86 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.955000 0.000000 0.000000 }, { 1.533382 12.702786 0.000000 }, { 1.786585 4.671947 12.862684 }] Tm 6.929419 9.885181 4.820677 2.053099 Tm 6.345548 7.489552 8.042007 2.053099 H 4.331867 14.387152 5.287849 0.156006 H 5.071917 13.007690 5.190093 0.163646 H 4.469512 13.479380 6.558683 0.163200 H 9.591256 13.971635 8.718327 0.162277 H 9.085907 12.648826 8.045609 0.156311 H 10.222707 13.488235 7.366459 0.156407 H 2.520047 6.763986 3.825362 0.173345 H 3.347640 8.080321 3.623418 0.175138 H 3.864791 6.973430 4.604841 0.171733 H 3.054889 10.443541 8.926703 0.168120 H 3.917925 10.819255 7.673877 0.166689 H 2.553029 11.547030 7.932417 0.177923 H 2.794827 1.219161 2.205950 0.166683 H 3.548813 12.746096 1.521656 0.163382 H 4.548784 12.447987 2.690873 0.168072 H 11.146501 15.638705 12.689038 0.164598 H 9.206041 11.294741 1.351868 0.158859 H 8.446927 10.070311 0.733173 0.166228 H 8.943100 2.987581 7.574835 0.156006 H 8.203050 4.367043 7.672591 0.163646 H 8.805455 3.895353 6.304001 0.163200 H 3.683711 3.403098 4.144357 0.162277 H 4.189060 4.725907 4.817075 0.156311 H 3.052260 3.886498 5.496225 0.156407 H 10.754920 10.610747 9.037322 0.173345 H 9.927327 9.294412 9.239266 0.175138 H 9.410176 10.401303 8.257843 0.171733 H 10.220078 6.931192 3.935981 0.168119 H 9.357042 6.555478 5.188807 0.166688 H 10.721938 5.827703 4.930267 0.177923 H 10.480140 16.155572 10.656734 0.166683 H 9.726154 4.628637 11.341028 0.163381 H 8.726183 4.926746 10.171811 0.168072 H 2.128466 1.736028 0.173646 0.164598 H 4.068926 6.079992 11.510816 0.158859 H 4.828040 7.304422 12.129511 0.166228 C 6.891250 12.308882 7.151652 0.694811 C 7.166217 13.742263 6.768344 -0.171744 C 6.187355 14.438598 6.090481 0.103802 C 4.901401 13.767769 5.750906 -0.513526 C 8.379051 14.319822 7.116923 0.085863 C 9.413209 13.535383 7.880966 -0.508509 C 4.362656 9.391088 5.808788 0.692081 C 2.950653 9.021560 6.148363 -0.184727 C 2.331825 8.054153 5.380461 0.102433 C 3.084100 7.410020 4.257548 -0.516672 C 2.309726 9.669680 7.201817 0.085101 C 3.023697 10.712412 8.005735 -0.512813 C 6.626339 11.287206 2.499220 0.654014 C 6.563056 12.030003 1.183367 -0.152952 C 5.491882 12.861517 0.944121 0.102310 C 4.380167 13.004243 1.928116 -0.507602 C 7.575492 11.857547 0.271403 0.094997 C 8.753605 10.965424 0.571103 -0.517742 C 6.383717 5.065851 5.711032 0.694811 C 6.108750 3.632470 6.094340 -0.171744 C 7.087612 2.936135 6.772203 0.103802 C 8.373566 3.606964 7.111778 -0.513526 C 4.895916 3.054911 5.745761 0.085863 C 3.861758 3.839350 4.981718 -0.508508 C 8.912311 7.983645 7.053896 0.692081 C 10.324314 8.353173 6.714321 -0.184727 C 10.943142 9.320580 7.482223 0.102433 C 10.190867 9.964713 8.605136 -0.516672 C 10.965241 7.705053 5.660867 0.085100 C 10.251270 6.662321 4.856949 -0.512812 C 6.648628 6.087527 10.363464 0.654014 C 6.711911 5.344730 11.679317 -0.152952 C 7.783085 4.513216 11.918563 0.102311 C 8.894800 4.370490 10.934568 -0.507602 C 5.699475 5.517186 12.591281 0.094998 C 4.521362 6.409309 12.291581 -0.517742 O 7.247664 11.397048 6.361884 -0.776931 O 6.339610 12.074349 8.223114 -0.577584 O 4.589276 10.222006 4.917404 -0.574557 O 5.327150 8.841363 6.390181 -0.800493 O 6.831482 11.915936 3.555246 -0.639415 O 6.479515 10.060904 2.522372 -0.691862 O 6.027303 5.977685 6.500800 -0.776931 O 6.935357 5.300384 4.639570 -0.577583 O 8.685691 7.152727 7.945280 -0.574557 O 7.947817 8.533370 6.472503 -0.800492 O 6.443485 5.458797 9.307438 -0.639415 O 6.795452 7.313829 10.340312 -0.691862 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 Tm 6.929419 9.885181 4.820677 2.053099 86.566662 0.18387663E+04 0.55163008E+05 13.079829 11.661034 2.145548 2.474810 0.999966 66.026427 146.436641 0.736217 0.277319 -1.323926 0.039514 -0.026720 0.026410 0.054523 0.027612 -0.056218 0.066815 0.073347 -0.408471 -0.173448 0.053970 0.119478 14.938390 12.842899 -0.683756 1.311590 14.604732 -4.341458 17.367539 0.000002 2 Tm 6.345548 7.489552 8.042007 2.053099 86.566662 0.18387663E+04 0.55163007E+05 13.079828 11.661034 2.145548 2.474810 0.999966 66.026428 146.436642 0.736217 0.277319 -1.323926 -0.039513 0.026720 -0.026411 0.054523 0.027612 -0.056218 0.066815 0.073347 -0.408471 -0.173448 0.053970 0.119479 14.938390 12.842898 -0.683755 1.311590 14.604732 -4.341458 17.367539 0.000002 3 H 4.331867 14.387152 5.287849 0.156006 0.990038 0.70865647E+01 0.66397174E+02 1.545064 1.478159 -0.914903 2.448192 0.999422 3.118600 8.084962 0.565399 1.156212 -0.739152 0.000311 0.013363 -0.005128 0.014317 0.001376 0.002804 -0.001033 0.001625 -0.011596 -0.005228 0.001134 0.004094 1.566644 1.561061 -0.233452 0.193954 1.741642 -0.219263 1.397228 0.000001 4 H 5.071917 13.007690 5.190093 0.163646 0.933491 0.66796437E+01 0.63517345E+02 1.658622 1.567353 -1.191907 2.329051 0.995854 3.544997 10.197818 0.467042 1.379150 -0.686665 0.010987 -0.009619 -0.010431 0.017946 0.000674 -0.001787 0.003434 0.004017 -0.002551 -0.005060 0.001626 0.003433 1.722176 1.366150 -0.059632 -0.048860 2.076728 0.469966 1.723651 0.000000 5 H 4.469512 13.479380 6.558683 0.163200 0.991256 0.72946307E+01 0.69360197E+02 1.602008 1.544476 -0.863643 2.481281 0.999612 3.150328 8.431229 0.525302 1.226282 -0.722927 0.000466 -0.001486 0.015979 0.016055 0.002374 -0.002218 0.000466 -0.001147 0.017862 -0.005777 -0.000669 0.006446 1.628151 1.620469 0.194060 -0.342738 1.493243 -0.258748 1.770741 0.000001 6 H 9.591256 13.971635 8.718327 0.162277 0.929170 0.66360119E+01 0.61136419E+02 1.483862 1.433561 -0.763525 2.527142 0.999946 2.999657 7.700387 0.572476 1.161331 -0.738658 -0.007835 0.012106 0.011100 0.018197 -0.003566 -0.002650 0.003792 -0.007127 0.006352 -0.006256 -0.001436 0.007691 1.503178 1.231600 0.072457 0.156695 1.506335 0.317790 1.771600 0.000001 7 H 9.085907 12.648826 8.045609 0.156311 0.968485 0.67965256E+01 0.64247840E+02 1.636624 1.533444 -1.114925 2.363383 0.997446 3.380823 9.377594 0.499407 1.297419 -0.704415 -0.013217 -0.011344 -0.000462 0.017424 0.001802 -0.000333 -0.000238 -0.005966 0.004429 -0.004235 0.001412 0.002823 1.696903 1.473509 0.185578 0.039444 2.340173 -0.134366 1.277028 0.000000 8 H 10.222707 13.488235 7.366459 0.156407 0.965743 0.70770546E+01 0.66289007E+02 1.526203 1.484057 -0.787857 2.510402 0.999916 3.062109 7.938618 0.560321 1.167025 -0.737399 0.004879 0.003591 -0.015656 0.016787 0.000083 -0.005833 -0.002258 0.000619 0.014677 -0.005820 -0.002726 0.008547 1.540845 1.859411 -0.117029 -0.287138 1.417945 0.020940 1.345179 0.000001 9 H 2.520047 6.763986 3.825362 0.173345 0.919314 0.64105428E+01 0.58430813E+02 1.460749 1.398980 -0.856864 2.495809 0.999670 2.933511 7.440294 0.586948 1.144878 -0.742822 -0.011640 -0.008719 -0.002257 0.014717 0.001517 -0.002134 0.005508 0.000449 0.002095 -0.006508 0.000835 0.005673 1.480933 1.560903 0.260304 0.132084 1.553160 0.208698 1.328738 0.000002 10 H 3.347640 8.080321 3.623418 0.175138 0.944356 0.67637630E+01 0.62570297E+02 1.503596 1.450564 -0.831722 2.506132 0.999838 2.938853 7.543743 0.567557 1.166587 -0.738306 0.000124 0.013374 -0.009789 0.016575 -0.002506 -0.003129 -0.004027 -0.009791 0.006355 -0.008223 0.001128 0.007095 1.528607 1.328478 0.194816 -0.164559 1.657347 -0.351455 1.599996 0.000003 11 H 3.864791 6.973430 4.604841 0.171733 0.936305 0.67056073E+01 0.63678341E+02 1.658189 1.568855 -1.031684 2.414385 0.997349 3.382486 9.650428 0.468591 1.376445 -0.688596 0.012170 -0.008233 0.009917 0.017727 -0.004647 0.003767 0.000418 0.005250 0.011873 -0.007784 0.000867 0.006918 1.719328 2.034870 -0.440484 0.249387 1.749133 -0.134572 1.373980 0.000000 12 H 3.054889 10.443541 8.926703 0.168120 0.980914 0.72331208E+01 0.68001567E+02 1.542205 1.501964 -0.751780 2.539690 0.999976 2.973365 7.678543 0.557042 1.169566 -0.738296 -0.000722 -0.004632 0.012892 0.013718 0.006618 0.000460 -0.002606 -0.006408 0.016401 -0.010289 0.003124 0.007165 1.545298 1.377608 0.014703 0.026965 1.323273 -0.174338 1.935014 0.000003 13 H 3.917925 10.819255 7.673877 0.166689 0.963026 0.67716666E+01 0.64900208E+02 1.721986 1.599925 -1.358748 2.258738 0.994072 3.624910 10.621487 0.450838 1.417539 -0.678950 0.013255 0.004685 -0.009383 0.016902 0.002725 -0.006311 0.004037 -0.000231 0.010664 -0.008912 0.000787 0.008125 1.810241 2.457718 0.221660 -0.361859 1.498993 -0.011576 1.474011 0.000000 14 H 2.553029 11.547030 7.932417 0.177923 0.884953 0.62327036E+01 0.56869792E+02 1.476520 1.421282 -0.742771 2.553166 0.999980 2.944711 7.672695 0.552313 1.215390 -0.725911 -0.008007 0.011720 -0.005492 0.015220 -0.001732 0.004865 0.001437 -0.000305 -0.003709 -0.006045 0.001443 0.004602 1.504506 1.506634 -0.289612 -0.026020 1.840237 -0.020439 1.166648 0.000001 15 H 2.794827 1.219161 2.205950 0.166683 0.926936 0.66931405E+01 0.61821396E+02 1.484330 1.442394 -0.746716 2.542197 0.999980 2.994066 7.706651 0.568890 1.165653 -0.737657 0.008346 0.012804 0.001132 0.015326 0.004106 -0.001577 -0.000950 -0.005053 -0.008278 -0.004162 -0.002318 0.006480 1.494082 1.203156 -0.074809 -0.021279 1.800730 0.241851 1.478361 0.000000 16 H 3.548813 12.746096 1.521656 0.163382 0.913630 0.64343993E+01 0.58286768E+02 1.412783 1.368259 -0.817524 2.501876 0.999855 2.895929 7.154171 0.619704 1.091088 -0.757179 -0.006915 -0.007264 -0.010393 0.014443 0.002272 0.002251 0.003242 0.003869 0.013502 -0.005709 -0.001047 0.006757 1.423375 1.725348 0.156793 0.229764 1.189643 0.016041 1.355133 0.000003 17 H 4.548784 12.447987 2.690873 0.168072 0.931466 0.64484242E+01 0.60019799E+02 1.584076 1.486835 -0.981880 2.438758 0.998456 3.228725 8.818514 0.511873 1.285591 -0.707693 0.008305 -0.011727 0.011947 0.018688 -0.001245 -0.001539 -0.002714 -0.002528 0.001455 -0.003732 0.000248 0.003484 1.642505 1.346501 -0.103352 0.097344 1.540571 -0.429798 2.040443 -0.000001 18 H 11.146501 15.638705 12.689038 0.164598 0.958920 0.66503157E+01 0.60878586E+02 1.467013 1.396315 -0.960804 2.435781 0.999273 2.980455 7.456323 0.608595 1.099399 -0.754046 0.003477 0.003782 -0.014221 0.015121 -0.004096 -0.001484 -0.000544 0.004042 -0.001016 -0.004757 -0.000166 0.004923 1.491405 1.491577 -0.044772 -0.329418 1.204156 -0.077474 1.778480 0.000002 19 H 9.206041 11.294741 1.351868 0.158859 1.039702 0.76782299E+01 0.73107719E+02 1.578947 1.526860 -0.846395 2.483168 0.999680 3.083521 7.955132 0.564983 1.138594 -0.744936 0.002076 0.013199 0.008123 0.015637 0.000138 0.001258 0.007540 -0.003521 -0.003526 -0.007290 -0.001122 0.008412 1.596517 1.561668 0.076143 0.341850 1.306241 0.154143 1.921642 0.000001 20 H 8.446927 10.070311 0.733173 0.166228 1.026317 0.76192736E+01 0.72447173E+02 1.567615 1.523232 -0.953227 2.439358 0.999277 3.072797 7.936514 0.564090 1.141957 -0.743972 -0.013789 -0.012331 -0.002772 0.018705 0.003903 0.000757 0.002311 -0.002050 -0.021872 -0.007722 -0.000304 0.008026 1.567448 1.357411 0.144654 -0.078147 1.955337 -0.178019 1.389595 0.000004 21 H 8.943100 2.987581 7.574835 0.156006 0.990038 0.70865656E+01 0.66397182E+02 1.545064 1.478158 -0.914904 2.448192 0.999422 3.118600 8.084961 0.565399 1.156212 -0.739152 -0.000311 -0.013363 0.005128 0.014317 0.001376 0.002804 -0.001033 0.001625 -0.011596 -0.005228 0.001134 0.004094 1.566644 1.561061 -0.233452 0.193954 1.741642 -0.219263 1.397228 0.000001 22 H 8.203050 4.367043 7.672591 0.163646 0.933491 0.66796414E+01 0.63517316E+02 1.658621 1.567352 -1.191907 2.329051 0.995854 3.544996 10.197814 0.467042 1.379150 -0.686665 -0.010987 0.009619 0.010431 0.017946 0.000674 -0.001787 0.003434 0.004017 -0.002551 -0.005060 0.001626 0.003433 1.722176 1.366149 -0.059632 -0.048860 2.076728 0.469966 1.723650 0.000000 23 H 8.805455 3.895353 6.304001 0.163200 0.991257 0.72946333E+01 0.69360221E+02 1.602007 1.544476 -0.863643 2.481281 0.999612 3.150329 8.431229 0.525302 1.226281 -0.722927 -0.000466 0.001486 -0.015979 0.016055 0.002374 -0.002218 0.000466 -0.001147 0.017862 -0.005777 -0.000669 0.006446 1.628150 1.620468 0.194060 -0.342738 1.493242 -0.258748 1.770741 0.000001 24 H 3.683711 3.403098 4.144357 0.162277 0.929171 0.66360151E+01 0.61136449E+02 1.483861 1.433560 -0.763526 2.527142 0.999946 2.999658 7.700387 0.572476 1.161330 -0.738658 0.007835 -0.012106 -0.011100 0.018197 -0.003566 -0.002650 0.003792 -0.007127 0.006352 -0.006255 -0.001436 0.007691 1.503178 1.231599 0.072457 0.156695 1.506334 0.317790 1.771599 0.000001 25 H 4.189060 4.725907 4.817075 0.156311 0.968485 0.67965237E+01 0.64247818E+02 1.636624 1.533444 -1.114925 2.363383 0.997446 3.380822 9.377591 0.499407 1.297419 -0.704415 0.013217 0.011344 0.000462 0.017424 0.001802 -0.000333 -0.000238 -0.005966 0.004429 -0.004235 0.001412 0.002823 1.696903 1.473509 0.185578 0.039444 2.340173 -0.134366 1.277028 0.000000 26 H 3.052260 3.886498 5.496225 0.156407 0.965744 0.70770554E+01 0.66289015E+02 1.526203 1.484057 -0.787857 2.510402 0.999916 3.062109 7.938617 0.560321 1.167025 -0.737399 -0.004879 -0.003591 0.015656 0.016787 0.000083 -0.005833 -0.002258 0.000619 0.014677 -0.005820 -0.002726 0.008547 1.540845 1.859411 -0.117029 -0.287138 1.417945 0.020940 1.345179 0.000001 27 H 10.754920 10.610747 9.037322 0.173345 0.919314 0.64105442E+01 0.58430828E+02 1.460749 1.398979 -0.856864 2.495809 0.999670 2.933512 7.440296 0.586948 1.144878 -0.742823 0.011640 0.008718 0.002257 0.014717 0.001517 -0.002134 0.005508 0.000449 0.002095 -0.006508 0.000835 0.005673 1.480933 1.560902 0.260304 0.132084 1.553160 0.208698 1.328737 0.000001 28 H 9.927327 9.294412 9.239266 0.175138 0.944355 0.67637619E+01 0.62570284E+02 1.503595 1.450564 -0.831722 2.506132 0.999838 2.938853 7.543743 0.567557 1.166587 -0.738306 -0.000124 -0.013374 0.009790 0.016575 -0.002506 -0.003129 -0.004027 -0.009791 0.006355 -0.008223 0.001128 0.007095 1.528607 1.328478 0.194816 -0.164559 1.657347 -0.351455 1.599996 0.000003 29 H 9.410176 10.401303 8.257843 0.171733 0.936305 0.67056038E+01 0.63678298E+02 1.658188 1.568855 -1.031683 2.414385 0.997349 3.382485 9.650424 0.468591 1.376445 -0.688596 -0.012170 0.008233 -0.009917 0.017727 -0.004647 0.003767 0.000418 0.005250 0.011873 -0.007784 0.000867 0.006918 1.719327 2.034870 -0.440484 0.249387 1.749133 -0.134572 1.373980 0.000000 30 H 10.220078 6.931192 3.935981 0.168119 0.980914 0.72331193E+01 0.68001543E+02 1.542205 1.501964 -0.751780 2.539689 0.999976 2.973365 7.678540 0.557043 1.169566 -0.738296 0.000722 0.004632 -0.012892 0.013718 0.006618 0.000460 -0.002606 -0.006408 0.016401 -0.010289 0.003124 0.007165 1.545298 1.377608 0.014703 0.026965 1.323273 -0.174338 1.935013 0.000003 31 H 9.357042 6.555478 5.188807 0.166688 0.963026 0.67716687E+01 0.64900231E+02 1.721986 1.599925 -1.358747 2.258738 0.994072 3.624910 10.621486 0.450838 1.417539 -0.678950 -0.013255 -0.004685 0.009383 0.016902 0.002725 -0.006311 0.004037 -0.000231 0.010664 -0.008912 0.000787 0.008125 1.810241 2.457718 0.221660 -0.361859 1.498993 -0.011576 1.474012 0.000000 32 H 10.721938 5.827703 4.930267 0.177923 0.884953 0.62327047E+01 0.56869802E+02 1.476520 1.421282 -0.742771 2.553166 0.999980 2.944711 7.672694 0.552313 1.215389 -0.725911 0.008007 -0.011720 0.005492 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2.905936 3.338954 19.861363 -1.695984 7.279786 0.000003 41 C 6.187355 14.438598 6.090481 0.103802 33.755694 0.39850287E+03 0.91365586E+04 9.174605 6.726743 0.014726 2.019714 0.999696 26.189185 73.545167 0.627401 0.425804 -1.061824 -0.069247 -0.062656 -0.017151 0.094948 0.013724 0.025593 0.007346 0.062812 -0.043851 -0.028102 -0.024049 0.052151 11.066389 11.646167 2.478896 2.783416 15.436570 -1.292013 6.116429 0.000002 42 C 4.901401 13.767769 5.750906 -0.513526 28.200594 0.43867247E+03 0.10357588E+05 7.910483 6.805750 0.115926 1.994457 0.998033 32.336988 93.790367 0.655156 0.395952 -1.075485 0.074588 0.038415 0.014078 0.085072 0.016339 0.001068 0.002071 0.012859 -0.027317 -0.013308 -0.008938 0.022246 8.674474 9.725087 2.005019 0.784864 9.563071 0.562752 6.735266 0.000006 43 C 8.379051 14.319822 7.116923 0.085863 34.702394 0.40336735E+03 0.92511601E+04 9.243490 6.702905 0.161741 2.061157 0.999543 26.238085 73.047376 0.639372 0.417693 -1.069828 0.039587 -0.068656 0.052096 0.094841 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7.201817 0.085101 34.911043 0.41298027E+03 0.95280128E+04 9.290088 6.780887 0.144432 2.049583 0.999418 26.512891 74.043188 0.635855 0.417518 -1.069889 0.056190 0.070896 0.021296 0.092936 0.022579 0.003420 0.034187 -0.035576 0.036850 -0.038971 -0.011832 0.050803 11.361977 16.623962 2.861081 -2.036697 9.144133 3.148333 8.317837 0.000002 50 C 3.023697 10.712412 8.005735 -0.512813 28.010004 0.44009571E+03 0.10395956E+05 7.883888 6.824119 0.135804 2.003013 0.997957 32.251987 93.457919 0.653449 0.396805 -1.075285 -0.034356 -0.035205 -0.041371 0.064275 0.039185 0.018334 0.023663 -0.016306 0.052692 -0.048815 -0.006287 0.055102 8.526470 9.854654 1.755710 0.157644 8.761152 1.275681 6.963604 0.000008 51 C 6.626339 11.287206 2.499220 0.654014 22.824270 0.24248527E+03 0.50103294E+04 7.618599 5.638354 -0.336875 1.952813 0.999231 22.241093 63.334137 0.602941 0.491644 -1.003867 -0.021821 -0.014977 0.012048 0.029080 -0.008225 -0.037114 0.048114 0.151905 -0.237522 -0.113622 -0.010626 0.124248 9.384818 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8.373566 3.606964 7.111778 -0.513526 28.200595 0.43867250E+03 0.10357589E+05 7.910483 6.805750 0.115926 1.994457 0.998033 32.336989 93.790368 0.655156 0.395952 -1.075485 -0.074588 -0.038415 -0.014078 0.085072 0.016340 0.001068 0.002071 0.012859 -0.027317 -0.013308 -0.008938 0.022246 8.674475 9.725087 2.005020 0.784864 9.563071 0.562752 6.735266 0.000006 61 C 4.895916 3.054911 5.745761 0.085863 34.702385 0.40336724E+03 0.92511568E+04 9.243488 6.702905 0.161741 2.061158 0.999543 26.238081 73.047361 0.639373 0.417693 -1.069828 -0.039587 0.068656 -0.052096 0.094841 -0.021930 0.036262 -0.012540 0.036632 -0.032793 -0.033866 -0.022030 0.055895 11.163576 11.662880 1.602143 3.148014 15.477203 -1.660928 6.350644 0.000002 62 C 3.861758 3.839350 4.981718 -0.508508 28.416148 0.44643273E+03 0.10562042E+05 7.917065 6.857496 0.236783 2.024763 0.999144 32.345871 93.185609 0.655402 0.395008 -1.078683 0.071419 -0.043305 0.041376 0.093209 -0.012574 -0.010460 -0.003806 -0.015337 0.030848 -0.023456 0.008993 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7.883884 6.824116 0.135805 2.003014 0.997957 32.251976 93.457868 0.653449 0.396805 -1.075285 0.034356 0.035205 0.041371 0.064275 0.039185 0.018334 0.023663 -0.016306 0.052692 -0.048815 -0.006287 0.055102 8.526466 9.854649 1.755708 0.157643 8.761148 1.275680 6.963601 0.000008 69 C 6.648628 6.087527 10.363464 0.654014 22.824270 0.24248527E+03 0.50103294E+04 7.618598 5.638354 -0.336874 1.952813 0.999231 22.241092 63.334129 0.602941 0.491644 -1.003867 0.021821 0.014977 -0.012048 0.029080 -0.008225 -0.037114 0.048114 0.151905 -0.237522 -0.113622 -0.010626 0.124248 9.384817 4.449532 0.187751 0.104433 8.927785 -2.889942 14.777135 0.000004 70 C 6.711911 5.344730 11.679317 -0.152952 42.787985 0.47990170E+03 0.11472927E+05 10.488372 7.237636 -0.048446 1.977665 0.998543 28.667947 80.974861 0.625910 0.409329 -1.077324 -0.000701 0.004010 -0.008053 0.009023 0.014046 0.003706 0.017526 -0.037153 -0.030521 -0.019666 -0.015679 0.035345 13.387414 10.974376 -2.809533 -2.350801 9.310351 -5.271014 19.877514 0.000002 71 C 7.783085 4.513216 11.918563 0.102311 33.218808 0.39051322E+03 0.88680667E+04 8.938856 6.571853 0.146589 2.058828 0.999445 25.817882 71.100817 0.650342 0.414735 -1.073671 0.053444 0.006416 -0.080243 0.096625 -0.016613 -0.029890 0.008438 0.039794 0.007128 -0.027549 -0.018960 0.046509 10.750299 9.838568 -2.538530 -2.116127 7.535365 -3.514304 14.876963 0.000004 72 C 8.894800 4.370490 10.934568 -0.507602 27.405117 0.42428583E+03 0.98956889E+04 7.694853 6.667718 0.334457 2.063649 0.999289 31.669253 90.124838 0.668331 0.392941 -1.081792 -0.066189 0.013645 0.043135 0.080173 0.011871 -0.015494 0.005064 0.017380 0.023180 -0.023442 0.001008 0.022434 8.303290 8.213647 -0.484492 -1.736969 6.324239 -0.459862 10.371983 0.000006 73 C 5.699475 5.517186 12.591281 0.094998 34.314730 0.39764791E+03 0.90744709E+04 9.145324 6.642090 0.069698 2.033980 0.999662 26.009848 71.893734 0.645121 0.416047 -1.072420 -0.060334 0.061771 -0.041033 0.095601 -0.038297 -0.005193 -0.000667 0.028844 -0.082342 -0.030922 -0.023909 0.054831 11.077380 10.234237 -2.800422 -1.934597 7.802696 -3.701219 15.195206 0.000005 74 C 4.521362 6.409309 12.291581 -0.517742 27.117605 0.43033919E+03 0.10093857E+05 7.677449 6.767749 0.134029 1.994721 0.998778 32.326504 92.897098 0.654261 0.399125 -1.075295 0.066646 -0.049578 0.029096 0.088013 -0.009096 0.008166 0.010215 0.008314 -0.060316 -0.026514 0.006403 0.020111 8.013650 8.616181 -1.763520 0.361860 7.272278 -1.030344 8.152491 0.000010 75 O 7.247664 11.397048 6.361884 -0.776931 49.908809 0.78240568E+03 0.20745408E+05 10.862866 8.759780 -0.011283 1.982898 0.996687 32.318189 90.452409 0.628102 0.367778 -1.127379 0.009433 0.106880 0.101983 0.148030 -0.028260 0.044605 0.017514 0.044582 -0.075884 -0.064648 0.001711 0.062937 12.644917 7.672724 -1.077757 -0.128506 19.644782 5.907759 10.617246 0.000002 76 O 6.339610 12.074349 8.223114 -0.577584 28.037241 0.45132272E+03 0.10401378E+05 7.170529 6.471341 0.673890 2.240607 0.998780 28.030659 72.511430 0.763783 0.347963 -1.146128 0.005940 0.019673 -0.013169 0.024408 -0.000086 0.017151 -0.001126 0.261531 0.173540 -0.159695 0.051956 0.107739 7.445694 6.845626 1.279298 -2.283965 6.550663 -1.483327 8.940794 0.000013 77 O 4.589276 10.222006 4.917404 -0.574557 33.705441 0.50012816E+03 0.11799866E+05 8.300240 6.894307 0.535287 2.232777 0.995472 27.256110 70.828648 0.728415 0.356395 -1.141800 -0.079535 0.039158 0.004728 0.088778 0.010826 -0.013198 0.007223 -0.137411 0.135977 -0.093574 0.040645 0.052929 9.735024 8.640014 2.992289 -2.471951 10.857087 -4.854405 9.707969 0.000002 78 O 5.327150 8.841363 6.390181 -0.800493 62.834223 0.91547953E+03 0.25265762E+05 12.806037 9.549176 -0.196915 1.912837 0.997356 33.520902 95.961075 0.594166 0.373520 -1.122143 -0.065047 0.015040 -0.028768 0.072697 -0.035152 0.036384 0.061069 -0.012769 -0.049329 -0.091185 0.028377 0.062808 16.421071 24.613480 -6.240568 5.412446 14.133559 -4.470556 10.516174 0.000001 79 O 6.831482 11.915936 3.555246 -0.639415 36.635993 0.56574045E+03 0.13807362E+05 8.813719 7.398578 0.396992 2.154296 0.996251 29.063372 77.576687 0.691675 0.362836 -1.133265 -0.032716 0.104093 -0.038109 0.115577 0.004965 -0.002318 0.077084 0.064672 0.042409 -0.094477 0.025488 0.068989 10.081087 5.585749 0.286494 1.020674 7.829560 1.988600 16.827954 0.000002 80 O 6.479515 10.060904 2.522372 -0.691862 31.990263 0.51664206E+03 0.12322311E+05 7.892185 6.951211 0.576552 2.195134 0.998455 29.429366 77.576868 0.732219 0.350722 -1.143280 -0.061849 0.031537 -0.117257 0.136269 0.014629 -0.026427 0.015267 0.006594 -0.222085 -0.082664 0.029437 0.053227 8.558081 5.259513 0.875420 -0.554504 11.728186 -2.509377 8.686543 0.000011 81 O 6.027303 5.977685 6.500800 -0.776931 49.908808 0.78240567E+03 0.20745408E+05 10.862867 8.759781 -0.011284 1.982897 0.996687 32.318188 90.452408 0.628102 0.367778 -1.127379 -0.009433 -0.106880 -0.101983 0.148030 -0.028260 0.044605 0.017514 0.044582 -0.075884 -0.064648 0.001711 0.062937 12.644918 7.672724 -1.077757 -0.128505 19.644784 5.907758 10.617245 0.000002 82 O 6.935357 5.300384 4.639570 -0.577583 28.037200 0.45132189E+03 0.10401353E+05 7.170520 6.471333 0.673892 2.240608 0.998780 28.030646 72.511369 0.763783 0.347962 -1.146129 -0.005940 -0.019673 0.013169 0.024408 -0.000086 0.017151 -0.001126 0.261531 0.173542 -0.159695 0.051956 0.107739 7.445685 6.845617 1.279296 -2.283962 6.550655 -1.483325 8.940783 0.000013 83 O 8.685691 7.152727 7.945280 -0.574557 33.705428 0.50012791E+03 0.11799859E+05 8.300238 6.894305 0.535287 2.232777 0.995472 27.256105 70.828630 0.728416 0.356395 -1.141800 0.079535 -0.039158 -0.004728 0.088778 0.010826 -0.013198 0.007223 -0.137411 0.135977 -0.093574 0.040645 0.052929 9.735021 8.640012 2.992288 -2.471950 10.857084 -4.854404 9.707966 0.000002 84 O 7.947817 8.533370 6.472503 -0.800492 62.834223 0.91547954E+03 0.25265763E+05 12.806038 9.549176 -0.196916 1.912837 0.997356 33.520902 95.961077 0.594166 0.373520 -1.122143 0.065047 -0.015040 0.028768 0.072697 -0.035152 0.036384 0.061069 -0.012768 -0.049329 -0.091185 0.028377 0.062808 16.421071 24.613481 -6.240568 5.412446 14.133559 -4.470555 10.516174 0.000001 85 O 6.443485 5.458797 9.307438 -0.639415 36.635982 0.56574023E+03 0.13807356E+05 8.813716 7.398576 0.396992 2.154296 0.996251 29.063371 77.576676 0.691675 0.362836 -1.133265 0.032717 -0.104093 0.038109 0.115577 0.004965 -0.002318 0.077084 0.064671 0.042409 -0.094477 0.025488 0.068989 10.081084 5.585747 0.286493 1.020674 7.829557 1.988600 16.827947 0.000002 86 O 6.795452 7.313829 10.340312 -0.691862 31.990267 0.51664214E+03 0.12322314E+05 7.892187 6.951212 0.576553 2.195134 0.998455 29.429366 77.576872 0.732219 0.350722 -1.143280 0.061849 -0.031537 0.117257 0.136269 0.014630 -0.026426 0.015267 0.006594 -0.222085 -0.082664 0.029437 0.053227 8.558082 5.259514 0.875420 -0.554504 11.728188 -2.509378 8.686545 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000264 The total net atomic charge of the unit cell is -0.000000 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= 103556 The rms potential error without charges in kcal/mol is= 7.94594 The rms potential error with partial charges in kcal/mol is= 1.01505 The RRMSE value at monopole order= 0.12774 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01700 The RRMSE value at monopole order with cloud penetration is= 0.12799 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48735 The RRMSE value at dipole order= 0.06133 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50239 The RRMSE value at dipole order with cloud penetration= 0.06323 ****************************************************** 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.