264 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.287000 0.000000 0.000000 }, { -8.752157 16.056591 0.000000 }, { -4.767544 -8.028501 15.723488 }] Cd 10.390437 2.405011 1.925656 0.657291 Cd 7.369624 0.624156 3.374418 0.720724 Cd 3.708861 -0.089488 4.054144 0.654188 Cd -6.193041 12.425591 3.237623 0.647958 Cd -8.044336 10.636530 6.019423 0.714146 Cd 7.427912 8.732437 7.705767 0.654788 Cd -7.628697 2.245735 13.797832 0.657302 Cd 10.540436 -1.258918 12.349070 0.720746 Cd 11.665885 -4.814721 11.669344 0.654168 Cd 0.354419 8.537367 12.485865 0.647954 Cd -0.330364 6.055697 9.704065 0.714124 Cd -0.655054 2.672996 8.017721 0.654819 Cd 2.658460 0.705342 8.017564 0.657321 Cd 5.473480 2.608347 9.705637 0.720732 Cd 7.325567 4.395971 12.488852 0.654181 Cd -9.808971 7.935898 11.669187 0.647928 Cd -6.149054 8.650889 12.347498 0.714159 Cd 5.622788 -5.623359 13.795474 0.654766 Cd 4.114398 10.700092 7.705924 0.657299 Cd 13.190214 -1.973996 6.017851 0.720745 Cd 13.873442 0.507828 3.234636 0.654170 Cd -1.856966 3.213915 4.054301 0.647934 Cd -2.980806 6.769655 3.375990 0.714142 Cd -2.861048 10.274106 1.928014 0.654800 H 12.026301 6.803945 2.746893 0.179045 H 10.828320 6.027600 3.396273 0.194962 H 11.146199 5.845377 1.872667 0.196568 H 8.275201 -1.597706 5.751652 0.176982 H 9.312143 -1.388183 6.907328 0.174253 H 9.481887 -2.583583 5.908887 0.187475 H -7.577101 6.705842 14.800519 0.175590 H -3.330612 15.415125 0.388370 0.193835 H -2.386362 14.165921 0.476422 0.177418 H 4.990323 4.123135 15.122851 0.192812 H 5.617898 5.524871 15.431031 0.192393 H 9.956052 12.611638 0.885232 0.184892 H -5.128783 10.329905 7.831869 0.174846 H -4.601984 9.547933 9.083459 0.178436 H -5.146071 11.009081 9.243839 0.190461 H 6.984201 5.026434 6.221784 0.195274 H 5.769500 5.964938 6.544116 0.195364 H 5.670308 4.427516 6.835000 0.180961 H -4.549200 5.787429 12.976595 0.179031 H -4.657493 4.364020 12.327215 0.194952 H -4.969650 4.555877 13.850821 0.196578 H 8.156196 -1.527112 9.971836 0.176990 H 7.843902 -0.516335 8.816160 0.174265 H 6.713046 -0.939439 9.814601 0.187481 H 14.281880 4.584947 0.922969 0.175567 H 10.361483 -3.575200 15.335118 0.193838 H 8.812724 -3.343984 15.247066 0.177414 H 5.999415 14.383486 0.600637 0.192786 H 6.929833 15.605397 0.292457 0.192406 H 1.540939 6.749194 14.838256 0.184891 H -1.994945 8.468946 7.891619 0.174849 H -2.933649 8.557273 6.640029 0.178446 H -1.390311 8.778856 6.479649 0.190414 H -3.696710 0.509673 9.501704 0.195275 H -2.291312 -0.107699 9.179372 0.195363 H -3.593742 -0.930596 8.888488 0.180982 H 1.006900 -3.684301 8.857041 0.179028 H 2.218391 -2.916001 9.490697 0.194952 H 0.905486 -2.142871 9.124340 0.196578 H 8.256852 2.639602 7.792561 0.176978 H 8.888223 1.439382 7.007959 0.174264 H 8.510292 2.758441 6.251659 0.187487 H 3.005005 6.868077 9.938817 0.175587 H 3.969486 5.923939 10.734425 0.193857 H 4.347461 6.387993 9.284720 0.177420 H -3.627773 -4.932762 13.537923 0.192787 H -4.141787 -6.401942 13.714026 0.192401 H -2.603800 -6.118542 13.602389 0.184905 H -5.216117 6.672190 9.684096 0.174855 H -3.933999 6.379971 8.831883 0.178437 H -4.295735 5.456701 10.045736 0.190403 H 6.089505 -1.930966 12.284761 0.195295 H 6.271296 -2.256132 13.808367 0.195384 H 7.222225 -1.224486 13.108672 0.180989 H 1.050596 7.149107 6.866447 0.179034 H 1.145380 8.580561 6.232791 0.194955 H 2.452563 7.797797 6.599148 0.196576 H 11.885506 0.484805 7.930927 0.176980 H 10.529487 0.464724 8.715529 0.174275 H 11.868530 0.764170 9.471829 0.187475 H -0.175186 -2.102686 5.784671 0.175578 H -1.465758 -1.707684 4.989063 0.193844 H -1.239225 -1.153750 6.438768 0.177410 H 2.172633 2.482320 2.185565 0.192798 H 1.128654 1.327854 2.009462 0.192380 H 0.641407 2.813890 2.121099 0.184908 H -5.164714 6.641730 6.039392 0.174836 H -6.034926 7.627593 6.891605 0.178389 H -6.672442 6.868133 5.677752 0.190451 H 0.157601 12.451039 3.438727 0.195294 H -0.214887 12.455073 1.915121 0.195362 H 0.235807 13.783746 2.614816 0.180982 C 12.413373 4.884375 3.056646 0.402188 C 11.529451 5.982650 2.742176 -0.557597 C 10.059220 -0.767571 5.062963 0.360517 C 9.199198 -1.670767 5.998511 -0.546020 C -1.402377 15.859898 -0.014151 0.406523 C -2.586790 14.964743 -0.018868 -0.554637 C -6.541761 12.003105 0.004717 0.397398 C 10.324332 12.640551 -0.001572 -0.548131 C -6.671546 9.625808 9.022137 0.357320 C -5.254038 10.180567 8.772134 -0.546140 C 6.784551 5.407753 8.176214 0.391665 C 6.256630 5.186992 6.828711 -0.554891 C -6.419893 5.208593 12.666842 0.402162 C -5.032531 4.958106 12.981312 -0.557580 C 8.031240 0.436600 10.660525 0.360537 C 7.649825 -0.750773 9.724977 -0.546066 C 14.596692 6.359213 0.014151 0.406465 C 14.377577 4.890837 0.018868 -0.554625 C 13.670009 0.000803 -0.004717 0.397439 C 6.157598 15.114872 0.001572 -0.548117 C -1.874781 6.777399 6.701351 0.357326 C -2.066108 8.287519 6.951354 -0.546117 C -3.266317 0.516924 7.547274 0.391655 C -3.207509 -0.052300 8.894777 -0.554889 C 2.015057 -2.593238 7.544130 0.402114 C 1.492935 -2.856583 8.864903 -0.557537 C 6.835172 1.594332 6.682482 0.360527 C 8.260303 2.161929 6.960788 -0.546055 C 2.925445 4.954140 9.303588 0.406495 C 3.623149 6.138306 9.864916 -0.554681 C -3.560160 -6.004516 11.753307 0.397397 C -3.474999 -5.848787 13.300498 -0.548124 C -3.481393 7.262257 10.651091 0.357319 C -4.309437 6.357480 9.715543 -0.546114 C 7.654614 -3.123172 12.651118 0.391655 C 6.730541 -2.040160 12.992318 -0.554981 C 1.526061 8.556450 8.179358 0.402117 C 1.544743 7.972008 6.858585 -0.557554 C 11.648123 -1.263772 9.041006 0.360536 C 11.464429 0.259199 8.762700 -0.546053 C -1.817619 -3.088569 6.419900 0.406512 C -1.111794 -1.909205 5.858572 -0.554627 C 1.199210 2.028698 3.970181 0.397452 C 1.295211 2.178045 2.422990 -0.548127 C -5.476839 8.447306 5.072397 0.357328 C -5.874976 7.287205 6.007945 -0.546063 C -1.638251 13.254676 3.072370 0.391685 C -0.245063 12.961647 2.731170 -0.554948 N 12.120256 3.568539 2.941865 -0.252808 N 13.231008 2.904594 3.311367 -0.052457 N -4.128866 3.785294 3.655711 -0.056006 N -4.615941 5.034498 3.507910 -0.278935 N 9.515398 0.028848 4.151001 -0.262283 N 10.587191 0.617329 3.555081 -0.054499 N 11.679256 0.162118 4.106975 -0.023296 N 11.416329 -0.702542 5.061391 -0.250677 N 7.975016 0.246454 1.105361 -0.265018 N 8.973361 0.991486 0.639946 -0.037123 N 4.219347 -7.045026 15.083542 -0.037578 N -5.542049 8.288221 14.622844 -0.261559 N -5.843576 11.725311 1.095927 -0.246558 N -4.675495 11.274930 0.641518 -0.032427 N -9.441748 3.223966 15.081970 -0.054030 N 7.644731 3.693628 14.627561 -0.249498 N -7.687144 9.729384 8.177786 -0.252829 N -8.712985 9.150536 8.783140 -0.053480 N -8.334204 8.710570 9.974981 -0.031216 N -7.058114 8.977910 10.155801 -0.253829 N 7.338181 6.607978 8.596031 -0.247774 N 7.645463 6.423310 9.885357 -0.051080 N 7.312325 5.172497 10.253287 -0.064082 N 6.772234 4.546304 9.177800 -0.271994 N -7.434957 4.321464 12.781623 -0.252789 N -8.549522 4.978987 12.412121 -0.052485 N -8.219956 6.214546 12.067777 -0.055995 N -6.890002 6.384744 12.215578 -0.278923 N 8.990781 0.340248 11.572487 -0.262220 N 8.994518 1.562950 12.168407 -0.054591 N 8.072174 2.303969 11.616513 -0.023306 N 7.438825 1.659309 10.662097 -0.250663 N 9.919026 -0.908191 14.618127 -0.264995 N -8.191626 0.324949 15.083542 -0.037132 N -3.437612 8.361461 0.639946 -0.037668 N -3.589717 7.129112 1.100644 -0.261426 N -0.427738 8.508999 14.627561 -0.246556 N 7.369919 -6.737543 15.081970 -0.032413 N 12.117102 1.281308 0.641518 -0.054018 N 13.104043 0.451979 1.095927 -0.249573 N -1.297786 5.935220 7.545702 -0.252812 N -1.315057 4.757477 6.940348 -0.053468 N -1.882628 4.879523 5.748507 -0.031265 N -2.258628 6.127925 5.567687 -0.253793 N -2.477440 1.577467 7.127457 -0.247796 N -2.786630 1.758923 5.838131 -0.051100 N 14.561560 0.867787 5.470201 -0.064049 N 14.270213 0.093846 6.545688 -0.271993 N 2.570457 -1.433144 7.124312 -0.252793 N 2.890085 -1.618581 5.830269 -0.052471 N -6.194337 13.204066 5.482780 -0.056007 N -6.742869 12.569817 6.539399 -0.278893 N 5.843170 1.709928 7.556708 -0.262241 N 4.793018 1.108617 6.935631 -0.054567 N 5.182704 0.683935 5.764231 -0.023303 N 6.451482 0.951280 5.548819 -0.250642 N 3.530485 3.780407 8.992263 -0.264978 N 2.542963 3.028965 8.514269 -0.037144 N 1.442469 3.682468 8.498545 -0.037632 N 1.627014 4.895537 8.996980 -0.261478 N -11.434122 9.393765 11.011159 -0.246446 N 6.355382 9.445965 9.776865 -0.032488 N 5.261719 10.117130 9.764286 -0.054039 N 13.729940 -5.527626 11.036316 -0.249541 N -3.988100 8.062666 11.577204 -0.252787 N -2.946045 8.631864 12.163690 -0.053502 N -1.826862 8.182287 11.613368 -0.031356 N -2.121424 7.332103 10.652663 -0.253701 N 7.344333 -4.467914 12.787913 -0.247763 N 8.453895 -5.124623 12.429417 -0.051108 N 9.406230 -4.241506 12.077211 -0.064049 N 8.897209 -2.992305 12.221867 -0.271974 N 2.278841 9.599321 8.599176 -0.252767 N 1.963028 9.791180 9.893219 -0.052482 N 1.038600 8.908866 10.240708 -0.055987 N 0.744253 8.123712 9.184089 -0.278925 N 12.224406 -2.079435 8.166780 -0.262302 N 12.199028 -3.289308 8.787857 -0.054530 N 11.639622 -3.150433 9.959257 -0.023309 N 11.267119 -1.908459 10.174669 -0.250630 N 15.149228 -3.119081 6.731225 -0.264996 N 6.209901 11.710780 7.209219 -0.037135 N 7.310394 11.057277 7.224943 -0.037635 N -9.999806 11.799901 6.726508 -0.261502 N 0.200876 2.484696 4.712329 -0.246543 N 0.484792 2.072828 5.946623 -0.032462 N 1.597525 1.433776 5.959202 -0.053980 N 2.095041 1.381608 4.687172 -0.249603 N -4.531529 8.385500 4.146284 -0.252863 N -4.530473 9.572893 3.559798 -0.053459 N -5.460866 10.340391 4.110120 -0.031308 N -6.066393 9.674833 5.070825 -0.253762 N -2.670476 12.338649 2.935575 -0.247792 N -3.778130 12.998570 3.294071 -0.051043 N 5.293640 -1.799189 3.646277 -0.064099 N 6.634099 -1.648255 3.501621 -0.272021 Cl 8.363471 3.045491 3.320014 -0.477550 Cl 5.073918 1.374090 2.491229 -0.455689 Cl 2.108487 -1.254293 2.456481 -0.437549 Cl 9.751487 11.538540 3.659799 -0.450009 Cl 8.877733 8.434694 5.638915 -0.475239 Cl 5.078071 8.548040 6.710627 -0.461758 Cl -6.096207 0.772561 12.403474 -0.477557 Cl -5.989385 -2.915729 13.232259 -0.455683 Cl 11.409062 -6.777420 13.267007 -0.437547 Cl 0.696671 6.056067 12.063689 -0.449993 Cl -1.610398 3.803434 10.084573 -0.475240 Cl 0.307658 0.521481 9.012861 -0.461783 Cl 4.104598 0.409713 10.087404 -0.477561 Cl 4.983331 3.512703 12.062431 -0.455687 Cl -11.406565 6.775467 13.270152 -0.437551 Cl 0.306284 -6.652097 13.230372 -0.450005 Cl 3.598412 -4.984369 12.396870 -0.475240 Cl 10.228227 4.081184 -0.001730 -0.461750 Cl 3.162737 11.828416 5.636084 -0.477571 Cl 5.466734 14.085115 3.661057 -0.455687 Cl -2.111229 1.255834 2.453336 -0.437532 Cl -1.219845 5.113671 2.493116 -0.449997 Cl -1.331149 8.802421 3.326618 -0.475245 Cl -1.311814 10.933976 0.001730 -0.461745 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 Cd 10.390437 2.405011 1.925656 0.657291 218.255347 0.55691657E+04 0.22657199E+06 29.056055 24.597398 1.040095 1.961214 0.997862 88.669958 250.601758 0.369548 0.407399 -1.169836 -0.032649 0.075255 0.010704 0.082727 -0.062264 0.003366 -0.030660 -0.014294 -0.061773 -0.061276 -0.018160 0.079436 34.051692 37.756282 10.220041 -0.756288 27.511440 0.287373 36.887356 -0.000001 2 Cd 7.369624 0.624156 3.374418 0.720724 184.287559 0.46918369E+04 0.18333997E+06 26.356214 22.823239 1.011469 1.969342 0.997933 86.034694 240.301270 0.376486 0.416335 -1.160537 -0.017594 0.057164 -0.020810 0.063327 0.020422 0.007648 -0.018762 0.017891 -0.124416 -0.049828 0.006600 0.043228 30.206569 35.189840 4.248393 -4.270669 22.430158 2.146871 32.999707 0.000001 3 Cd 3.708861 -0.089488 4.054144 0.654188 198.766475 0.50672243E+04 0.20204461E+06 27.713000 23.763908 0.985198 1.945948 0.997946 88.835153 251.405753 0.367563 0.417924 -1.158349 -0.033793 0.025259 -0.061666 0.074717 0.024939 0.005564 -0.018064 -0.016581 0.077091 -0.042578 0.007740 0.034837 31.987419 39.808680 -2.718694 -4.880001 29.937472 5.264003 26.216104 -0.000001 4 Cd -6.193041 12.425591 3.237623 0.647958 198.274777 0.50557216E+04 0.20155213E+06 27.703771 23.762517 0.981494 1.943068 0.998080 89.116201 252.509880 0.366833 0.418825 -1.157262 -0.052618 0.027247 -0.038599 0.070717 0.002151 0.011159 -0.012397 0.021192 -0.131280 -0.048027 0.013944 0.034083 31.956069 25.428738 0.644985 -7.441783 31.108016 0.629128 39.331453 -0.000001 5 Cd -8.044336 10.636530 6.019423 0.714146 183.745188 0.47067883E+04 0.18410097E+06 26.325132 22.865812 1.013137 1.968089 0.997861 86.290721 241.262239 0.375919 0.416562 -1.160187 -0.036193 -0.024064 -0.046746 0.063829 0.043665 0.006414 -0.017895 -0.006747 0.033482 -0.053810 0.012720 0.041089 30.104148 32.127254 -1.342573 -7.888205 30.215781 -4.173251 27.969408 0.000001 6 Cd 7.427912 8.732437 7.705767 0.654788 217.819919 0.55466298E+04 0.22551107E+06 29.069042 24.587124 1.031467 1.957953 0.997872 88.820032 251.253306 0.368595 0.408712 -1.168456 -0.013761 -0.048250 -0.067125 0.083804 -0.000665 0.037342 0.019741 0.045120 0.187636 -0.058263 -0.022652 0.080915 34.105624 37.558198 1.228591 -5.498334 38.645417 -7.887616 26.113259 -0.000001 7 Cd -7.628697 2.245735 13.797832 0.657302 218.333566 0.55716903E+04 0.22669548E+06 29.059614 24.600488 1.040364 1.961288 0.997862 88.668164 250.590477 0.369589 0.407316 -1.169920 0.081697 0.007313 -0.010718 0.082721 -0.027725 0.028709 0.012105 0.112399 -0.061910 -0.061598 -0.017898 0.079496 34.055656 21.271717 1.233131 -0.613546 44.002317 0.525693 36.892935 -0.000001 8 Cd 10.540436 -1.258918 12.349070 0.720746 184.145695 0.46874023E+04 0.18312839E+06 26.345248 22.814143 1.011375 1.969319 0.997934 86.033567 240.294435 0.376509 0.416397 -1.160462 0.058619 0.011954 0.020811 0.063342 0.003519 0.020337 0.002664 -0.044093 -0.124364 -0.049971 0.006679 0.043293 30.193408 21.773663 -3.057868 -3.927672 35.819944 2.720180 32.986618 0.000001 9 Cd 11.665885 -4.814721 11.669344 0.654168 198.690252 0.50649032E+04 0.20193192E+06 27.707384 23.759434 0.985378 1.945990 0.997948 88.835740 251.407017 0.367570 0.417958 -1.158308 0.038381 -0.017552 0.061670 0.074728 0.020462 0.018714 0.004085 -0.032933 0.077125 -0.042589 0.007437 0.035152 31.980362 34.476574 -5.618727 -6.955387 35.253978 1.765001 26.210535 -0.000001 10 Cd 0.354419 8.537367 12.485865 0.647954 198.457281 0.50614310E+04 0.20182807E+06 27.716211 23.772798 0.981360 1.943022 0.998078 89.116380 252.505451 0.366842 0.418715 -1.157387 0.049060 -0.033150 0.038614 0.070688 -0.007722 0.016436 -0.003543 -0.015162 -0.131287 -0.048120 0.014084 0.034036 31.971031 29.279072 2.737621 -4.115712 27.284589 6.237270 39.349433 -0.000001 11 Cd -0.330364 6.055697 9.704065 0.714124 183.904779 0.47118183E+04 0.18433959E+06 26.336391 22.875266 1.013415 1.968170 0.997863 86.289866 241.255858 0.375925 0.416462 -1.160303 -0.003795 -0.043287 0.046740 0.063819 0.026493 0.019022 0.003328 -0.069793 0.033527 -0.053890 0.012517 0.041373 30.117649 31.794074 -1.530913 -0.110718 30.575812 8.929376 27.983060 0.000001 12 Cd -0.655054 2.672996 8.017721 0.654819 217.966122 0.55511850E+04 0.22573388E+06 29.076339 24.593056 1.031539 1.957976 0.997870 88.817284 251.234767 0.368659 0.408574 -1.168600 -0.035780 -0.035168 0.067130 0.083806 -0.019289 0.000766 -0.041835 -0.023243 0.187564 -0.058040 -0.022586 0.080625 34.114702 37.373703 1.122372 4.295493 38.849897 8.605628 26.120508 -0.000001 13 Cd 2.658460 0.705342 8.017564 0.657321 217.991041 0.55609256E+04 0.22616110E+06 29.038595 24.583359 1.040265 1.961269 0.997864 88.666481 250.579282 0.369546 0.407537 -1.169695 -0.015309 -0.046760 0.066516 0.082736 0.003108 -0.034268 -0.021381 0.053259 0.185695 -0.061453 -0.018175 0.079629 34.030010 37.575022 1.061091 5.474319 38.418515 7.659842 26.096495 -0.000001 14 Cd 5.473480 2.608347 9.705637 0.720732 184.245787 0.46906058E+04 0.18328223E+06 26.353557 22.821222 1.011180 1.969265 0.997934 86.035469 240.307364 0.376474 0.416371 -1.160497 -0.038395 -0.023924 0.044298 0.063315 0.039415 -0.004761 0.023607 -0.014518 0.022086 -0.050172 0.006676 0.043496 30.203001 32.373176 -1.383331 7.996363 30.105139 4.129417 28.130688 0.000001 15 Cd 7.325567 4.395971 12.488852 0.654181 198.822573 0.50691042E+04 0.20213547E+06 27.716647 23.767254 0.985152 1.945929 0.997947 88.835561 251.405239 0.367567 0.417886 -1.158391 -0.055294 0.027638 0.041949 0.074706 0.000760 -0.009513 0.011365 0.028540 -0.115175 -0.042363 0.007641 0.034722 31.991216 25.452814 0.741585 7.468215 30.895544 -0.907823 39.625289 -0.000001 16 Cd -9.808971 7.935898 11.669187 0.647928 198.320369 0.50571670E+04 0.20162134E+06 27.706415 23.764754 0.981610 1.943090 0.998079 89.116491 252.506417 0.366848 0.418785 -1.157306 -0.031422 0.022676 0.059167 0.070727 0.030056 -0.008319 0.017204 -0.021045 0.076240 -0.048413 0.013921 0.034492 31.959243 39.815176 -2.451556 4.662599 29.718090 -5.309336 26.344462 -0.000001 17 Cd -6.149054 8.650889 12.347498 0.714159 183.804988 0.47085714E+04 0.18418323E+06 26.327977 22.868006 1.013347 1.968160 0.997862 86.287421 241.240138 0.375964 0.416484 -1.160272 -0.020169 0.057553 0.018861 0.063835 0.016227 -0.003338 0.023093 0.010453 -0.135826 -0.053723 0.012446 0.041277 30.108034 35.069641 4.334153 4.102166 22.443042 -2.206136 32.811421 0.000001 18 Cd 5.622788 -5.623359 13.795474 0.654766 218.318481 0.55622791E+04 0.22628519E+06 29.098882 24.611510 1.031551 1.957971 0.997872 88.820312 251.252711 0.368678 0.408371 -1.168811 -0.032954 0.075987 -0.012828 0.083813 -0.063175 -0.008866 0.028183 -0.012779 -0.058662 -0.058286 -0.022273 0.080559 34.142095 38.048269 10.451918 0.659664 27.573401 -0.261161 36.804614 -0.000001 19 Cd 4.114398 10.700092 7.705924 0.657299 217.839909 0.55562078E+04 0.22593036E+06 29.031349 24.577470 1.039987 1.961182 0.997862 88.669676 250.599594 0.369473 0.407687 -1.169540 -0.033723 -0.035823 -0.066534 0.082748 -0.020705 0.002585 0.040656 -0.034086 0.185693 -0.061592 -0.018265 0.079857 34.021014 37.323843 0.930011 -4.104495 38.649974 -8.469746 26.089227 -0.000001 20 Cd 13.190214 -1.973996 6.017851 0.720745 184.085420 0.46855944E+04 0.18304408E+06 26.341818 22.811440 1.011048 1.969235 0.997932 86.035030 240.306572 0.376481 0.416459 -1.160394 -0.002662 -0.045182 -0.044292 0.063327 0.027488 -0.022784 -0.006708 -0.058313 0.022099 -0.050112 0.006972 0.043141 30.188857 31.774139 -1.701945 0.201214 30.675633 -8.991276 28.116800 0.000001 21 Cd 13.873442 0.507828 3.234636 0.654170 198.647183 0.50635667E+04 0.20186833E+06 27.705041 23.757507 0.985155 1.945926 0.997947 88.837062 251.416609 0.367551 0.418000 -1.158262 0.050727 -0.035334 -0.041967 0.074719 -0.011605 -0.014320 0.003325 -0.016715 -0.115111 -0.042235 0.007444 0.034792 31.977480 29.012927 2.687628 4.370010 27.310516 -6.118776 39.608996 -0.000001 22 Cd -1.856966 3.213915 4.054301 0.647934 198.406464 0.50598090E+04 0.20175007E+06 27.713006 23.770045 0.981485 1.943060 0.998079 89.117045 252.510595 0.366834 0.418752 -1.157345 0.034939 -0.016773 -0.059135 0.070704 0.025111 -0.018902 -0.000624 -0.039007 0.076148 -0.048332 0.014175 0.034157 31.967490 34.099444 -5.574182 6.895936 35.451922 -1.553342 26.351104 -0.000001 23 Cd -2.980806 6.769655 3.375990 0.714142 183.940008 0.47128412E+04 0.18438836E+06 26.339136 22.877310 1.013119 1.968084 0.997863 86.290094 241.256868 0.375921 0.416446 -1.160322 0.060196 0.009798 -0.018836 0.063830 0.004406 -0.021653 -0.007722 -0.032923 -0.135680 -0.053494 0.012367 0.041127 30.121376 21.701494 -2.959697 3.901583 35.838411 -2.547993 32.824224 0.000001 24 Cd -2.861048 10.274106 1.928014 0.654800 218.238348 0.55596305E+04 0.22615491E+06 29.094761 24.607814 1.031485 1.957955 0.997871 88.820057 251.255467 0.368650 0.408443 -1.168737 0.082503 0.007426 0.012818 0.083823 -0.028868 -0.028745 -0.005298 0.113051 -0.058663 -0.057969 -0.022487 0.080456 34.137652 21.184906 1.262046 0.545710 44.429552 -0.454796 36.798496 -0.000001 25 H 12.026301 6.803945 2.746893 0.179045 0.947041 0.67763305E+01 0.63993303E+02 1.620378 1.539686 -1.054818 2.402485 0.998202 3.238060 8.969816 0.494385 1.311901 -0.702638 0.003534 0.013885 -0.003136 0.014667 -0.003888 0.003015 -0.004999 -0.011091 -0.019412 -0.008576 -0.003208 0.011784 1.661371 1.472170 0.382840 0.011831 2.129199 0.082259 1.382744 0.000000 26 H 10.828320 6.027600 3.396273 0.194962 0.892855 0.63960181E+01 0.59421859E+02 1.557464 1.497340 -0.770513 2.552482 0.999970 3.039850 8.300053 0.501542 1.314505 -0.703637 -0.012701 0.000370 0.006359 0.014209 -0.002314 -0.002532 -0.004822 -0.000251 0.001950 -0.006536 0.001449 0.005087 1.572997 1.696854 -0.052851 -0.411538 1.325339 0.111845 1.696800 0.000000 27 H 11.146199 5.845377 1.872667 0.196568 0.911440 0.64834875E+01 0.60372806E+02 1.566734 1.496340 -0.991401 2.442350 0.999322 3.083524 8.398674 0.507914 1.295040 -0.707045 -0.007389 0.000404 -0.013063 0.015013 -0.003990 0.001578 -0.003257 -0.003871 -0.003642 -0.003946 -0.002738 0.006684 1.590774 1.390457 0.066259 0.303181 1.340859 0.163159 2.041006 0.000000 28 H 8.275201 -1.597706 5.751652 0.176982 0.984098 0.71323310E+01 0.67962534E+02 1.634929 1.558538 -1.167490 2.347178 0.997947 3.253039 8.939455 0.503307 1.277129 -0.710083 -0.015120 -0.003746 -0.002080 0.015715 0.006138 -0.006062 -0.005611 0.005265 -0.008004 -0.007679 -0.004760 0.012439 1.672713 2.184789 -0.022793 0.270105 1.344712 0.023213 1.488639 0.000000 29 H 9.312143 -1.388183 6.907328 0.174253 0.850657 0.59611579E+01 0.54690884E+02 1.525339 1.456477 -0.841948 2.502496 0.999460 3.202690 8.834446 0.500281 1.334468 -0.697460 0.002609 -0.001045 0.011961 0.012287 0.006016 0.000434 -0.001219 -0.000621 0.009228 -0.007686 0.002976 0.004710 1.557101 1.286013 0.021521 0.108278 1.303901 0.228089 2.081387 0.000000 30 H 9.481887 -2.583583 5.908887 0.187475 0.971510 0.72469902E+01 0.69429176E+02 1.631431 1.580224 -1.151035 2.359497 0.998477 3.245758 8.985019 0.494778 1.292145 -0.707010 0.001633 -0.014670 -0.000895 0.014787 0.006157 -0.005098 -0.001395 -0.001154 -0.000532 -0.007467 -0.001204 0.008671 1.639410 1.434324 -0.210602 0.034296 2.092652 0.038226 1.391253 0.000000 31 H -7.577101 6.705842 14.800519 0.175590 0.897993 0.63548482E+01 0.60408575E+02 1.697803 1.591288 -1.395210 2.247747 0.993078 3.659179 10.949764 0.431210 1.494251 -0.664929 -0.007437 -0.004121 -0.013079 0.015599 0.008452 0.001041 0.003341 0.003180 0.006432 -0.009985 0.001134 0.008851 1.770020 1.433367 0.118416 0.244681 1.434946 0.296856 2.441748 -0.000000 32 H -3.330612 15.415125 0.388370 0.193835 0.919083 0.69263664E+01 0.66702533E+02 1.676012 1.626168 -1.194158 2.348547 0.996629 3.447313 10.097550 0.444235 1.431716 -0.677834 -0.013512 0.006760 0.003252 0.015455 0.001207 -0.000073 0.000525 0.000512 -0.018080 -0.006060 0.001806 0.004255 1.691610 1.927397 -0.235885 -0.332454 1.486772 0.171914 1.660660 -0.000001 33 H -2.386362 14.165921 0.476422 0.177418 0.810710 0.58687473E+01 0.54305684E+02 1.547038 1.500451 -1.083154 2.391875 0.997094 3.415943 9.856222 0.460126 1.438565 -0.676009 -0.000313 -0.009936 0.007810 0.012642 0.002244 0.002030 -0.004694 0.008778 -0.005925 -0.008114 0.002058 0.006056 1.564392 1.264770 -0.021411 0.062639 1.787986 -0.390901 1.640419 -0.000000 34 H 4.990323 4.123135 15.122851 0.192812 0.913120 0.64938724E+01 0.59939121E+02 1.522232 1.463771 -0.815181 2.529275 0.999917 2.911026 7.660041 0.536322 1.237297 -0.721770 -0.013952 -0.006394 -0.007861 0.017243 -0.000262 0.000735 0.002241 0.004076 -0.018477 -0.006850 0.001681 0.005169 1.532584 1.555283 0.166391 0.299654 1.400409 0.240146 1.642061 0.000000 35 H 5.617898 5.524871 15.431031 0.192393 0.916667 0.67520821E+01 0.64150098E+02 1.629676 1.572603 -1.077329 2.402055 0.998461 3.282845 9.330121 0.469369 1.373510 -0.689827 -0.005433 0.016811 -0.003797 0.018071 -0.004052 -0.001709 -0.001604 0.001121 -0.022679 -0.008248 0.000374 0.007874 1.642139 1.383377 -0.046899 -0.012792 2.042028 -0.270781 1.501011 -0.000001 36 H 9.956052 12.611638 0.885232 0.184892 0.951291 0.66968593E+01 0.63016366E+02 1.621639 1.527413 -1.066750 2.401083 0.998335 3.205253 8.844587 0.498254 1.306391 -0.703826 -0.011079 0.001718 0.012743 0.016973 -0.005085 0.000164 -0.000953 0.011137 -0.006455 -0.006619 -0.002020 0.008640 1.667380 1.502248 -0.042561 -0.327282 1.304684 -0.015230 2.195207 -0.000001 37 H -5.128783 10.329905 7.831869 0.174846 0.972047 0.70963448E+01 0.67495751E+02 1.618187 1.552171 -1.126612 2.365607 0.998004 3.244040 8.890015 0.505811 1.273139 -0.711044 0.004721 0.005596 -0.013056 0.014969 0.007148 -0.004636 -0.001898 0.010704 0.001701 -0.009230 -0.001802 0.011032 1.644629 1.370984 -0.017975 -0.122647 1.411675 -0.145668 2.151227 0.000000 38 H -4.601984 9.547933 9.083459 0.178436 0.884333 0.62124334E+01 0.57715810E+02 1.581508 1.500119 -0.895481 2.483304 0.999005 3.233720 9.041624 0.485347 1.358379 -0.692828 0.011378 -0.006931 0.005982 0.014604 0.001115 0.000137 -0.003093 0.004339 -0.021646 -0.008223 0.002145 0.006078 1.620906 1.753272 -0.439903 0.215368 1.696544 -0.223750 1.412902 0.000000 39 H -5.146071 11.009081 9.243839 0.190461 0.954864 0.70860743E+01 0.67492323E+02 1.617478 1.566628 -1.022768 2.428098 0.998765 3.175184 8.757596 0.495108 1.298845 -0.706255 0.003464 0.014012 0.005729 0.015529 0.003286 -0.004677 0.000685 -0.000039 -0.022385 -0.009408 0.001787 0.007621 1.629058 1.371142 0.051280 0.077046 2.029482 0.287821 1.486550 -0.000000 40 H 6.984201 5.026434 6.221784 0.195274 0.870882 0.61833155E+01 0.56914970E+02 1.526189 1.467654 -0.752336 2.560919 0.999991 3.006584 8.149152 0.509382 1.306344 -0.705317 0.009128 -0.000094 -0.011177 0.014431 -0.000597 0.000941 0.000634 0.010853 0.002592 -0.005961 0.000744 0.005217 1.544143 1.681379 -0.149052 -0.400164 1.362228 0.143576 1.588822 0.000000 41 H 5.769500 5.964938 6.544116 0.195364 0.932246 0.66549062E+01 0.62526901E+02 1.602639 1.525106 -1.067285 2.405321 0.998735 3.160450 8.716006 0.497384 1.310657 -0.703212 -0.007554 0.010668 -0.008610 0.015652 0.001436 0.005532 0.000869 0.001422 0.010490 -0.004966 -0.002477 0.007443 1.628844 1.550243 -0.388283 0.113576 1.976983 -0.168295 1.359306 0.000000 42 H 5.670308 4.427516 6.835000 0.180961 0.941801 0.67731554E+01 0.63816302E+02 1.603411 1.531609 -1.022429 2.420120 0.998681 3.178618 8.732512 0.500529 1.298781 -0.705946 -0.010657 -0.009120 -0.004330 0.014679 0.005305 0.007576 0.002565 0.004022 0.011145 -0.008217 -0.003367 0.011584 1.637191 1.639933 0.397947 0.025546 1.974008 0.089888 1.297630 0.000000 43 H -4.549200 5.787429 12.976595 0.179031 0.947010 0.67760860E+01 0.63990589E+02 1.620349 1.539662 -1.054857 2.402455 0.998205 3.238177 8.970191 0.494385 1.311908 -0.702635 0.010499 0.009760 0.003136 0.014674 0.002557 0.005847 -0.000236 0.012552 -0.019424 -0.008582 -0.003217 0.011799 1.661340 1.656916 0.483533 -0.066555 1.944385 -0.049742 1.382721 0.000000 44 H -4.657493 4.364020 12.327215 0.194952 0.892888 0.63963271E+01 0.59425539E+02 1.557524 1.497395 -0.770283 2.552578 0.999971 3.039826 8.300085 0.501522 1.314539 -0.703631 0.006415 -0.010975 -0.006364 0.014216 -0.001150 0.003029 0.004549 0.004032 0.001954 -0.006557 0.001453 0.005103 1.573059 1.454928 -0.184771 -0.295190 1.567388 0.307824 1.696860 0.000000 45 H -4.969650 4.555877 13.850821 0.196578 0.911392 0.64831441E+01 0.60369383E+02 1.566741 1.496350 -0.991582 2.442273 0.999320 3.083537 8.398954 0.507882 1.295126 -0.707026 0.003887 -0.006300 0.013064 0.015016 -0.000538 0.003625 0.000195 0.008803 -0.003644 -0.003959 -0.002731 0.006690 1.590778 1.296545 0.015063 0.001837 1.434797 -0.344290 2.040993 0.000000 46 H 8.156196 -1.527112 9.971836 0.176990 0.984166 0.71329826E+01 0.67970433E+02 1.635026 1.558629 -1.167612 2.347126 0.997947 3.253056 8.939672 0.503283 1.277160 -0.710078 0.003941 -0.015071 0.002083 0.015716 0.001113 0.002032 0.008021 -0.013166 -0.008009 -0.007692 -0.004756 0.012449 1.672815 1.556378 -0.365393 0.108887 1.973351 -0.248277 1.488717 0.000000 47 H 7.843902 -0.516335 8.816160 0.174265 0.850633 0.59609884E+01 0.54688993E+02 1.525318 1.456464 -0.841980 2.502479 0.999461 3.202630 8.834281 0.500279 1.334481 -0.697458 -0.002163 0.001798 -0.011955 0.012281 0.003520 0.001289 0.000220 -0.009777 0.009238 -0.007689 0.002966 0.004723 1.557078 1.281708 0.019181 -0.148446 1.308198 -0.204233 2.081328 0.000000 48 H 6.713046 -0.939439 9.814601 0.187481 0.971464 0.72466340E+01 0.69425351E+02 1.631416 1.580215 -1.150719 2.359616 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0.025878 -0.021308 0.025597 -0.028200 -0.072827 0.006995 0.065832 9.431917 11.474503 0.046216 -1.641088 10.691611 2.217418 6.129636 -0.000001 240 N 6.634099 -1.648255 3.501621 -0.272021 34.902388 0.53548994E+03 0.13033585E+05 8.881042 7.477530 0.126129 2.062744 0.996234 28.471742 78.675715 0.642684 0.391558 -1.099701 -0.116055 -0.073442 -0.016033 0.138274 -0.039585 -0.028156 -0.036608 0.103971 0.015411 -0.088598 0.021172 0.067426 9.790915 11.479098 1.298034 -0.798007 11.554948 2.051481 6.338701 -0.000000 241 Cl 8.363471 3.045491 3.320014 -0.477550 130.410008 0.38798710E+04 0.14754017E+06 17.461072 16.897198 1.295997 2.064047 0.999394 74.139141 218.271692 0.583673 0.275958 -1.260372 -0.082622 0.118017 -0.015842 0.144932 0.014183 -0.094917 0.005013 0.002623 -0.184064 -0.121373 0.028874 0.092499 17.881400 19.186875 2.257585 -5.119834 17.055648 1.162397 17.401677 0.000004 242 Cl 5.073918 1.374090 2.491229 -0.455689 125.603880 0.37773309E+04 0.14269263E+06 17.019297 16.680892 1.263715 2.064120 0.998717 73.205675 214.861969 0.586955 0.276239 -1.259960 -0.024277 0.107145 -0.115605 0.159480 0.021092 -0.019810 -0.091713 0.130102 -0.033851 -0.130271 0.036019 0.094252 17.354925 22.088632 -0.101077 -2.635198 12.756210 -0.713358 17.219931 0.000001 243 Cl 2.108487 -1.254293 2.456481 -0.437549 133.886910 0.40421587E+04 0.15462521E+06 17.639192 17.183772 1.417371 2.112501 0.999059 72.019051 209.681143 0.584500 0.273940 -1.268151 -0.080840 0.043254 -0.095365 0.132290 0.022065 0.102210 0.012069 -0.149581 -0.095353 -0.148762 0.045517 0.103245 18.106522 15.533309 -1.278288 1.750903 20.940945 2.207869 17.845312 -0.000003 244 Cl 9.751487 11.538540 3.659799 -0.450009 124.362792 0.37334992E+04 0.14063117E+06 16.907144 16.582013 1.275234 2.069095 0.998589 72.964448 213.871893 0.588777 0.276178 -1.259982 -0.143283 -0.007130 -0.072925 0.160931 0.039702 -0.007370 -0.067290 0.152145 0.060656 -0.124413 0.036847 0.087566 17.235173 18.190498 0.072011 -3.676775 13.781380 -2.593091 19.733641 0.000000 245 Cl 8.877733 8.434694 5.638915 -0.475239 129.739818 0.38689717E+04 0.14702956E+06 17.399678 16.875303 1.304532 2.066951 0.999383 74.069691 218.031308 0.583926 0.276019 -1.260240 -0.039656 -0.044860 -0.128948 0.142171 0.068850 -0.078021 0.036323 0.030366 0.049256 -0.123725 0.028715 0.095010 17.790592 19.252473 1.800705 -5.286430 17.537884 0.784860 16.581419 0.000004 246 Cl 5.078071 8.548040 6.710627 -0.461758 127.800443 0.37397398E+04 0.14084782E+06 17.223229 16.568542 1.294670 2.076072 0.998077 72.907442 213.308483 0.590798 0.275270 -1.261712 -0.018677 -0.027206 -0.105916 0.110938 -0.051378 0.035255 0.063591 0.059033 -0.247960 -0.129871 0.029278 0.100593 17.819547 21.718018 -1.855206 0.361131 19.868747 0.599871 11.871877 0.000004 247 Cl -6.096207 0.772561 12.403474 -0.477557 130.382936 0.38788725E+04 0.14749364E+06 17.458617 16.894948 1.296068 2.064066 0.999393 74.138753 218.268735 0.583712 0.275956 -1.260367 0.143193 -0.016047 0.015824 0.144956 0.006580 -0.049689 0.081207 -0.025272 -0.183955 -0.121467 0.028784 0.092683 17.878754 15.644463 0.327416 -3.470421 20.592554 3.938251 17.399245 0.000004 248 Cl -5.989385 -2.915729 13.232259 -0.455683 125.599001 0.37770234E+04 0.14267568E+06 17.017679 16.679226 1.263749 2.064127 0.998717 73.203365 214.839229 0.587046 0.276206 -1.260019 0.105691 0.029950 0.115608 0.159477 -0.043207 0.071196 0.061576 -0.105977 -0.033826 -0.130512 0.036009 0.094504 17.353332 14.977667 -3.976136 -0.634888 19.863998 2.654939 17.218329 0.000000 249 Cl 11.409062 -6.777420 13.267007 -0.437547 133.893465 0.40423873E+04 0.15463623E+06 17.639898 17.184369 1.417331 2.112492 0.999059 72.019674 209.684908 0.584483 0.273943 -1.268146 0.076649 -0.050297 0.095360 0.132281 0.074800 0.038458 -0.095288 0.043920 -0.095335 -0.148622 0.045553 0.103069 18.107287 20.778047 1.580047 -1.100191 15.697897 -2.593712 17.845917 -0.000003 250 Cl 0.696671 6.056067 12.063689 -0.449993 124.327939 0.37321505E+04 0.14056879E+06 16.903908 16.578872 1.275165 2.069078 0.998589 72.963559 213.866050 0.588836 0.276174 -1.259977 0.062304 -0.129204 0.072922 0.160913 -0.042376 0.055723 0.038963 -0.149125 0.060650 -0.124557 0.036799 0.087758 17.231895 14.727871 -1.813487 0.516933 17.237559 4.468352 19.730255 0.000000 251 Cl -1.610398 3.803434 10.084573 -0.475240 129.758764 0.38696241E+04 0.14705894E+06 17.401002 16.876508 1.304573 2.066960 0.999383 74.068722 218.024001 0.583923 0.276012 -1.260262 -0.020401 -0.056293 0.128972 0.142193 0.024554 -0.069075 0.051351 -0.132263 0.049250 -0.123678 0.028455 0.095223 17.792018 16.418501 0.255408 -3.219701 20.374842 4.266498 16.582711 0.000004 252 Cl 0.307658 0.521481 9.012861 -0.461783 127.809206 0.37400071E+04 0.14085827E+06 17.223184 16.568524 1.294881 2.076114 0.998082 72.906325 213.294912 0.590840 0.275249 -1.261754 -0.014965 -0.029446 0.105948 0.110977 -0.052638 -0.038831 -0.061174 0.054341 -0.247853 -0.129616 0.029057 0.100558 17.819534 21.851598 -1.782428 -0.353867 19.735257 -0.604228 11.871748 0.000004 253 Cl 4.104598 0.409713 10.087404 -0.477561 130.399893 0.38795845E+04 0.14752783E+06 17.460577 16.896884 1.296111 2.064080 0.999394 74.140126 218.279689 0.583657 0.275968 -1.260350 -0.043883 -0.042905 0.131311 0.144946 0.066885 0.076530 -0.036023 0.027998 0.057199 -0.121506 0.028754 0.092752 17.880663 19.389622 1.734831 5.324116 17.603919 -0.817248 16.648450 0.000004 254 Cl 4.983331 3.512703 12.062431 -0.455687 125.596039 0.37770071E+04 0.14267741E+06 17.018399 16.679979 1.263576 2.064082 0.998717 73.206166 214.861496 0.586981 0.276232 -1.259967 -0.140115 -0.009518 0.075579 0.159483 0.044625 0.008805 0.073170 0.154241 0.055419 -0.130503 0.036045 0.094458 17.353990 18.386510 0.006866 3.701912 13.932135 2.510029 19.743326 0.000001 255 Cl -11.406565 6.775467 13.270152 -0.437551 133.891561 0.40423117E+04 0.15463259E+06 17.639682 17.184173 1.417248 2.112469 0.999059 72.019539 209.683872 0.584489 0.273942 -1.268148 -0.079916 0.052213 0.091573 0.132281 0.015396 -0.098344 -0.005542 -0.158884 -0.117143 -0.148622 0.045545 0.103077 18.107034 15.541114 -1.089185 -1.849835 20.714449 -2.373961 18.065541 -0.000003 256 Cl 0.306284 -6.652097 13.230372 -0.450005 124.340635 0.37325581E+04 0.14058558E+06 16.904221 16.579125 1.275187 2.069080 0.998590 72.962028 213.850725 0.588876 0.276152 -1.260024 -0.022205 0.105423 0.119552 0.160934 0.015678 0.019772 0.088202 0.123539 -0.025021 -0.124547 0.036781 0.087766 17.232274 22.100639 -0.115391 2.585292 12.621741 0.755597 16.974443 0.000000 257 Cl 3.598412 -4.984369 12.396870 -0.475240 129.746093 0.38690873E+04 0.14703344E+06 17.399611 16.875100 1.304603 2.066967 0.999383 74.068293 218.018997 0.583960 0.276004 -1.260271 -0.080847 0.116445 0.011198 0.142201 0.016795 0.097320 -0.003779 0.001589 -0.183547 -0.123633 0.028472 0.095161 17.790706 19.137233 2.278962 5.077796 17.010172 -1.137345 17.224714 0.000004 258 Cl 10.228227 4.081184 -0.001730 -0.461750 127.798525 0.37395757E+04 0.14084037E+06 17.223102 16.568203 1.294811 2.076104 0.998079 72.907499 213.309049 0.590801 0.275271 -1.261709 -0.074266 0.082402 0.002173 0.110951 -0.006149 0.002605 0.000190 -0.158511 0.302430 -0.129928 0.029089 0.100840 17.819709 13.042445 2.672349 -0.042509 17.551000 -0.062960 22.865682 0.000004 259 Cl 3.162737 11.828416 5.636084 -0.477571 130.378645 0.38788426E+04 0.14749400E+06 17.458927 16.895384 1.295999 2.064047 0.999392 74.140960 218.284943 0.583672 0.275972 -1.260333 -0.016681 -0.059071 -0.131292 0.144932 0.024503 0.068418 -0.049699 -0.127565 0.057151 -0.121571 0.029050 0.092521 17.878885 16.553268 0.189600 3.265111 20.436498 -4.283020 16.646888 0.000004 260 Cl 5.466734 14.085115 3.661057 -0.455687 125.628286 0.37782520E+04 0.14273523E+06 17.021465 16.682930 1.263652 2.064103 0.998717 73.206494 214.865821 0.586923 0.276239 -1.259968 0.058703 -0.127574 -0.075569 0.159474 -0.040673 -0.059879 -0.042467 -0.158684 0.055487 -0.130381 0.036112 0.094269 17.357140 14.949430 -1.868505 -0.432186 17.375242 -4.452765 19.746749 0.000000 261 Cl -2.111229 1.255834 2.453336 -0.437532 133.885785 0.40421241E+04 0.15462357E+06 17.639095 17.183705 1.417300 2.112484 0.999059 72.018700 209.679967 0.584500 0.273940 -1.268151 0.084105 -0.045160 -0.091559 0.132273 0.075126 -0.042043 0.089256 0.060271 -0.117123 -0.148772 0.045580 0.103192 18.106413 20.443564 1.583501 1.199646 15.810509 2.760801 18.065166 -0.000003 262 Cl -1.219845 5.113671 2.493116 -0.449997 124.343072 0.37327402E+04 0.14059615E+06 16.905411 16.580340 1.275366 2.069134 0.998590 72.963350 213.867341 0.588803 0.276179 -1.259975 0.103193 0.030941 -0.119537 0.160920 -0.043445 -0.067818 -0.059299 -0.093330 -0.025026 -0.124303 0.036765 0.087538 17.233471 14.890752 -4.046081 0.573825 19.834005 -2.631687 16.975655 0.000001 263 Cl -1.331149 8.802421 3.326618 -0.475245 129.769949 0.38699593E+04 0.14707383E+06 17.401678 16.876986 1.304483 2.066933 0.999383 74.068507 218.020025 0.583932 0.276004 -1.260280 0.140927 -0.015286 -0.011198 0.142195 0.008440 0.050011 -0.083364 -0.029065 -0.183588 -0.123506 0.028561 0.094944 17.792956 15.583734 0.341408 3.429254 20.568470 -3.914884 17.226665 0.000004 264 Cl -1.311814 10.933976 0.001730 -0.461745 127.796807 0.37395083E+04 0.14083730E+06 17.222978 16.568073 1.294941 2.076134 0.998080 72.907447 213.308995 0.590802 0.275271 -1.261707 0.107887 -0.025759 -0.002163 0.110940 0.063291 0.001266 -0.002112 0.096258 0.302424 -0.129942 0.029107 0.100835 17.819597 14.272210 3.342713 0.035335 16.321084 0.067463 22.865497 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000005 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= 194918 The rms potential error without charges in kcal/mol is= 11.65080 The rms potential error with partial charges in kcal/mol is= 3.14753 The RRMSE value at monopole order= 0.27016 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.15568 The RRMSE value at monopole order with cloud penetration is= 0.27085 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58845 The RRMSE value at dipole order= 0.05051 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57827 The RRMSE value at dipole order with cloud penetration= 0.04963 ****************************************************** 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.