242 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.065900 0.000000 0.000000 }, { 3.682988 20.940690 0.000000 }, { 3.016810 2.312923 22.397898 }] Yb 8.887742 9.513846 6.370186 1.433089 Yb 6.163087 10.860907 9.699410 1.320192 Yb 4.931932 5.393156 2.152438 1.441777 Yb 2.385693 2.028896 0.830962 1.383081 Yb 5.877956 13.739767 16.027712 1.433089 Yb 8.602611 12.392706 12.698488 1.320192 Yb 9.833797 17.860480 20.245684 1.441789 Yb 12.380005 21.224717 21.566936 1.383086 H 7.684601 14.074237 5.657709 0.127148 H 8.296092 15.943529 9.828198 0.118898 H 7.587221 17.265493 8.090121 0.116732 H 6.463810 16.440901 2.801977 0.129814 H 11.036944 15.993591 3.357445 0.117417 H 9.647530 16.160678 5.198552 0.119917 H 5.083537 6.904470 9.655734 0.131399 H 4.193706 4.482132 5.827933 0.122332 H 3.468251 3.698620 7.872861 0.113483 H 10.134890 6.623613 9.308566 0.128965 H 10.896925 7.982997 13.671677 0.123423 H 3.628498 5.923343 12.950465 0.119083 H 6.200763 2.367245 4.876022 0.127662 H 10.586730 18.915337 3.646378 0.114977 H 11.352049 19.668883 5.671148 0.116507 H 1.226912 1.997313 4.842426 0.123663 H 8.107866 5.852514 7.073256 0.121902 H 7.384270 3.811931 7.875101 0.116210 H 7.081097 9.179376 16.740189 0.127148 H 6.469606 7.310084 12.569700 0.118898 H 7.178477 5.988120 14.307777 0.116732 H 8.301888 6.812712 19.595921 0.129814 H 3.728754 7.260022 19.040453 0.117417 H 5.118168 7.092935 17.199346 0.119917 H 9.682161 16.349143 12.742164 0.131399 H 10.571992 18.771481 16.569965 0.122332 H 11.297447 19.554993 14.525037 0.113483 H 4.630808 16.630000 13.089332 0.128964 H 3.868773 15.270616 8.726221 0.123423 H 11.137200 17.330270 9.447433 0.119083 H 8.564935 20.886368 17.521876 0.127663 H 4.178968 4.338276 18.751520 0.114977 H 3.413649 3.584730 16.726750 0.116507 H 13.538786 21.256300 17.555472 0.123663 H 6.657832 17.401099 15.324642 0.121901 H 7.381428 19.441682 14.522797 0.116210 C 7.082757 16.630282 5.467327 -0.303726 C 7.563751 15.819375 6.658895 0.104890 C 7.761915 14.446690 6.506589 -0.168675 C 8.071156 13.610729 7.577209 0.013995 C 8.262656 14.177669 8.849409 -0.024706 C 8.123369 15.556404 8.999475 -0.082807 C 7.736074 16.358617 7.946774 -0.142114 C 8.266589 12.155756 7.297235 0.616645 C 8.530890 13.388152 10.065615 0.577590 C 7.932765 16.365813 4.204085 0.103920 C 7.385814 16.385455 2.913967 -0.147978 C 8.225131 16.319835 1.791832 -0.005417 C 9.611059 16.247612 1.944138 -0.019302 C 10.125375 16.129549 3.234256 -0.090291 C 9.282218 16.212858 4.345192 -0.130314 C 7.626287 16.266454 0.443478 0.597101 C 10.569903 16.321383 0.792886 0.566252 C 5.592956 16.302100 5.270225 0.702670 C 7.227427 18.165548 5.713704 0.691064 C 3.655419 4.843458 10.381426 -0.302345 C 4.171910 5.231488 8.988276 0.113013 C 4.884108 6.424707 8.883006 -0.168071 C 5.299392 6.910352 7.664561 -0.005684 C 5.012085 6.184431 6.495390 -0.021938 C 4.353466 4.982374 6.596181 -0.077898 C 3.925098 4.508124 7.823586 -0.127445 C 6.110613 8.194491 7.648882 0.620845 C 5.230425 6.830238 5.144797 0.576893 C 3.015526 6.088337 11.019766 0.108588 C 10.314056 6.906009 10.177605 -0.158047 C 9.815561 8.125190 10.607644 -0.002712 C 10.071665 8.563211 11.908962 -0.012939 C 10.763187 7.720154 12.789200 -0.071418 C 3.187092 6.483527 12.352441 -0.132640 C 8.988646 8.930603 9.646775 0.617990 C 9.770680 9.949467 12.314364 0.540957 C 4.889407 4.336196 11.187750 0.685922 C 2.594315 3.729645 10.383666 0.700366 C 7.665898 1.267639 6.739528 -0.311442 C 7.077764 0.645097 5.456128 0.113945 C 6.353765 1.486266 4.618447 -0.147718 C 5.857549 1.034693 3.408960 -0.036426 C 9.751337 20.658925 3.010277 0.004721 C 10.446801 19.803073 3.888275 -0.085585 C 10.920198 20.256277 5.093282 -0.137152 C 5.209256 2.032505 2.486167 0.612632 C 9.507944 20.141842 1.632807 0.554525 C 8.190716 2.685536 6.396840 0.111232 C 9.019143 2.776508 5.270225 -0.166353 C 1.371496 3.995324 4.784191 -0.025317 C 9.026173 5.175737 5.447169 -0.012026 C 8.311641 5.077069 6.600661 -0.085165 C 7.879680 3.852203 7.088935 -0.123787 C 2.299670 3.964184 3.590383 0.643689 C 9.201013 6.561496 4.772992 0.590456 C 6.532009 1.259079 7.792229 0.699260 C 12.551755 21.395482 7.303955 0.695518 C 7.682941 6.623331 16.930571 -0.303726 C 7.201947 7.434238 15.739003 0.104890 C 7.003783 8.806923 15.891309 -0.168675 C 6.694542 9.642884 14.820689 0.013996 C 6.503042 9.075944 13.548489 -0.024706 C 6.642329 7.697209 13.398423 -0.082807 C 7.029624 6.894996 14.451124 -0.142115 C 6.499109 11.097857 15.100663 0.616645 C 6.234808 9.865461 12.332283 0.577590 C 6.832933 6.887800 18.193813 0.103919 C 7.379884 6.868158 19.483931 -0.147978 C 6.540567 6.933778 20.606066 -0.005419 C 5.154639 7.006001 20.453760 -0.019301 C 4.640323 7.124064 19.163642 -0.090292 C 5.483480 7.040755 18.052706 -0.130310 C 7.139411 6.987159 21.954420 0.597103 C 4.195795 6.932230 21.605012 0.566250 C 9.172742 6.951513 17.127673 0.702670 C 7.538271 5.088065 16.684194 0.691064 C 11.110279 18.410155 12.016472 -0.302345 C 10.593788 18.022125 13.409622 0.113015 C 9.881590 16.828906 13.514892 -0.168071 C 9.466306 16.343261 14.733337 -0.005685 C 9.753613 17.069182 15.902508 -0.021934 C 10.412232 18.271239 15.801717 -0.077896 C 10.840600 18.745489 14.574312 -0.127446 C 8.655085 15.059122 14.749016 0.620846 C 9.535273 16.423375 17.253101 0.576889 C 11.750172 17.165276 11.378132 0.108588 C 4.451642 16.347604 12.220293 -0.158047 C 4.950137 15.128423 11.790254 -0.002711 C 4.694033 14.690402 10.488936 -0.012940 C 4.002511 15.533459 9.608698 -0.071417 C 11.578606 16.770086 10.045457 -0.132639 C 5.777052 14.323010 12.751123 0.617989 C 4.995018 13.304146 10.083534 0.540959 C 9.876291 18.917417 11.210148 0.685922 C 12.171383 19.523968 12.014232 0.700366 C 7.099800 21.985974 15.658370 -0.311442 C 7.687934 22.608516 16.941770 0.113946 C 8.411933 21.767347 17.779451 -0.147718 C 8.908149 22.218920 18.988938 -0.036426 C 5.014361 2.594688 19.387621 0.004721 C 4.318897 3.450540 18.509623 -0.085586 C 3.845500 2.997336 17.304616 -0.137153 C 9.556442 21.221108 19.911731 0.612629 C 5.257754 3.111771 20.765091 0.554526 C 6.574982 20.568077 16.001058 0.111232 C 5.746555 20.477105 17.127673 -0.166352 C 13.394202 19.258289 17.613707 -0.025315 C 5.739525 18.077876 16.950729 -0.012025 C 6.454057 18.176544 15.797237 -0.085165 C 6.886018 19.401410 15.308963 -0.123786 C 12.466028 19.289429 18.807515 0.643673 C 5.564685 16.692117 17.624906 0.590454 C 8.233689 21.994534 14.605669 0.699260 C 2.213943 1.858131 15.093943 0.695518 O 9.243865 11.814164 6.584982 -0.597597 O 7.460857 11.267298 7.697262 -0.587832 O 7.894684 12.306101 10.253758 -0.537574 O 9.296520 13.842088 10.953244 -0.512412 O 11.159584 19.205153 21.864604 -0.627857 O 6.620485 15.523891 0.228459 -0.587035 O 10.698960 17.464617 0.244137 -0.538529 O 3.169691 15.315260 0.479315 -0.350425 O 7.209432 8.163106 7.040779 -0.594076 O 5.640918 9.173424 8.287222 -0.514132 O 5.574245 6.067437 4.166009 -0.588576 O 5.014585 8.061856 5.026088 -0.412459 O 9.502065 9.101129 8.479396 -0.570146 O 7.870455 9.354620 10.001333 -0.505110 O 9.397689 10.240654 13.491598 -0.490916 O 9.884135 10.845813 11.422928 -0.459031 O 5.384523 3.244822 2.728064 -0.570449 O 4.538428 1.567769 1.493940 -0.557574 O 8.495452 19.441916 1.323716 -0.505841 O 10.415956 20.372493 0.763768 -0.493166 O 3.182724 4.848393 3.514230 -0.589342 O 2.158139 2.998378 2.795258 -0.605187 O 9.469293 7.518244 5.541240 -0.606291 O 8.981661 6.621351 3.547827 -0.395406 O 5.521833 11.439449 15.812916 -0.597599 O 7.304841 11.986315 14.700636 -0.587834 O 6.871014 10.947512 12.144140 -0.537573 O 5.469178 9.411525 11.444654 -0.512412 O 3.606114 4.048460 0.533294 -0.627805 O 8.145213 7.729722 22.169439 -0.586992 O 4.066738 5.788996 22.153761 -0.538527 O 11.596007 7.938353 21.918583 -0.350426 O 7.556266 15.090507 15.357119 -0.594078 O 9.124780 14.080189 14.110676 -0.514134 O 9.191453 17.186176 18.231889 -0.588543 O 9.751113 15.191757 17.371810 -0.412443 O 5.263633 14.152484 13.918502 -0.570145 O 6.895243 13.898993 12.396565 -0.505109 O 5.368009 13.012959 8.906300 -0.490918 O 4.881563 12.407800 10.974970 -0.459033 O 9.381175 20.008791 19.669834 -0.570442 O 10.227270 21.685844 20.903958 -0.557576 O 6.270246 3.811697 21.074182 -0.505843 O 4.349742 2.881120 21.634130 -0.493166 O 11.582974 18.405220 18.883668 -0.589309 O 12.607559 20.255235 19.602640 -0.605182 O 5.296405 15.735369 16.856658 -0.606290 O 5.784037 16.632262 18.850071 -0.395404 F 4.914648 16.316050 6.419238 -0.201589 F 4.966430 17.201983 4.453598 -0.218330 F 5.405609 15.111548 4.711846 -0.181376 F 6.355730 18.603261 6.647024 -0.220011 F 8.448252 18.481190 6.134112 -0.184697 F 6.978909 18.870764 4.613967 -0.193956 F 5.750057 5.306106 11.440622 -0.176602 F 5.549316 3.386143 10.504614 -0.215374 F 4.544606 3.796176 12.366327 -0.208628 F 2.039089 3.568986 11.585761 -0.208788 F 3.069751 2.549962 10.007605 -0.194369 F 9.664324 4.037691 9.540161 -0.200625 F 9.638986 21.002604 7.881596 -0.207897 F 5.570209 2.115139 7.445509 -0.192676 F 6.951787 1.596310 9.009778 -0.197760 F 12.171841 20.205795 7.832769 -0.210394 F 5.384041 21.138895 6.352268 -0.190777 F 1.414018 1.116384 8.276023 -0.204190 F 9.851050 6.937563 15.978660 -0.201589 F 9.799268 6.051630 17.944300 -0.218330 F 9.360089 8.142065 17.686052 -0.181377 F 8.409968 4.650352 15.750874 -0.220010 F 6.317446 4.772423 16.263786 -0.184697 F 7.786789 4.382849 17.783931 -0.193955 F 9.015641 17.947507 10.957276 -0.176601 F 9.216382 19.867470 11.893284 -0.215374 F 10.221092 19.457437 10.031571 -0.208628 F 12.726609 19.684627 10.812137 -0.208788 F 11.695947 20.703651 12.390293 -0.194369 F 5.101374 19.215922 12.857737 -0.200626 F 5.126712 2.251009 14.516302 -0.207897 F 9.195489 21.138474 14.952389 -0.192676 F 7.813911 21.657303 13.388120 -0.197760 F 2.593857 3.047818 14.565129 -0.210394 F 9.381657 2.114718 16.045630 -0.190777 F 13.351680 22.137229 14.121875 -0.204190 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 8.887742 9.513846 6.370186 1.433089 132.601650 0.30569988E+04 0.10587652E+06 18.820767 16.329379 0.296132 1.890422 0.998312 74.455807 187.288293 0.540663 0.327096 -1.249536 0.031011 -0.017526 -0.028311 0.045501 -0.018252 0.115976 -0.110874 0.351729 0.005014 -0.232916 -0.011291 0.244207 21.492988 14.452355 0.091076 -1.326387 33.358827 6.219455 16.667783 0.001298 2 Yb 6.163087 10.860907 9.699410 1.320192 180.897624 0.46099861E+04 0.17662246E+06 22.998337 20.030545 0.186344 1.812783 0.999800 80.095376 210.698136 0.489827 0.326375 -1.252413 -0.014131 -0.027571 -0.020028 0.036891 0.033312 0.088096 -0.006149 0.230334 -0.094738 -0.111016 -0.061438 0.172454 27.403648 22.765489 -4.258924 -1.620698 39.451321 4.067157 19.994132 0.015673 3 Yb 4.931932 5.393156 2.152438 1.441777 136.176092 0.30980900E+04 0.10765089E+06 19.227252 16.460529 0.297507 1.894388 0.997807 74.304407 187.170148 0.537474 0.327963 -1.248797 0.023795 0.034776 0.023242 0.048122 -0.129360 0.004861 -0.086440 0.128094 -0.590417 -0.229421 -0.019101 0.248522 22.486289 15.657197 1.782939 1.588327 15.734449 5.481115 36.067222 -0.000006 4 Yb 2.385693 2.028896 0.830962 1.383081 154.775624 0.37463350E+04 0.13640224E+06 20.828747 18.131607 0.166286 1.830680 0.998863 77.032527 198.125999 0.511204 0.329077 -1.248708 -0.022861 -0.017154 0.042295 0.051047 0.028415 -0.097800 -0.108226 -0.039386 -0.276920 -0.176817 0.014821 0.161996 24.299937 18.510713 -0.062255 4.843979 18.658606 6.403059 35.730491 0.014263 5 Yb 5.877956 13.739767 16.027712 1.433089 132.601573 0.30569971E+04 0.10587645E+06 18.820758 16.329372 0.296135 1.890423 0.998312 74.455812 187.288284 0.540663 0.327096 -1.249536 -0.031011 0.017527 0.028311 0.045501 -0.018252 0.115977 -0.110875 0.351729 0.005013 -0.232916 -0.011291 0.244207 21.492976 14.452342 0.091076 -1.326391 33.358779 6.219470 16.667806 0.001303 6 Yb 8.602611 12.392706 12.698488 1.320192 180.897541 0.46099853E+04 0.17662243E+06 22.998330 20.030544 0.186342 1.812782 0.999800 80.095369 210.698116 0.489827 0.326375 -1.252413 0.014131 0.027571 0.020028 0.036891 0.033312 0.088096 -0.006148 0.230335 -0.094739 -0.111016 -0.061438 0.172454 27.403627 22.765485 -4.258923 -1.620699 39.451276 4.067143 19.994122 0.015675 7 Yb 9.833797 17.860480 20.245684 1.441789 136.182896 0.30983463E+04 0.10766225E+06 19.228206 16.461455 0.297367 1.894346 0.997801 74.305082 187.175294 0.537446 0.327973 -1.248785 -0.023795 -0.034744 -0.023198 0.048078 -0.129394 0.004898 -0.086421 0.128183 -0.590326 -0.229385 -0.019176 0.248560 22.487520 15.657456 1.782810 1.588698 15.734442 5.480313 36.070661 -0.000004 8 Yb 12.380005 21.224717 21.566936 1.383086 154.774522 0.37463105E+04 0.13640111E+06 20.828637 18.131542 0.166290 1.830683 0.998863 77.032357 198.125336 0.511205 0.329077 -1.248708 0.022858 0.017149 -0.042293 0.051042 0.028417 -0.097801 -0.108226 -0.039386 -0.276923 -0.176817 0.014819 0.161998 24.299738 18.510650 -0.062211 4.843906 18.658548 6.403000 35.730015 0.014259 9 H 7.684601 14.074237 5.657709 0.127148 1.172376 0.92774692E+01 0.94173791E+02 1.822437 1.773219 -1.134913 2.352533 0.996353 3.483497 9.799810 0.474765 1.270945 -0.712727 -0.003013 -0.019716 -0.034804 0.040114 0.002291 0.002203 0.009775 -0.019567 0.028642 -0.014880 -0.002741 0.017621 1.813266 1.446707 -0.028670 0.065540 1.774730 0.003254 2.218361 0.000017 10 H 8.296092 15.943529 9.828198 0.118898 1.008631 0.73224428E+01 0.71109048E+02 1.726064 1.630574 -1.207253 2.309901 0.995371 3.669285 10.599243 0.463213 1.361621 -0.690207 0.005356 0.016796 0.034475 0.038721 -0.004139 0.001111 0.004468 -0.015602 0.032849 -0.014495 0.001634 0.012861 1.766788 1.488509 0.120934 0.253622 1.661544 0.289403 2.150312 -0.000089 11 H 7.587221 17.265493 8.090121 0.116732 1.121064 0.85009194E+01 0.85043346E+02 1.806381 1.724230 -1.112116 2.350985 0.996905 3.616822 10.344370 0.466849 1.311462 -0.702023 -0.007676 0.037651 0.014746 0.041158 -0.003173 -0.000269 0.010576 -0.021560 0.009292 -0.012925 -0.004497 0.017422 1.849587 1.478500 -0.173244 0.072095 2.403792 -0.084238 1.666470 0.000163 12 H 6.463810 16.440901 2.801977 0.129814 1.075916 0.80926496E+01 0.80244255E+02 1.778001 1.697570 -1.306827 2.270897 0.994820 3.620237 10.424704 0.462580 1.335352 -0.696464 -0.038065 0.004000 -0.013172 0.040477 -0.003205 0.008168 -0.004867 0.018869 -0.003590 -0.011235 -0.004185 0.015420 1.804369 2.338309 -0.037753 -0.041610 1.322054 -0.005951 1.752745 -0.000232 13 H 11.036944 15.993591 3.357445 0.117417 1.121516 0.79890327E+01 0.78635489E+02 1.800553 1.664145 -1.129193 2.345612 0.996448 3.568016 10.098933 0.478699 1.299929 -0.704073 0.036382 -0.009048 0.002829 0.037596 -0.004549 -0.005049 -0.005227 0.018770 0.015883 -0.015041 0.003924 0.011117 1.863851 2.623418 -0.133249 0.195622 1.381382 -0.029440 1.586752 -0.000210 14 H 9.647530 16.160678 5.198552 0.119917 1.043650 0.76878314E+01 0.75003680E+02 1.725453 1.641726 -1.006039 2.405887 0.998074 3.494306 9.870852 0.477528 1.314707 -0.701558 0.019981 -0.003843 0.033281 0.039008 -0.004144 0.009530 0.000062 0.016430 0.022634 -0.013289 -0.002614 0.015904 1.779743 1.662303 -0.004742 0.197195 1.392328 -0.164021 2.284598 -0.000263 15 H 5.083537 6.904470 9.655734 0.131399 0.951214 0.71109375E+01 0.69072747E+02 1.708007 1.645781 -1.374572 2.242591 0.993692 3.751535 11.110031 0.441446 1.428396 -0.676843 0.009278 0.024290 0.029236 0.039126 0.007748 0.001895 0.008297 0.000841 0.011347 -0.011456 -0.000976 0.012432 1.740848 1.510141 0.177162 0.079089 1.701923 0.337906 2.010480 -0.000139 16 H 4.193706 4.482132 5.827933 0.122332 0.958646 0.68215022E+01 0.65260056E+02 1.690227 1.591003 -1.090062 2.371113 0.996295 3.607673 10.436749 0.460093 1.391533 -0.684585 -0.004453 -0.025082 -0.032377 0.041197 0.007363 -0.002525 0.007449 -0.025211 0.006411 -0.016766 0.000161 0.016604 1.758857 1.495588 0.115984 0.180922 1.639020 0.450404 2.141962 -0.000078 17 H 3.468251 3.698620 7.872861 0.113483 1.023393 0.77391620E+01 0.76459533E+02 1.763692 1.694741 -1.262233 2.284022 0.993881 3.793320 11.174142 0.445476 1.391696 -0.684145 -0.018523 -0.036107 -0.006008 0.041023 0.011563 0.000734 0.007217 -0.016492 0.010347 -0.016314 0.000180 0.016134 1.793291 1.761365 0.397784 -0.058655 2.057417 0.010897 1.561091 0.000201 18 H 10.134890 6.623613 9.308566 0.128965 0.926549 0.69869976E+01 0.67430905E+02 1.666101 1.622230 -1.304314 2.273835 0.994487 3.686567 10.808738 0.449337 1.412425 -0.680160 -0.009869 -0.008540 -0.037674 0.039870 -0.002255 0.008196 0.005762 0.005274 0.031824 -0.012222 -0.003097 0.015319 1.679985 1.491967 -0.070141 0.120010 1.614402 0.309648 1.933587 -0.000071 19 H 10.896925 7.982997 13.671677 0.123423 1.051091 0.78139861E+01 0.76504542E+02 1.734252 1.657041 -0.978297 2.426757 0.997903 3.449035 9.743245 0.474752 1.317726 -0.701529 0.007146 0.010525 0.040317 0.042277 -0.004121 0.009276 0.001731 -0.013441 0.030111 -0.016265 0.002809 0.013456 1.744940 1.511016 -0.020087 0.077303 1.539437 0.160531 2.184368 -0.000143 20 H 3.628498 5.923343 12.950465 0.119083 1.032845 0.75705455E+01 0.73684944E+02 1.720773 1.635328 -0.994778 2.410315 0.998006 3.517744 9.973361 0.475052 1.324688 -0.699198 0.014211 -0.021582 0.032543 0.041555 -0.005044 0.006946 -0.003700 -0.007424 0.041765 -0.014048 -0.002900 0.016949 1.769747 1.647949 -0.328347 0.238605 1.872602 -0.289887 1.788689 0.000193 21 H 6.200763 2.367245 4.876022 0.127662 0.942017 0.70675926E+01 0.68446553E+02 1.685199 1.630985 -1.354263 2.245983 0.994328 3.752856 11.044370 0.448091 1.411431 -0.679863 -0.009361 0.037947 0.007875 0.039870 -0.005089 -0.000193 0.008234 -0.012712 -0.021435 -0.010886 -0.003698 0.014584 1.707161 1.480182 -0.112950 0.087649 2.011284 0.280042 1.630016 0.000185 22 H 10.586730 18.915337 3.646378 0.114977 0.989193 0.71073308E+01 0.68406689E+02 1.698751 1.603261 -1.024416 2.396939 0.997098 3.580700 10.247882 0.469225 1.356229 -0.691910 0.008733 -0.034071 -0.010684 0.036759 -0.007479 0.005988 0.003241 -0.009326 0.017430 -0.014053 0.005907 0.008146 1.721439 1.401067 -0.064320 0.042785 2.251178 0.249598 1.512072 -0.000110 23 H 11.352049 19.668883 5.671148 0.116507 1.091510 0.81489898E+01 0.81277719E+02 1.823339 1.724873 -1.228503 2.301359 0.994449 3.733982 10.930054 0.448535 1.369121 -0.689280 0.013660 -0.029772 0.020696 0.038747 -0.003803 0.003667 -0.005093 -0.021303 -0.003357 -0.011578 -0.002439 0.014017 1.876024 1.778882 -0.275388 0.410895 1.908280 -0.281708 1.940910 -0.000294 24 H 1.226912 1.997313 4.842426 0.123663 1.061370 0.82614445E+01 0.82180433E+02 1.739068 1.697024 -1.411774 2.210353 0.994286 3.697615 10.596433 0.471023 1.307228 -0.701555 0.012666 -0.031079 -0.019698 0.038915 -0.003977 -0.005439 0.010037 -0.009026 -0.024878 -0.013826 -0.001731 0.015557 1.747981 1.575717 -0.085971 -0.177785 2.009921 0.204189 1.658304 -0.000092 25 H 8.107866 5.852514 7.073256 0.121902 0.963711 0.68457212E+01 0.65501886E+02 1.689080 1.588078 -1.103520 2.359497 0.996738 3.622092 10.454268 0.463357 1.381515 -0.686325 -0.005393 0.030559 0.022165 0.038134 0.002592 -0.007324 0.005337 -0.012799 0.035554 -0.015389 0.000110 0.015279 1.758046 1.511519 -0.222203 -0.146252 2.152989 0.439870 1.609631 -0.000074 26 H 7.384270 3.811931 7.875101 0.116210 1.015915 0.76489619E+01 0.75347319E+02 1.756710 1.686423 -1.258762 2.289682 0.993730 3.757683 11.053000 0.445943 1.394318 -0.683822 -0.019312 0.005358 0.035501 0.040767 -0.000447 -0.011015 0.007296 -0.013280 0.018349 -0.015834 0.000243 0.015590 1.785261 1.799272 0.042804 -0.431292 1.558868 0.016461 1.997642 0.000238 27 H 7.081097 9.179376 16.740189 0.127148 1.172376 0.92774691E+01 0.94173791E+02 1.822436 1.773219 -1.134912 2.352534 0.996353 3.483497 9.799810 0.474765 1.270945 -0.712727 0.003013 0.019716 0.034804 0.040114 0.002291 0.002203 0.009775 -0.019567 0.028642 -0.014880 -0.002741 0.017621 1.813266 1.446707 -0.028670 0.065540 1.774730 0.003254 2.218361 0.000017 28 H 6.469606 7.310084 12.569700 0.118898 1.008632 0.73224459E+01 0.71109085E+02 1.726065 1.630574 -1.207253 2.309901 0.995371 3.669286 10.599246 0.463213 1.361621 -0.690207 -0.005356 -0.016796 -0.034475 0.038721 -0.004139 0.001111 0.004468 -0.015602 0.032849 -0.014495 0.001634 0.012861 1.766788 1.488509 0.120934 0.253622 1.661544 0.289404 2.150312 -0.000089 29 H 7.178477 5.988120 14.307777 0.116732 1.121065 0.85009295E+01 0.85043476E+02 1.806383 1.724231 -1.112117 2.350984 0.996905 3.616824 10.344379 0.466848 1.311462 -0.702023 0.007676 -0.037651 -0.014746 0.041158 -0.003173 -0.000269 0.010576 -0.021560 0.009292 -0.012925 -0.004497 0.017422 1.849589 1.478501 -0.173244 0.072095 2.403794 -0.084238 1.666471 0.000163 30 H 8.301888 6.812712 19.595921 0.129814 1.075919 0.80926719E+01 0.80244514E+02 1.778002 1.697571 -1.306831 2.270894 0.994820 3.620240 10.424708 0.462581 1.335350 -0.696465 0.038065 -0.004000 0.013171 0.040477 -0.003205 0.008168 -0.004867 0.018868 -0.003591 -0.011235 -0.004186 0.015420 1.804370 2.338313 -0.037752 -0.041609 1.322054 -0.005952 1.752743 -0.000232 31 H 3.728754 7.260022 19.040453 0.117417 1.121513 0.79890130E+01 0.78635248E+02 1.800550 1.664144 -1.129192 2.345612 0.996448 3.568013 10.098922 0.478699 1.299929 -0.704073 -0.036382 0.009049 -0.002829 0.037596 -0.004549 -0.005049 -0.005227 0.018770 0.015883 -0.015041 0.003924 0.011117 1.863848 2.623413 -0.133249 0.195621 1.381381 -0.029440 1.586750 -0.000210 32 H 5.118168 7.092935 17.199346 0.119917 1.043649 0.76878229E+01 0.75003572E+02 1.725452 1.641725 -1.006037 2.405888 0.998074 3.494303 9.870840 0.477528 1.314707 -0.701558 -0.019981 0.003843 -0.033281 0.039008 -0.004144 0.009530 0.000062 0.016430 0.022634 -0.013289 -0.002614 0.015904 1.779741 1.662301 -0.004742 0.197194 1.392327 -0.164021 2.284595 -0.000262 33 H 9.682161 16.349143 12.742164 0.131399 0.951214 0.71109385E+01 0.69072765E+02 1.708008 1.645782 -1.374574 2.242590 0.993692 3.751536 11.110038 0.441446 1.428397 -0.676843 -0.009278 -0.024290 -0.029236 0.039125 0.007748 0.001895 0.008297 0.000841 0.011347 -0.011456 -0.000976 0.012432 1.740848 1.510141 0.177162 0.079089 1.701923 0.337906 2.010480 -0.000139 34 H 10.571992 18.771481 16.569965 0.122332 0.958639 0.68214295E+01 0.65259168E+02 1.690217 1.590994 -1.090039 2.371125 0.996296 3.607650 10.436657 0.460094 1.391532 -0.684586 0.004452 0.025082 0.032377 0.041197 0.007364 -0.002527 0.007448 -0.025211 0.006410 -0.016766 0.000162 0.016604 1.758848 1.495581 0.115984 0.180922 1.639013 0.450401 2.141949 -0.000078 35 H 11.297447 19.554993 14.525037 0.113483 1.023394 0.77391658E+01 0.76459576E+02 1.763693 1.694742 -1.262235 2.284021 0.993881 3.793321 11.174144 0.445476 1.391695 -0.684145 0.018523 0.036107 0.006008 0.041023 0.011563 0.000734 0.007217 -0.016492 0.010347 -0.016314 0.000180 0.016134 1.793292 1.761366 0.397784 -0.058654 2.057418 0.010898 1.561091 0.000201 36 H 4.630808 16.630000 13.089332 0.128964 0.926548 0.69869958E+01 0.67430885E+02 1.666102 1.622230 -1.304314 2.273835 0.994487 3.686567 10.808739 0.449337 1.412426 -0.680160 0.009869 0.008540 0.037674 0.039870 -0.002255 0.008196 0.005762 0.005274 0.031824 -0.012222 -0.003097 0.015319 1.679986 1.491967 -0.070141 0.120010 1.614402 0.309648 1.933588 -0.000071 37 H 3.868773 15.270616 8.726221 0.123423 1.051092 0.78139984E+01 0.76504690E+02 1.734253 1.657042 -0.978298 2.426756 0.997903 3.449038 9.743254 0.474752 1.317725 -0.701529 -0.007146 -0.010525 -0.040317 0.042277 -0.004121 0.009276 0.001731 -0.013442 0.030111 -0.016265 0.002809 0.013456 1.744941 1.511017 -0.020087 0.077303 1.539438 0.160531 2.184369 -0.000143 38 H 11.137200 17.330270 9.447433 0.119083 1.032844 0.75705330E+01 0.73684794E+02 1.720772 1.635327 -0.994776 2.410316 0.998006 3.517741 9.973352 0.475052 1.324689 -0.699198 -0.014211 0.021582 -0.032543 0.041555 -0.005044 0.006946 -0.003700 -0.007424 0.041765 -0.014048 -0.002900 0.016949 1.769745 1.647948 -0.328347 0.238605 1.872601 -0.289887 1.788688 0.000192 39 H 8.564935 20.886368 17.521876 0.127663 0.942014 0.70675522E+01 0.68446034E+02 1.685192 1.630978 -1.354257 2.245986 0.994328 3.752839 11.044294 0.448093 1.411428 -0.679863 0.009361 -0.037947 -0.007876 0.039870 -0.005089 -0.000193 0.008234 -0.012712 -0.021436 -0.010886 -0.003698 0.014584 1.707154 1.480176 -0.112949 0.087649 2.011274 0.280040 1.630012 0.000185 40 H 4.178968 4.338276 18.751520 0.114977 0.989194 0.71073352E+01 0.68406738E+02 1.698750 1.603261 -1.024414 2.396940 0.997098 3.580701 10.247883 0.469225 1.356228 -0.691910 -0.008733 0.034071 0.010684 0.036759 -0.007479 0.005988 0.003241 -0.009326 0.017430 -0.014053 0.005907 0.008146 1.721439 1.401067 -0.064320 0.042785 2.251177 0.249597 1.512072 -0.000110 41 H 3.413649 3.584730 16.726750 0.116507 1.091510 0.81489924E+01 0.81277757E+02 1.823340 1.724874 -1.228504 2.301358 0.994449 3.733983 10.930060 0.448535 1.369122 -0.689280 -0.013660 0.029772 -0.020696 0.038747 -0.003803 0.003668 -0.005093 -0.021303 -0.003357 -0.011578 -0.002439 0.014017 1.876025 1.778883 -0.275389 0.410895 1.908281 -0.281708 1.940912 -0.000294 42 H 13.538786 21.256300 17.555472 0.123663 1.061371 0.82614465E+01 0.82180457E+02 1.739069 1.697024 -1.411774 2.210354 0.994286 3.697614 10.596430 0.471023 1.307228 -0.701555 -0.012666 0.031079 0.019698 0.038915 -0.003976 -0.005439 0.010037 -0.009026 -0.024878 -0.013826 -0.001731 0.015557 1.747982 1.575717 -0.085972 -0.177785 2.009922 0.204190 1.658306 -0.000092 43 H 6.657832 17.401099 15.324642 0.121901 0.963712 0.68457227E+01 0.65501914E+02 1.689082 1.588079 -1.103521 2.359497 0.996738 3.622094 10.454280 0.463357 1.381517 -0.686324 0.005393 -0.030559 -0.022165 0.038134 0.002592 -0.007324 0.005337 -0.012799 0.035554 -0.015389 0.000110 0.015279 1.758049 1.511521 -0.222203 -0.146253 2.152992 0.439872 1.609634 -0.000074 44 H 7.381428 19.441682 14.522797 0.116210 1.015915 0.76489565E+01 0.75347249E+02 1.756709 1.686422 -1.258761 2.289682 0.993730 3.757681 11.052991 0.445943 1.394317 -0.683822 0.019312 -0.005358 -0.035501 0.040767 -0.000447 -0.011015 0.007296 -0.013280 0.018349 -0.015833 0.000243 0.015590 1.785260 1.799271 0.042804 -0.431292 1.558868 0.016461 1.997642 0.000238 45 C 7.082757 16.630282 5.467327 -0.303726 39.920455 0.51324911E+03 0.12627791E+05 11.375913 8.487243 -0.547255 1.811529 0.996079 32.004717 95.353619 0.473010 0.526304 -0.999705 0.065299 -0.061379 -0.003298 0.089679 -0.020799 -0.004479 -0.001560 -0.002026 0.117126 -0.040579 0.001202 0.039377 14.671673 12.745584 -0.446315 -1.688261 13.357693 -4.997950 17.911742 0.000770 46 C 7.563751 15.819375 6.658895 0.104890 37.740584 0.45233006E+03 0.10769065E+05 10.173976 7.287720 -0.468173 1.854973 0.998577 27.644991 80.682101 0.584285 0.440311 -1.046646 -0.015630 0.020973 -0.044025 0.051209 -0.009547 0.004197 -0.038481 -0.009447 0.086526 -0.035692 -0.017935 0.053627 13.501557 6.377573 -2.238400 2.596956 15.491354 -6.747646 18.635743 0.014045 47 C 7.761915 14.446690 6.506589 -0.168675 37.536296 0.46018577E+03 0.11047047E+05 9.968357 7.279450 -0.145494 1.927287 0.997825 30.549306 90.694118 0.590878 0.431813 -1.047598 -0.000371 -0.016058 0.024317 0.029143 0.024951 -0.008479 0.018432 0.052695 0.014015 -0.046628 0.012630 0.033998 12.793295 5.688063 -2.226168 1.569390 18.595318 -7.402606 14.096503 0.009511 48 C 8.071156 13.610729 7.577209 0.013995 39.102493 0.44549828E+03 0.10492258E+05 10.117814 7.112911 -0.158123 1.964846 0.998479 27.031491 76.687966 0.610665 0.425873 -1.062837 -0.020582 0.036158 -0.005583 0.041979 0.013214 -0.016198 -0.006344 0.072813 -0.054413 -0.030959 -0.020997 0.051956 13.040036 5.609031 -1.848752 1.275937 20.439486 -3.753359 13.071592 0.026568 49 C 8.262656 14.177669 8.849409 -0.024706 35.543046 0.45662432E+03 0.10828127E+05 9.482864 7.189378 -0.010933 2.006312 0.999212 27.525938 78.531244 0.608495 0.424478 -1.062992 -0.018234 0.021902 -0.028635 0.040400 0.011157 -0.003694 0.000654 0.052653 -0.065800 -0.022516 -0.017241 0.039757 11.318809 5.401828 -0.787724 1.533090 14.507421 -3.917297 14.047178 0.026706 50 C 8.123369 15.556404 8.999475 -0.082807 33.533074 0.43694259E+03 0.10352420E+05 9.261971 7.130566 -0.119938 1.946958 0.998579 29.326905 86.451606 0.592425 0.436370 -1.045016 -0.014817 -0.003838 -0.027558 0.031524 0.002367 -0.016331 0.009489 0.020194 -0.016234 -0.021375 -0.001294 0.022670 10.995548 5.909490 -1.042564 2.362450 14.043442 -3.589488 13.033711 0.006096 51 C 7.736074 16.358617 7.946774 -0.142114 34.613714 0.45108514E+03 0.10760790E+05 9.385743 7.168836 -0.026854 1.965124 0.999261 30.070193 88.618672 0.600967 0.427238 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0.000424 234 F 12.726609 19.684627 10.812137 -0.208788 14.887836 0.21064358E+03 0.39589091E+04 4.643582 4.372019 0.717482 2.452589 0.999016 19.216901 42.962234 0.957705 0.340288 -1.168144 -0.000025 0.005263 -0.000779 0.005321 0.008164 -0.056768 -0.009800 0.025304 0.204653 -0.051509 -0.045279 0.096788 4.807678 4.178252 0.501005 -1.207314 3.950599 -0.910241 6.294184 0.000445 235 F 11.695947 20.703651 12.390293 -0.194369 14.643369 0.21000174E+03 0.39451432E+04 4.606535 4.389747 0.761189 2.489825 0.997878 18.924432 42.345052 0.947499 0.344102 -1.164507 0.005757 0.003835 0.000549 0.006939 -0.041802 -0.014115 0.033814 -0.093338 -0.097645 -0.046729 -0.043156 0.089885 4.756498 3.989766 -0.451888 -0.105327 6.420554 0.692272 3.859174 0.000424 236 F 5.101374 19.215922 12.857737 -0.200626 15.765008 0.22726360E+03 0.43362423E+04 4.788359 4.537820 0.810936 2.508500 0.997705 18.863042 41.954266 0.944771 0.339778 -1.173135 -0.008667 0.002439 -0.005650 0.010629 -0.022388 0.064014 -0.022853 0.060645 0.009663 -0.050416 -0.039151 0.089568 4.964246 5.995023 0.128369 1.852924 3.823220 0.058206 5.074496 0.000673 237 F 5.126712 2.251009 14.516302 -0.207897 15.471662 0.21908731E+03 0.41574075E+04 4.783766 4.471353 0.626464 2.423902 0.998431 19.246253 43.206335 0.943211 0.342209 -1.166740 -0.003816 0.000611 -0.006024 0.007157 0.051875 -0.004949 -0.007302 -0.095993 -0.140035 -0.048881 -0.045664 0.094545 5.014433 4.369313 1.413119 -0.333593 6.596045 -0.760000 4.077943 0.000489 238 F 9.195489 21.138474 14.952389 -0.192676 15.772738 0.22541452E+03 0.42911395E+04 4.794477 4.518041 0.802660 2.510729 0.997663 18.734265 41.587103 0.947470 0.339586 -1.173588 -0.009343 0.005852 -0.000215 0.011027 -0.063182 0.026187 -0.025423 0.022726 -0.087387 -0.050301 -0.039594 0.089895 5.006699 5.894771 -1.948739 -0.018929 5.402106 -0.051295 3.723219 0.000915 239 F 7.813911 21.657303 13.388120 -0.197760 15.744028 0.22998178E+03 0.44166302E+04 4.851970 4.614285 0.697960 2.467763 0.997054 19.091649 43.091327 0.918675 0.347174 -1.162753 0.005574 -0.001877 -0.005542 0.008081 0.010963 0.037621 0.033616 0.001414 0.209741 -0.046424 -0.045458 0.091882 4.989503 4.050138 -0.003616 0.345133 4.190590 0.548583 6.727782 0.000777 240 F 2.593857 3.047818 14.565129 -0.210394 16.499806 0.23184797E+03 0.44478701E+04 4.995642 4.592605 0.831819 2.512199 0.997565 19.046874 42.541563 0.935860 0.341151 -1.171423 -0.003259 0.000946 -0.005839 0.006753 0.038097 -0.011918 -0.047232 -0.092454 -0.070772 -0.050878 -0.041174 0.092051 5.318225 4.102768 0.344031 -0.259899 6.842824 -1.804860 5.009083 0.000786 241 F 9.381657 2.114718 16.045630 -0.190777 14.575548 0.20934114E+03 0.39170541E+04 4.517978 4.340520 0.774604 2.491609 0.998552 18.759867 41.456498 0.969931 0.337489 -1.173929 0.006753 -0.002719 -0.003733 0.008181 -0.017319 -0.067569 0.010755 0.048432 0.088435 -0.052306 -0.038403 0.090708 4.622080 5.406998 -0.884644 -1.096702 4.169673 0.363051 4.289570 0.000089 242 F 13.351680 22.137229 14.121875 -0.204190 16.061896 0.22880916E+03 0.43868820E+04 4.900972 4.574823 0.681237 2.440351 0.998878 19.289912 43.450658 0.931359 0.343010 -1.166695 0.000959 0.008551 -0.001087 0.008673 0.028492 0.042101 0.046480 -0.006123 0.085695 -0.042962 -0.041621 0.084582 5.143035 5.013604 1.107597 1.679013 4.820060 1.225775 5.595439 0.000562 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.859185 The total net atomic charge of the unit cell is 0.000008 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= 113456 The rms potential error without charges in kcal/mol is= 5.86082 The rms potential error with partial charges in kcal/mol is= 1.35884 The RRMSE value at monopole order= 0.23185 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34101 The RRMSE value at monopole order with cloud penetration is= 0.22881 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66924 The RRMSE value at dipole order= 0.11419 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64813 The RRMSE value at dipole order with cloud penetration= 0.11059 ****************************************************** 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.