 0.002651 0.013618 0.022734 0.026633 -0.044274 -0.005129 0.029725 0.000071 0.113858 -0.066350 0.007708 0.058642 8.719818 7.199048 -1.797662 -2.589243 8.638661 3.684576 10.321745 0.028108 178 O 1.342575 6.485332 10.573478 -0.542163 38.904202 0.54945703E+03 0.13258855E+05 9.109546 7.278024 0.324253 2.174805 0.994230 26.988404 70.694304 0.702117 0.361513 -1.138881 0.023515 -0.027084 -0.011098 0.037546 -0.035413 0.003514 -0.016202 0.063300 0.109810 -0.067526 0.023007 0.044519 10.457092 10.619568 -0.989309 -5.872993 5.940766 1.179660 14.810942 0.003282 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.626757 The total net atomic charge of the unit cell is -0.000001 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= 56250 The rms potential error without charges in kcal/mol is= 6.74600 The rms potential error with partial charges in kcal/mol is= 0.68045 The RRMSE value at monopole order= 0.10087 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67491 The RRMSE value at monopole order with cloud penetration is= 0.10005 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54706 The RRMSE value at dipole order= 0.08109 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53913 The RRMSE value at dipole order with cloud penetration= 0.07992 ****************************************************** 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.