50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.786300 0.000000 0.000000 }, { 4.272098 9.368629 0.000000 }, { 2.622665 1.551168 10.596924 }] Yb 11.065852 2.640155 3.434887 1.342938 Yb 5.615211 8.279642 7.162037 1.343136 H 6.596905 4.232141 2.235951 0.121868 H 11.825882 6.091219 9.777782 0.127139 H 9.488741 9.328212 7.224983 0.116503 H 4.930529 1.866553 3.695147 0.111928 H 6.966403 8.647034 0.056164 0.124720 H 5.514038 1.927277 1.133871 0.112392 H 10.084158 6.687656 8.360973 0.121687 H 4.855181 4.828578 0.819142 0.126968 H 7.192322 1.591585 3.371941 0.116802 H 11.750534 9.053244 6.901777 0.111930 H 9.714660 2.272763 10.540760 0.124913 H 11.167025 8.992520 9.463053 0.112316 C 8.083916 4.325917 0.854112 -0.010839 C 6.771016 4.413043 1.340511 -0.104227 C 10.958368 6.148047 10.108406 -0.091744 C 9.202232 3.892044 1.768627 0.553600 C 4.839212 0.924677 5.484968 -0.028242 C 9.888272 9.651245 6.449288 -0.091308 C 5.442393 1.426232 4.335202 -0.103437 C 3.345943 1.031946 5.648160 0.622600 C 3.937826 0.723499 0.718471 0.006924 C 7.849136 8.937015 0.033910 -0.086777 C 5.264081 1.155429 0.680323 -0.104896 C 2.940924 1.470290 1.570464 0.545699 C 8.597147 6.593880 9.742812 -0.014422 C 9.910047 6.506754 9.256413 -0.104041 C 5.722695 4.771750 0.488518 -0.092156 C 7.478831 7.027753 8.828297 0.549799 C 11.841851 9.995120 5.111956 -0.028362 C 6.792791 1.268552 4.147636 -0.090681 C 11.238670 9.493565 6.261722 -0.103362 C 13.335120 9.887851 4.948764 0.622220 C 12.743237 10.196298 9.878453 0.007093 C 6.209262 0.431614 -0.033910 -0.086662 C 11.416982 9.764368 9.916601 -0.104633 C 13.740139 9.449507 9.026460 0.546013 O 10.354465 3.697931 1.312959 -0.503130 O 8.945884 3.718168 2.987273 -0.553838 O 2.718845 1.624930 4.732586 -0.602125 O 7.090100 9.883061 6.669704 -0.539260 O 3.210249 2.630985 1.973147 -0.497141 O 1.861477 0.893321 1.910625 -0.482269 O 6.326598 7.221866 9.283965 -0.483092 O 7.735179 7.201629 7.609651 -0.541293 O 13.962218 9.294867 5.864338 -0.603858 O 9.590963 1.036736 3.927220 -0.533220 O 13.470814 8.288812 8.623777 -0.500066 O 14.819586 10.026476 8.686299 -0.484111 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 Yb 11.065852 2.640155 3.434887 1.342938 149.779649 0.34784331E+04 0.12455478E+06 20.464073 17.457140 0.284104 1.854269 0.999654 77.916956 199.963567 0.520638 0.328544 -1.246864 0.010244 0.030330 0.060057 0.068056 0.121842 0.019245 0.194950 -0.203474 0.046438 -0.201731 -0.081424 0.283156 23.679601 29.127309 -6.799917 3.200686 19.500476 -5.463628 22.411017 0.003073 2 Yb 5.615211 8.279642 7.162037 1.343136 149.672274 0.34764246E+04 0.12446405E+06 20.452755 17.451334 0.281583 1.853500 0.999652 77.913499 199.935200 0.520762 0.328515 -1.246899 -0.011661 -0.028565 -0.061807 0.069079 0.120832 0.018685 0.194320 -0.204877 0.045591 -0.200987 -0.081386 0.282372 23.660354 29.108637 -6.772234 3.165786 19.483966 -5.445422 22.388461 0.000562 3 H 6.596905 4.232141 2.235951 0.121868 1.132129 0.82089091E+01 0.80442138E+02 1.748167 1.641512 -0.838824 2.487111 0.999412 3.318854 9.035513 0.507778 1.230932 -0.721794 -0.010452 -0.006844 0.038287 0.040274 -0.002215 -0.009551 -0.004315 0.016446 0.025437 -0.014397 -0.001792 0.016189 1.795450 1.525412 0.052189 -0.086220 1.555301 -0.281248 2.305638 -0.000016 4 H 11.825882 6.091219 9.777782 0.127139 1.131480 0.82588599E+01 0.80914079E+02 1.729709 1.633632 -1.047555 2.393373 0.997615 3.323441 8.995938 0.515920 1.211768 -0.725888 0.039433 -0.002289 -0.016691 0.042881 -0.004060 -0.008066 0.000617 0.022814 0.022753 -0.015928 -0.000092 0.016020 1.762089 2.231908 -0.020503 -0.229249 1.493254 -0.083798 1.561107 0.000059 5 H 9.488741 9.328212 7.224983 0.116503 1.049088 0.74534395E+01 0.72381397E+02 1.741593 1.621717 -1.177084 2.323973 0.995527 3.619546 10.305381 0.476663 1.323197 -0.698250 -0.015266 -0.013747 0.033112 0.038967 -0.004121 -0.005054 -0.009065 0.007081 0.034776 -0.015227 -0.000393 0.015620 1.807135 1.729575 0.156108 -0.299010 1.513148 -0.370055 2.178681 0.000351 6 H 4.930529 1.866553 3.695147 0.111928 1.136916 0.81545473E+01 0.80798589E+02 1.812359 1.676104 -1.297939 2.257034 0.994397 3.751429 10.705786 0.478486 1.291913 -0.704103 -0.017340 0.018030 -0.025160 0.035479 0.000635 -0.000802 -0.009289 -0.000309 0.008221 -0.008735 -0.001613 0.010347 1.883169 1.932579 -0.231772 0.408081 1.553397 -0.355876 2.163530 0.000410 7 H 6.966403 8.647034 0.056164 0.124720 1.049266 0.76517439E+01 0.73889297E+02 1.676616 1.597294 -0.882770 2.471401 0.999130 3.297010 8.994835 0.507276 1.250376 -0.716898 -0.039263 -0.013302 -0.000817 0.041463 0.006080 0.002243 0.006778 0.012936 -0.030852 -0.013965 -0.000945 0.014910 1.697507 2.140188 0.249530 -0.043128 1.544412 0.100244 1.407920 0.000219 8 H 5.514038 1.927277 1.133871 0.112392 0.949664 0.66436181E+01 0.63177828E+02 1.673325 1.563196 -1.228924 2.295012 0.994750 3.731135 10.782746 0.466974 1.379284 -0.685687 0.010672 0.028481 0.018819 0.035766 0.002575 0.001605 0.012202 0.007194 -0.003346 -0.014352 0.002997 0.011356 1.736762 1.481116 0.246640 0.089952 2.095021 0.376102 1.634150 0.000309 9 H 10.084158 6.687656 8.360973 0.121687 1.129180 0.81812553E+01 0.80095382E+02 1.744608 1.638351 -0.832045 2.490327 0.999449 3.313588 9.013912 0.508503 1.230340 -0.721954 0.010573 0.006811 -0.038331 0.040342 -0.002276 -0.009347 -0.004346 0.016647 0.025808 -0.014540 -0.001542 0.016082 1.791746 1.522299 0.052025 -0.085822 1.552369 -0.280431 2.300571 -0.000496 10 H 4.855181 4.828578 0.819142 0.126968 1.126649 0.82133540E+01 0.80346104E+02 1.724173 1.628677 -1.035948 2.398969 0.997712 3.314644 8.961281 0.516989 1.211102 -0.726087 -0.039480 0.002257 0.016831 0.042977 -0.004306 -0.007853 0.000479 0.023237 0.022358 -0.016157 0.000248 0.015909 1.756378 2.224133 -0.020468 -0.228185 1.488828 -0.083235 1.556172 -0.000459 11 H 7.192322 1.591585 3.371941 0.116802 1.048546 0.74488961E+01 0.72331712E+02 1.741556 1.621664 -1.178357 2.323618 0.995521 3.618930 10.305773 0.476440 1.323917 -0.698103 0.015312 0.013866 -0.033159 0.039067 -0.004189 -0.005088 -0.009040 0.007361 0.035074 -0.015375 -0.000308 0.015683 1.807115 1.729575 0.156199 -0.299108 1.513165 -0.370099 2.178605 0.000411 12 H 11.750534 9.053244 6.901777 0.111930 1.137096 0.81559464E+01 0.80814656E+02 1.812398 1.676120 -1.298443 2.256771 0.994391 3.751771 10.706362 0.478545 1.291717 -0.704140 0.017399 -0.017990 0.025177 0.035500 0.000632 -0.000774 -0.009286 -0.000288 0.008221 -0.008738 -0.001598 0.010337 1.883229 1.932610 -0.231812 0.408143 1.553430 -0.355918 2.163647 0.000390 13 H 9.714660 2.272763 10.540760 0.124913 1.047648 0.76367343E+01 0.73708234E+02 1.674988 1.595808 -0.880946 2.472461 0.999146 3.294138 8.984826 0.507473 1.250504 -0.716879 0.039317 0.013350 0.000837 0.041530 0.006131 0.002234 0.006817 0.012946 -0.030824 -0.013996 -0.000953 0.014949 1.695848 2.137945 0.249214 -0.043061 1.542922 0.100079 1.406677 0.000218 14 H 11.167025 8.992520 9.463053 0.112316 0.950132 0.66475159E+01 0.63222642E+02 1.673663 1.563482 -1.229491 2.294647 0.994746 3.731999 10.785055 0.467020 1.378979 -0.685741 -0.010571 -0.028504 -0.018756 0.035721 0.002546 0.001604 0.012165 0.007136 -0.003258 -0.014293 0.002970 0.011323 1.737138 1.481265 0.246617 0.089939 2.095635 0.376239 1.634514 0.000309 15 C 8.083916 4.325917 0.854112 -0.010839 35.589975 0.43813585E+03 0.10226596E+05 9.337132 6.940282 0.140206 2.053671 0.999228 26.868341 74.699287 0.636513 0.412265 -1.076673 -0.028590 0.013514 -0.022258 0.038671 0.004192 -0.005766 0.001802 0.000321 0.005799 -0.008161 0.001446 0.006716 11.110195 13.759509 -2.232988 3.207577 6.848422 -3.635137 12.722655 0.003437 16 C 6.771016 4.413043 1.340511 -0.104227 31.409410 0.42358551E+03 0.99054889E+04 8.680082 6.909287 0.151571 2.026615 0.999715 28.991617 83.442312 0.619747 0.422626 -1.059033 -0.004602 0.005552 -0.021300 0.022487 0.003950 -0.014733 -0.000471 -0.021520 0.036732 -0.023463 0.004788 0.018675 9.661112 12.280032 -1.147757 1.867770 6.238393 -2.358881 10.464912 0.007500 17 C 10.958368 6.148047 10.108406 -0.091744 31.503930 0.42064758E+03 0.98298103E+04 8.740539 6.920231 -0.002722 1.980152 0.999499 28.925923 83.504360 0.613939 0.426927 -1.055268 -0.019450 0.004734 0.000400 0.020022 0.000959 -0.015270 0.010360 -0.003977 -0.036234 -0.024065 0.007509 0.016556 9.781091 11.003178 -1.215697 1.932588 6.661909 -3.140036 11.678185 0.003911 18 C 9.202232 3.892044 1.768627 0.553600 24.353229 0.26551915E+03 0.55509413E+04 7.664757 5.720541 0.043482 2.062667 0.999633 22.538777 62.287309 0.633907 0.462178 -1.030740 0.032253 -0.013074 0.031947 0.047242 0.045408 -0.021785 0.028125 -0.149436 -0.132582 -0.085992 -0.026496 0.112488 9.052155 11.427614 -2.447966 2.303871 5.687008 -2.422573 10.041844 -0.000129 19 C 4.839212 0.924677 5.484968 -0.028242 36.911226 0.43104921E+03 0.10010752E+05 9.505904 6.826624 0.106097 2.038978 0.999373 26.948741 74.503606 0.650504 0.405430 -1.082209 0.050568 -0.007248 -0.007078 0.051572 -0.000594 0.002327 0.003127 -0.015369 0.017206 -0.010947 0.002408 0.008539 11.531968 17.593461 -0.965378 -0.612345 5.996830 -2.784459 11.005614 0.006022 20 C 9.888272 9.651245 6.449288 -0.091308 33.929349 0.42875171E+03 0.10088664E+05 9.232987 7.011665 -0.086709 1.951573 0.999410 29.251600 85.331082 0.605356 0.429999 -1.051127 0.013436 0.004894 -0.021863 0.026125 0.012258 -0.009872 0.006129 -0.042791 0.025687 -0.032002 0.010530 0.021472 10.577814 15.069257 -1.089933 0.356088 5.988662 -2.662979 10.675521 0.001852 21 C 5.442393 1.426232 4.335202 -0.103437 33.897310 0.43002270E+03 0.10136850E+05 9.247925 7.036808 -0.104859 1.943778 0.999312 29.517669 86.485293 0.601732 0.431809 -1.048906 0.016208 -0.011860 0.014710 0.024895 0.004922 0.017855 0.000321 -0.041186 -0.009641 -0.030914 0.007828 0.023086 10.575685 14.785864 -0.500687 -1.237347 5.770481 -2.499769 11.170710 0.002961 22 C 3.345943 1.031946 5.648160 0.622600 24.859266 0.24470977E+03 0.50207137E+04 7.759284 5.519539 -0.004304 2.060495 0.999254 21.723110 59.788018 0.639450 0.466859 -1.026480 -0.076608 0.011587 0.005345 0.077664 0.011724 0.009159 0.071324 -0.128395 0.044612 -0.072845 -0.038517 0.111362 9.278704 12.676550 -0.457559 -0.556576 5.576124 -2.844729 9.583439 -0.002793 23 C 3.937826 0.723499 0.718471 0.006924 35.172472 0.42401469E+03 0.98251996E+04 9.284734 6.836096 0.062221 2.033092 0.999301 26.620632 73.961179 0.639557 0.413301 -1.075020 0.026068 -0.020584 -0.027275 0.042979 -0.000222 0.006173 -0.019315 -0.017051 -0.000273 -0.017963 -0.006572 0.024535 11.053102 12.430145 -1.172098 -3.400456 10.858949 5.178701 9.870212 0.042831 24 C 7.849136 8.937015 0.033910 -0.086777 31.320162 0.40735907E+03 0.94348842E+04 8.668872 6.769236 0.114817 2.021035 0.999684 28.531571 81.764539 0.626922 0.421826 -1.059376 0.021005 0.002249 -0.001157 0.021156 0.008275 0.013024 -0.017502 0.021673 -0.002210 -0.029058 0.009146 0.019912 9.763564 9.837590 -0.590284 -1.970567 10.719749 4.808402 8.733354 0.018944 25 C 5.264081 1.155429 0.680323 -0.104896 33.011975 0.45108020E+03 0.10745597E+05 9.098246 7.220952 -0.075123 1.955431 0.999030 29.504529 86.494475 0.593148 0.433477 -1.049405 -0.000281 -0.017722 -0.016501 0.024216 0.004854 0.014092 -0.002899 -0.014529 0.030517 -0.020525 0.003557 0.016969 10.150696 11.863855 -0.091782 -2.333642 10.090857 3.741200 8.497377 0.003439 26 C 2.940924 1.470290 1.570464 0.545699 24.068295 0.27580063E+03 0.58343334E+04 7.681020 5.880919 -0.093729 2.019356 0.999223 22.864576 64.041661 0.615721 0.470247 -1.023928 -0.037012 0.032416 0.017543 0.052234 -0.009656 0.076597 -0.056187 0.005596 0.124216 -0.083121 -0.030753 0.113874 8.928673 10.465570 -1.135408 -3.733341 8.512334 2.654317 7.808116 -0.008514 27 C 8.597147 6.593880 9.742812 -0.014422 35.621804 0.43889416E+03 0.10247085E+05 9.334586 6.941037 0.146145 2.054903 0.999232 26.901350 74.762156 0.637302 0.411642 -1.077253 0.029395 -0.013635 0.022530 0.039466 0.003224 -0.005350 0.000729 0.003137 0.008619 -0.006610 -0.000623 0.007233 11.103948 13.747872 -2.228403 3.203168 6.846810 -3.632269 12.717161 0.000725 28 C 9.910047 6.506754 9.256413 -0.104041 31.398017 0.42346008E+03 0.99011796E+04 8.676339 6.907122 0.155257 2.027698 0.999720 28.985592 83.401482 0.620038 0.422487 -1.059189 0.004420 -0.005786 0.021547 0.022744 0.003985 -0.015226 -0.000745 -0.020945 0.038572 -0.023725 0.004132 0.019593 9.656550 12.272406 -1.146917 1.868039 6.236525 -2.357948 10.460718 0.006317 29 C 5.722695 4.771750 0.488518 -0.092156 31.503828 0.42072733E+03 0.98311481E+04 8.737521 6.918937 0.002706 1.981619 0.999513 28.926233 83.475505 0.614318 0.426687 -1.055523 0.019833 -0.004947 -0.000321 0.020443 0.000724 -0.016013 0.010214 -0.002429 -0.036181 -0.024398 0.007161 0.017238 9.776833 10.998167 -1.214285 1.930993 6.659684 -3.137457 11.672647 0.003467 30 C 7.478831 7.027753 8.828297 0.549799 24.403002 0.26626601E+03 0.55684484E+04 7.668798 5.724841 0.052874 2.065584 0.999644 22.537117 62.219658 0.634520 0.461575 -1.031450 -0.032194 0.013283 -0.031905 0.047232 0.045658 -0.023130 0.028152 -0.148065 -0.130684 -0.086953 -0.024681 0.111635 9.056658 11.432280 -2.449839 2.307587 5.690366 -2.425099 10.047328 0.006144 31 C 11.841851 9.995120 5.111956 -0.028362 36.903624 0.43101639E+03 0.10009822E+05 9.504649 6.826483 0.107434 2.039480 0.999374 26.947185 74.499220 0.650492 0.405445 -1.082197 -0.050476 0.007437 0.007412 0.051556 -0.000495 0.002483 0.002900 -0.015235 0.016707 -0.010836 0.002581 0.008255 11.529208 17.586850 -0.965887 -0.609945 5.996384 -2.784514 11.004391 0.006489 32 C 6.792791 1.268552 4.147636 -0.090681 33.921185 0.42862308E+03 0.10085347E+05 9.233857 7.012292 -0.090011 1.950781 0.999397 29.243591 85.319356 0.605083 0.430205 -1.050952 -0.013488 -0.004459 0.022032 0.026214 0.012413 -0.009707 0.006227 -0.042924 0.025472 -0.032036 0.010356 0.021680 10.578778 15.069575 -1.088796 0.354610 5.989647 -2.663998 10.677111 0.001718 33 C 11.238670 9.493565 6.261722 -0.103362 33.897067 0.43003319E+03 0.10137038E+05 9.247278 7.036514 -0.105437 1.943511 0.999315 29.518903 86.485272 0.601801 0.431762 -1.048947 -0.016069 0.012132 -0.014775 0.024973 0.004894 0.017963 0.000351 -0.041003 -0.009655 -0.030942 0.007936 0.023006 10.574652 14.783661 -0.501342 -1.235817 5.770179 -2.499700 11.170116 0.002385 34 C 13.335120 9.887851 4.948764 0.622220 24.860507 0.24476312E+03 0.50219992E+04 7.759581 5.520291 -0.003451 2.060851 0.999257 21.721723 59.782112 0.639391 0.466884 -1.026483 0.076561 -0.011297 -0.004920 0.077546 0.011805 0.009107 0.071131 -0.128713 0.044629 -0.073010 -0.038274 0.111284 9.278294 12.674758 -0.457180 -0.556500 5.576300 -2.845092 9.583825 -0.002932 35 C 12.743237 10.196298 9.878453 0.007093 35.156611 0.42383200E+03 0.98196992E+04 9.281580 6.834457 0.062403 2.033265 0.999300 26.613416 73.931220 0.639670 0.413281 -1.075056 -0.026058 0.020453 0.027338 0.042950 -0.000059 0.006110 -0.019409 -0.017295 -0.000074 -0.018044 -0.006619 0.024663 11.048567 12.423570 -1.170391 -3.398892 10.854400 5.176398 9.867731 0.042507 36 C 6.209262 0.431614 -0.033910 -0.086662 31.309826 0.40722027E+03 0.94306118E+04 8.666506 6.767809 0.115443 2.021332 0.999684 28.523993 81.731053 0.627043 0.421792 -1.059426 -0.020931 -0.002261 0.001310 0.021093 0.008456 0.012946 -0.017343 0.021701 -0.001974 -0.028981 0.009194 0.019787 9.760614 9.834771 -0.589197 -1.969646 10.715694 4.806739 8.731378 0.018834 37 C 11.416982 9.764368 9.916601 -0.104633 33.000968 0.45089184E+03 0.10739946E+05 9.096219 7.219413 -0.074669 1.955652 0.999032 29.498058 86.469716 0.593217 0.433474 -1.049412 0.000491 0.017499 0.016740 0.024222 0.004597 0.014020 -0.003104 -0.014909 0.030861 -0.020568 0.003576 0.016992 10.148386 11.858902 -0.093135 -2.333831 10.090055 3.740798 8.496201 0.003543 38 C 13.740139 9.449507 9.026460 0.546013 24.056452 0.27565515E+03 0.58302879E+04 7.676705 5.878071 -0.091885 2.019830 0.999233 22.862641 64.023790 0.616095 0.470040 -1.024076 0.036561 -0.032225 -0.017896 0.051917 -0.009131 0.076600 -0.056391 0.005138 0.125659 -0.083576 -0.030424 0.114000 8.922782 10.457096 -1.130464 -3.730266 8.506641 2.651063 7.804610 -0.008419 39 O 10.354465 3.697931 1.312959 -0.503130 29.091380 0.42662403E+03 0.96497647E+04 7.387307 6.288860 0.729144 2.291962 0.999136 26.336100 66.474390 0.778942 0.347640 -1.151743 -0.025723 0.014827 -0.038127 0.048324 -0.002790 -0.037252 0.018491 0.015554 -0.088811 -0.052889 0.007543 0.045346 8.157682 12.363769 -2.346647 -0.448587 6.039705 -0.825602 6.069573 -0.005707 40 O 8.945884 3.718168 2.987273 -0.553838 28.247419 0.43140607E+03 0.97895407E+04 7.191568 6.291057 0.732275 2.279270 0.999082 26.983105 68.317541 0.784581 0.344027 -1.154239 -0.043647 0.005447 -0.038937 0.058744 0.019628 -0.023691 -0.012569 -0.053483 0.101329 -0.054242 0.005474 0.048768 7.762781 6.388646 -0.503585 0.257740 6.033718 -2.151553 10.865978 0.013467 41 O 2.718845 1.624930 4.732586 -0.602125 39.912182 0.53422711E+03 0.12773679E+05 9.131917 7.044958 0.405439 2.166966 0.998391 27.786717 71.947324 0.735282 0.348387 -1.151925 0.044604 -0.055246 0.033416 0.078475 -0.010366 0.017773 0.013202 -0.081293 0.055882 -0.056311 0.016673 0.039637 10.667343 12.025952 -3.162837 4.991991 7.347395 -3.864824 12.628683 0.074860 42 O 7.090100 9.883061 6.669704 -0.539260 35.485420 0.48482846E+03 0.11335010E+05 8.530483 6.770652 0.399958 2.187589 0.997798 26.846501 69.139916 0.738870 0.354572 -1.144815 0.030073 0.058289 -0.002100 0.065623 0.008229 -0.014477 0.009753 -0.073335 0.103649 -0.057477 0.017140 0.040336 9.860741 10.762534 2.453529 -4.420838 7.152769 -3.637758 11.666920 0.111002 43 O 3.210249 2.630985 1.973147 -0.497141 28.521987 0.45024526E+03 0.10320929E+05 7.297359 6.497638 0.799104 2.326036 0.998558 26.201035 66.550033 0.759877 0.351636 -1.148597 0.019331 -0.016050 -0.045624 0.052084 0.013753 0.032840 0.001412 -0.057473 -0.016878 -0.051427 0.014071 0.037356 7.768312 7.122942 0.187450 -0.645527 9.767292 1.338732 6.414701 0.164068 44 O 1.861477 0.893321 1.910625 -0.482269 28.557615 0.43685799E+03 0.99562656E+04 7.349849 6.411669 0.460608 2.209578 0.998064 26.347543 67.113209 0.761582 0.352885 -1.145563 0.016162 -0.022160 -0.026618 0.038221 0.028288 -0.008315 -0.034612 0.037379 -0.048042 -0.050608 -0.000928 0.051537 8.033414 11.126263 0.962545 -2.966229 5.971491 0.190889 7.002488 0.179406 45 O 6.326598 7.221866 9.283965 -0.483092 28.491595 0.41587663E+03 0.93458783E+04 7.288802 6.211660 0.733984 2.299183 0.999118 26.031925 65.471508 0.783372 0.347922 -1.151631 0.027160 -0.015032 0.042558 0.052677 -0.004697 -0.036536 0.015957 0.019728 -0.048728 -0.042551 -0.002151 0.044702 8.043391 12.183478 -2.303166 -0.448188 5.959728 -0.806920 5.986966 -0.171380 46 O 7.735179 7.201629 7.609651 -0.541293 27.850750 0.42390840E+03 0.95765416E+04 7.125757 6.237476 0.772266 2.296294 0.999174 26.774489 67.619939 0.787757 0.344173 -1.154211 0.048516 -0.005565 0.037690 0.061687 0.019752 -0.026445 -0.012078 -0.038858 0.098049 -0.049273 0.000283 0.048990 7.689155 6.325824 -0.495533 0.255683 5.981045 -2.126373 10.760596 -0.122698 47 O 13.962218 9.294867 5.864338 -0.603858 39.964859 0.53521125E+03 0.12803323E+05 9.139586 7.051504 0.404646 2.166378 0.998385 27.811590 72.033021 0.734918 0.348393 -1.151900 -0.045026 0.055527 -0.032708 0.078615 -0.010500 0.018592 0.013387 -0.083232 0.057466 -0.057837 0.017372 0.040466 10.675248 12.037789 -3.164528 4.995269 7.351668 -3.866048 12.636287 0.068217 48 O 9.590963 1.036736 3.927220 -0.533220 35.293389 0.48173457E+03 0.11244481E+05 8.501665 6.750301 0.399911 2.189051 0.997793 26.761852 68.862530 0.739784 0.354707 -1.144725 -0.030551 -0.057135 0.002406 0.064835 0.006631 -0.013566 0.008422 -0.070578 0.100694 -0.055012 0.016576 0.038436 9.825007 10.716698 2.442382 -4.401213 7.131196 -3.625072 11.627128 0.121806 49 O 13.470814 8.288812 8.623777 -0.500066 28.595458 0.45172397E+03 0.10363422E+05 7.309272 6.507894 0.799123 2.325314 0.998556 26.242716 66.685774 0.759341 0.351592 -1.148621 -0.020534 0.016049 0.045762 0.052663 0.014361 0.032986 0.000853 -0.060265 -0.013037 -0.052697 0.014754 0.037943 7.781059 7.131859 0.190738 -0.648723 9.784141 1.339667 6.427178 0.160486 50 O 14.819586 10.026476 8.686299 -0.484111 28.592721 0.43744914E+03 0.99728294E+04 7.354242 6.414575 0.461205 2.209237 0.998073 26.371432 67.178318 0.761686 0.352728 -1.145723 -0.016417 0.023154 0.026195 0.038624 0.029238 -0.008387 -0.034104 0.038509 -0.045046 -0.050490 -0.001517 0.052007 8.038858 11.133940 0.966092 -2.969496 5.974028 0.190578 7.008606 0.177192 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.936298 The total net atomic charge of the unit cell is -0.000004 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= 53993 The rms potential error without charges in kcal/mol is= 8.94237 The rms potential error with partial charges in kcal/mol is= 0.73778 The RRMSE value at monopole order= 0.08250 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73707 The RRMSE value at monopole order with cloud penetration is= 0.08242 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43510 The RRMSE value at dipole order= 0.04866 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41827 The RRMSE value at dipole order with cloud penetration= 0.04677 ****************************************************** 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.