150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.741000 0.000000 0.000000 }, { 5.198489 10.015207 0.000000 }, { 0.929569 2.100920 26.050895 }] Ho 4.795416 1.530962 14.596056 2.104616 Ho 8.785145 10.032930 19.324554 2.186278 Ho 8.464024 8.072222 23.437209 2.045917 Ho 12.073642 10.585165 11.454839 2.104616 Ho 8.083913 2.083197 6.726341 2.186277 Ho 8.405034 4.043905 2.613686 2.045917 H 7.526626 5.296706 14.997500 0.114654 H 8.256830 4.776095 11.100286 0.121828 H 6.089154 4.918651 16.841904 0.115293 H 7.260272 6.649447 17.899570 0.122762 H 6.051481 2.817214 20.241545 0.118978 H 7.130076 4.587377 21.327868 0.137718 H 0.929701 1.214288 14.299336 0.103943 H 9.435117 1.289721 13.744452 0.111399 H 13.764654 9.067019 16.966948 0.128726 H 5.301013 8.920233 17.456705 0.126495 H 12.625264 9.847661 19.754394 0.104239 H 14.938507 9.925207 19.548592 0.105683 H 4.598031 8.757444 23.336392 0.120173 H 13.051691 8.536954 23.508328 0.122849 H 5.088536 2.595747 24.151785 0.112042 H 10.479591 7.889981 0.906571 0.117959 H 4.214287 5.710678 24.365402 0.112460 H 4.005045 6.653762 0.815393 0.123857 H 9.342432 6.819421 11.053395 0.114654 H 8.612228 7.340032 14.950609 0.121828 H 10.779904 7.197476 9.208991 0.115293 H 9.608786 5.466680 8.151325 0.122762 H 10.817577 9.298913 5.809350 0.118978 H 9.738982 7.528750 4.723027 0.137717 H 15.939357 10.901839 11.751559 0.103943 H 7.433941 10.826406 12.306443 0.111399 H 3.104404 3.049108 9.083947 0.128726 H 11.568045 3.195894 8.594190 0.126495 H 4.243794 2.268466 6.296501 0.104239 H 1.930551 2.190920 6.502303 0.105683 H 12.271027 3.358683 2.714503 0.120173 H 3.817367 3.579173 2.542567 0.122849 H 11.780522 9.520380 1.899110 0.112042 H 6.389467 4.226146 25.144324 0.117959 H 12.654771 6.405449 1.685493 0.112459 H 12.864013 5.462365 25.235502 0.123857 C 6.999071 3.526604 13.042641 0.665998 C 7.750263 4.847589 13.042381 -0.025282 C 7.886880 5.608758 14.197477 -0.106648 C 8.317476 5.289092 11.872956 -0.110354 C 12.544374 10.375956 14.991769 0.631931 C 5.208822 2.591734 17.731281 0.695938 C 5.932633 3.740033 18.433613 -0.045298 C 6.308029 4.846143 17.743525 -0.107119 C 7.021715 5.880871 18.366402 -0.111934 C 6.272889 3.592114 19.778621 -0.100180 C 6.955246 4.637011 20.415826 -0.080408 C 7.413529 10.104360 16.318281 0.689430 C 5.942999 10.083009 15.929341 -0.035796 C 5.508367 10.784571 14.830254 -0.092564 C 14.913964 10.842164 14.501231 -0.123677 C 13.991724 10.198741 15.315321 -0.007215 C 14.391421 9.490007 16.424829 -0.095265 C 5.013996 9.415977 16.723893 -0.088203 C 7.360528 5.719806 19.709847 -0.011099 C 8.151190 6.839383 20.391338 0.680560 C 6.134248 9.389368 21.274463 0.680269 C 15.375814 9.329045 21.420609 -0.017710 C 11.118828 9.001447 21.767086 0.700749 C 12.584554 9.162798 21.656630 -0.019530 C 13.163638 9.598012 20.471314 -0.118737 C 14.557249 9.659666 20.354085 -0.121493 C 14.801520 8.946449 22.600193 -0.076311 C 13.421327 8.836050 22.709086 -0.079629 C 9.786278 10.093918 24.819730 0.607747 C 10.673769 11.145013 25.459279 -0.013880 C 5.567963 2.392510 24.922631 -0.122600 C 10.506187 8.745997 0.542901 -0.110121 C 6.167519 7.413070 24.921849 0.582549 C 4.826293 7.201563 25.528054 -0.003401 C 3.943504 6.271203 25.056793 -0.105074 C 3.444993 5.984818 0.493404 -0.108200 C 9.869987 8.589523 13.008254 0.665998 C 9.118795 7.268538 13.008514 -0.025282 C 8.982178 6.507369 11.853418 -0.106648 C 8.551582 6.827035 14.177939 -0.110354 C 4.324684 1.740171 11.059126 0.631931 C 11.660236 9.524393 8.319614 0.695938 C 10.936425 8.376094 7.617282 -0.045298 C 10.561029 7.269984 8.307370 -0.107119 C 9.847343 6.235256 7.684493 -0.111934 C 10.596169 8.524013 6.272274 -0.100180 C 9.913812 7.479116 5.635069 -0.080408 C 9.455529 2.011767 9.732614 0.689431 C 10.926059 2.033118 10.121554 -0.035797 C 0.619691 1.331556 11.220641 -0.092564 C 1.955094 1.273963 11.549664 -0.123677 C 2.877334 1.917386 10.735574 -0.007216 C 2.477637 2.626120 9.626066 -0.095265 C 11.855062 2.700150 9.327002 -0.088203 C 9.508530 6.396321 6.341048 -0.011099 C 8.717868 5.276744 5.659557 0.680560 C 10.734810 2.726759 4.776432 0.680269 C 1.493244 2.787082 4.630286 -0.017710 C 5.750230 3.114680 4.283809 0.700748 C 4.284504 2.953329 4.394265 -0.019529 C 3.705420 2.518115 5.579581 -0.118737 C 2.311809 2.456461 5.696810 -0.121493 C 2.067538 3.169678 3.450702 -0.076312 C 3.447731 3.280077 3.341809 -0.079629 C 7.082780 2.022209 1.231165 0.607747 C 6.195289 0.971114 0.591616 -0.013880 C 11.301095 9.723617 1.128264 -0.122598 C 6.362871 3.370130 25.507994 -0.110119 C 10.701539 4.703057 1.129046 0.582549 C 12.042765 4.914564 0.522841 -0.003402 C 12.925554 5.844924 0.994102 -0.105066 C 13.424065 6.131309 25.557491 -0.108193 O 6.215504 3.317805 14.017726 -0.694020 O 7.202452 2.773166 12.095170 -0.654232 O 12.208672 10.637858 13.793428 -0.785457 O 11.684525 10.412642 15.906155 -0.587683 O 8.148203 10.810073 15.630798 -0.702311 O 4.933229 2.774474 16.495166 -0.694251 O 6.603314 9.669388 20.164174 -0.718991 O 4.936903 1.572623 18.370049 -0.742411 O 7.739651 9.468108 17.345467 -0.697091 O 8.603325 7.767973 19.660871 -0.722910 O 10.377117 9.642405 20.947264 -0.801861 O 10.661755 8.284688 22.665321 -0.620824 O 6.837095 9.149907 22.303995 -0.682783 O 9.068656 10.396741 23.855586 -0.660975 O 9.802628 8.953834 25.312092 -0.639811 O 6.920409 8.333353 25.317823 -0.635569 O 6.538488 6.624845 24.002513 -0.667147 O 8.335210 6.728500 21.624327 -0.646989 O 10.653554 8.798322 12.033169 -0.694020 O 9.666606 9.342961 13.955725 -0.654232 O 4.660386 1.478269 12.257467 -0.785457 O 5.184533 1.703485 10.144740 -0.587683 O 8.720855 1.306054 10.420097 -0.702311 O 11.935829 9.341653 9.555729 -0.694251 O 10.265744 2.446739 5.886721 -0.718991 O 11.932155 10.543504 7.680846 -0.742412 O 9.129407 2.648019 8.705428 -0.697091 O 8.265733 4.348154 6.390024 -0.722910 O 6.491941 2.473722 5.103631 -0.801861 O 6.207303 3.831439 3.385574 -0.620824 O 10.031963 2.966220 3.746900 -0.682783 O 7.800402 1.719386 2.195309 -0.660975 O 7.066430 3.162293 0.738803 -0.639811 O 9.948649 3.782774 0.733072 -0.635569 O 10.330570 5.491282 2.048382 -0.667147 O 8.533848 5.387627 4.426568 -0.646989 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 Ho 4.795416 1.530962 14.596056 2.104616 107.639903 0.20594189E+04 0.63342166E+05 14.932893 12.116969 2.280771 2.499962 0.999875 68.298917 151.681367 0.744875 0.267347 -1.340657 -0.025405 0.018414 0.005217 0.031807 -0.062399 0.044179 -0.010610 0.001389 -0.252366 -0.098629 -0.013693 0.112323 18.069747 19.176089 4.304478 -1.126106 15.453904 2.103212 19.579248 0.000041 2 Ho 8.785145 10.032930 19.324554 2.186278 80.213805 0.14312506E+04 0.40114960E+05 12.048195 9.866918 3.149803 2.793178 0.996554 64.645113 136.175153 0.856716 0.255081 -1.359148 0.023229 -0.017774 0.004407 0.029579 -0.117050 -0.022187 0.168695 -0.072106 -0.251063 -0.200825 -0.037266 0.238091 14.301811 15.199171 3.930000 0.504194 13.315268 -3.564516 14.390993 0.000001 3 Ho 8.464024 8.072222 23.437209 2.045917 108.780960 0.22375288E+04 0.70376222E+05 15.223402 12.761738 2.344021 2.503070 0.999856 69.961617 157.953588 0.713455 0.272949 -1.331566 0.006373 -0.041090 0.007742 0.042296 -0.168967 0.052573 -0.098508 -0.135839 -0.260130 -0.144302 -0.116667 0.260969 18.457376 23.899615 5.092646 0.107394 13.093128 1.666714 18.379385 -0.000039 4 Ho 12.073642 10.585165 11.454839 2.104616 107.639939 0.20594197E+04 0.63342197E+05 14.932897 12.116972 2.280771 2.499962 0.999875 68.298920 151.681384 0.744875 0.267347 -1.340657 0.025405 -0.018414 -0.005217 0.031807 -0.062399 0.044179 -0.010610 0.001389 -0.252367 -0.098630 -0.013693 0.112323 18.069752 19.176094 4.304480 -1.126107 15.453908 2.103210 19.579254 0.000041 5 Ho 8.083913 2.083197 6.726341 2.186277 80.213810 0.14312506E+04 0.40114959E+05 12.048196 9.866918 3.149803 2.793178 0.996554 64.645112 136.175150 0.856716 0.255081 -1.359148 -0.023230 0.017774 -0.004407 0.029579 -0.117050 -0.022187 0.168695 -0.072106 -0.251063 -0.200825 -0.037266 0.238091 14.301812 15.199175 3.930001 0.504192 13.315269 -3.564517 14.390994 0.000001 6 Ho 8.405034 4.043905 2.613686 2.045917 108.780972 0.22375291E+04 0.70376232E+05 15.223404 12.761739 2.344021 2.503070 0.999856 69.961612 157.953582 0.713455 0.272950 -1.331566 -0.006372 0.041091 -0.007742 0.042297 -0.168967 0.052573 -0.098508 -0.135840 -0.260129 -0.144302 -0.116667 0.260969 18.457379 23.899623 5.092646 0.107394 13.093128 1.666712 18.379386 -0.000038 7 H 7.526626 5.296706 14.997500 0.114654 1.029024 0.72123772E+01 0.69085357E+02 1.686779 1.570703 -0.997257 2.407049 0.997650 3.475116 9.651193 0.498492 1.282746 -0.707579 -0.014798 -0.012087 0.033757 0.038789 0.006018 -0.006587 0.002499 -0.012737 0.028632 -0.015515 0.003989 0.011526 1.736237 1.461761 0.203967 -0.379672 1.591285 -0.261580 2.155666 0.000012 8 H 8.256830 4.776095 11.100286 0.121828 1.046183 0.74588644E+01 0.71896263E+02 1.704275 1.599758 -0.831268 2.493468 0.999388 3.342700 9.248231 0.493861 1.286671 -0.708543 -0.001489 -0.022530 -0.034244 0.041018 0.006089 -0.004333 0.006732 -0.006294 0.033924 -0.014574 0.000382 0.014192 1.747258 1.368720 0.096080 -0.032378 1.856603 0.432608 2.016452 0.000014 9 H 6.089154 4.918651 16.841904 0.115293 1.151121 0.83165035E+01 0.82144517E+02 1.788699 1.666543 -1.036418 2.388324 0.997258 3.487355 9.678274 0.495159 1.252343 -0.715344 -0.009255 0.001708 -0.038054 0.039201 0.004084 0.004918 -0.007276 -0.011293 0.027397 -0.013801 0.000164 0.013637 1.837958 1.437823 0.076608 0.140044 1.586681 -0.029060 2.489370 0.000014 10 H 7.260272 6.649447 17.899570 0.122762 0.986851 0.68682348E+01 0.65282634E+02 1.671073 1.557378 -0.988562 2.416920 0.998225 3.454777 9.699169 0.486608 1.324263 -0.698817 0.009722 0.033864 -0.020221 0.040623 0.005078 0.001530 -0.008469 -0.012894 0.028134 -0.013789 -0.001153 0.014942 1.727704 1.367925 0.212146 -0.071238 2.129558 -0.344977 1.685630 0.000007 11 H 6.051481 2.817214 20.241545 0.118978 1.112392 0.79496954E+01 0.77916430E+02 1.772217 1.647902 -1.034420 2.394299 0.997467 3.481312 9.736210 0.487847 1.280984 -0.708796 -0.002495 -0.032704 0.023960 0.040618 0.002317 0.002944 -0.007712 -0.019632 0.040601 -0.017367 -0.000318 0.017685 1.829816 1.433161 0.237081 -0.058825 2.310100 -0.382190 1.746188 -0.000006 12 H 7.130076 4.587377 21.327868 0.137718 1.013681 0.71109959E+01 0.67216555E+02 1.625220 1.529130 -0.818837 2.511198 0.999705 3.132659 8.372283 0.525497 1.233076 -0.721585 0.003976 -0.001806 0.042755 0.042977 0.004166 0.001899 -0.006524 -0.008303 0.040684 -0.013395 -0.002474 0.015869 1.665137 1.304985 0.051968 0.146583 1.454962 0.008364 2.235465 -0.000012 13 H 0.929701 1.214288 14.299336 0.103943 1.232489 0.91154544E+01 0.92236747E+02 1.872517 1.744157 -1.232123 2.286538 0.994778 3.680534 10.379650 0.483678 1.251480 -0.714597 0.020404 0.017956 -0.020296 0.033921 -0.000047 -0.001566 -0.008363 -0.004089 0.007726 -0.007065 -0.003108 0.010174 1.924004 2.143403 0.259612 -0.401924 1.597826 -0.330847 2.030783 0.000017 14 H 9.435117 1.289721 13.744452 0.111399 1.090965 0.78666414E+01 0.77604676E+02 1.800764 1.676222 -1.237786 2.291061 0.994454 3.737397 10.803446 0.463557 1.339383 -0.694578 -0.010066 0.025950 -0.026673 0.038551 -0.001284 -0.003064 -0.014862 0.005518 -0.001311 -0.016852 0.003260 0.013592 1.864835 1.783397 -0.204699 0.261412 1.638958 -0.462328 2.172149 0.000013 15 H 13.764654 9.067019 16.966948 0.128726 1.115658 0.81022837E+01 0.78744813E+02 1.702026 1.610145 -0.829388 2.498526 0.999499 3.199103 8.533593 0.525216 1.199924 -0.730041 -0.026132 -0.017668 0.026086 0.040933 0.005777 -0.002338 -0.011200 0.008999 0.001919 -0.014178 0.001253 0.012926 1.725369 1.859198 0.208868 -0.310588 1.509993 -0.269536 1.806916 0.000016 16 H 5.301013 8.920233 17.456705 0.126495 1.040499 0.73020818E+01 0.70468360E+02 1.733224 1.607261 -1.036610 2.400043 0.997264 3.478177 9.835185 0.478411 1.326653 -0.698591 0.012483 -0.023139 0.032417 0.041739 -0.000542 0.000669 -0.013923 0.004490 0.008747 -0.014704 0.000731 0.013973 1.804711 1.632804 -0.207646 0.239261 1.657324 -0.444774 2.124004 0.000005 17 H 12.625264 9.847661 19.754394 0.104239 1.147039 0.83731958E+01 0.83324323E+02 1.817709 1.697153 -1.085277 2.358340 0.996784 3.653411 10.370616 0.477137 1.289978 -0.705984 -0.020522 0.014980 -0.028505 0.038185 -0.000065 0.001316 -0.011270 0.008721 0.031890 -0.014708 -0.001028 0.015737 1.871310 1.963879 -0.199819 0.398640 1.516828 -0.277552 2.133225 0.000004 18 H 14.938507 9.925207 19.548592 0.105683 1.192409 0.86569882E+01 0.86434424E+02 1.830559 1.698210 -1.162656 2.320687 0.995715 3.610133 10.097865 0.491065 1.249244 -0.715251 0.015171 0.011717 -0.030487 0.036013 -0.001037 0.000378 -0.006914 0.013035 0.021703 -0.012598 0.002876 0.009723 1.896274 1.789820 0.063848 -0.400213 1.442036 -0.254361 2.456965 0.000003 19 H 4.598031 8.757444 23.336392 0.120173 1.090732 0.78161834E+01 0.76893784E+02 1.790027 1.661872 -1.328743 2.252477 0.993813 3.714002 10.680458 0.469870 1.325049 -0.697256 0.023158 -0.002202 0.028942 0.037132 0.001086 0.005254 0.001985 0.009924 0.012350 -0.007368 -0.001734 0.009101 1.859234 1.923968 -0.181996 0.450627 1.454084 -0.335520 2.199650 -0.000010 20 H 13.051691 8.536954 23.508328 0.122849 0.979829 0.70595974E+01 0.67897716E+02 1.690912 1.600125 -1.103754 2.365493 0.996230 3.592299 10.309446 0.468243 1.360064 -0.690762 -0.017066 -0.011191 0.035138 0.040635 0.001768 -0.003073 -0.003878 0.015310 0.030871 -0.013534 0.001452 0.012082 1.733837 1.657262 0.054145 -0.274607 1.413051 -0.308500 2.131199 -0.000010 21 H 5.088536 2.595747 24.151785 0.112042 1.125381 0.83096487E+01 0.81352078E+02 1.706427 1.624544 -0.990060 2.404351 0.998247 3.351920 9.002851 0.525301 1.191000 -0.730685 -0.019567 0.008729 -0.029477 0.036441 0.001288 0.008546 -0.009322 -0.012376 0.008922 -0.014356 -0.000030 0.014386 1.728397 1.578199 -0.041895 0.378468 1.608222 -0.106675 1.998771 -0.000016 22 H 10.479591 7.889981 0.906571 0.117959 1.049373 0.73436735E+01 0.71103378E+02 1.741865 1.608577 -1.263881 2.282341 0.994429 3.665478 10.445541 0.478771 1.321300 -0.697990 -0.000973 -0.036986 0.014938 0.039901 0.002892 0.008853 -0.005100 -0.012115 0.004289 -0.013854 0.004276 0.009577 1.821082 1.419657 0.000896 0.066141 2.475977 -0.333347 1.567612 -0.000009 23 H 4.214287 5.710678 24.365402 0.112460 1.144818 0.84303506E+01 0.83019278E+02 1.748164 1.653414 -0.861683 2.469302 0.999139 3.351162 9.094144 0.511475 1.216042 -0.725252 0.011388 -0.024168 -0.027197 0.038124 0.004277 -0.001235 0.015150 -0.003143 -0.006308 -0.015979 0.000013 0.015966 1.791619 1.648224 -0.237226 -0.285369 1.824512 0.352388 1.902122 -0.000015 24 H 4.005045 6.653762 0.815393 0.123857 1.087538 0.79515956E+01 0.76462415E+02 1.628719 1.560678 -0.916182 2.450677 0.998941 3.161591 8.227414 0.554509 1.148692 -0.742450 0.023713 0.030803 0.014020 0.041324 0.006108 -0.001761 0.013521 -0.006010 -0.007869 -0.015144 -0.000516 0.015660 1.637555 1.738335 0.319128 0.087889 1.718469 0.170952 1.455861 -0.000029 25 H 9.342432 6.819421 11.053395 0.114654 1.029026 0.72123929E+01 0.69085549E+02 1.686781 1.570705 -0.997259 2.407048 0.997650 3.475120 9.651209 0.498491 1.282747 -0.707579 0.014797 0.012087 -0.033757 0.038789 0.006018 -0.006587 0.002499 -0.012738 0.028632 -0.015515 0.003989 0.011526 1.736240 1.461763 0.203967 -0.379672 1.591287 -0.261580 2.155669 0.000012 26 H 8.612228 7.340032 14.950609 0.121828 1.046184 0.74588740E+01 0.71896374E+02 1.704276 1.599759 -0.831269 2.493468 0.999388 3.342702 9.248236 0.493862 1.286670 -0.708543 0.001489 0.022530 0.034244 0.041018 0.006089 -0.004333 0.006732 -0.006294 0.033924 -0.014574 0.000382 0.014192 1.747259 1.368720 0.096080 -0.032378 1.856604 0.432608 2.016453 0.000014 27 H 10.779904 7.197476 9.208991 0.115293 1.151120 0.83164957E+01 0.82144416E+02 1.788698 1.666542 -1.036417 2.388324 0.997258 3.487353 9.678265 0.495160 1.252343 -0.715344 0.009255 -0.001708 0.038054 0.039201 0.004084 0.004918 -0.007276 -0.011292 0.027396 -0.013801 0.000164 0.013637 1.837957 1.437822 0.076608 0.140043 1.586680 -0.029060 2.489368 0.000014 28 H 9.608786 5.466680 8.151325 0.122762 0.986851 0.68682360E+01 0.65282644E+02 1.671073 1.557378 -0.988562 2.416920 0.998225 3.454777 9.699167 0.486608 1.324262 -0.698817 -0.009722 -0.033864 0.020221 0.040623 0.005078 0.001530 -0.008469 -0.012894 0.028134 -0.013789 -0.001153 0.014942 1.727704 1.367924 0.212146 -0.071238 2.129557 -0.344977 1.685629 0.000007 29 H 10.817577 9.298913 5.809350 0.118978 1.112392 0.79496922E+01 0.77916393E+02 1.772217 1.647902 -1.034419 2.394299 0.997467 3.481311 9.736208 0.487847 1.280984 -0.708796 0.002495 0.032704 -0.023960 0.040618 0.002317 0.002944 -0.007712 -0.019632 0.040601 -0.017367 -0.000318 0.017685 1.829816 1.433161 0.237081 -0.058825 2.310100 -0.382190 1.746188 -0.000006 30 H 9.738982 7.528750 4.723027 0.137717 1.013681 0.71109957E+01 0.67216545E+02 1.625219 1.529130 -0.818837 2.511198 0.999705 3.132659 8.372280 0.525498 1.233075 -0.721585 -0.003976 0.001806 -0.042755 0.042977 0.004166 0.001899 -0.006524 -0.008303 0.040684 -0.013395 -0.002474 0.015869 1.665137 1.304985 0.051968 0.146583 1.454961 0.008364 2.235465 -0.000012 31 H 15.939357 10.901839 11.751559 0.103943 1.232489 0.91154544E+01 0.92236747E+02 1.872517 1.744157 -1.232122 2.286538 0.994778 3.680534 10.379650 0.483678 1.251480 -0.714597 -0.020404 -0.017956 0.020296 0.033921 -0.000047 -0.001566 -0.008363 -0.004089 0.007726 -0.007065 -0.003108 0.010174 1.924004 2.143403 0.259612 -0.401924 1.597826 -0.330847 2.030783 0.000017 32 H 7.433941 10.826406 12.306443 0.111399 1.090964 0.78666370E+01 0.77604620E+02 1.800763 1.676221 -1.237785 2.291061 0.994454 3.737396 10.803441 0.463557 1.339383 -0.694578 0.010066 -0.025950 0.026673 0.038551 -0.001284 -0.003064 -0.014862 0.005518 -0.001311 -0.016852 0.003260 0.013592 1.864834 1.783396 -0.204699 0.261412 1.638957 -0.462328 2.172148 0.000013 33 H 3.104404 3.049108 9.083947 0.128726 1.115658 0.81022841E+01 0.78744821E+02 1.702027 1.610145 -0.829388 2.498527 0.999499 3.199103 8.533594 0.525216 1.199925 -0.730041 0.026132 0.017668 -0.026086 0.040933 0.005777 -0.002338 -0.011200 0.008999 0.001919 -0.014178 0.001253 0.012925 1.725370 1.859199 0.208868 -0.310588 1.509994 -0.269537 1.806917 0.000016 34 H 11.568045 3.195894 8.594190 0.126495 1.040498 0.73020740E+01 0.70468266E+02 1.733224 1.607260 -1.036609 2.400044 0.997264 3.478175 9.835178 0.478411 1.326653 -0.698591 -0.012483 0.023139 -0.032417 0.041739 -0.000542 0.000669 -0.013923 0.004490 0.008747 -0.014704 0.000731 0.013973 1.804710 1.632804 -0.207646 0.239260 1.657323 -0.444774 2.124003 0.000005 35 H 4.243794 2.268466 6.296501 0.104239 1.147039 0.83731974E+01 0.83324355E+02 1.817710 1.697155 -1.085276 2.358340 0.996784 3.653412 10.370625 0.477137 1.289979 -0.705984 0.020522 -0.014979 0.028505 0.038185 -0.000065 0.001316 -0.011270 0.008721 0.031890 -0.014708 -0.001028 0.015737 1.871312 1.963880 -0.199819 0.398641 1.516829 -0.277553 2.133226 0.000003 36 H 1.930551 2.190920 6.502303 0.105683 1.192408 0.86569851E+01 0.86434391E+02 1.830559 1.698210 -1.162655 2.320687 0.995715 3.610133 10.097867 0.491065 1.249245 -0.715250 -0.015171 -0.011717 0.030487 0.036013 -0.001037 0.000378 -0.006914 0.013035 0.021703 -0.012598 0.002876 0.009723 1.896274 1.789821 0.063848 -0.400213 1.442036 -0.254361 2.456965 0.000003 37 H 12.271027 3.358683 2.714503 0.120173 1.090733 0.78161919E+01 0.76893901E+02 1.790029 1.661874 -1.328744 2.252476 0.993813 3.714005 10.680474 0.469869 1.325050 -0.697256 -0.023158 0.002202 -0.028942 0.037132 0.001086 0.005254 0.001985 0.009924 0.012351 -0.007368 -0.001734 0.009101 1.859236 1.923971 -0.181996 0.450627 1.454086 -0.335521 2.199653 -0.000010 38 H 3.817367 3.579173 2.542567 0.122849 0.979830 0.70596049E+01 0.67897812E+02 1.690913 1.600126 -1.103756 2.365492 0.996230 3.592302 10.309459 0.468243 1.360064 -0.690762 0.017066 0.011191 -0.035138 0.040635 0.001768 -0.003073 -0.003879 0.015310 0.030871 -0.013534 0.001452 0.012082 1.733839 1.657263 0.054145 -0.274607 1.413052 -0.308500 2.131201 -0.000010 39 H 11.780522 9.520380 1.899110 0.112042 1.125382 0.83096555E+01 0.81352163E+02 1.706428 1.624545 -0.990060 2.404351 0.998247 3.351921 9.002855 0.525301 1.191000 -0.730685 0.019567 -0.008729 0.029477 0.036441 0.001288 0.008546 -0.009322 -0.012376 0.008922 -0.014356 -0.000030 0.014386 1.728398 1.578200 -0.041895 0.378469 1.608223 -0.106675 1.998772 -0.000016 40 H 6.389467 4.226146 25.144324 0.117959 1.049373 0.73436774E+01 0.71103420E+02 1.741865 1.608577 -1.263881 2.282341 0.994429 3.665478 10.445539 0.478771 1.321300 -0.697990 0.000973 0.036986 -0.014938 0.039901 0.002892 0.008853 -0.005100 -0.012115 0.004289 -0.013854 0.004276 0.009577 1.821082 1.419657 0.000896 0.066141 2.475977 -0.333348 1.567612 -0.000009 41 H 12.654771 6.405449 1.685493 0.112459 1.144824 0.84303984E+01 0.83019871E+02 1.748170 1.653419 -0.861687 2.469300 0.999139 3.351169 9.094171 0.511474 1.216043 -0.725252 -0.011388 0.024168 0.027197 0.038124 0.004277 -0.001235 0.015150 -0.003143 -0.006308 -0.015979 0.000013 0.015966 1.791626 1.648230 -0.237228 -0.285371 1.824518 0.352390 1.902129 -0.000015 42 H 12.864013 5.462365 25.235502 0.123857 1.087541 0.79516228E+01 0.76462727E+02 1.628721 1.560679 -0.916184 2.450676 0.998941 3.161595 8.227422 0.554510 1.148690 -0.742451 -0.023713 -0.030803 -0.014020 0.041324 0.006108 -0.001761 0.013521 -0.006010 -0.007869 -0.015144 -0.000516 0.015660 1.637557 1.738337 0.319129 0.087889 1.718471 0.170953 1.455863 -0.000029 43 C 6.999071 3.526604 13.042641 0.665998 22.407552 0.23138340E+03 0.47176373E+04 7.439186 5.470988 -0.188778 2.010061 0.999082 21.679410 61.002467 0.619275 0.485099 -1.008861 -0.042605 -0.060090 0.002522 0.073705 -0.069578 0.066407 -0.041134 0.078663 0.078818 -0.093114 -0.034097 0.127211 8.918995 7.011951 3.318933 -1.779836 11.921266 1.039992 7.823769 0.000024 44 C 7.750263 4.847589 13.042381 -0.025282 36.973481 0.42803054E+03 0.99287470E+04 9.564497 6.817378 0.074480 2.030608 0.999269 26.893236 74.441482 0.648478 0.407185 -1.080437 0.018909 0.044844 0.001335 0.048686 -0.005189 -0.010263 0.004181 0.005806 0.007337 -0.008512 -0.006151 0.014663 11.872536 8.032749 5.919111 -1.265546 17.404212 0.869306 10.180647 0.000024 45 C 7.886880 5.608758 14.197477 -0.106648 34.537931 0.43043927E+03 0.10113387E+05 9.282566 6.980239 0.052962 1.990207 0.999667 29.273362 84.647671 0.614132 0.424483 -1.057125 0.011796 0.013570 -0.020856 0.027537 0.002751 -0.019148 -0.008480 0.011009 0.063212 -0.018334 -0.014441 0.032774 10.790127 6.933444 4.410000 -1.029501 15.137469 1.214037 10.299469 0.000041 46 C 8.317476 5.289092 11.872956 -0.110354 32.999429 0.41524642E+03 0.96683337E+04 8.972209 6.821124 0.119729 2.012122 0.999733 29.078285 83.679510 0.626070 0.420182 -1.059912 0.005755 0.012900 0.012777 0.019047 -0.003390 0.003389 0.023091 -0.006803 0.048585 -0.021742 -0.009376 0.031117 10.373956 7.129527 4.429298 -1.748442 14.327854 -0.121123 9.664487 0.000041 47 C 12.544374 10.375956 14.991769 0.631931 23.552994 0.24241017E+03 0.49978733E+04 7.670429 5.573972 -0.176120 2.006645 0.999296 22.149787 62.574318 0.618104 0.480629 -1.011694 -0.059807 0.001165 -0.025786 0.065139 0.059848 -0.002573 0.008242 -0.227238 -0.092921 -0.113175 -0.031040 0.144216 9.320254 14.125194 -1.393630 1.711924 4.553976 -0.844149 9.281592 0.000023 48 C 5.208822 2.591734 17.731281 0.695938 23.645217 0.23790078E+03 0.48970007E+04 7.776572 5.604687 -0.424750 1.931845 0.998489 21.919361 62.499558 0.600944 0.495151 -1.001102 -0.023721 -0.073592 -0.042129 0.088053 -0.088501 -0.026167 -0.011709 0.107820 -0.137016 -0.092456 -0.035711 0.128167 9.348310 6.066093 3.350904 1.398445 11.300274 0.891145 10.678564 0.000015 49 C 5.932633 3.740033 18.433613 -0.045298 37.136137 0.43517924E+03 0.10145751E+05 9.590197 6.879849 0.106169 2.037786 0.999345 27.269170 75.900059 0.644123 0.407869 -1.078994 0.031046 0.043703 0.015957 0.055932 -0.008849 0.005960 -0.000228 -0.008837 0.016041 -0.013875 0.003702 0.010173 11.741089 7.342127 4.928301 2.516931 15.506942 2.072498 12.374199 0.000006 50 C 6.308029 4.846143 17.743525 -0.107119 33.560373 0.41771952E+03 0.97507946E+04 9.090013 6.860462 0.024992 1.980443 0.999642 29.262006 84.611109 0.621009 0.422526 -1.057307 0.008950 -0.002198 0.026362 0.027927 -0.013684 0.007852 0.001350 0.011024 0.077800 -0.028291 0.000536 0.027755 10.477265 6.526793 3.991848 1.472496 13.993807 1.019832 10.911194 0.000021 51 C 7.021715 5.880871 18.366402 -0.111934 33.887938 0.43406083E+03 0.10203451E+05 9.128515 6.979012 0.154881 2.024361 0.999712 29.113929 83.766284 0.619214 0.420793 -1.061139 -0.009217 -0.015516 0.006002 0.019019 0.003797 -0.009670 -0.015699 -0.021173 -0.018208 -0.019129 -0.005257 0.024386 10.479317 6.519597 3.418592 2.244582 12.821019 1.575644 12.097334 0.000014 52 C 6.272889 3.592114 19.778621 -0.100180 33.323976 0.42568143E+03 0.99672855E+04 9.040675 6.920883 0.083820 2.002065 0.999684 29.077260 83.756048 0.619932 0.421958 -1.059400 0.019115 0.019413 -0.005598 0.027813 -0.010088 -0.010941 -0.017360 -0.040399 0.045518 -0.034835 0.003510 0.031325 10.336141 6.416243 3.389835 2.255156 12.911984 1.488841 11.680196 -0.000013 53 C 6.955246 4.637011 20.415826 -0.080408 31.251855 0.38976967E+03 0.89179640E+04 8.644005 6.612452 0.102651 2.022650 0.999690 28.004800 79.461696 0.636356 0.420677 -1.061342 -0.015937 -0.001396 -0.015641 0.022374 -0.016187 -0.001702 -0.001118 0.011740 0.053633 -0.026238 0.008222 0.018017 9.885194 6.187182 3.717579 1.427076 13.222587 1.195429 10.245814 -0.000017 54 C 7.413529 10.104360 16.318281 0.689430 23.223181 0.22707028E+03 0.46257720E+04 7.662778 5.476449 -0.361531 1.955760 0.998690 21.796050 62.081672 0.607034 0.495301 -0.999763 0.079254 -0.018169 0.004973 0.081462 -0.038136 -0.039585 0.059302 -0.153426 -0.045569 -0.090341 -0.035296 0.125637 9.195909 12.276575 0.895553 0.460174 6.053728 -2.718983 9.257424 0.000017 55 C 5.942999 10.083009 15.929341 -0.035796 36.905598 0.43234334E+03 0.10056078E+05 9.547680 6.857668 0.148861 2.056139 0.999361 26.943847 74.734489 0.645581 0.407902 -1.079734 -0.049678 0.001382 -0.011651 0.051044 -0.005092 -0.007872 -0.004619 -0.023766 0.002187 -0.017462 0.004025 0.013437 11.638850 17.853579 -0.124826 2.163452 6.739515 -3.218748 10.323455 0.000016 56 C 5.508367 10.784571 14.830254 -0.092564 33.527693 0.40813835E+03 0.94907855E+04 9.140582 6.813619 -0.011640 1.975151 0.999542 29.084533 84.481303 0.617493 0.426559 -1.052714 -0.022822 -0.003989 0.015480 0.027864 0.002636 -0.024623 0.009811 -0.031566 0.008988 -0.034979 0.010584 0.024395 10.644884 15.526428 -1.003933 2.221169 6.380591 -3.124564 10.027632 0.000037 57 C 14.913964 10.842164 14.501231 -0.123677 34.522795 0.43608585E+03 0.10300271E+05 9.315837 7.038136 0.058320 1.992196 0.999657 29.611675 86.420286 0.608772 0.425966 -1.054074 0.011606 0.008495 0.029275 0.032617 -0.017937 -0.005547 -0.014069 -0.030257 0.005250 -0.028595 0.001324 0.027271 10.788690 16.712724 -0.406823 1.243519 6.333176 -2.791022 9.320169 0.000036 58 C 13.991724 10.198741 15.315321 -0.007215 36.624254 0.41582159E+03 0.95829206E+04 9.529112 6.738303 0.042524 2.027070 0.999229 26.548983 73.422334 0.649068 0.409473 -1.078147 0.044762 0.010503 0.016913 0.048989 -0.000242 -0.002132 0.010883 -0.001945 0.012981 -0.009850 -0.003154 0.013004 11.841695 18.439675 -1.656596 3.076304 6.800754 -3.406332 10.284655 0.000021 59 C 14.391421 9.490007 16.424829 -0.095265 31.723943 0.39604485E+03 0.90926546E+04 8.694089 6.636613 0.171771 2.039325 0.999764 28.307867 80.311023 0.639705 0.417042 -1.064249 0.019880 0.016577 0.001139 0.025910 0.006593 -0.019713 -0.002636 -0.012841 0.003775 -0.023464 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47.543652 0.67266873E+03 0.17110707E+05 10.436549 8.076190 0.243157 2.089876 0.996879 30.087444 81.483476 0.662211 0.363616 -1.134805 0.057435 0.069027 0.097235 0.132356 -0.028322 -0.030121 -0.002343 -0.140609 0.106704 -0.100218 0.041522 0.058696 12.236554 9.272862 -0.811888 3.300323 9.190965 -4.777465 18.245836 0.000012 142 O 8.265733 4.348154 6.390024 -0.722910 42.820090 0.66705124E+03 0.16984824E+05 9.783070 8.073667 0.117528 2.035429 0.997016 30.948273 84.709822 0.656433 0.366449 -1.129101 -0.000795 0.115998 -0.027270 0.119163 -0.051579 -0.010309 -0.039537 0.093961 -0.107461 -0.085060 -0.003000 0.088060 11.033432 8.684591 3.950319 -1.062081 14.806087 -3.215099 9.609617 0.000011 143 O 6.491941 2.473722 5.103631 -0.801861 53.109656 0.83665044E+03 0.22482213E+05 11.192352 8.978277 0.161850 2.016506 0.999000 33.045416 92.082140 0.630867 0.361304 -1.136242 -0.104664 0.024426 -0.112872 0.155857 -0.022220 0.028785 0.044927 -0.139693 0.025930 -0.091468 0.001008 0.090461 12.916610 16.220838 -2.161243 6.009394 9.019456 -3.367393 13.509535 -0.000010 144 O 6.207303 3.831439 3.385574 -0.620824 35.644884 0.54872860E+03 0.13292193E+05 8.664661 7.298211 0.303880 2.135115 0.997623 28.476340 75.759953 0.694641 0.364004 -1.132197 -0.060680 -0.016810 0.010739 0.063875 0.019735 -0.015678 0.033395 -0.154641 0.108870 -0.100907 0.017591 0.083317 9.739268 11.713380 2.462822 -3.400661 7.247355 -2.331389 10.257070 -0.000025 145 O 10.031963 2.966220 3.746900 -0.682783 46.669146 0.70801616E+03 0.18293859E+05 10.430218 8.372657 -0.030050 1.995864 0.997352 30.624358 84.369005 0.638453 0.371291 -1.125689 0.086144 -0.056482 0.003893 0.103083 -0.015868 0.049103 0.047918 -0.176357 0.036952 -0.118933 0.012143 0.106789 12.092190 14.750718 -1.813007 6.044668 6.928061 -2.146808 14.597791 -0.000023 146 O 7.800402 1.719386 2.195309 -0.660975 35.565902 0.56877725E+03 0.13905121E+05 8.606067 7.399884 0.315527 2.115484 0.997055 29.549389 79.034881 0.693960 0.361026 -1.134270 -0.011635 -0.067638 -0.053113 0.086783 -0.046687 -0.022465 0.000703 0.148144 0.089194 -0.102662 0.020836 0.081826 9.587543 10.076282 1.138665 4.443771 7.551352 0.905453 11.134994 -0.000044 147 O 7.066430 3.162293 0.738803 -0.639811 37.219065 0.59570921E+03 0.14698368E+05 8.848074 7.587521 0.466907 2.177119 0.996733 29.005934 77.343516 0.684975 0.362407 -1.135855 -0.031238 -0.053382 -0.067475 0.091533 -0.047902 -0.063604 -0.026786 -0.013301 -0.056577 -0.096514 0.028700 0.067814 9.814629 7.822017 1.518361 1.218573 13.157360 -2.032340 8.464509 -0.000031 148 O 9.948649 3.782774 0.733072 -0.635569 35.319461 0.54734822E+03 0.13234777E+05 8.535314 7.224463 0.407199 2.150953 0.997680 29.008371 76.808830 0.708393 0.357585 -1.138588 0.042202 -0.002761 -0.060277 0.073634 0.038347 0.069791 -0.027698 -0.079472 -0.081349 -0.109827 0.041043 0.068784 9.559164 12.408690 4.347711 -0.138058 8.969972 0.293188 7.298830 -0.000050 149 O 10.330570 5.491282 2.048382 -0.667147 37.878016 0.62228738E+03 0.15496355E+05 8.904960 7.692634 0.532670 2.184132 0.998064 29.550185 78.722147 0.689727 0.356607 -1.142378 0.064323 0.044030 -0.042340 0.088706 -0.060074 0.001596 0.005823 -0.103380 0.162176 -0.106374 0.048462 0.057912 9.899471 9.127115 -0.858179 -3.605903 8.940203 1.265857 11.631096 -0.000024 150 O 8.533848 5.387627 4.426568 -0.646989 36.913683 0.55240525E+03 0.13393034E+05 8.818430 7.287449 0.274299 2.116327 0.997827 28.799620 76.456275 0.700746 0.360516 -1.135822 -0.006430 0.057768 0.056777 0.081254 -0.061561 -0.018036 -0.018693 0.101749 0.032394 -0.091216 0.015610 0.075606 9.991995 6.610141 0.924896 1.730952 7.452554 2.266194 15.913289 -0.000026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000026 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= 176684 The rms potential error without charges in kcal/mol is= 15.93759 The rms potential error with partial charges in kcal/mol is= 2.38022 The RRMSE value at monopole order= 0.14935 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.37857 The RRMSE value at monopole order with cloud penetration is= 0.14924 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62935 The RRMSE value at dipole order= 0.03949 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62654 The RRMSE value at dipole order with cloud penetration= 0.03931 ****************************************************** 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.