80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.622000 0.000000 0.000000 }, { 0.000000 14.066000 0.000000 }, { -4.310965 -6.424852 12.945947 }] Gd 2.007824 -3.426072 7.060202 2.079721 Gd 6.318821 11.067220 5.885745 2.078821 H 0.970860 7.008162 8.603876 0.115544 H 0.939822 4.673857 8.917168 0.110519 H 6.135434 4.425910 6.902779 0.108709 H 6.036280 6.752648 6.757784 0.112230 H 0.453543 2.685953 9.657676 0.121248 H 0.774281 0.388086 9.548931 0.118479 H -1.527801 0.158268 6.273606 0.094190 H -1.735592 2.472559 6.252892 0.113286 H 2.451243 8.660517 2.936141 0.108528 H 2.529697 7.481211 0.947643 0.109543 H 7.176092 7.767247 0.688724 0.110365 H 7.162303 8.767588 2.760076 0.112684 H 5.281849 0.632986 4.342071 0.115949 H 5.250809 2.967291 4.028779 0.110524 H 1.824432 3.215238 6.043168 0.108907 H 1.725279 0.888500 6.188163 0.111400 H 4.764526 4.955195 3.288271 0.121142 H 5.085265 7.253062 3.397016 0.118600 H 2.783200 7.482880 6.672341 0.095833 H 2.575409 5.168589 6.693055 0.112877 H -1.859738 -1.019369 10.009806 0.106769 H -1.781273 0.159937 11.998304 0.110001 H 2.865124 -0.126099 12.257223 0.110238 H 2.851323 -1.126440 10.185871 0.111626 C -0.748370 8.571817 7.425795 0.689990 C -0.794928 7.084492 7.653644 -0.035986 C 0.262993 6.497957 8.282817 -0.108431 C 0.258683 5.084589 8.438168 -0.153777 C -0.756128 4.304622 7.884082 0.073483 C -1.801978 4.936533 7.262676 -0.147313 C -1.853711 6.335333 7.156520 -0.087030 C -0.672495 2.812082 7.941044 0.078502 C 0.086244 2.189178 8.963774 -0.151963 C 0.267306 0.813296 8.899044 -0.091025 C -0.307784 0.062073 7.878903 -0.028705 C -1.094975 0.671140 6.920903 -0.090805 C -1.250171 2.054071 6.926082 -0.141863 C 0.099174 -1.398189 7.754622 0.624604 C 0.485430 9.587105 4.305822 0.685466 C 0.525950 8.816497 3.052654 -0.031767 C 1.655431 8.446216 2.506335 -0.090525 C 1.707160 7.734183 1.302362 -0.155908 C 0.508700 7.398490 0.623995 0.083035 C 7.975353 7.876228 1.152189 -0.157917 C -0.646644 8.523246 2.379465 -0.090656 C 3.562625 -0.930669 5.520152 0.688849 C 3.516066 0.556656 5.292303 -0.035192 C 4.573984 1.143191 4.663130 -0.109524 C 4.569672 2.556559 4.507779 -0.153633 C 3.554864 3.336526 5.061865 0.072048 C 2.509017 2.704615 5.683271 -0.147313 C 2.457286 1.305815 5.789427 -0.085778 C 3.638498 4.829066 5.004903 0.080758 C 4.397231 5.451970 3.982173 -0.152715 C 4.578293 6.827852 4.046903 -0.090367 C 4.003208 7.579075 5.067044 -0.029734 C 3.216022 6.970008 6.025044 -0.091706 C 3.060826 5.587077 6.019865 -0.142753 C 4.410167 9.039337 5.191325 0.626374 C 4.796442 -1.945957 8.640125 0.684403 C 4.836969 -1.175349 9.893293 -0.031478 C -2.655548 -0.805068 10.439612 -0.088384 C -2.603813 -0.093035 11.643585 -0.155938 C -3.802269 0.242658 12.321952 0.079765 C 3.664382 -0.235080 11.793758 -0.156367 C 3.664379 -0.882098 10.566482 -0.090058 O 0.300066 9.146044 7.552665 -0.692255 O -1.871817 9.139121 7.135806 -0.666415 O -0.292268 -2.033515 6.716357 -0.761303 O 0.875156 -1.893099 8.567628 -0.598058 O 1.529556 9.855487 4.898746 -0.648326 O -0.648362 9.971674 4.707146 -0.719070 O 4.611060 -1.504896 5.393282 -0.692012 O 2.439180 -1.497973 5.810141 -0.665930 O 4.018731 9.674663 6.229590 -0.762067 O 5.186145 9.534247 4.378319 -0.598645 O 5.840565 -2.214339 8.047201 -0.647368 O 3.662648 -2.330526 8.238801 -0.718953 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 Gd 2.007824 -3.426072 7.060202 2.079721 162.740832 0.32896982E+04 0.11454059E+06 20.120242 15.744611 1.595824 2.242814 0.998105 77.714456 187.825562 0.622535 0.282578 -1.313104 0.025670 0.016375 -0.004809 0.030825 -0.067375 0.040889 -0.079503 -0.101604 0.112869 -0.103206 -0.038872 0.142078 26.295682 32.261845 5.199347 0.618836 29.358360 6.469149 17.266840 0.000001 2 Gd 6.318821 11.067220 5.885745 2.078821 162.746916 0.32899225E+04 0.11454837E+06 20.118077 15.742854 1.601127 2.244151 0.998087 77.734160 187.862589 0.622716 0.282496 -1.313222 0.027706 -0.016413 0.004613 0.032531 0.067297 -0.041338 -0.079338 -0.102450 0.114191 -0.103641 -0.038660 0.142301 26.292766 32.258775 -5.199122 -0.618305 29.353949 6.468472 17.265574 0.000001 3 H 0.970860 7.008162 8.603876 0.115544 1.185523 0.86996446E+01 0.85782901E+02 1.744621 1.645833 -0.946197 2.428751 0.998661 3.296177 8.761062 0.531993 1.167620 -0.737478 0.029435 0.018036 0.014819 0.037567 -0.000874 0.013855 0.003161 0.012278 -0.024217 -0.016261 -0.001407 0.017668 1.779311 1.961387 0.362529 0.185932 1.870598 0.119048 1.505948 0.000001 4 H 0.939822 4.673857 8.917168 0.110519 1.131620 0.82360947E+01 0.79971387E+02 1.675825 1.588578 -0.868522 2.460344 0.999235 3.262459 8.557133 0.548992 1.149019 -0.741709 0.027797 -0.013187 0.021564 0.037571 0.001984 0.014782 -0.001833 0.003719 -0.024306 -0.017795 0.002495 0.015300 1.705684 1.776538 -0.235684 0.267088 1.774713 -0.256903 1.565800 -0.000001 5 H 6.135434 4.425910 6.902779 0.108709 1.115966 0.82529012E+01 0.81886508E+02 1.785050 1.685134 -1.187540 2.313163 0.994999 3.673357 10.435172 0.478417 1.290309 -0.705457 -0.026583 -0.019119 -0.011711 0.034776 0.003883 0.005744 -0.000790 -0.001444 -0.028986 -0.011996 0.002634 0.009362 1.819978 2.064084 0.308051 0.345746 1.938251 0.147127 1.457598 0.000000 6 H 6.036280 6.752648 6.757784 0.112230 1.066317 0.75905473E+01 0.74334156E+02 1.775550 1.646426 -1.344194 2.236601 0.993446 3.819990 11.059530 0.467034 1.339191 -0.693491 -0.029175 0.018021 -0.013423 0.036825 -0.001771 0.004900 -0.001525 -0.000631 -0.022678 -0.009470 0.002463 0.007007 1.853522 2.209196 -0.376065 0.453067 1.817318 -0.228672 1.534051 0.000001 7 H 0.453543 2.685953 9.657676 0.121248 1.083819 0.78821103E+01 0.75797254E+02 1.638533 1.563797 -0.870014 2.469851 0.999186 3.191558 8.366390 0.547452 1.163455 -0.738432 0.014589 0.017018 0.030248 0.037648 -0.002049 0.013806 0.003564 -0.012875 0.017957 -0.018129 0.003650 0.014480 1.648032 1.423288 0.138995 0.216761 1.735703 0.202454 1.785104 -0.000000 8 H 0.774281 0.388086 9.548931 0.118479 0.976546 0.68163692E+01 0.64147450E+02 1.613624 1.516163 -0.838999 2.485229 0.999421 3.303013 8.987077 0.514648 1.264648 -0.712636 0.020902 -0.017375 0.028223 0.039184 -0.002322 0.010601 -0.002164 -0.007764 0.023157 -0.013223 -0.000535 0.013758 1.669348 1.667081 -0.258264 0.342964 1.600185 -0.276715 1.740777 0.000001 9 H -1.527801 0.158268 6.273606 0.094190 1.265704 0.96021170E+01 0.98787364E+02 1.922530 1.802007 -1.389946 2.200937 0.993264 3.892571 11.199887 0.469456 1.268169 -0.709678 -0.016313 -0.013292 -0.023437 0.031497 -0.001460 0.006573 -0.000413 -0.000513 0.020984 -0.007204 -0.002981 0.010186 1.980879 1.962382 0.290976 0.408275 2.104800 0.339484 1.875456 0.000002 10 H -1.735592 2.472559 6.252892 0.113286 1.080803 0.78945347E+01 0.77137113E+02 1.719155 1.626333 -1.207837 2.301525 0.996077 3.552179 9.875469 0.498937 1.256387 -0.713201 -0.015122 0.014427 -0.025887 0.033271 -0.001810 0.005387 -0.000744 -0.017203 0.019652 -0.013465 0.004988 0.008477 1.754429 1.755749 -0.271002 0.420191 1.798412 -0.266400 1.709126 0.000001 11 H 2.451243 8.660517 2.936141 0.108528 1.133433 0.80523990E+01 0.79181183E+02 1.787067 1.649128 -1.202762 2.305724 0.995460 3.607047 10.106196 0.491807 1.266528 -0.710770 0.031136 0.012696 0.015456 0.037007 0.005436 -0.000941 0.008399 0.022018 -0.018481 -0.016222 0.000811 0.015411 1.877191 2.277639 0.112643 0.531077 1.460855 0.184618 1.893079 0.000001 12 H 2.529697 7.481211 0.947643 0.109543 1.107351 0.80098045E+01 0.77613984E+02 1.677421 1.585725 -0.932684 2.430640 0.998613 3.335692 8.881327 0.536936 1.177241 -0.733617 0.034025 -0.007564 -0.012441 0.037010 -0.000220 -0.001326 0.011526 0.026804 -0.007977 -0.019825 0.004932 0.014893 1.712340 1.960258 -0.182244 -0.230904 1.377307 0.210049 1.799455 0.000001 13 H 7.176092 7.767247 0.688724 0.110365 1.094385 0.77344240E+01 0.73854960E+02 1.627104 1.528439 -0.862090 2.461942 0.999203 3.236641 8.391032 0.566311 1.132659 -0.745124 -0.029912 0.000580 -0.017594 0.034708 -0.005540 0.002348 0.007266 0.026248 -0.002515 -0.017323 0.002604 0.014719 1.672692 1.892556 0.063872 0.317392 1.323867 0.198584 1.801652 0.000001 14 H 7.162303 8.767588 2.760076 0.112684 1.121573 0.77922098E+01 0.75819360E+02 1.756426 1.608102 -1.133953 2.336645 0.996547 3.549448 9.817604 0.505811 1.244509 -0.715557 -0.034509 0.010223 0.016659 0.039660 -0.003148 0.002822 0.003335 0.023975 -0.001171 -0.013262 0.000237 0.013026 1.852629 2.271203 -0.176324 -0.474172 1.444874 0.220632 1.841811 0.000001 15 H 5.281849 0.632986 4.342071 0.115949 1.182474 0.86715788E+01 0.85429677E+02 1.740871 1.642570 -0.903075 2.448537 0.998879 3.292391 8.744598 0.532862 1.166758 -0.737678 0.029326 -0.018344 -0.014655 0.037567 0.000921 -0.013790 0.002976 0.012157 -0.023727 -0.016059 -0.001473 0.017532 1.775404 1.956713 -0.361106 -0.185236 1.866440 0.118603 1.503059 0.000001 16 H 5.250809 2.967291 4.028779 0.110524 1.131392 0.82339907E+01 0.79945175E+02 1.675467 1.588260 -0.863230 2.462447 0.999248 3.262682 8.557172 0.549111 1.148852 -0.741742 0.027600 0.013266 -0.021429 0.037376 -0.002010 -0.015056 -0.001831 0.003826 -0.024520 -0.018067 0.002475 0.015592 1.705334 1.776163 0.235502 -0.266932 1.774357 -0.256758 1.565482 -0.000001 17 H 1.824432 3.215238 6.043168 0.108907 1.118516 0.82777638E+01 0.82213745E+02 1.789393 1.688913 -1.195245 2.309976 0.994761 3.679121 10.464467 0.477245 1.292209 -0.705037 -0.026341 0.019029 0.011525 0.034479 -0.003728 -0.005822 -0.000656 -0.001286 -0.029013 -0.012004 0.002728 0.009276 1.824507 2.069639 -0.309444 -0.347188 1.943196 0.147761 1.460687 0.000000 18 H 1.725279 0.888500 6.188163 0.111400 1.069609 0.76196398E+01 0.74702230E+02 1.780299 1.650406 -1.350091 2.233736 0.993485 3.828271 11.095392 0.466046 1.340536 -0.693207 -0.029476 -0.017879 0.013479 0.037016 0.001950 -0.004989 -0.001717 -0.000657 -0.022580 -0.009518 0.002252 0.007266 1.858714 2.216005 0.377894 -0.455150 1.822324 -0.229764 1.537812 0.000001 19 H 4.764526 4.955195 3.288271 0.121142 1.084788 0.78907244E+01 0.75900904E+02 1.639566 1.564687 -0.871336 2.469229 0.999219 3.192589 8.370273 0.547276 1.163508 -0.738423 0.014695 -0.016966 -0.030215 0.037640 0.002212 -0.013795 0.003734 -0.013089 0.017491 -0.018250 0.003868 0.014383 1.649095 1.424098 -0.139179 -0.217050 1.736839 0.202760 1.786349 -0.000000 20 H 5.085265 7.253062 3.397016 0.118600 0.976717 0.68175182E+01 0.64157654E+02 1.613410 1.515965 -0.838435 2.485348 0.999457 3.302876 8.985146 0.514874 1.264106 -0.712749 0.021140 0.017444 -0.027992 0.039176 0.002325 -0.010671 -0.002174 -0.007852 0.023431 -0.013332 -0.000536 0.013868 1.669117 1.666863 0.258228 -0.342949 1.599926 -0.276672 1.740563 0.000001 21 H 2.783200 7.482880 6.672341 0.095833 1.269038 0.96375298E+01 0.99295635E+02 1.930016 1.808459 -1.419209 2.189026 0.993131 3.900477 11.250251 0.467153 1.272573 -0.708687 -0.015821 0.012820 0.022929 0.030666 0.001462 -0.006432 -0.000457 -0.000787 0.021014 -0.007196 -0.002870 0.010066 1.988868 1.970269 -0.292909 -0.410947 2.113627 0.341659 1.882708 0.000001 22 H 2.575409 5.168589 6.693055 0.112877 1.080752 0.78933114E+01 0.77108100E+02 1.717674 1.625105 -1.152530 2.326214 0.996423 3.551779 9.867381 0.499724 1.254685 -0.713573 -0.015673 -0.014703 0.026205 0.033890 0.001545 -0.005142 -0.000621 -0.017619 0.019717 -0.013513 0.005251 0.008262 1.752839 1.754006 0.270573 -0.419434 1.796980 -0.265941 1.707532 0.000001 23 H -1.859738 -1.019369 10.009806 0.106769 1.138190 0.80904543E+01 0.79623191E+02 1.789436 1.650981 -1.194796 2.307829 0.995457 3.613327 10.117298 0.492603 1.263405 -0.711441 0.031720 -0.012664 -0.015746 0.037609 -0.005326 0.000989 0.008509 0.021907 -0.018311 -0.016274 0.000995 0.015280 1.879854 2.281487 -0.113029 -0.532585 1.462401 0.185042 1.895675 0.000001 24 H -1.781273 0.159937 11.998304 0.110001 1.106854 0.80053362E+01 0.77553669E+02 1.676160 1.584671 -0.927490 2.432776 0.998635 3.335008 8.876215 0.537469 1.176332 -0.733817 0.033696 0.007356 0.012868 0.036812 0.000311 0.001149 0.011441 0.027027 -0.008837 -0.019809 0.004695 0.015113 1.711003 1.958477 0.181946 0.230479 1.376441 0.209775 1.798090 0.000001 25 H 2.865124 -0.126099 12.257223 0.110238 1.093363 0.77260532E+01 0.73763632E+02 1.627207 1.528521 -0.868792 2.459605 0.999149 3.234412 8.387789 0.565724 1.134009 -0.744816 -0.030047 -0.000585 0.017725 0.034890 0.005534 -0.002368 0.007286 0.025909 -0.002273 -0.017231 0.002710 0.014522 1.672805 1.892722 -0.063899 -0.317476 1.323924 0.198602 1.801769 0.000001 26 H 2.851323 -1.126440 10.185871 0.111626 1.124143 0.78120803E+01 0.76040225E+02 1.756905 1.608464 -1.122311 2.340850 0.996723 3.552645 9.819411 0.506689 1.241903 -0.716129 -0.034998 -0.010164 -0.016846 0.040149 0.003182 -0.002894 0.003386 0.023925 -0.001097 -0.013293 0.000271 0.013022 1.853158 2.272064 0.176448 0.474472 1.445168 0.220713 1.842243 0.000001 27 C -0.748370 8.571817 7.425795 0.689990 22.560162 0.22430324E+03 0.45386070E+04 7.496808 5.403727 -0.257313 1.993768 0.998857 21.323435 59.803874 0.620064 0.488183 -1.007104 -0.000451 0.081187 -0.000356 0.081189 -0.011930 -0.024447 0.046129 0.035465 0.339206 -0.085854 -0.042176 0.128030 9.333987 9.763332 0.400991 0.631138 13.808591 -1.321119 4.430039 0.000002 28 C -0.794928 7.084492 7.653644 -0.035986 36.298067 0.42251974E+03 0.97797870E+04 9.457717 6.779365 0.110430 2.044145 0.999271 26.907429 74.663714 0.648726 0.407908 -1.078790 -0.006558 -0.056130 0.009493 0.057303 -0.004348 -0.012911 0.006703 0.017691 -0.004727 -0.013131 -0.006901 0.020031 11.937117 10.051541 0.508243 2.155787 19.807575 -1.964702 5.952233 0.000001 29 C 0.262993 6.497957 8.282817 -0.108431 33.016364 0.42158414E+03 0.98530047E+04 8.993159 6.894873 0.066259 1.992125 0.999714 29.314001 84.513385 0.619758 0.422863 -1.058242 -0.009545 -0.021743 -0.007663 0.024952 0.011873 0.007124 0.013311 0.033157 -0.004320 -0.024933 -0.000915 0.025848 10.470718 9.198941 -0.582440 1.815116 16.260377 -1.836445 5.952835 0.000004 30 C 0.258683 5.084589 8.438168 -0.153777 34.480229 0.44727577E+03 0.10586538E+05 9.216934 7.070288 0.182332 2.023339 0.999724 29.810905 85.889354 0.617444 0.419112 -1.062872 -0.010334 0.030558 -0.004606 0.032585 -0.014882 0.021905 -0.017728 0.033690 -0.019383 -0.028313 -0.012852 0.041165 10.714905 8.657272 0.939883 1.642759 17.411442 -1.263902 6.076001 0.000001 31 C -0.756128 4.304622 7.884082 0.073483 37.112766 0.41021395E+03 0.94586292E+04 9.734931 6.768732 -0.074044 1.984138 0.999316 26.564817 74.431549 0.634239 0.418828 -1.067884 -0.002195 0.005694 0.000006 0.006103 0.001768 0.004622 -0.001113 -0.036183 0.019131 -0.022132 0.007046 0.015086 12.506754 9.611967 -1.326948 2.209389 21.876400 -1.757606 6.031896 0.000001 32 C -1.801978 4.936533 7.262676 -0.147313 35.734823 0.44271428E+03 0.10505944E+05 9.554478 7.100349 -0.018137 1.965060 0.999289 30.073185 88.236107 0.604404 0.427039 -1.052448 0.007355 0.023957 0.005234 0.025602 0.021936 -0.004857 0.015384 0.010727 -0.012696 -0.029651 0.003678 0.025973 11.462037 10.200938 -1.901017 2.671662 18.158856 -2.072483 6.026318 -0.000001 33 C -1.853711 6.335333 7.156520 -0.087030 35.245831 0.44296494E+03 0.10513541E+05 9.519588 7.149283 -0.150709 1.928626 0.999212 29.556227 86.730473 0.596403 0.432700 -1.048973 0.016724 -0.013333 0.017224 0.027461 -0.014113 -0.007329 -0.006512 0.016641 0.020988 -0.022804 0.008054 0.014750 11.319517 10.665136 0.312264 2.533045 17.457017 -1.184705 5.836399 0.000001 34 C -0.672495 2.812082 7.941044 0.078502 36.333568 0.42482866E+03 0.98765232E+04 9.638886 6.913528 -0.064391 1.988780 0.999396 26.624623 74.778043 0.624452 0.421907 -1.066491 -0.000703 -0.012289 0.001383 0.012387 -0.008274 0.004729 0.001315 -0.010615 -0.061927 -0.021701 0.001519 0.020182 12.201327 6.990314 -1.242247 2.168904 21.659605 -1.401434 7.954062 0.000001 35 C 0.086244 2.189178 8.963774 -0.151963 33.105949 0.44206699E+03 0.10431951E+05 8.963423 7.025906 0.192862 2.030321 0.999752 29.619546 85.191516 0.619842 0.418743 -1.063178 0.000085 -0.019517 -0.005453 0.020264 0.011643 0.016440 0.014175 -0.007981 0.036029 -0.020051 -0.010695 0.030746 10.268138 6.490349 -1.746276 1.965328 15.918458 -1.435210 8.395607 0.000000 36 C 0.267306 0.813296 8.899044 -0.091025 31.794705 0.42761010E+03 0.10029986E+05 8.795815 6.968349 0.138288 2.023387 0.999753 28.933014 83.582678 0.613212 0.425837 -1.056324 -0.011208 0.012079 -0.016159 0.023079 -0.007916 0.000504 -0.016485 0.032913 0.046097 -0.031436 0.009281 0.022154 9.971093 6.907911 -0.938689 1.885633 14.748546 0.391831 8.256823 0.000002 37 C -0.307784 0.062073 7.878903 -0.028705 36.474284 0.46632018E+03 0.11105707E+05 9.632322 7.242972 -0.116625 1.976317 0.998175 27.537182 78.487896 0.609626 0.421872 -1.065644 -0.010401 0.048758 0.002698 0.049928 0.004650 -0.005998 -0.001591 0.016469 0.033837 -0.015097 0.000308 0.014788 11.729139 8.428821 -2.484221 1.932203 18.351031 0.943790 8.407564 0.000002 38 C -1.094975 0.671140 6.920903 -0.090805 33.120654 0.43511723E+03 0.10307640E+05 9.157863 7.099024 -0.098617 1.943305 0.999335 29.806338 88.116448 0.595293 0.434332 -1.045301 0.007834 0.021497 0.012388 0.026018 0.005076 -0.018250 0.009833 0.045419 0.057022 -0.035619 0.000761 0.034858 10.640769 8.295202 -1.212175 2.487471 16.396441 -0.577285 7.230662 0.000003 39 C -1.250171 2.054071 6.926082 -0.141863 33.198130 0.43977497E+03 0.10397760E+05 9.061057 7.057244 0.104881 2.008984 0.999423 29.611306 86.149361 0.609994 0.424689 -1.056036 0.006809 -0.024532 0.004505 0.025855 -0.010169 -0.005345 -0.014913 0.018979 0.017386 -0.024944 0.010747 0.014196 10.403747 7.316000 -0.598198 2.267268 16.800846 0.194987 7.094396 0.000002 40 C 0.099174 -1.398189 7.754622 0.624604 23.301244 0.25714963E+03 0.54029665E+04 7.722325 5.802378 -0.352732 1.934924 0.998880 23.126488 66.854757 0.593748 0.490973 -1.002153 0.005059 -0.063191 -0.008942 0.064021 0.070802 -0.052946 -0.037943 0.081625 0.094233 -0.097819 -0.018061 0.115880 9.370587 7.963043 -2.132285 1.409304 13.273468 1.607596 6.875249 0.000001 41 C 0.485430 9.587105 4.305822 0.685466 22.952326 0.21755301E+03 0.43697909E+04 7.557316 5.305595 -0.119538 2.040816 0.999255 21.165531 59.199453 0.628458 0.485215 -1.008348 -0.005088 0.045010 0.060479 0.075561 0.025118 -0.019855 -0.086657 -0.084723 -0.098546 -0.085357 -0.032648 0.118005 9.560327 10.201226 -0.422028 0.021218 6.946113 4.487586 11.533642 0.000002 42 C 0.525950 8.816497 3.052654 -0.031767 35.469156 0.38744119E+03 0.87907745E+04 9.332453 6.502103 0.107401 2.052542 0.999440 26.306787 72.681205 0.659708 0.409198 -1.076081 -0.004252 -0.022076 -0.039711 0.045633 0.004984 0.002944 -0.011718 -0.004597 -0.028212 -0.016784 0.002811 0.013973 12.086911 10.850788 -0.642491 -0.277647 8.482797 6.796317 16.927147 0.000002 43 C 1.655431 8.446216 2.506335 -0.090525 33.855869 0.40003413E+03 0.92658943E+04 9.251097 6.771109 -0.057234 1.959808 0.999693 29.058448 84.540373 0.615265 0.429788 -1.049588 -0.019311 -0.007176 -0.022954 0.030843 0.020555 0.014900 -0.012866 -0.011975 -0.049561 -0.034562 0.004844 0.029718 11.329064 10.783761 -0.850362 0.078536 7.509352 5.353894 15.694079 0.000003 44 C 1.707160 7.734183 1.302362 -0.155908 37.571299 0.45518280E+03 0.10827733E+05 9.818688 7.150630 0.096862 1.995688 0.999625 29.975111 86.755104 0.611252 0.421244 -1.060864 -0.010547 0.015712 0.020157 0.027648 -0.009852 -0.023000 0.014702 0.050055 -0.025993 -0.031081 -0.012750 0.043832 12.274897 10.207109 0.330164 1.831555 7.845876 6.161518 18.771707 0.000003 45 C 0.508700 7.398490 0.623995 0.083035 40.371664 0.39820623E+03 0.91217306E+04 10.362095 6.682880 -0.130034 1.968792 0.999371 26.392636 73.916296 0.635750 0.420582 -1.065844 -0.003551 0.001409 0.008271 0.009110 0.006263 0.001703 0.009591 -0.000479 0.027919 -0.012619 -0.002617 0.015237 14.762143 10.230732 -0.285852 0.301773 9.740781 9.242623 24.314915 0.000002 46 C 7.975353 7.876228 1.152189 -0.157917 36.170434 0.42012915E+03 0.98002729E+04 9.538037 6.843943 0.090858 1.996772 0.999745 29.509479 84.706238 0.628043 0.418082 -1.062364 0.006264 0.015877 0.014161 0.022178 0.008160 0.022868 0.003383 0.030191 -0.020096 -0.020436 -0.013219 0.033654 12.012831 9.923902 -1.152038 -1.347916 7.734693 6.156198 18.379898 0.000002 47 C -0.646644 8.523246 2.379465 -0.090656 36.313067 0.42265073E+03 0.98928107E+04 9.647347 6.935746 -0.002268 1.974369 0.999693 29.104720 84.213101 0.613101 0.426811 -1.054864 0.029309 -0.010564 -0.014162 0.034223 -0.014164 -0.012928 -0.010944 0.024911 -0.033488 -0.028034 0.001906 0.026129 12.031201 11.149384 0.090841 0.061340 7.596654 5.759588 17.347564 0.000003 48 C 3.562625 -0.930669 5.520152 0.688849 22.575791 0.22448212E+03 0.45432019E+04 7.500710 5.406292 -0.257389 1.993354 0.998797 21.332576 59.838950 0.619837 0.488257 -1.007051 -0.000292 -0.081945 0.000692 0.081949 0.012081 0.025368 0.046223 0.035533 0.340445 -0.086091 -0.042638 0.128728 9.339131 9.768235 -0.401563 -0.631502 13.817103 -1.321924 4.432057 0.000002 49 C 3.516066 0.556656 5.292303 -0.035192 36.264764 0.42209290E+03 0.97668688E+04 9.450213 6.774489 0.117288 2.046241 0.999290 26.893819 74.600127 0.649206 0.407733 -1.078969 -0.005866 0.055816 -0.010006 0.057008 0.004677 0.012488 0.006324 0.017635 -0.007446 -0.012714 -0.007021 0.019734 11.927099 10.043882 -0.507521 -2.154509 19.789257 -1.962573 5.948157 0.000001 50 C 4.573984 1.143191 4.663130 -0.109524 33.056064 0.42217906E+03 0.98706587E+04 9.002447 6.901477 0.063879 1.991283 0.999718 29.330318 84.584076 0.619210 0.423076 -1.058080 -0.009185 0.022054 0.007301 0.024981 -0.010772 -0.007130 0.012891 0.032540 -0.003340 -0.024122 -0.000679 0.024800 10.482677 9.205844 0.586209 -1.816248 16.283344 -1.840363 5.958845 0.000004 51 C 4.569672 2.556559 4.507779 -0.153633 34.504975 0.44761483E+03 0.10597478E+05 9.224679 7.075484 0.178611 2.022012 0.999736 29.820995 85.954284 0.616835 0.419410 -1.062592 -0.010721 -0.030735 0.004405 0.032848 0.015057 -0.021959 -0.018046 0.033719 -0.020447 -0.028689 -0.012792 0.041481 10.724604 8.664376 -0.940988 -1.643884 17.428664 -1.264919 6.080770 0.000000 52 C 3.554864 3.336526 5.061865 0.072048 37.147938 0.41066992E+03 0.94718397E+04 9.740833 6.772356 -0.075669 1.983382 0.999305 26.580925 74.488999 0.634084 0.418811 -1.067888 -0.002296 -0.007519 0.000527 0.007879 -0.002068 -0.004451 -0.001426 -0.036827 0.019886 -0.022546 0.007163 0.015383 12.514673 9.618624 1.327275 -2.211353 21.890053 -1.758330 6.035342 0.000001 53 C 2.509017 2.704615 5.683271 -0.147313 35.694016 0.44212984E+03 0.10488129E+05 9.544382 7.093071 -0.014306 1.966403 0.999279 30.057644 88.160726 0.605073 0.426727 -1.052689 0.007484 -0.023488 -0.005356 0.025227 -0.021272 0.005112 0.015122 0.010350 -0.011786 -0.029115 0.004073 0.025041 11.448917 10.192233 1.896666 -2.670008 18.134007 -2.068192 6.020510 -0.000001 54 C 2.457286 1.305815 5.789427 -0.085778 35.199396 0.44223007E+03 0.10491522E+05 9.510335 7.142171 -0.145514 1.930358 0.999192 29.532717 86.636602 0.596860 0.432557 -1.049082 0.016854 0.012273 -0.017075 0.026949 0.014354 0.006386 -0.006698 0.016776 0.020513 -0.022783 0.008601 0.014182 11.308149 10.656922 -0.308782 -2.532286 17.435900 -1.184057 5.831626 0.000001 55 C 3.638498 4.829066 5.004903 0.080758 36.292810 0.42424246E+03 0.98599234E+04 9.634591 6.910668 -0.062769 1.989466 0.999409 26.602937 74.716583 0.624294 0.422141 -1.066297 -0.000683 0.011795 -0.001058 0.011862 0.007743 -0.004197 0.001608 -0.012336 -0.067501 -0.023317 0.002164 0.021153 12.195560 6.987111 1.240639 -2.167891 21.648880 -1.399298 7.950688 0.000001 56 C 4.397231 5.451970 3.982173 -0.152715 33.095190 0.44189723E+03 0.10426280E+05 8.958739 7.022347 0.193370 2.030599 0.999742 29.616439 85.158045 0.620331 0.418480 -1.063413 0.000483 0.018227 0.004331 0.018741 -0.011540 -0.016491 0.014076 -0.006986 0.037064 -0.019825 -0.010948 0.030773 10.262452 6.486937 1.744261 -1.964622 15.908702 -1.432484 8.391716 0.000000 57 C 4.578293 6.827852 4.046903 -0.090367 31.782635 0.42741681E+03 0.10024173E+05 8.793242 6.966483 0.141405 2.024417 0.999757 28.926628 83.554945 0.613341 0.425801 -1.056361 -0.011734 -0.012876 0.016277 0.023842 0.008364 -0.000048 -0.016902 0.032109 0.046653 -0.031631 0.009153 0.022478 9.967839 6.906109 0.937978 -1.885523 14.742665 0.392353 8.254744 0.000002 58 C 4.003208 7.579075 5.067044 -0.029734 36.519604 0.46701303E+03 0.11126657E+05 9.640586 7.248758 -0.119998 1.974935 0.998174 27.559960 78.575913 0.609314 0.421919 -1.065583 -0.010746 -0.048997 -0.003099 0.050257 -0.005122 0.006871 -0.001708 0.015892 0.031886 -0.014772 -0.000396 0.015168 11.739326 8.437129 2.487421 -1.935531 18.365623 0.943787 8.415227 0.000002 59 C 3.216022 6.970008 6.025044 -0.091706 33.124149 0.43513543E+03 0.10308233E+05 9.155549 7.096135 -0.093441 1.944868 0.999383 29.817175 88.150718 0.595793 0.433961 -1.045519 0.008906 -0.022636 -0.013797 0.027965 -0.004109 0.019029 0.008421 0.045390 0.055493 -0.034518 -0.000851 0.035369 10.638031 8.293162 1.207954 -2.488774 16.390195 -0.573239 7.230737 0.000003 60 C 3.060826 5.587077 6.019865 -0.142753 33.231884 0.44028101E+03 0.10412366E+05 9.066078 7.060558 0.099831 2.007261 0.999438 29.629729 86.204386 0.609968 0.424599 -1.056128 0.006743 0.024318 -0.003704 0.025506 0.010298 0.006229 -0.015627 0.020499 0.016046 -0.026179 0.011837 0.014342 10.410359 7.318049 0.596582 -2.267067 16.816505 0.197647 7.096523 0.000002 61 C 4.410167 9.039337 5.191325 0.626374 23.269576 0.25674059E+03 0.53924360E+04 7.717022 5.798921 -0.355936 1.934233 0.998867 23.107921 66.797596 0.593724 0.491169 -1.002014 0.005122 0.063684 0.008982 0.064518 -0.070718 0.052576 -0.037732 0.080247 0.091409 -0.096913 -0.018259 0.115173 9.363511 7.957817 2.130985 -1.408830 13.261784 1.605411 6.870933 0.000001 62 C 4.796442 -1.945957 8.640125 0.684403 22.966648 0.21771617E+03 0.43737391E+04 7.558900 5.306462 -0.117034 2.041390 0.999216 21.175214 59.224493 0.628627 0.485010 -1.008489 -0.005805 -0.044902 -0.059527 0.074789 -0.025723 0.019815 -0.086998 -0.086088 -0.099495 -0.085627 -0.033355 0.118983 9.562548 10.203219 0.422058 -0.021201 6.947822 4.489053 11.536602 0.000002 63 C 4.836969 -1.175349 9.893293 -0.031478 35.530665 0.38815725E+03 0.88119288E+04 9.346207 6.510290 0.106069 2.051621 0.999457 26.330674 72.790158 0.658899 0.409472 -1.075798 -0.004323 0.022608 0.039587 0.045793 -0.005536 -0.002829 -0.011170 -0.002476 -0.028444 -0.016643 0.003360 0.013284 12.106800 10.866355 0.643562 0.278238 8.496384 6.809776 16.957661 0.000002 64 C -2.655548 -0.805068 10.439612 -0.088384 33.766136 0.39866056E+03 0.92262776E+04 9.236100 6.760257 -0.057045 1.960532 0.999674 29.010609 84.369591 0.615642 0.429887 -1.049512 -0.017558 0.006924 0.022583 0.029432 -0.021556 -0.016179 -0.012308 -0.011273 -0.050148 -0.035695 0.005056 0.030639 11.309992 10.769085 0.847723 -0.080711 7.496607 5.343034 15.664283 0.000003 65 C -2.603813 -0.093035 11.643585 -0.155938 37.598975 0.45556620E+03 0.10839581E+05 9.826051 7.155721 0.094135 1.994799 0.999620 29.984578 86.805109 0.610743 0.421489 -1.060666 -0.011683 -0.015175 -0.020201 0.027836 0.009302 0.021537 0.014602 0.050047 -0.027829 -0.030929 -0.011681 0.042609 12.285090 10.213214 -0.331323 -1.834968 7.852204 6.167697 18.789853 0.000003 66 C -3.802269 0.242658 12.321952 0.079765 40.434660 0.39900029E+03 0.91434517E+04 10.366111 6.685145 -0.125568 1.969770 0.999383 26.425804 73.996479 0.636340 0.420029 -1.066313 -0.003526 -0.001620 -0.008168 0.009043 -0.006185 -0.001857 0.009242 -0.001710 0.026491 -0.012022 -0.002818 0.014840 14.768301 10.233986 0.285756 -0.302325 9.744801 9.247049 24.326117 0.000002 67 C 3.664382 -0.235080 11.793758 -0.156367 36.157021 0.41995471E+03 0.97952442E+04 9.536035 6.842657 0.094287 1.997697 0.999700 29.501265 84.680138 0.628080 0.418098 -1.062347 0.006797 -0.015521 -0.014177 0.022093 -0.008335 -0.022351 0.003540 0.030498 -0.019580 -0.019839 -0.013550 0.033389 12.010157 9.921949 1.151425 1.346797 7.733108 6.154705 18.375414 0.000002 68 C 3.664379 -0.882098 10.566482 -0.090058 36.273215 0.42204080E+03 0.98750417E+04 9.641124 6.931435 -0.001709 1.974922 0.999674 29.085425 84.144434 0.613195 0.426897 -1.054804 0.028467 0.009616 0.013613 0.032987 0.014575 0.013802 -0.010465 0.024492 -0.036178 -0.028460 0.001424 0.027036 12.023122 11.142697 -0.090852 -0.061374 7.591851 5.755247 17.334817 0.000003 69 O 0.300066 9.146044 7.552665 -0.692255 42.901654 0.60106475E+03 0.14902591E+05 9.775134 7.615711 0.240181 2.085206 0.998513 29.842715 80.451169 0.682707 0.361852 -1.133327 -0.104729 -0.038781 0.022511 0.113925 0.008568 -0.033498 0.037627 0.023598 0.278717 -0.074520 -0.033868 0.108388 11.939400 15.018601 6.516781 -0.280035 14.666533 -0.313886 6.133066 0.000002 70 O -1.871817 9.139121 7.135806 -0.666415 41.024943 0.61796524E+03 0.15374136E+05 9.477076 7.716412 0.297796 2.124669 0.996436 29.175344 77.888472 0.681367 0.361325 -1.137727 0.008234 -0.055106 0.055343 0.078532 -0.032481 0.004468 0.032641 0.117191 0.120559 -0.095014 0.043720 0.051293 11.233165 14.456902 -5.217377 1.772120 12.947446 -1.272553 6.295147 0.000002 71 O -0.292268 -2.033515 6.716357 -0.761303 53.378905 0.83003795E+03 0.22332823E+05 11.435344 9.046519 -0.234191 1.908649 0.997535 32.696893 92.142262 0.615693 0.369740 -1.126038 0.045115 0.062423 0.031943 0.083381 0.059143 -0.053349 0.008572 0.010221 0.209038 -0.105020 0.009931 0.095089 14.011720 13.378348 2.671081 1.935882 17.083601 6.298800 11.573210 0.000001 72 O 0.875156 -1.893099 8.567628 -0.598058 32.597836 0.49086988E+03 0.11560202E+05 8.102752 6.845658 0.457285 2.191278 0.997240 27.875109 73.044499 0.726460 0.358010 -1.137279 -0.040142 0.046324 0.046683 0.077049 0.034036 -0.006746 -0.059061 0.118405 0.031551 -0.101571 0.027493 0.074078 9.120193 10.883793 -2.760635 2.387410 8.653722 -0.624953 7.823066 0.000001 73 O 1.529556 9.855487 4.898746 -0.648326 42.897158 0.61867396E+03 0.15425956E+05 9.821901 7.781129 0.160768 2.087052 0.995378 28.956617 77.880334 0.669362 0.366990 -1.131123 -0.016330 0.000551 -0.080422 0.082065 0.023642 0.015319 -0.064719 -0.007524 -0.115435 -0.085901 0.019025 0.066876 11.865343 15.411215 2.518833 5.316361 8.774144 3.565846 11.410669 0.000002 74 O -0.648362 9.971674 4.707146 -0.719070 49.638073 0.67566157E+03 0.17220686E+05 10.793566 8.087377 0.178782 2.062725 0.997702 30.442907 82.758855 0.662014 0.363009 -1.134305 0.072882 -0.064560 -0.031097 0.102210 0.015662 -0.024043 -0.050329 -0.033710 -0.111699 -0.066196 -0.004235 0.070431 13.660272 18.808910 -4.438653 -6.302581 9.848181 4.267443 12.323724 0.000002 75 O 4.611060 -1.504896 5.393282 -0.692012 42.892337 0.60090946E+03 0.14897631E+05 9.773076 7.614187 0.240358 2.085384 0.998518 29.841363 80.441921 0.682855 0.361801 -1.133379 -0.104150 0.038180 -0.022874 0.113261 -0.008877 0.033814 0.037498 0.024161 0.277354 -0.074743 -0.033303 0.108046 11.936677 15.015179 -6.515819 0.279647 14.662855 -0.313669 6.131998 0.000002 76 O 2.439180 -1.497973 5.810141 -0.665930 41.005858 0.61762611E+03 0.15363625E+05 9.474227 7.714425 0.297826 2.124775 0.996388 29.167662 77.863281 0.681436 0.361337 -1.137715 0.009003 0.055572 -0.055404 0.078987 0.033104 -0.004564 0.032780 0.118715 0.118447 -0.095705 0.044111 0.051594 11.229219 14.452018 5.215022 -1.771387 12.942329 -1.271784 6.293310 0.000002 77 O 4.018731 9.674663 6.229590 -0.762067 53.372389 0.82997151E+03 0.22329488E+05 11.431809 9.044177 -0.228322 1.910333 0.997584 32.697928 92.127149 0.616005 0.369578 -1.126217 0.045597 -0.061794 -0.031064 0.082841 -0.059155 0.053543 0.007913 0.010633 0.208028 -0.104736 0.009517 0.095219 14.006962 13.373839 -2.669285 -1.935281 17.077276 6.296137 11.569773 0.000001 78 O 5.186145 9.534247 4.378319 -0.598645 32.633574 0.49154091E+03 0.11580223E+05 8.109698 6.851087 0.393350 2.170269 0.996932 27.887246 73.095053 0.726036 0.358089 -1.137191 -0.039704 -0.046490 -0.046960 0.077091 -0.033767 0.006970 -0.059562 0.117198 0.031690 -0.101418 0.027474 0.073944 9.128565 10.894366 2.764082 -2.389655 8.661820 -0.625467 7.829508 0.000001 79 O 5.840565 -2.214339 8.047201 -0.647368 42.882743 0.61839222E+03 0.15417304E+05 9.820535 7.779924 0.161942 2.087472 0.995348 28.948336 77.856086 0.669335 0.367044 -1.131072 -0.017061 -0.000253 0.080466 0.082255 -0.023969 -0.014800 -0.064577 -0.007668 -0.115996 -0.085732 0.018634 0.067098 11.863820 15.408425 -2.519377 -5.316425 8.773128 3.565929 11.409906 0.000002 80 O 3.662648 -2.330526 8.238801 -0.718953 49.617462 0.67533549E+03 0.17209688E+05 10.788975 8.084073 0.178135 2.062410 0.997612 30.440107 82.735206 0.662339 0.362888 -1.134440 0.073323 0.064360 0.031071 0.102391 -0.016004 0.023767 -0.050450 -0.033400 -0.110516 -0.065866 -0.004606 0.070472 13.654260 18.799664 4.437242 6.300458 9.844398 4.265700 12.318717 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000120 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 135821 The rms potential error without charges in kcal/mol is= 3.34255 The rms potential error with partial charges in kcal/mol is= 0.86866 The RRMSE value at monopole order= 0.25988 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87522 The RRMSE value at monopole order with cloud penetration is= 0.26184 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57844 The RRMSE value at dipole order= 0.17305 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57554 The RRMSE value at dipole order with cloud penetration= 0.17219 ****************************************************** 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.