112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.703400 0.000000 0.000000 }, { -4.554157 11.081589 0.000000 }, { -3.574682 -5.540730 10.656592 }] Ag 1.989713 6.392329 4.231733 0.253871 Ag -0.543987 7.187527 1.338042 0.256028 Ag -0.692218 4.689311 4.231733 0.254481 Ag 1.841515 3.894078 1.338042 0.255852 Ag 1.584848 -0.851470 6.424859 0.253871 Ag 4.118548 -1.646668 9.318550 0.256028 Ag 4.266779 0.851548 6.424859 0.254481 Ag 1.733046 1.646781 9.318550 0.255852 H -1.544672 2.141022 9.810459 0.091180 H 4.778438 5.766876 2.796290 0.114117 H 5.641885 6.314299 1.609145 0.103046 H 6.240500 7.343791 3.555039 0.149771 H 4.771007 7.852437 3.757514 0.136405 H 5.633543 8.402076 2.570370 0.141513 H 3.575338 1.648960 3.258786 0.091871 H 3.432092 3.629266 7.455352 0.108331 H 2.729427 4.934674 6.943835 0.104545 H 4.784533 5.464379 7.787837 0.149660 H 5.472827 4.455948 6.805300 0.146164 H 4.783819 5.748058 6.246894 0.141348 H -4.307139 -2.140904 9.810459 0.091410 H -3.480926 5.314747 2.796290 0.115030 H 7.359040 4.767309 1.609145 0.103631 H 6.760403 3.737841 3.555039 0.149901 H 8.229894 3.229198 3.757514 0.136286 H 7.367370 2.679544 2.570370 0.142102 H 2.276325 -1.648921 3.258786 0.092383 H 2.419524 -3.629175 7.455352 0.109651 H -1.431962 6.146999 6.943835 0.104263 H -3.487079 5.617305 7.787837 0.148171 H -4.175361 6.625723 6.805300 0.145197 H -3.486347 5.333607 6.246894 0.141193 H 5.119233 3.399837 0.846133 0.091179 H -1.203877 -0.226017 7.860302 0.114117 H -2.067324 -0.773440 9.047447 0.103046 H -2.665939 -1.802932 7.101553 0.149772 H -1.196446 -2.311578 6.899078 0.136406 H -2.058982 -2.861217 8.086222 0.141512 H -0.000777 3.891899 7.397806 0.091868 H 0.142469 1.911593 3.201240 0.108331 H 0.845134 0.606185 3.712757 0.104543 H -1.209972 0.076480 2.868755 0.149659 H -1.898266 1.084911 3.851292 0.146165 H -1.209258 -0.207199 4.409698 0.141348 H 7.881700 7.681763 0.846133 0.091409 H 7.055487 0.226112 7.860302 0.115030 H -3.784479 0.773550 9.047447 0.103631 H -3.185842 1.803018 7.101553 0.149901 H -4.655333 2.311661 6.899078 0.136287 H -3.792809 2.861315 8.086222 0.142101 H 1.298236 7.189780 7.397806 0.092381 H 1.155037 9.170034 3.201240 0.109651 H 5.006523 -0.606140 3.712757 0.104261 H 7.061640 -0.076446 2.868755 0.148171 H 7.749922 -1.084864 3.851292 0.145198 H 7.060908 0.207252 4.409698 0.141193 C 3.697935 6.883892 1.490431 0.325966 C 2.373956 7.425773 -0.021313 0.110640 C 4.947745 6.548125 2.246410 -0.219379 C 5.441412 7.630801 3.105331 -0.431960 C 3.308027 3.709041 5.424205 0.327504 C 3.408630 2.399187 3.783090 0.102816 C 3.467482 4.326293 6.781855 -0.224183 C 4.738738 5.063220 6.916128 -0.429992 C -2.400409 4.197715 1.490431 0.327165 C -1.076413 3.655816 -0.021313 0.109115 C 8.053172 4.533492 2.246410 -0.221845 C 7.559496 3.450826 3.105331 -0.432336 C -2.010545 7.372614 5.424205 0.329102 C -2.111130 8.682448 3.783090 0.101796 C -2.170016 6.755378 6.781855 -0.226737 C -3.441273 6.018453 6.916128 -0.426394 C -0.123374 -1.343033 9.166161 0.325966 C 4.775287 3.655816 0.021313 0.110640 C -1.373184 -1.007266 8.410182 -0.219378 C -1.866851 -2.089942 7.551261 -0.431960 C 0.266534 1.831818 5.232387 0.327503 C 0.165931 3.141672 6.873502 0.102817 C 0.107079 1.214566 3.874737 -0.224182 C -1.164177 0.477639 3.740464 -0.429993 C 5.974970 1.343144 9.166161 0.327165 C 8.225656 7.425773 0.021313 0.109116 C -4.478611 1.007367 8.410182 -0.221845 C -3.984935 2.090033 7.551261 -0.432336 C 5.585106 -1.831755 5.232387 0.329101 C 5.685691 -3.141589 6.873502 0.101796 C 5.744577 -1.214519 3.874737 -0.226737 C 7.015834 -0.477594 3.740464 -0.426394 N 2.491068 6.821838 2.028163 -0.256933 N 1.617256 7.185309 1.026443 -0.185337 N 3.681069 7.269524 0.206525 -0.348026 N 2.777382 4.339577 4.386253 -0.245640 N 2.846658 3.481855 3.323365 -0.171002 N 3.723816 2.472333 5.097048 -0.342825 N -1.193548 4.259775 2.028163 -0.257346 N -0.319725 3.896293 1.026443 -0.184246 N 9.319871 3.812068 0.206525 -0.347663 N -1.479889 6.742065 4.386253 -0.246494 N -1.549152 7.599774 3.323365 -0.170824 N 2.127826 -2.472272 5.097048 -0.342339 N 1.083493 -1.280979 8.628429 -0.256933 N 1.957305 -1.644450 9.630149 -0.185337 N -0.106508 -1.728665 10.450067 -0.348026 N 0.797179 1.201282 6.270339 -0.245640 N 0.727903 2.059004 7.333227 -0.171002 N -0.149255 3.068526 5.559544 -0.342825 N 4.768109 1.281084 8.628429 -0.257346 N 3.894286 1.644566 9.630149 -0.184247 N -5.745310 1.728791 10.450067 -0.347663 N 5.054450 -1.201206 6.270339 -0.246493 N 5.123713 -2.058915 7.333227 -0.170824 N 1.446735 8.013131 5.559544 -0.342339 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 Ag 1.989713 6.392329 4.231733 0.253871 221.877806 0.60180835E+04 0.24701916E+06 28.796954 25.368765 1.261369 2.034675 0.998169 89.893254 246.584409 0.372102 0.401025 -1.186854 0.001156 0.026259 -0.066188 0.071216 -0.028409 0.029649 0.030430 0.085869 -0.190517 -0.086907 0.000842 0.086064 32.366832 24.904769 -8.759393 -5.715813 43.015158 6.962434 29.180569 0.000053 2 Ag -0.543987 7.187527 1.338042 0.256028 205.811648 0.55225046E+04 0.22249130E+06 27.751836 24.510956 1.248988 2.030810 0.998645 89.736777 246.147530 0.372661 0.407958 -1.178424 -0.034936 -0.073644 0.017236 0.083313 0.003516 0.029076 0.002448 -0.114957 -0.162738 -0.073735 -0.011059 0.084793 30.891969 40.433068 0.954580 4.860096 18.315333 3.211113 33.927506 0.000028 3 Ag -0.692218 4.689311 4.231733 0.254481 221.622748 0.60083005E+04 0.24650782E+06 28.769558 25.342800 1.265965 2.036143 0.998188 89.851384 246.383658 0.372425 0.400856 -1.187025 -0.000996 -0.026335 -0.066456 0.071490 -0.028426 -0.029052 -0.030206 0.086309 -0.188168 -0.086035 0.000288 0.085747 32.338061 24.882243 -8.755238 5.711530 42.981465 -6.957458 29.150474 0.000053 4 Ag 1.841515 3.894078 1.338042 0.255852 205.934769 0.55267449E+04 0.22270858E+06 27.764832 24.522197 1.247744 2.030368 0.998645 89.754481 246.235223 0.372527 0.408019 -1.178360 0.035563 0.073438 0.017369 0.083424 0.004145 -0.029303 -0.001991 -0.116254 -0.161908 -0.074006 -0.011323 0.085329 30.906848 40.446552 0.956309 -4.861557 18.324421 -3.214759 33.949570 0.000028 5 Ag 1.584848 -0.851470 6.424859 0.253871 221.877752 0.60180814E+04 0.24701905E+06 28.796949 25.368760 1.261369 2.034676 0.998169 89.893243 246.584361 0.372102 0.401025 -1.186855 -0.001157 -0.026259 0.066188 0.071216 -0.028409 0.029649 0.030430 0.085870 -0.190517 -0.086907 0.000842 0.086064 32.366827 24.904764 -8.759392 -5.715812 43.015152 6.962433 29.180564 0.000054 6 Ag 4.118548 -1.646668 9.318550 0.256028 205.811640 0.55225044E+04 0.22249129E+06 27.751835 24.510956 1.248988 2.030810 0.998645 89.736774 246.147522 0.372661 0.407958 -1.178424 0.034936 0.073644 -0.017236 0.083313 0.003516 0.029076 0.002448 -0.114957 -0.162738 -0.073735 -0.011059 0.084793 30.891968 40.433068 0.954580 4.860097 18.315333 3.211113 33.927505 0.000028 7 Ag 4.266779 0.851548 6.424859 0.254481 221.622761 0.60083006E+04 0.24650782E+06 28.769559 25.342800 1.265965 2.036143 0.998188 89.851383 246.383659 0.372424 0.400856 -1.187025 0.000996 0.026334 0.066456 0.071490 -0.028426 -0.029051 -0.030206 0.086309 -0.188167 -0.086035 0.000288 0.085747 32.338064 24.882244 -8.755240 5.711530 42.981472 -6.957459 29.150477 0.000053 8 Ag 1.733046 1.646781 9.318550 0.255852 205.934741 0.55267438E+04 0.22270853E+06 27.764829 24.522195 1.247743 2.030368 0.998645 89.754474 246.235196 0.372527 0.408019 -1.178360 -0.035562 -0.073438 -0.017369 0.083424 0.004145 -0.029303 -0.001991 -0.116254 -0.161908 -0.074006 -0.011323 0.085329 30.906845 40.446550 0.956309 -4.861559 18.324419 -3.214759 33.949566 0.000028 9 H -1.544672 2.141022 9.810459 0.091180 1.191928 0.83652471E+01 0.83276825E+02 1.876532 1.706815 -0.970515 2.414610 0.997243 3.627013 10.318411 0.471124 1.305947 -0.703382 -0.016772 0.011450 -0.044186 0.048629 -0.001621 0.005496 -0.007940 0.024159 0.028118 -0.018989 0.003392 0.015597 1.949852 1.738867 -0.111810 0.470946 1.524388 -0.298294 2.586301 -0.000009 10 H 4.778438 5.766876 2.796290 0.114117 0.954774 0.73128641E+01 0.70983169E+02 1.670447 1.632045 -0.956744 2.418310 0.995827 3.685833 10.639868 0.461988 1.365866 -0.689764 -0.003394 -0.017300 0.023254 0.029182 0.002366 0.004713 -0.005675 -0.009987 -0.005048 -0.009721 0.000836 0.008885 1.681217 1.487269 0.113389 -0.084126 1.899612 -0.347729 1.656770 -0.000011 11 H 5.641885 6.314299 1.609145 0.103046 1.002460 0.75222472E+01 0.73973045E+02 1.756397 1.675632 -1.212749 2.284785 0.992889 3.977603 11.784766 0.444979 1.399720 -0.681474 0.022116 0.002579 -0.011989 0.025289 0.000804 -0.000873 0.003793 0.006172 -0.001139 -0.005783 0.002309 0.003474 1.804022 2.081396 -0.221757 -0.410597 1.501023 0.171801 1.829649 -0.000005 12 H 6.240500 7.343791 3.555039 0.149771 0.857819 0.60024356E+01 0.54671768E+02 1.482723 1.422696 -0.669878 2.570971 0.999995 3.121258 8.330811 0.531793 1.264527 -0.713284 0.012576 -0.013247 0.003428 0.018585 -0.004391 0.005143 0.000186 -0.000649 -0.011962 -0.007673 0.000144 0.007529 1.506120 1.833985 -0.175657 0.334122 1.283156 -0.045113 1.401219 -0.000006 13 H 4.771007 7.852437 3.757514 0.136405 0.996331 0.74759491E+01 0.72788639E+02 1.702161 1.636415 -1.060831 2.370899 0.997753 3.621886 10.387720 0.468336 1.343234 -0.694352 -0.014750 -0.003699 0.004194 0.015774 0.000073 -0.000936 0.003565 0.002415 -0.000829 -0.004341 0.001186 0.003155 1.723561 1.827209 -0.173722 -0.423406 1.504385 0.235977 1.839089 -0.000002 14 H 5.633543 8.402076 2.570370 0.141513 0.997214 0.76351531E+01 0.73952155E+02 1.648543 1.613862 -0.800042 2.502169 0.999607 3.342026 9.238343 0.494341 1.279224 -0.710286 -0.001483 0.004711 -0.016430 0.017156 0.001197 0.001090 -0.001131 -0.002436 0.010936 -0.003811 -0.000205 0.004016 1.643769 1.420108 0.180615 -0.099514 1.968563 -0.232147 1.542635 -0.000003 15 H 3.575338 1.648960 3.258786 0.091871 1.245103 0.90132788E+01 0.90703778E+02 1.883218 1.737641 -0.908912 2.440965 0.998609 3.513061 9.794438 0.484501 1.256229 -0.715829 0.008616 -0.038242 -0.029341 0.048965 -0.010633 0.003544 0.011204 -0.019800 0.028843 -0.021425 0.002099 0.019327 1.923643 1.586704 -0.229334 -0.132967 2.398620 0.448381 1.785606 -0.000001 16 H 3.432092 3.629266 7.455352 0.108331 1.174123 0.91321590E+01 0.94063424E+02 1.935955 1.834513 -1.413919 2.192976 0.991497 4.094065 12.327094 0.430288 1.381973 -0.685124 0.011075 -0.016020 0.022863 0.030033 0.003158 0.005671 0.000251 -0.005230 0.012822 -0.008350 0.000944 0.007406 1.988270 1.622813 0.057553 0.018303 2.233712 -0.622097 2.108284 0.000005 17 H 2.729427 4.934674 6.943835 0.104545 1.150569 0.90325620E+01 0.91785670E+02 1.844698 1.776593 -0.976523 2.395928 0.996574 3.772242 10.890180 0.459988 1.310376 -0.701840 -0.011264 0.022124 0.008646 0.026289 -0.003895 -0.002784 0.009297 0.003810 -0.005313 -0.010738 -0.000002 0.010740 1.867283 2.110820 -0.438655 -0.069264 2.001471 0.088010 1.489557 -0.000001 18 H 4.784533 5.464379 7.787837 0.149660 0.955838 0.69084012E+01 0.64203371E+02 1.508510 1.461435 -0.708286 2.548715 0.999979 3.008047 7.721901 0.568477 1.159346 -0.739962 -0.008518 -0.000656 0.014344 0.016696 0.001632 -0.003903 -0.000421 0.005986 0.008884 -0.004944 -0.001437 0.006381 1.517254 1.271237 0.075901 0.079941 1.479989 0.335435 1.800536 0.000003 19 H 5.472827 4.455948 6.805300 0.146164 0.891724 0.65533169E+01 0.61619613E+02 1.575887 1.529898 -0.832148 2.493345 0.999115 3.374900 9.452327 0.486355 1.339352 -0.696197 0.003676 -0.016751 -0.001495 0.017214 -0.000684 -0.000388 -0.001040 -0.000472 -0.007670 -0.002882 0.000786 0.002096 1.584169 1.864610 -0.369475 -0.015042 1.642965 0.006964 1.244932 -0.000001 20 H 4.783819 5.748058 6.246894 0.141348 0.920092 0.68170957E+01 0.64624601E+02 1.596282 1.550082 -0.836654 2.483549 0.999398 3.411963 9.541632 0.488839 1.321726 -0.699704 -0.007530 0.006653 -0.013740 0.017022 0.001503 -0.001376 -0.004475 -0.001356 0.006897 -0.003866 -0.002237 0.006103 1.605251 1.350599 0.090790 -0.016039 1.828323 -0.385594 1.636831 -0.000005 21 H -4.307139 -2.140904 9.810459 0.091410 1.191149 0.83580358E+01 0.83162093E+02 1.873060 1.704059 -0.960161 2.418221 0.997380 3.624743 10.299173 0.472486 1.302855 -0.704010 0.016827 -0.011418 -0.044344 0.048785 -0.001787 -0.005469 0.007973 0.023936 0.027972 -0.018886 0.003311 0.015575 1.946056 1.735825 -0.111417 -0.469426 1.522011 0.297272 2.580333 -0.000009 22 H -3.480926 5.314747 2.796290 0.115030 0.952779 0.72956363E+01 0.70791567E+02 1.669905 1.631551 -0.963808 2.415990 0.995741 3.684176 10.641779 0.461337 1.368263 -0.689292 0.003484 0.017487 0.022925 0.029043 0.002249 -0.004783 0.005631 -0.009698 -0.004748 -0.009647 0.000918 0.008729 1.680664 1.486910 0.113278 0.084087 1.898825 0.347483 1.656257 -0.000011 23 H 7.359040 4.767309 1.609145 0.103631 1.000236 0.75039867E+01 0.73773754E+02 1.756400 1.675658 -1.222934 2.280985 0.992778 3.977611 11.796323 0.444004 1.403168 -0.680823 -0.022084 -0.002461 -0.011743 0.025132 0.000746 0.000798 -0.003822 0.005953 -0.000881 -0.005718 0.002413 0.003305 1.804019 2.081389 -0.221711 0.410495 1.501056 -0.171714 1.829612 -0.000005 24 H 6.760403 3.737841 3.555039 0.149901 0.856982 0.59948469E+01 0.54580489E+02 1.481175 1.421373 -0.668565 2.571586 0.999993 3.118687 8.319823 0.532326 1.263773 -0.713454 -0.012517 0.013380 0.003558 0.018664 -0.004380 -0.005057 -0.000251 -0.000722 -0.012026 -0.007640 0.000182 0.007458 1.504486 1.831561 -0.175101 -0.333378 1.281996 0.044898 1.399900 -0.000006 25 H 8.229894 3.229198 3.757514 0.136286 0.994634 0.74577143E+01 0.72539784E+02 1.697750 1.632499 -1.048578 2.376138 0.997877 3.613619 10.346336 0.469899 1.340082 -0.695018 0.014878 0.003569 0.004266 0.015884 0.000194 0.001007 -0.003425 0.002394 -0.000805 -0.004234 0.001209 0.003025 1.718977 1.822081 -0.173031 0.421381 1.500972 -0.234943 1.833878 -0.000003 26 H 7.367370 2.679544 2.570370 0.142102 0.995114 0.76126409E+01 0.73659245E+02 1.644140 1.609803 -0.791884 2.505410 0.999660 3.336395 9.209739 0.495876 1.276560 -0.710853 0.001927 -0.004710 -0.016113 0.016897 0.001290 -0.000891 0.001255 -0.002186 0.010965 -0.003764 -0.000267 0.004031 1.639337 1.416708 0.179616 0.099026 1.962724 0.230922 1.538578 -0.000003 27 H 2.276325 -1.648921 3.258786 0.092383 1.241819 0.89840772E+01 0.90328214E+02 1.879209 1.734279 -0.904647 2.442941 0.998628 3.507885 9.772625 0.485244 1.255439 -0.716008 -0.008642 0.038386 -0.029094 0.048936 -0.010592 -0.003458 -0.011079 -0.019750 0.029320 -0.021378 0.002128 0.019250 1.919449 1.583762 -0.228514 0.132482 2.392775 -0.446754 1.781811 -0.000001 28 H 2.419524 -3.629175 7.455352 0.109651 1.168022 0.90755569E+01 0.93352185E+02 1.931108 1.830350 -1.415943 2.193314 0.991477 4.082709 12.291762 0.430159 1.384287 -0.684713 -0.011045 0.015850 0.022510 0.029664 0.003126 -0.005596 -0.000287 -0.005179 0.012991 -0.008274 0.000881 0.007393 1.983079 1.619360 0.057436 -0.018139 2.227356 0.619384 2.102521 0.000005 29 H -1.431962 6.146999 6.943835 0.104263 1.149029 0.90146727E+01 0.91524391E+02 1.840153 1.772509 -0.961402 2.402030 0.996685 3.767162 10.857573 0.461595 1.306948 -0.702561 0.011768 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-0.843564 2.480940 0.999367 3.412034 9.548949 0.487951 1.324106 -0.699232 0.007696 -0.006697 -0.013666 0.017054 0.001330 0.001520 0.004339 -0.001080 0.007357 -0.003761 -0.002255 0.006016 1.606208 1.351109 0.090709 0.015965 1.829561 0.386261 1.637955 -0.000005 33 H 5.119233 3.399837 0.846133 0.091179 1.191931 0.83652671E+01 0.83277073E+02 1.876535 1.706817 -0.970516 2.414610 0.997243 3.627017 10.318425 0.471124 1.305947 -0.703382 0.016772 -0.011450 0.044186 0.048629 -0.001621 0.005496 -0.007940 0.024159 0.028118 -0.018989 0.003392 0.015597 1.949855 1.738870 -0.111810 0.470947 1.524390 -0.298294 2.586305 -0.000009 34 H -1.203877 -0.226017 7.860302 0.114117 0.954773 0.73128638E+01 0.70983168E+02 1.670447 1.632045 -0.956744 2.418310 0.995827 3.685833 10.639870 0.461987 1.365866 -0.689764 0.003394 0.017300 -0.023254 0.029182 0.002366 0.004713 -0.005675 -0.009988 -0.005048 -0.009721 0.000836 0.008885 1.681218 1.487270 0.113389 -0.084126 1.899612 -0.347729 1.656771 -0.000011 35 H -2.067324 -0.773440 9.047447 0.103046 1.002460 0.75222530E+01 0.73973113E+02 1.756397 1.675633 -1.212749 2.284785 0.992889 3.977604 11.784768 0.444979 1.399719 -0.681474 -0.022116 -0.002579 0.011989 0.025289 0.000804 -0.000873 0.003793 0.006172 -0.001139 -0.005783 0.002309 0.003474 1.804023 2.081396 -0.221757 -0.410597 1.501024 0.171801 1.829649 -0.000005 36 H -2.665939 -1.802932 7.101553 0.149772 0.857820 0.60024366E+01 0.54671778E+02 1.482722 1.422696 -0.669878 2.570971 0.999995 3.121258 8.330810 0.531793 1.264526 -0.713284 -0.012576 0.013247 -0.003428 0.018585 -0.004391 0.005143 0.000186 -0.000649 -0.011962 -0.007673 0.000144 0.007529 1.506120 1.833984 -0.175657 0.334122 1.283156 -0.045113 1.401219 -0.000006 37 H -1.196446 -2.311578 6.899078 0.136406 0.996330 0.74759344E+01 0.72788459E+02 1.702159 1.636413 -1.060829 2.370900 0.997753 3.621882 10.387705 0.468336 1.343233 -0.694352 0.014750 0.003699 -0.004194 0.015774 0.000073 -0.000936 0.003565 0.002415 -0.000829 -0.004341 0.001186 0.003155 1.723559 1.827207 -0.173722 -0.423405 1.504384 0.235976 1.839087 -0.000002 38 H -2.058982 -2.861217 8.086222 0.141512 0.997215 0.76351614E+01 0.73952260E+02 1.648544 1.613864 -0.800044 2.502169 0.999607 3.342028 9.238352 0.494340 1.279224 -0.710285 0.001483 -0.004711 0.016430 0.017156 0.001197 0.001090 -0.001131 -0.002436 0.010936 -0.003811 -0.000205 0.004016 1.643770 1.420109 0.180616 -0.099515 1.968565 -0.232147 1.542636 -0.000003 39 H -0.000777 3.891899 7.397806 0.091868 1.245107 0.90133174E+01 0.90704269E+02 1.883223 1.737646 -0.908916 2.440963 0.998609 3.513068 9.794465 0.484500 1.256230 -0.715829 -0.008616 0.038242 0.029341 0.048965 -0.010633 0.003544 0.011204 -0.019800 0.028843 -0.021425 0.002099 0.019327 1.923649 1.586708 -0.229335 -0.132967 2.398629 0.448383 1.785611 -0.000001 40 H 0.142469 1.911593 3.201240 0.108331 1.174123 0.91321609E+01 0.94063445E+02 1.935955 1.834513 -1.413918 2.192976 0.991497 4.094065 12.327092 0.430288 1.381973 -0.685124 -0.011075 0.016020 -0.022863 0.030033 0.003158 0.005671 0.000251 -0.005230 0.012822 -0.008350 0.000944 0.007406 1.988269 1.622813 0.057553 0.018303 2.233712 -0.622097 2.108284 0.000005 41 H 0.845134 0.606185 3.712757 0.104543 1.150571 0.90325835E+01 0.91785949E+02 1.844701 1.776596 -0.976526 2.395927 0.996574 3.772246 10.890197 0.459987 1.310378 -0.701840 0.011264 -0.022124 -0.008646 0.026289 -0.003895 -0.002784 0.009297 0.003810 -0.005313 -0.010738 -0.000002 0.010740 1.867286 2.110824 -0.438657 -0.069264 2.001474 0.088011 1.489559 -0.000001 42 H -1.209972 0.076480 2.868755 0.149659 0.955838 0.69083992E+01 0.64203352E+02 1.508510 1.461436 -0.708286 2.548715 0.999979 3.008046 7.721900 0.568476 1.159347 -0.739961 0.008518 0.000656 -0.014344 0.016696 0.001632 -0.003903 -0.000421 0.005986 0.008884 -0.004944 -0.001437 0.006381 1.517255 1.271238 0.075901 0.079941 1.479990 0.335435 1.800537 0.000003 43 H -1.898266 1.084911 3.851292 0.146165 0.891723 0.65533143E+01 0.61619581E+02 1.575886 1.529897 -0.832147 2.493346 0.999115 3.374899 9.452323 0.486355 1.339352 -0.696197 -0.003676 0.016751 0.001495 0.017214 -0.000684 -0.000388 -0.001040 -0.000472 -0.007671 -0.002882 0.000786 0.002096 1.584169 1.864610 -0.369475 -0.015042 1.642964 0.006964 1.244932 -0.000001 44 H -1.209258 -0.207199 4.409698 0.141348 0.920092 0.68170957E+01 0.64624600E+02 1.596282 1.550082 -0.836655 2.483549 0.999398 3.411963 9.541632 0.488839 1.321726 -0.699704 0.007530 -0.006653 0.013740 0.017022 0.001503 -0.001376 -0.004475 -0.001356 0.006897 -0.003866 -0.002237 0.006103 1.605251 1.350599 0.090790 -0.016039 1.828323 -0.385594 1.636831 -0.000005 45 H 7.881700 7.681763 0.846133 0.091409 1.191151 0.83580562E+01 0.83162350E+02 1.873063 1.704061 -0.960162 2.418220 0.997380 3.624747 10.299189 0.472485 1.302856 -0.704010 -0.016827 0.011418 0.044344 0.048785 -0.001787 -0.005469 0.007973 0.023936 0.027972 -0.018886 0.003311 0.015575 1.946060 1.735828 -0.111418 -0.469427 1.522013 0.297273 2.580338 -0.000009 46 H 7.055487 0.226112 7.860302 0.115030 0.952779 0.72956388E+01 0.70791598E+02 1.669905 1.631552 -0.963809 2.415989 0.995741 3.684177 10.641783 0.461337 1.368263 -0.689292 -0.003484 -0.017487 -0.022925 0.029043 0.002249 -0.004783 0.005631 -0.009698 -0.004748 -0.009647 0.000918 0.008729 1.680664 1.486910 0.113278 0.084087 1.898826 0.347483 1.656257 -0.000011 47 H -3.784479 0.773550 9.047447 0.103631 1.000236 0.75039857E+01 0.73773743E+02 1.756400 1.675658 -1.222934 2.280985 0.992778 3.977611 11.796324 0.444003 1.403169 -0.680823 0.022084 0.002461 0.011743 0.025132 0.000746 0.000798 -0.003822 0.005953 -0.000881 -0.005718 0.002413 0.003305 1.804019 2.081389 -0.221711 0.410495 1.501056 -0.171714 1.829612 -0.000005 48 H -3.185842 1.803018 7.101553 0.149901 0.856982 0.59948470E+01 0.54580494E+02 1.481175 1.421373 -0.668565 2.571586 0.999993 3.118687 8.319825 0.532326 1.263774 -0.713454 0.012517 -0.013380 -0.003558 0.018664 -0.004380 -0.005057 -0.000251 -0.000722 -0.012026 -0.007640 0.000182 0.007458 1.504486 1.831561 -0.175101 -0.333378 1.281997 0.044898 1.399901 -0.000006 49 H -4.655333 2.311661 6.899078 0.136287 0.994633 0.74577053E+01 0.72539672E+02 1.697748 1.632498 -1.048577 2.376139 0.997877 3.613616 10.346324 0.469899 1.340082 -0.695019 -0.014878 -0.003569 -0.004266 0.015884 0.000194 0.001007 -0.003425 0.002394 -0.000805 -0.004234 0.001209 0.003025 1.718976 1.822079 -0.173030 0.421381 1.500971 -0.234942 1.833877 -0.000003 50 H -3.792809 2.861315 8.086222 0.142101 0.995115 0.76126461E+01 0.73659315E+02 1.644141 1.609804 -0.791886 2.505409 0.999660 3.336396 9.209746 0.495875 1.276562 -0.710853 -0.001927 0.004710 0.016113 0.016897 0.001290 -0.000891 0.001255 -0.002186 0.010965 -0.003764 -0.000267 0.004031 1.639338 1.416709 0.179616 0.099026 1.962726 0.230922 1.538579 -0.000003 51 H 1.298236 7.189780 7.397806 0.092381 1.241823 0.89841188E+01 0.90328739E+02 1.879214 1.734283 -0.904651 2.442939 0.998628 3.507893 9.772654 0.485244 1.255439 -0.716008 0.008642 -0.038387 0.029094 0.048936 -0.010592 -0.003458 -0.011079 -0.019750 0.029320 -0.021378 0.002128 0.019250 1.919455 1.583766 -0.228515 0.132482 2.392783 -0.446756 1.781816 -0.000001 52 H 1.155037 9.170034 3.201240 0.109651 1.168022 0.90755589E+01 0.93352206E+02 1.931108 1.830350 -1.415942 2.193314 0.991477 4.082709 12.291760 0.430159 1.384286 -0.684714 0.011045 -0.015850 -0.022510 0.029664 0.003126 -0.005596 -0.000287 -0.005179 0.012991 -0.008274 0.000881 0.007393 1.983079 1.619360 0.057436 -0.018139 2.227356 0.619384 2.102521 0.000005 53 H 5.006523 -0.606140 3.712757 0.104261 1.149032 0.90146979E+01 0.91524719E+02 1.840157 1.772513 -0.961405 2.402028 0.996685 3.767167 10.857595 0.461594 1.306949 -0.702561 -0.011768 0.022305 -0.008535 0.026624 -0.003892 0.002751 -0.009259 0.003810 -0.005050 -0.010681 -0.000011 0.010692 1.862585 2.105313 -0.436775 0.069050 1.996077 -0.087689 1.486363 -0.000001 54 H 7.061640 -0.076446 2.868755 0.148171 0.959842 0.69425882E+01 0.64583885E+02 1.510760 1.463412 -0.708777 2.547008 0.999981 3.015338 7.737776 0.569194 1.156760 -0.740568 -0.008659 -0.000600 -0.014760 0.017123 0.001695 0.003784 0.000329 0.006237 0.009346 -0.005167 -0.001196 0.006362 1.519570 1.272764 0.076009 -0.080079 1.482106 -0.336479 1.803840 0.000004 55 H 7.749922 -1.084864 3.851292 0.145198 0.894981 0.65816917E+01 0.61942356E+02 1.578383 1.532086 -0.829992 2.493596 0.999146 3.380683 9.467339 0.486627 1.337396 -0.696574 0.003788 -0.017076 0.001430 0.017550 -0.000659 0.000366 0.000949 -0.000267 -0.007613 -0.002819 0.000815 0.002004 1.586761 1.867995 -0.370765 0.015120 1.645819 -0.007032 1.246468 -0.000001 56 H 7.060908 0.207252 4.409698 0.141193 0.919402 0.68114983E+01 0.64572824E+02 1.597199 1.550840 -0.843564 2.480940 0.999367 3.412034 9.548949 0.487951 1.324106 -0.699232 -0.007696 0.006697 0.013666 0.017054 0.001330 0.001520 0.004339 -0.001080 0.007357 -0.003761 -0.002255 0.006016 1.606208 1.351109 0.090709 0.015965 1.829560 0.386261 1.637955 -0.000005 57 C 3.697935 6.883892 1.490431 0.325966 27.027085 0.33082292E+03 0.73580895E+04 8.382841 6.438920 -0.223299 1.964404 0.999369 25.008188 72.925224 0.585969 0.469961 -1.019324 0.006172 0.013346 -0.010276 0.017938 0.001302 0.033835 0.021644 -0.036269 -0.038037 -0.049080 0.008485 0.040596 9.626454 13.870186 -0.903284 2.567676 4.627460 -1.107253 10.381717 0.000007 58 C 2.373956 7.425773 -0.021313 0.110640 25.124124 0.32119949E+03 0.70765434E+04 7.641443 6.092611 0.150446 2.050640 0.999660 26.889829 77.503894 0.641500 0.433374 -1.042389 0.044856 -0.014776 0.022957 0.052511 -0.002699 0.023439 0.014269 -0.060856 0.039267 -0.047107 0.011293 0.035814 8.404176 9.608762 -0.595361 0.720166 4.515952 -1.541709 11.087814 0.000004 59 C 4.947745 6.548125 2.246410 -0.219379 28.627207 0.43720361E+03 0.10392917E+05 8.343472 7.057183 -0.329114 1.885254 0.997537 30.262471 90.283601 0.603173 0.427179 -1.047280 0.014475 0.098695 0.058980 0.115883 0.010643 0.013098 0.000976 0.007869 0.013402 -0.016399 -0.002503 0.018902 9.125469 10.972162 0.286224 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0.000022 101 N 1.083493 -1.280979 8.628429 -0.256933 36.129656 0.56989656E+03 0.14120203E+05 9.081561 7.700850 0.182222 2.062468 0.998429 29.254292 82.158903 0.633503 0.390223 -1.098182 0.036723 -0.042359 0.118117 0.130746 -0.015860 0.055043 -0.012517 0.040725 -0.030114 -0.050169 -0.020086 0.070256 9.963385 12.633587 -0.239009 -1.117440 5.618064 -1.043874 11.638504 0.000015 102 N 1.957305 -1.644450 9.630149 -0.185337 35.731044 0.53302861E+03 0.12982531E+05 8.984240 7.405709 0.166011 2.045570 0.999767 28.846920 80.218748 0.651753 0.385846 -1.101726 -0.134927 0.026137 -0.050228 0.146326 0.003546 0.024274 -0.028198 0.017774 0.154122 -0.047160 -0.018697 0.065857 10.011536 14.538890 -0.253623 -1.211005 5.294246 -0.790580 10.201471 0.000022 103 N -0.106508 -1.728665 10.450067 -0.348026 37.454108 0.57590760E+03 0.14312989E+05 9.316375 7.727279 0.120484 2.032837 0.998870 30.014350 84.545808 0.633865 0.388805 -1.098692 0.078350 0.022010 -0.024482 0.084986 -0.036889 0.031145 0.011406 0.044299 0.078680 -0.063656 0.011134 0.052522 10.360709 12.783889 -0.323449 -1.845824 5.349791 -1.170428 12.948448 0.000008 104 N 0.797179 1.201282 6.270339 -0.245640 36.283809 0.56638781E+03 0.14031200E+05 9.118909 7.670800 0.089820 2.028014 0.999015 29.409410 82.966093 0.634639 0.389582 -1.097100 -0.026571 0.106334 0.073042 0.131712 0.007194 0.015570 0.030726 -0.036222 0.128654 -0.042483 -0.018658 0.061141 10.069540 6.907170 -2.648060 1.958006 12.332001 -1.474888 10.969448 0.000013 105 N 0.727903 2.059004 7.333227 -0.171002 34.105178 0.51724899E+03 0.12512560E+05 8.796611 7.361567 0.239412 2.087456 0.999506 28.211320 78.360985 0.644447 0.392891 -1.095995 -0.015131 -0.023223 -0.148071 0.150643 -0.015277 -0.005366 0.049378 -0.076028 -0.047998 -0.043919 -0.031807 0.075726 9.716500 6.623606 -2.011771 2.102800 10.351621 -1.869848 12.174271 0.000010 106 N -0.149255 3.068526 5.559544 -0.342825 38.314797 0.60094251E+03 0.15089457E+05 9.420351 7.868905 0.078923 2.016541 0.999115 30.222030 85.468482 0.631304 0.386391 -1.100802 0.049800 -0.029393 0.048470 0.075454 0.007815 0.001766 0.020122 -0.057567 0.151602 -0.055101 -0.003039 0.058140 10.525332 6.885309 -2.798118 2.055392 13.345920 -2.200365 11.344767 0.000021 107 N 4.768109 1.281084 8.628429 -0.257346 36.132512 0.56994566E+03 0.14121964E+05 9.083316 7.702253 0.178495 2.061605 0.998414 29.252785 82.160836 0.633302 0.390331 -1.098087 -0.036517 0.042330 0.118065 0.130632 -0.016376 -0.055387 0.012425 0.041048 -0.029770 -0.050371 -0.020448 0.070819 9.965460 12.635782 -0.239343 1.118244 5.619038 1.044041 11.641559 0.000015 108 N 3.894286 1.644566 9.630149 -0.184247 35.697850 0.53241209E+03 0.12963877E+05 8.979095 7.401746 0.168260 2.046517 0.999774 28.829379 80.161023 0.651880 0.385879 -1.101692 0.134753 -0.026199 -0.049875 0.146056 0.004046 -0.024352 0.028320 0.018426 0.156989 -0.048086 -0.018570 0.066656 10.005570 14.529058 -0.253575 1.210464 5.291768 0.789630 10.195885 0.000022 109 N -5.745310 1.728791 10.450067 -0.347663 37.446984 0.57575582E+03 0.14308284E+05 9.315029 7.726164 0.124644 2.034159 0.998883 30.011126 84.534170 0.633922 0.388795 -1.098698 -0.078530 -0.021375 -0.024150 0.084895 -0.037853 -0.031637 -0.011844 0.044772 0.076638 -0.064651 0.011592 0.053058 10.359134 12.782428 -0.323564 1.845899 5.349205 1.170041 12.945770 0.000008 110 N 5.054450 -1.201206 6.270339 -0.246493 36.331878 0.56732095E+03 0.14060857E+05 9.128999 7.678642 0.085413 2.026304 0.999055 29.433845 83.068914 0.634091 0.389737 -1.096932 0.026462 -0.105998 0.073631 0.131747 0.006809 -0.015434 -0.031283 -0.036327 0.130251 -0.042690 -0.019152 0.061843 10.081404 6.915336 -2.653445 -1.960582 12.349705 1.477950 10.979171 0.000013 111 N 5.123713 -2.058915 7.333227 -0.170824 34.061126 0.51644900E+03 0.12487591E+05 8.787001 7.354366 0.237748 2.087207 0.999476 28.189786 78.267532 0.645001 0.392730 -1.096176 0.015093 0.023349 -0.147952 0.150542 -0.015711 0.005704 -0.049325 -0.075851 -0.046500 -0.043588 -0.032112 0.075701 9.705135 6.617067 -2.009265 -2.099607 10.340173 1.866647 12.158166 0.000010 112 N 1.446735 8.013131 5.559544 -0.342339 38.285797 0.60037507E+03 0.15071452E+05 9.415419 7.865127 0.082438 2.018000 0.999143 30.205514 85.407495 0.631471 0.386385 -1.100820 -0.049706 0.028768 0.048740 0.075325 0.007522 -0.000955 -0.020286 -0.057731 0.151987 -0.055187 -0.003115 0.058302 10.519557 6.882346 -2.796790 -2.053846 13.339515 2.199159 11.336808 0.000021 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000969 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= 14392 The rms potential error without charges in kcal/mol is= 1.62321 The rms potential error with partial charges in kcal/mol is= 0.66603 The RRMSE value at monopole order= 0.41032 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67159 The RRMSE value at monopole order with cloud penetration is= 0.41374 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25682 The RRMSE value at dipole order= 0.15822 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26178 The RRMSE value at dipole order with cloud penetration= 0.16127 ****************************************************** 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.