156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.994300 0.000000 0.000000 }, { -3.853023 9.588081 0.000000 }, { 0.000000 0.000000 19.759300 }] Cd -2.616749 8.707224 19.658330 0.899400 Cd 6.831514 5.674898 9.778680 0.899400 Cd 8.758026 0.880857 0.100970 0.899399 Cd -0.690237 3.913183 9.980620 0.899399 H 3.585582 5.763395 19.081556 0.109772 H 0.456138 4.622414 0.567092 0.133055 H -1.497300 5.857359 0.600683 0.097583 H 0.378175 8.860346 18.737744 0.095600 H 2.338214 7.718405 18.731816 0.133475 H 2.636189 7.727993 2.742591 0.113093 H 2.752137 4.377918 4.925993 0.102403 H 4.925059 4.044253 4.269985 0.108115 H 5.934032 5.497806 2.790013 0.110512 H 1.277329 5.632998 6.249867 0.112713 H 0.355298 7.198731 2.679361 0.102405 H -1.803740 7.564996 3.422311 0.110991 H -2.381565 7.077921 5.599786 0.117889 H 0.629183 8.618726 9.201906 0.109772 H 7.611650 0.171627 10.446742 0.133055 H 5.712066 8.524763 10.480333 0.097583 H 3.836590 5.521776 8.858094 0.095600 H 1.876552 6.663716 8.852166 0.133475 H 1.578577 6.654128 12.622241 0.113093 H 5.315652 0.416123 14.805643 0.102403 H 3.142729 0.749788 14.149635 0.108114 H -1.719267 8.884316 12.669663 0.110512 H 2.937436 8.749124 16.129517 0.112713 H 3.859468 7.183390 12.559011 0.102405 H 6.018506 6.817126 13.301961 0.110991 H 6.596331 7.304200 15.479436 0.117889 H 2.555695 3.824686 0.677744 0.109763 H 5.685139 4.965667 19.192208 0.133056 H 7.638577 3.730722 19.158617 0.097584 H 5.763102 0.727735 1.021556 0.095600 H 3.803063 1.869676 1.027484 0.133475 H 3.505088 1.860088 17.016709 0.113093 H 3.389140 5.210163 14.833307 0.102403 H 1.216218 5.543828 15.489315 0.108114 H 0.207245 4.090275 16.969287 0.110512 H 4.863948 3.955083 13.509433 0.112713 H 5.785979 2.389350 17.079939 0.102405 H 7.945017 2.023085 16.336989 0.110991 H 8.522842 2.510160 14.159514 0.117889 H 5.512094 0.969355 10.557394 0.109763 H -1.470373 9.416454 9.312558 0.133056 H 0.429211 1.063318 9.278967 0.097584 H 2.304687 4.066305 10.901206 0.095600 H 4.264725 2.924365 10.907134 0.133475 H 4.562700 2.933953 7.137059 0.113093 H 0.825625 9.171958 4.953657 0.102403 H 2.998548 8.838293 5.609665 0.108114 H 7.860544 0.703765 7.089637 0.110511 H 3.203841 0.838957 3.629783 0.112713 H 2.281809 2.404691 7.200289 0.102405 H 0.122771 2.770955 6.457339 0.110991 H -0.455054 2.283881 4.279864 0.117888 C 2.902938 5.310838 19.524164 -0.108925 C 1.619552 6.005015 19.516261 0.179748 C 0.463465 5.492053 0.239088 -0.180544 C -0.722024 6.236088 0.252919 0.087563 C 0.390451 7.991666 19.067725 0.078750 C 1.567272 7.308994 19.053893 -0.174575 C 5.021394 7.699229 1.634094 0.607080 C 4.386580 6.747133 2.629963 -0.020708 C 3.090408 6.978205 3.050836 -0.177787 C 2.451754 6.102814 3.932101 0.072106 C 3.159556 4.990596 4.356926 -0.140552 C 4.454247 4.780617 3.951860 -0.076254 C 5.063303 5.655050 3.076523 -0.124668 C -1.006471 5.904340 7.534221 0.595949 C -0.605667 6.277317 6.135263 -0.013914 C 0.660075 6.029944 5.676847 -0.172630 C 1.052160 6.354980 4.378661 0.073661 C 0.116357 6.955194 3.544818 -0.154344 C -1.173517 7.192978 3.997306 -0.078538 C -1.526407 6.882325 5.291541 -0.112074 C 1.311828 9.071283 9.644514 -0.108925 C 2.595214 8.377106 9.636611 0.179748 C 3.751300 8.890069 10.118738 -0.180544 C 4.936789 8.146034 10.132569 0.087563 C 3.824314 6.390456 9.188075 0.078750 C 2.647494 7.073127 9.174243 -0.174575 C -0.806629 6.682892 11.513744 0.607080 C -0.171814 7.634989 12.509613 -0.020708 C 1.124357 7.403916 12.930486 -0.177787 C 1.763012 8.279308 13.811751 0.072106 C 1.055210 9.391525 14.236576 -0.140552 C 3.613542 0.013423 13.831510 -0.076254 C -0.848538 8.727071 12.956173 -0.124668 C 5.221236 8.477781 17.413871 0.595950 C 4.820433 8.104805 16.014913 -0.013914 C 3.554690 8.352177 15.556497 -0.172630 C 3.162606 8.027141 14.258311 0.073661 C 4.098409 7.426928 13.424468 -0.154344 C 5.388283 7.189143 13.876956 -0.078538 C 5.741172 7.499797 15.171191 -0.112074 C 3.238339 4.277243 0.235136 -0.108747 C 4.521725 3.583066 0.243039 0.179731 C 5.677812 4.096028 19.520212 -0.180543 C 6.863301 3.351993 19.506381 0.087564 C 5.750826 1.596415 0.691576 0.078751 C 4.574005 2.279087 0.705407 -0.174577 C 1.119883 1.888852 18.125206 0.607079 C 1.754697 2.840948 17.129337 -0.020709 C 3.050869 2.609876 16.708464 -0.177788 C 3.689523 3.485267 15.827199 0.072107 C 2.981721 4.597485 15.402374 -0.140551 C 1.687030 4.807464 15.807440 -0.076253 C 1.077974 3.933031 16.682777 -0.124667 C 7.147748 3.683741 12.225079 0.595949 C 6.746944 3.310764 13.624037 -0.013914 C 5.481202 3.558137 14.082453 -0.172630 C 5.089117 3.233101 15.380639 0.073661 C 6.024920 2.632887 16.214482 -0.154344 C 7.314794 2.395103 15.761994 -0.078538 C 7.667684 2.705756 14.467759 -0.112074 C 4.829449 0.516798 10.114786 -0.108747 C 3.546063 1.210975 10.122689 0.179731 C 2.389977 0.698012 9.640562 -0.180543 C 1.204488 1.442047 9.626731 0.087564 C 2.316963 3.197625 10.571226 0.078751 C 3.493783 2.514954 10.585057 -0.174577 C 6.947906 2.905189 8.245556 0.607079 C 6.313091 1.953092 7.249687 -0.020709 C 5.016920 2.184165 6.828814 -0.177788 C 4.378265 1.308773 5.947549 0.072107 C 5.086067 0.196556 5.522724 -0.140551 C 6.380758 -0.013423 5.927790 -0.076253 C 6.989815 0.861010 6.803127 -0.124667 C 0.920041 1.110300 2.345429 0.595949 C 1.320844 1.483276 3.744387 -0.013914 C 2.586587 1.235904 4.202803 -0.172630 C 2.978671 1.560940 5.500989 0.073661 C 2.042868 2.161153 6.334832 -0.154344 C 0.752994 2.398938 5.882344 -0.078538 C 0.400105 2.088284 4.588109 -0.112074 N -0.755942 7.471992 19.537996 -0.212448 N 4.970708 6.910130 9.658346 -0.212448 N 6.897219 2.116089 0.221304 -0.212448 N 1.170569 2.677951 10.100954 -0.212448 O 6.149697 7.430763 1.221125 -0.565490 O 4.348064 8.698307 1.298186 -0.579945 O -0.242706 5.122912 8.148735 -0.576518 O -2.077320 6.390456 7.980781 -0.572029 O -1.934931 6.951359 11.100775 -0.565490 O -0.133299 5.683814 11.177836 -0.579945 O 4.457471 9.259210 18.028385 -0.576518 O 6.292085 7.991666 17.860431 -0.572029 O -0.008420 2.157318 18.538175 -0.565490 O 1.793213 0.889774 18.461114 -0.579945 O 6.383983 4.465169 11.610565 -0.576517 O 8.218597 3.197625 11.778519 -0.572029 O 8.076208 2.636722 8.658525 -0.565490 O 6.274576 3.904267 8.581464 -0.579945 O 1.683806 0.328871 1.730915 -0.576518 O -0.150808 1.596415 1.898869 -0.572029 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 -2.616749 8.707224 19.658330 0.899400 183.508918 0.45425248E+04 0.17417135E+06 24.145224 20.727118 0.771861 1.962234 0.996560 78.068681 208.455269 0.450417 0.354660 -1.221210 0.040802 -0.022489 -0.007640 0.047212 0.128536 0.001441 -0.024630 -0.088377 0.271902 -0.182120 0.071874 0.110245 27.419794 27.527686 0.092555 2.257304 26.570041 -0.642268 28.161655 -0.000000 2 Cd 6.831514 5.674898 9.778680 0.899400 183.508932 0.45425249E+04 0.17417136E+06 24.145225 20.727118 0.771861 1.962234 0.996560 78.068681 208.455268 0.450417 0.354660 -1.221210 -0.040802 0.022489 -0.007641 0.047212 0.128536 -0.001441 0.024630 -0.088377 0.271902 -0.182120 0.071874 0.110245 27.419795 27.527694 0.092539 -2.257305 26.570045 0.642268 28.161648 -0.000000 3 Cd 8.758026 0.880857 0.100970 0.899399 183.508953 0.45425262E+04 0.17417142E+06 24.145228 20.727122 0.771860 1.962234 0.996560 78.068692 208.455314 0.450417 0.354660 -1.221210 -0.040802 0.022489 0.007640 0.047212 0.128536 0.001441 -0.024630 -0.088377 0.271903 -0.182120 0.071874 0.110245 27.419798 27.527693 0.092561 2.257304 26.570037 -0.642263 28.161662 -0.000000 4 Cd -0.690237 3.913183 9.980620 0.899399 183.508969 0.45425264E+04 0.17417143E+06 24.145229 20.727123 0.771860 1.962234 0.996560 78.068692 208.455316 0.450417 0.354660 -1.221210 0.040802 -0.022489 0.007640 0.047212 0.128536 -0.001441 0.024630 -0.088377 0.271903 -0.182120 0.071874 0.110245 27.419800 27.527701 0.092544 -2.257305 26.570043 0.642262 28.161656 -0.000000 5 H 3.585582 5.763395 19.081556 0.109772 0.887242 0.66483053E+01 0.62736089E+02 1.562625 1.536888 -0.766702 2.515667 0.999307 3.461781 9.711959 0.487186 1.332309 -0.697137 0.027366 0.007904 -0.012066 0.030935 0.000768 -0.006321 -0.005485 0.006070 -0.021512 -0.011608 0.001640 0.009968 1.560573 1.677432 0.107944 -0.179256 1.568589 -0.168995 1.435699 0.000000 6 H 0.456138 4.622414 0.567092 0.133055 0.919423 0.67017782E+01 0.63517333E+02 1.615489 1.558008 -0.987392 2.426351 0.997904 3.427702 9.712016 0.475799 1.358253 -0.692147 0.001123 -0.033052 0.012843 0.035477 -0.001336 -0.005209 -0.008131 -0.000248 -0.029921 -0.014947 0.006024 0.008923 1.625655 1.457464 -0.042766 -0.005480 2.027924 -0.176347 1.391577 0.000001 7 H -1.497300 5.857359 0.600683 0.097583 1.097141 0.76711559E+01 0.74804602E+02 1.782747 1.637088 -0.966245 2.420644 0.997837 3.552280 10.034032 0.479429 1.310131 -0.702130 -0.037178 -0.019334 0.020073 0.046465 0.000974 -0.004405 -0.011050 -0.000468 -0.024979 -0.015302 0.003302 0.012000 1.852789 2.397322 0.360921 -0.306460 1.631254 -0.078313 1.529790 0.000002 8 H 0.378175 8.860346 18.737744 0.095600 1.067529 0.73582826E+01 0.70810706E+02 1.731305 1.588039 -0.911522 2.442544 0.998575 3.484155 9.687132 0.495229 1.285220 -0.707499 0.002110 0.042187 -0.020237 0.046837 0.001935 -0.007999 -0.011953 0.000136 -0.028730 -0.018010 0.002994 0.015016 1.806262 1.446822 -0.115356 0.017311 2.460487 -0.371622 1.511478 0.000002 9 H 2.338214 7.718405 18.731816 0.133475 0.878691 0.62044334E+01 0.58113430E+02 1.606303 1.527636 -1.115134 2.363730 0.996627 3.562117 10.281288 0.463621 1.410486 -0.680546 0.029758 0.014512 -0.011554 0.035066 -0.002988 -0.003915 -0.006222 0.001692 -0.028325 -0.013105 0.005233 0.007872 1.627478 1.873538 0.258767 -0.256591 1.560026 -0.166250 1.448871 0.000002 10 H 2.636189 7.727993 2.742591 0.113093 1.030137 0.78505787E+01 0.77534457E+02 1.742126 1.683268 -1.254030 2.280047 0.995482 3.770260 10.963569 0.458223 1.353431 -0.691626 -0.016827 0.030215 -0.009229 0.035795 -0.010923 -0.000665 -0.003118 -0.001860 -0.026233 -0.010572 -0.004905 0.015477 1.750810 1.735640 -0.250034 -0.007345 1.934505 -0.206421 1.582284 0.000001 11 H 2.752137 4.377918 4.925993 0.102403 1.027563 0.74920849E+01 0.73353341E+02 1.750234 1.650219 -1.335235 2.233344 0.993414 3.912600 11.439338 0.458962 1.363050 -0.688341 -0.014117 -0.022035 0.019389 0.032569 -0.002732 -0.002966 -0.005992 0.007017 -0.007385 -0.009503 0.003616 0.005887 1.785795 1.624427 0.226765 -0.301929 2.006938 -0.446366 1.726019 -0.000001 12 H 4.925059 4.044253 4.269985 0.108115 1.049416 0.75442744E+01 0.72696990E+02 1.679994 1.586946 -0.849576 2.472888 0.999016 3.389801 9.280905 0.507773 1.251808 -0.715681 0.021132 -0.027846 0.013048 0.037312 -0.008564 -0.006715 -0.009524 0.011984 -0.028944 -0.019401 0.003996 0.015406 1.707246 1.591815 -0.350489 0.148369 2.009196 -0.364327 1.520728 0.000001 13 H 5.934032 5.497806 2.790013 0.110512 1.118353 0.83291330E+01 0.82479963E+02 1.766670 1.677912 -1.051688 2.375059 0.997660 3.547656 9.928624 0.487964 1.267563 -0.711635 0.034598 -0.007722 -0.007709 0.036278 -0.011933 -0.003786 -0.006364 0.008040 -0.035819 -0.017131 -0.001446 0.018576 1.793869 2.326793 -0.076953 -0.274073 1.491612 0.010769 1.563201 0.000003 14 H 1.277329 5.632998 6.249867 0.112713 1.025215 0.78344233E+01 0.77424576E+02 1.742516 1.686150 -1.303233 2.257847 0.994577 3.806112 11.113289 0.455426 1.360871 -0.689881 0.022994 -0.015435 0.021923 0.035321 -0.007751 0.007513 -0.005309 0.018271 0.003778 -0.013124 -0.003447 0.016571 1.746316 1.774088 -0.227480 0.164181 1.606262 -0.181905 1.858599 0.000001 15 H 0.355298 7.198731 2.679361 0.102405 1.033585 0.75818424E+01 0.74249325E+02 1.746134 1.653431 -1.192069 2.302525 0.995369 3.786466 10.972981 0.462551 1.352161 -0.691619 0.008299 0.013461 -0.029854 0.033784 -0.004381 -0.003810 -0.011609 0.012495 0.014040 -0.016891 0.005289 0.011602 1.782004 1.571387 0.008162 -0.202772 1.418733 -0.127119 2.355892 0.000001 16 H -1.803740 7.564996 3.422311 0.110991 0.989598 0.69214653E+01 0.66151858E+02 1.693227 1.577339 -0.990485 2.407996 0.997348 3.589812 10.224818 0.475422 1.347979 -0.693239 -0.027311 0.016835 -0.021852 0.038818 -0.009463 -0.002817 -0.005998 0.026779 0.012645 -0.020268 0.005894 0.014374 1.744065 1.897591 -0.254180 0.451457 1.530544 -0.245592 1.804059 0.000002 17 H -2.381565 7.077921 5.599786 0.117889 1.068416 0.79095332E+01 0.76756480E+02 1.669300 1.602291 -0.989293 2.410631 0.998442 3.340749 9.037269 0.518536 1.217203 -0.724154 -0.035942 0.011471 0.011378 0.039407 -0.010838 -0.001399 -0.005330 0.020810 -0.013969 -0.015454 -0.001929 0.017383 1.676742 2.098242 -0.133227 -0.244052 1.375459 0.001813 1.556524 0.000004 18 H 0.629183 8.618726 9.201906 0.109772 0.887242 0.66483088E+01 0.62736130E+02 1.562625 1.536888 -0.766701 2.515667 0.999307 3.461781 9.711959 0.487186 1.332308 -0.697137 -0.027366 -0.007904 -0.012066 0.030935 0.000768 0.006321 0.005485 0.006070 -0.021512 -0.011608 0.001640 0.009968 1.560574 1.677433 0.107944 0.179256 1.568589 0.168995 1.435699 0.000000 19 H 7.611650 0.171627 10.446742 0.133055 0.919423 0.67017783E+01 0.63517335E+02 1.615489 1.558008 -0.987392 2.426351 0.997904 3.427702 9.712016 0.475799 1.358253 -0.692147 -0.001123 0.033052 0.012843 0.035477 -0.001336 0.005209 0.008131 -0.000248 -0.029921 -0.014947 0.006024 0.008923 1.625655 1.457464 -0.042766 0.005480 2.027925 0.176347 1.391577 0.000001 20 H 5.712066 8.524763 10.480333 0.097583 1.097142 0.76711620E+01 0.74804673E+02 1.782747 1.637089 -0.966245 2.420644 0.997837 3.552280 10.034031 0.479429 1.310131 -0.702130 0.037178 0.019334 0.020073 0.046465 0.000974 0.004405 0.011050 -0.000468 -0.024979 -0.015302 0.003302 0.012000 1.852789 2.397322 0.360921 0.306460 1.631254 0.078312 1.529791 0.000002 21 H 3.836590 5.521776 8.858094 0.095600 1.067528 0.73582775E+01 0.70810650E+02 1.731305 1.588039 -0.911522 2.442544 0.998575 3.484154 9.687131 0.495229 1.285220 -0.707498 -0.002110 -0.042187 -0.020237 0.046837 0.001935 0.007999 0.011953 0.000136 -0.028730 -0.018010 0.002994 0.015016 1.806262 1.446822 -0.115357 -0.017311 2.460487 0.371622 1.511478 0.000002 22 H 1.876552 6.663716 8.852166 0.133475 0.878692 0.62044346E+01 0.58113441E+02 1.606303 1.527636 -1.115134 2.363730 0.996627 3.562117 10.281287 0.463621 1.410486 -0.680546 -0.029758 -0.014512 -0.011554 0.035066 -0.002988 0.003915 0.006222 0.001692 -0.028325 -0.013105 0.005233 0.007872 1.627478 1.873538 0.258767 0.256591 1.560025 0.166250 1.448871 0.000001 23 H 1.578577 6.654128 12.622241 0.113093 1.030138 0.78505843E+01 0.77534527E+02 1.742126 1.683268 -1.254030 2.280047 0.995482 3.770261 10.963573 0.458223 1.353431 -0.691626 0.016827 -0.030215 -0.009229 0.035795 -0.010923 0.000665 0.003118 -0.001860 -0.026233 -0.010572 -0.004905 0.015477 1.750810 1.735641 -0.250035 0.007345 1.934506 0.206421 1.582284 0.000001 24 H 5.315652 0.416123 14.805643 0.102403 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0.58114187E+02 1.606313 1.527645 -1.115151 2.363721 0.996627 3.562141 10.281387 0.463618 1.410489 -0.680545 -0.029757 -0.014513 0.011555 0.035066 -0.002988 -0.003915 -0.006222 0.001692 -0.028324 -0.013105 0.005233 0.007871 1.627488 1.873550 0.258769 -0.256593 1.560035 -0.166252 1.448879 0.000001 36 H 3.505088 1.860088 17.016709 0.113093 1.030137 0.78505796E+01 0.77534476E+02 1.742126 1.683268 -1.254031 2.280047 0.995482 3.770262 10.963579 0.458223 1.353432 -0.691626 0.016827 -0.030215 0.009229 0.035795 -0.010923 -0.000665 -0.003118 -0.001860 -0.026233 -0.010572 -0.004905 0.015477 1.750810 1.735641 -0.250034 -0.007345 1.934506 -0.206421 1.582285 0.000001 37 H 3.389140 5.210163 14.833307 0.102403 1.027564 0.74920955E+01 0.73353453E+02 1.750233 1.650219 -1.335236 2.233343 0.993414 3.912600 11.439330 0.458963 1.363048 -0.688342 0.014117 0.022035 -0.019389 0.032569 -0.002732 -0.002966 -0.005992 0.007017 -0.007385 -0.009503 0.003616 0.005887 1.785795 1.624427 0.226766 -0.301929 2.006938 -0.446366 1.726019 -0.000001 38 H 1.216218 5.543828 15.489315 0.108114 1.049418 0.75442940E+01 0.72697217E+02 1.679996 1.586947 -0.849579 2.472887 0.999016 3.389804 9.280912 0.507773 1.251807 -0.715681 -0.021132 0.027846 -0.013048 0.037312 -0.008564 -0.006715 -0.009524 0.011984 -0.028944 -0.019401 0.003996 0.015406 1.707248 1.591817 -0.350489 0.148369 2.009199 -0.364328 1.520729 0.000001 39 H 0.207245 4.090275 16.969287 0.110512 1.118354 0.83291418E+01 0.82480065E+02 1.766670 1.677912 -1.051690 2.375058 0.997660 3.547657 9.928625 0.487964 1.267563 -0.711635 -0.034598 0.007722 0.007709 0.036278 -0.011933 -0.003786 -0.006364 0.008040 -0.035819 -0.017131 -0.001446 0.018576 1.793869 2.326794 -0.076953 -0.274073 1.491612 0.010769 1.563201 0.000003 40 H 4.863948 3.955083 13.509433 0.112713 1.025214 0.78344180E+01 0.77424517E+02 1.742516 1.686150 -1.303232 2.257848 0.994577 3.806112 11.113291 0.455425 1.360871 -0.689881 -0.022994 0.015435 -0.021923 0.035321 -0.007751 0.007513 -0.005309 0.018271 0.003778 -0.013124 -0.003447 0.016571 1.746316 1.774088 -0.227480 0.164181 1.606262 -0.181905 1.858599 0.000001 41 H 5.785979 2.389350 17.079939 0.102405 1.033582 0.75818175E+01 0.74249040E+02 1.746133 1.653430 -1.192067 2.302526 0.995369 3.786461 10.972973 0.462550 1.352164 -0.691619 -0.008299 -0.013461 0.029854 0.033784 -0.004381 -0.003810 -0.011609 0.012495 0.014040 -0.016891 0.005289 0.011602 1.782003 1.571387 0.008162 -0.202772 1.418733 -0.127119 2.355891 0.000001 42 H 7.945017 2.023085 16.336989 0.110991 0.989598 0.69214646E+01 0.66151852E+02 1.693227 1.577339 -0.990486 2.407996 0.997348 3.589812 10.224819 0.475422 1.347979 -0.693239 0.027311 -0.016835 0.021852 0.038818 -0.009463 -0.002817 -0.005998 0.026779 0.012645 -0.020268 0.005894 0.014374 1.744065 1.897591 -0.254180 0.451457 1.530544 -0.245592 1.804059 0.000002 43 H 8.522842 2.510160 14.159514 0.117889 1.068417 0.79095372E+01 0.76756533E+02 1.669301 1.602292 -0.989294 2.410631 0.998442 3.340750 9.037274 0.518536 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0.74804637E+02 1.782746 1.637088 -0.966245 2.420645 0.997837 3.552279 10.034027 0.479429 1.310130 -0.702130 -0.037178 -0.019334 -0.020073 0.046465 0.000974 0.004405 0.011050 -0.000468 -0.024979 -0.015302 0.003302 0.012000 1.852788 2.397321 0.360921 0.306460 1.631254 0.078312 1.529790 0.000002 47 H 2.304687 4.066305 10.901206 0.095600 1.067528 0.73582733E+01 0.70810593E+02 1.731304 1.588038 -0.911521 2.442544 0.998575 3.484153 9.687124 0.495230 1.285219 -0.707499 0.002110 0.042187 0.020237 0.046837 0.001935 0.007999 0.011953 0.000137 -0.028730 -0.018010 0.002994 0.015016 1.806261 1.446821 -0.115357 -0.017311 2.460485 0.371621 1.511476 0.000002 48 H 4.264725 2.924365 10.907134 0.133475 0.878697 0.62044913E+01 0.58114136E+02 1.606313 1.527645 -1.115151 2.363722 0.996627 3.562140 10.281385 0.463618 1.410490 -0.680545 0.029757 0.014513 0.011555 0.035066 -0.002988 0.003915 0.006222 0.001692 -0.028324 -0.013105 0.005233 0.007871 1.627488 1.873550 0.258769 0.256593 1.560034 0.166252 1.448879 0.000001 49 H 4.562700 2.933953 7.137059 0.113093 1.030137 0.78505783E+01 0.77534461E+02 1.742126 1.683268 -1.254031 2.280047 0.995482 3.770261 10.963576 0.458223 1.353432 -0.691626 -0.016827 0.030215 0.009229 0.035795 -0.010923 0.000665 0.003118 -0.001860 -0.026233 -0.010572 -0.004905 0.015477 1.750810 1.735641 -0.250035 0.007345 1.934506 0.206420 1.582285 0.000001 50 H 0.825625 9.171958 4.953657 0.102403 1.027564 0.74920964E+01 0.73353464E+02 1.750234 1.650219 -1.335236 2.233343 0.993414 3.912599 11.439327 0.458963 1.363048 -0.688342 -0.014117 -0.022035 -0.019389 0.032569 -0.002732 0.002966 0.005992 0.007017 -0.007385 -0.009503 0.003616 0.005887 1.785795 1.624426 0.226766 0.301929 2.006939 0.446367 1.726019 -0.000001 51 H 2.998548 8.838293 5.609665 0.108114 1.049418 0.75442949E+01 0.72697229E+02 1.679996 1.586947 -0.849578 2.472887 0.999016 3.389802 9.280907 0.507773 1.251808 -0.715681 0.021132 -0.027846 -0.013048 0.037312 -0.008564 0.006715 0.009524 0.011984 -0.028944 -0.019401 0.003996 0.015406 1.707248 1.591817 -0.350490 -0.148369 2.009199 0.364327 1.520729 0.000001 52 H 7.860544 0.703765 7.089637 0.110511 1.118354 0.83291386E+01 0.82480024E+02 1.766670 1.677912 -1.051689 2.375058 0.997660 3.547656 9.928621 0.487964 1.267563 -0.711635 0.034598 -0.007722 0.007709 0.036278 -0.011933 0.003786 0.006364 0.008040 -0.035819 -0.017131 -0.001446 0.018576 1.793869 2.326794 -0.076954 0.274073 1.491612 -0.010770 1.563201 0.000003 53 H 3.203841 0.838957 3.629783 0.112713 1.025213 0.78344122E+01 0.77424449E+02 1.742516 1.686150 -1.303231 2.257848 0.994577 3.806110 11.113286 0.455425 1.360872 -0.689880 0.022994 -0.015435 -0.021923 0.035321 -0.007751 -0.007513 0.005309 0.018271 0.003778 -0.013124 -0.003447 0.016571 1.746316 1.774087 -0.227480 -0.164181 1.606262 0.181905 1.858599 0.000001 54 H 2.281809 2.404691 7.200289 0.102405 1.033584 0.75818312E+01 0.74249193E+02 1.746133 1.653430 -1.192067 2.302526 0.995369 3.786463 10.972973 0.462551 1.352162 -0.691619 0.008299 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0.071758 1.996652 0.999710 29.199369 84.318550 0.618548 0.422774 -1.058127 0.020036 0.001324 0.008595 0.021842 -0.006563 0.006532 -0.008206 0.007806 -0.085947 -0.030850 0.007051 0.023799 9.053876 9.074733 -1.144390 0.482046 5.984268 2.686266 12.102626 0.000007 137 N -0.755942 7.471992 19.537996 -0.212448 32.815844 0.46028722E+03 0.10731871E+05 8.418955 6.859841 0.480975 2.202049 0.999047 26.387297 70.175671 0.685219 0.383381 -1.111223 0.127946 -0.078185 -0.003397 0.149982 0.055156 -0.018160 -0.019263 -0.052959 0.058463 -0.071233 0.005230 0.066004 9.233307 11.122796 -0.883444 -1.253445 10.595284 -1.943253 5.981841 0.000001 138 N 4.970708 6.910130 9.658346 -0.212448 32.815851 0.46028740E+03 0.10731876E+05 8.418957 6.859842 0.480975 2.202049 0.999047 26.387295 70.175665 0.685218 0.383381 -1.111223 -0.127946 0.078186 -0.003397 0.149982 0.055156 0.018160 0.019263 -0.052959 0.058463 -0.071233 0.005230 0.066004 9.233309 11.122804 -0.883454 1.253442 10.595283 1.943251 5.981841 0.000001 139 N 6.897219 2.116089 0.221304 -0.212448 32.815834 0.46028711E+03 0.10731868E+05 8.418954 6.859840 0.480977 2.202050 0.999047 26.387288 70.175639 0.685219 0.383381 -1.111223 -0.127946 0.078186 0.003397 0.149982 0.055156 -0.018160 -0.019263 -0.052959 0.058462 -0.071233 0.005229 0.066004 9.233306 11.122795 -0.883443 -1.253447 10.595281 -1.943254 5.981841 0.000001 140 N 1.170569 2.677951 10.100954 -0.212448 32.815846 0.46028740E+03 0.10731876E+05 8.418956 6.859842 0.480976 2.202050 0.999047 26.387290 70.175645 0.685219 0.383381 -1.111223 0.127946 -0.078186 0.003397 0.149982 0.055156 0.018160 0.019263 -0.052959 0.058462 -0.071233 0.005229 0.066004 9.233309 11.122805 -0.883453 1.253445 10.595281 1.943251 5.981842 0.000001 141 O 6.149697 7.430763 1.221125 -0.565490 37.185248 0.58357752E+03 0.14306989E+05 8.804726 7.480846 0.339322 2.161079 0.996176 27.694537 73.305776 0.694740 0.359612 -1.139501 -0.021169 0.025791 0.004571 0.033677 0.025142 -0.017909 0.044503 0.090306 0.051680 -0.082955 0.035685 0.047270 9.636418 13.559752 0.939748 -3.502474 7.248725 -0.865286 8.100778 -0.000004 142 O 4.348064 8.698307 1.298186 -0.579945 36.779810 0.58318022E+03 0.14309266E+05 8.749689 7.489688 0.361691 2.160693 0.996637 28.065200 74.563821 0.692047 0.360708 -1.137484 0.023711 -0.011663 0.003428 0.026646 -0.019697 0.052719 0.001504 -0.098958 0.004063 -0.085370 0.030316 0.055055 9.461566 7.428387 -1.148494 0.413217 12.930435 -3.795069 8.025875 -0.000005 143 O -0.242706 5.122912 8.148735 -0.576518 36.548617 0.59631209E+03 0.14686498E+05 8.673519 7.550371 0.410130 2.177675 0.996770 27.945928 73.947018 0.693693 0.358504 -1.141296 -0.020364 0.013353 -0.005759 0.025024 0.010126 0.058648 -0.017986 -0.063498 -0.052437 -0.082144 0.034583 0.047561 9.358805 7.349885 -1.067993 0.557469 9.522773 -3.757121 11.203756 -0.000005 144 O -2.077320 6.390456 7.980781 -0.572029 34.535126 0.54004512E+03 0.12984506E+05 8.346740 7.145555 0.454315 2.185524 0.998674 27.830457 72.931613 0.718518 0.354546 -1.143647 0.016722 -0.021915 -0.002303 0.027663 0.018158 -0.036787 0.051941 0.043271 -0.065849 -0.082263 0.029517 0.052747 9.184715 10.965544 -0.774963 -4.618650 6.399173 0.043588 10.189427 -0.000003 145 O -1.934931 6.951359 11.100775 -0.565490 37.185228 0.58357718E+03 0.14306979E+05 8.804723 7.480844 0.339322 2.161079 0.996176 27.694537 73.305776 0.694740 0.359612 -1.139501 0.021169 -0.025791 0.004571 0.033677 0.025142 0.017909 -0.044503 0.090306 0.051680 -0.082955 0.035685 0.047270 9.636413 13.559743 0.939739 3.502471 7.248722 0.865282 8.100774 -0.000004 146 O -0.133299 5.683814 11.177836 -0.579945 36.779814 0.58318029E+03 0.14309269E+05 8.749690 7.489688 0.361691 2.160693 0.996637 28.065201 74.563827 0.692047 0.360708 -1.137484 -0.023711 0.011663 0.003428 0.026646 -0.019697 -0.052719 -0.001504 -0.098958 0.004063 -0.085370 0.030316 0.055055 9.461566 7.428387 -1.148496 -0.413218 12.930437 3.795067 8.025874 -0.000005 147 O 4.457471 9.259210 18.028385 -0.576518 36.548633 0.59631244E+03 0.14686508E+05 8.673521 7.550374 0.410130 2.177675 0.996770 27.945929 73.947022 0.693693 0.358504 -1.141297 0.020364 -0.013353 -0.005759 0.025024 0.010126 -0.058648 0.017986 -0.063498 -0.052437 -0.082144 0.034583 0.047561 9.358808 7.349887 -1.067993 -0.557468 9.522778 3.757123 11.203759 -0.000005 148 O 6.292085 7.991666 17.860431 -0.572029 34.535124 0.54004501E+03 0.12984502E+05 8.346739 7.145555 0.454315 2.185524 0.998674 27.830458 72.931617 0.718518 0.354546 -1.143647 -0.016722 0.021916 -0.002303 0.027663 0.018158 0.036787 -0.051941 0.043271 -0.065849 -0.082263 0.029517 0.052746 9.184715 10.965544 -0.774960 4.618652 6.399170 -0.043586 10.189430 -0.000003 149 O -0.008420 2.157318 18.538175 -0.565490 37.185287 0.58357824E+03 0.14307012E+05 8.804735 7.480853 0.339317 2.161077 0.996176 27.694550 73.305844 0.694739 0.359612 -1.139501 0.021169 -0.025791 -0.004571 0.033677 0.025142 -0.017910 0.044503 0.090305 0.051680 -0.082955 0.035685 0.047271 9.636427 13.559764 0.939748 -3.502478 7.248733 -0.865286 8.100786 -0.000004 150 O 1.793213 0.889774 18.461114 -0.579945 36.779893 0.58318168E+03 0.14309313E+05 8.749706 7.489700 0.361683 2.160690 0.996637 28.065225 74.563942 0.692046 0.360708 -1.137484 -0.023711 0.011663 -0.003428 0.026645 -0.019698 0.052719 0.001503 -0.098956 0.004064 -0.085370 0.030315 0.055055 9.461587 7.428402 -1.148501 0.413219 12.930466 -3.795082 8.025893 -0.000005 151 O 6.383983 4.465169 11.610565 -0.576517 36.548640 0.59631248E+03 0.14686510E+05 8.673524 7.550375 0.410128 2.177674 0.996770 27.945932 73.947044 0.693693 0.358504 -1.141296 0.020364 -0.013353 0.005759 0.025023 0.010126 0.058648 -0.017986 -0.063498 -0.052437 -0.082144 0.034583 0.047561 9.358811 7.349892 -1.067995 0.557471 9.522779 -3.757123 11.203762 -0.000005 152 O 8.218597 3.197625 11.778519 -0.572029 34.535188 0.54004623E+03 0.12984540E+05 8.346753 7.145565 0.454312 2.185523 0.998674 27.830472 72.931692 0.718517 0.354547 -1.143647 -0.016722 0.021915 0.002302 0.027663 0.018158 -0.036787 0.051941 0.043271 -0.065848 -0.082263 0.029516 0.052747 9.184730 10.965563 -0.774964 -4.618659 6.399182 0.043588 10.189446 -0.000003 153 O 8.076208 2.636722 8.658525 -0.565490 37.185258 0.58357774E+03 0.14306997E+05 8.804730 7.480850 0.339317 2.161077 0.996176 27.694546 73.305831 0.694739 0.359612 -1.139501 -0.021169 0.025791 -0.004571 0.033677 0.025142 0.017910 -0.044503 0.090305 0.051680 -0.082955 0.035685 0.047270 9.636421 13.559752 0.939739 3.502474 7.248729 0.865282 8.100781 -0.000004 154 O 6.274576 3.904267 8.581464 -0.579945 36.779889 0.58318162E+03 0.14309311E+05 8.749706 7.489700 0.361683 2.160690 0.996637 28.065223 74.563937 0.692046 0.360708 -1.137484 0.023711 -0.011663 -0.003428 0.026645 -0.019698 -0.052719 -0.001503 -0.098956 0.004064 -0.085370 0.030315 0.055055 9.461586 7.428402 -1.148503 -0.413220 12.930466 3.795079 8.025890 -0.000005 155 O 1.683806 0.328871 1.730915 -0.576518 36.548658 0.59631286E+03 0.14686522E+05 8.673527 7.550378 0.410127 2.177674 0.996770 27.945933 73.947051 0.693692 0.358504 -1.141296 -0.020364 0.013353 0.005759 0.025023 0.010126 -0.058648 0.017986 -0.063498 -0.052437 -0.082144 0.034583 0.047561 9.358815 7.349894 -1.067994 -0.557469 9.522785 3.757126 11.203767 -0.000005 156 O -0.150808 1.596415 1.898869 -0.572029 34.535182 0.54004604E+03 0.12984534E+05 8.346752 7.145564 0.454312 2.185523 0.998674 27.830472 72.931692 0.718517 0.354547 -1.143647 0.016722 -0.021916 0.002303 0.027663 0.018158 0.036787 -0.051941 0.043271 -0.065848 -0.082263 0.029517 0.052747 9.184730 10.965561 -0.774961 4.618661 6.399179 -0.043586 10.189448 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000061 The total net atomic charge of the unit cell is -0.000013 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= 1512 The rms potential error without charges in kcal/mol is= 2.00951 The rms potential error with partial charges in kcal/mol is= 0.63603 The RRMSE value at monopole order= 0.31651 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62071 The RRMSE value at monopole order with cloud penetration is= 0.30888 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66038 The RRMSE value at dipole order= 0.32863 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64189 The RRMSE value at dipole order with cloud penetration= 0.31943 ****************************************************** 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.