64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.285000 0.000000 0.000000 }, { 5.117126 10.378789 0.000000 }, { 4.796008 -1.203905 12.574055 }] Tm 11.540277 6.701773 8.546459 2.148962 Tm 9.173295 1.275565 8.684900 2.065455 Tm 8.657857 2.473111 4.027596 2.148962 Tm 11.024839 7.899319 3.889155 2.065457 H 17.616335 8.505903 7.572096 0.135572 H 14.958737 7.168565 11.426044 0.135762 H 4.926299 5.584665 4.901367 0.138905 H 2.581799 0.668981 5.001959 0.135572 H 5.239397 2.006319 1.148011 0.135762 H 15.271835 3.590219 7.672688 0.138905 C 15.024104 7.233713 6.051893 -0.026145 C 7.515837 6.886174 6.386363 -0.024698 C 13.340805 8.890955 10.260429 0.659733 C 15.760874 8.097085 6.888067 0.001305 C 6.788462 5.982337 5.604256 -0.032607 C 17.135478 7.920293 7.032669 -0.128430 C 13.557961 7.392956 5.797897 0.705487 C 14.230344 9.060166 11.452449 -0.062870 C 14.993625 7.970569 11.895056 -0.113867 C 5.406767 6.175947 5.435764 -0.106718 C 8.347354 1.116616 11.817097 0.646238 C 9.198250 -0.094829 12.133963 -0.047168 C 9.011551 6.861934 6.563657 0.736210 C 7.456989 4.795994 4.986870 0.569839 C 15.145768 9.259628 7.602274 0.581161 C 5.174030 1.941171 6.522162 -0.026145 C 12.682297 2.288710 6.187692 -0.024698 C 6.857329 0.283929 2.313626 0.659733 C 4.437260 1.077799 5.685988 0.001305 C 13.409672 3.192547 6.969799 -0.032607 C 3.062656 1.254591 5.541386 -0.128431 C 6.640173 1.781928 6.776158 0.705487 C 5.967790 0.114718 1.121606 -0.062871 C 5.204509 1.204315 0.678999 -0.113862 C 4.506367 2.998937 7.138291 -0.106719 C 11.850780 8.058268 0.756958 0.646238 C 10.999884 9.269713 0.440092 -0.047163 C 11.186583 2.312950 6.010398 0.736210 C 12.741145 4.378890 7.587185 0.569839 C 5.052366 -0.084744 4.971781 0.581161 O 9.029742 -0.523162 7.100946 -0.600684 O 7.833454 -0.445424 9.660269 -0.655107 O 8.627683 4.483485 5.356547 -0.644622 O 9.431634 6.504055 7.689035 -0.702723 O 8.643853 1.866180 10.828399 -0.778606 O 6.841389 4.101211 4.124290 -0.623241 O 13.208772 7.600421 4.595817 -0.613816 O 13.046451 7.717612 9.908355 -0.731124 O 2.630299 2.552684 0.037722 -0.529957 O 10.565617 -0.701636 8.672326 -0.641668 O 9.731998 7.292003 5.638206 -0.735232 O 12.744110 7.287892 6.743466 -0.725350 O 11.168392 9.698046 5.473109 -0.600684 O 12.364680 9.620308 2.913786 -0.655107 O 11.570451 4.691399 7.217508 -0.644623 O 10.766500 2.670829 4.885020 -0.702723 O 11.554281 7.308704 1.745656 -0.778607 O 13.356745 5.073673 8.449765 -0.623240 O 6.989362 1.574463 7.978238 -0.613816 O 7.151683 1.457272 2.665700 -0.731124 O 17.567835 6.622200 12.536333 -0.529956 O 9.632517 9.876520 3.901729 -0.641668 O 10.466136 1.882881 6.935849 -0.735232 O 7.454024 1.886992 5.830589 -0.725350 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 11.540277 6.701773 8.546459 2.148962 59.976655 0.11628420E+04 0.31009345E+05 9.892454 8.951091 3.324964 2.880860 0.998663 61.506791 127.266336 0.888938 0.258382 -1.351889 -0.013035 0.018408 0.016211 0.027777 -0.001864 -0.137199 -0.170836 -0.124723 0.225927 -0.214449 -0.039960 0.254409 10.833125 12.058430 1.202568 1.278436 10.303074 2.091835 10.137871 0.000009 2 Tm 9.173295 1.275565 8.684900 2.065455 89.801453 0.19062809E+04 0.57640939E+05 13.377049 11.868304 2.146996 2.471286 0.999932 66.045479 146.513682 0.731039 0.277091 -1.325701 -0.016123 0.041428 0.003819 0.044618 0.055029 0.006631 -0.020521 -0.053603 -0.350404 -0.119931 -0.000499 0.120430 14.965299 12.934313 0.515848 -3.470367 13.774022 -2.441446 18.187562 0.000007 3 Tm 8.657857 2.473111 4.027596 2.148962 59.976651 0.11628419E+04 0.31009341E+05 9.892453 8.951091 3.324965 2.880861 0.998663 61.506787 127.266325 0.888938 0.258382 -1.351889 0.013035 -0.018409 -0.016211 0.027777 -0.001864 -0.137199 -0.170836 -0.124723 0.225927 -0.214449 -0.039960 0.254408 10.833125 12.058430 1.202568 1.278435 10.303074 2.091835 10.137871 0.000009 4 Tm 11.024839 7.899319 3.889155 2.065457 89.801292 0.19062766E+04 0.57640774E+05 13.377030 11.868287 2.146995 2.471286 0.999932 66.045458 146.513573 0.731039 0.277090 -1.325701 0.016122 -0.041427 -0.003819 0.044618 0.055029 0.006631 -0.020521 -0.053603 -0.350403 -0.119931 -0.000499 0.120430 14.965277 12.934293 0.515847 -3.470362 13.774002 -2.441441 18.187534 0.000009 5 H 17.616335 8.505903 7.572096 0.135572 1.075243 0.81475504E+01 0.80214481E+02 1.736870 1.675261 -0.944764 2.449958 0.998669 3.325673 9.271325 0.481628 1.291722 -0.708495 0.019371 0.023634 0.027668 0.041223 0.006003 0.006310 0.008508 0.007374 -0.012387 -0.011532 -0.002888 0.014420 1.749003 1.812837 0.202988 0.164472 1.820639 0.320495 1.613533 0.000003 6 H 14.958737 7.168565 11.426044 0.135762 1.016019 0.74259430E+01 0.71380569E+02 1.667348 1.595291 -0.869323 2.487608 0.999228 3.233262 8.884471 0.495814 1.285166 -0.709934 0.001244 -0.036342 -0.023926 0.043528 -0.004159 0.003859 0.006461 -0.027763 0.000731 -0.016098 -0.000455 0.016553 1.691014 1.391670 0.007250 0.158576 1.906424 0.356708 1.774948 0.000005 7 H 4.926299 5.584665 4.901367 0.138905 1.033295 0.76880952E+01 0.74478363E+02 1.677716 1.616117 -0.924495 2.462867 0.998848 3.263580 8.976824 0.496291 1.273967 -0.712118 -0.021452 -0.025812 -0.030033 0.045038 0.005561 0.008007 0.010887 0.007730 -0.004613 -0.013371 -0.003122 0.016493 1.697476 1.712999 0.180360 0.188761 1.830917 0.291801 1.548512 0.000005 8 H 2.581799 0.668981 5.001959 0.135572 1.075243 0.81475505E+01 0.80214477E+02 1.736869 1.675260 -0.944764 2.449958 0.998669 3.325673 9.271323 0.481628 1.291721 -0.708496 -0.019371 -0.023634 -0.027668 0.041223 0.006003 0.006311 0.008508 0.007374 -0.012387 -0.011532 -0.002888 0.014420 1.749003 1.812837 0.202988 0.164472 1.820639 0.320495 1.613533 0.000003 9 H 5.239397 2.006319 1.148011 0.135762 1.016023 0.74259729E+01 0.71380925E+02 1.667351 1.595294 -0.869326 2.487606 0.999228 3.233267 8.884488 0.495813 1.285166 -0.709934 -0.001244 0.036342 0.023925 0.043528 -0.004159 0.003859 0.006461 -0.027763 0.000731 -0.016098 -0.000455 0.016553 1.691018 1.391672 0.007250 0.158577 1.906429 0.356710 1.774952 0.000005 10 H 15.271835 3.590219 7.672688 0.138905 1.033296 0.76881039E+01 0.74478484E+02 1.677718 1.616120 -0.924495 2.462867 0.998848 3.263582 8.976838 0.496290 1.273969 -0.712118 0.021452 0.025812 0.030033 0.045038 0.005561 0.008007 0.010887 0.007730 -0.004613 -0.013371 -0.003122 0.016493 1.697479 1.713002 0.180360 0.188762 1.830920 0.291802 1.548514 0.000005 11 C 15.024104 7.233713 6.051893 -0.026145 38.435957 0.44534314E+03 0.10448489E+05 9.874864 7.018479 0.017824 2.020061 0.998765 26.984888 75.480230 0.629397 0.414784 -1.073885 0.034329 -0.004481 0.003597 0.034807 0.002412 -0.014711 -0.026061 -0.023892 0.118631 -0.035031 -0.018492 0.053523 12.365305 18.627178 -2.786124 1.211366 11.155737 3.216422 7.313001 0.000006 12 C 7.515837 6.886174 6.386363 -0.024698 39.609758 0.44464718E+03 0.10432256E+05 10.078495 7.011780 -0.044091 1.997199 0.998688 27.055208 75.776230 0.629609 0.414641 -1.073548 -0.041297 -0.002106 0.006794 0.041905 -0.003786 -0.003744 -0.038400 -0.036101 0.094151 -0.036065 -0.021867 0.057931 12.782767 19.874700 -1.044536 0.024993 11.426069 3.561772 7.047531 0.000007 13 C 13.340805 8.890955 10.260429 0.659733 23.753339 0.25085145E+03 0.52514919E+04 7.854666 5.772192 -0.421643 1.917471 0.998716 22.895815 66.622515 0.587413 0.498077 -0.996007 -0.042810 -0.035532 -0.050528 0.075155 -0.063253 -0.108748 0.012714 0.077565 -0.024612 -0.108668 -0.038867 0.147536 9.462752 6.779277 0.826762 4.044067 9.792919 0.528676 11.816060 0.000006 14 C 15.760874 8.097085 6.888067 0.001305 37.056909 0.43098273E+03 0.10029539E+05 9.642923 6.913509 0.150834 2.065046 0.999345 26.614522 74.153452 0.632873 0.415880 -1.073124 0.019985 -0.032169 -0.004221 0.038106 -0.000781 0.008459 -0.023928 -0.001865 0.083688 -0.024926 -0.015164 0.040090 11.862522 15.134439 -3.018028 -0.492305 12.598355 4.746613 7.854772 0.000006 15 C 6.788462 5.982337 5.604256 -0.032607 39.131059 0.44300287E+03 0.10387471E+05 9.994174 7.005077 0.179079 2.067520 0.999377 27.182024 76.190508 0.628857 0.415385 -1.072714 -0.028276 0.023561 0.014453 0.039542 -0.001385 0.017475 -0.000825 0.005687 0.048429 -0.015179 -0.010814 0.025993 12.541478 15.807758 -3.211540 -0.165803 14.801294 4.434040 7.015381 0.000008 16 C 17.135478 7.920293 7.032669 -0.128430 34.748829 0.42925396E+03 0.10081168E+05 9.323104 6.957100 0.100687 2.010590 0.999474 29.270674 84.692341 0.616788 0.422837 -1.057881 -0.016101 -0.019852 0.007646 0.026680 0.016244 0.000201 -0.012219 -0.024847 0.093753 -0.036557 0.001025 0.035532 11.164480 16.476769 -3.879401 -1.324772 10.431482 3.154824 6.585191 0.000008 17 C 13.557961 7.392956 5.797897 0.705487 21.238512 0.23035021E+03 0.47208261E+04 7.357880 5.579606 -0.479848 1.923569 0.998400 21.804208 62.784614 0.589694 0.506815 -0.991639 -0.061381 0.024145 -0.003206 0.066037 -0.000432 -0.016612 0.030915 -0.214910 -0.125356 -0.092472 -0.041369 0.133841 8.653549 12.551250 -1.115958 0.882507 4.993738 -1.251567 8.415658 0.000006 18 C 14.230344 9.060166 11.452449 -0.062870 41.618439 0.47747187E+03 0.11456603E+05 10.548653 7.333947 -0.012838 1.994438 0.999188 28.373457 81.590634 0.604281 0.422434 -1.063622 0.033648 -0.008969 0.044847 0.056779 -0.002653 -0.019829 0.012811 0.026992 -0.017000 -0.024772 -0.005230 0.030002 13.506348 10.195286 -1.211382 7.635754 11.360707 1.387715 18.963051 0.000008 19 C 14.993625 7.970569 11.895056 -0.113867 36.600273 0.44107914E+03 0.10476139E+05 9.820377 7.169908 -0.104917 1.944465 0.999066 29.803078 87.992548 0.590037 0.437061 -1.044497 0.011633 0.025488 -0.010387 0.029881 0.017749 -0.030325 0.018350 -0.017806 -0.011969 -0.047041 0.021835 0.025207 11.888223 9.848261 -2.253398 6.898770 9.790184 -0.829635 16.026225 0.000011 20 C 5.406767 6.175947 5.435764 -0.106718 34.910729 0.43260210E+03 0.10182146E+05 9.401644 7.023946 -0.013271 1.976497 0.999193 29.194503 84.635170 0.608486 0.427666 -1.054614 0.018562 0.012889 -0.000727 0.022610 0.012435 0.006486 -0.005965 -0.020719 0.123300 -0.037634 -0.004512 0.042146 11.325352 16.157559 -4.272880 -0.529389 11.547881 2.840326 6.270615 0.000014 21 C 8.347354 1.116616 11.817097 0.646238 23.188511 0.25712012E+03 0.54062388E+04 7.712006 5.867993 -0.475245 1.907417 0.998226 22.801479 66.100456 0.580060 0.502197 -0.995760 -0.023398 0.083281 -0.032769 0.092504 0.067467 0.111917 0.052708 -0.030233 -0.050934 -0.124459 -0.030951 0.155410 8.691353 7.329810 -2.418372 -1.372205 8.545566 -2.201172 10.198682 0.000005 22 C 9.198250 -0.094829 12.133963 -0.047168 41.564454 0.48914725E+03 0.11810609E+05 10.461067 7.413834 -0.243273 1.909201 0.998836 28.764268 83.037775 0.601999 0.421383 -1.064036 0.011388 -0.047471 0.034159 0.059582 0.013208 -0.022386 -0.002685 0.015990 -0.008212 -0.022563 -0.007967 0.030531 12.767783 9.878988 -2.936234 6.036457 12.787412 0.254845 15.636949 0.000006 23 C 9.011551 6.861934 6.563657 0.736210 21.285555 0.22371251E+03 0.45638445E+04 7.449195 5.550445 -0.588216 1.891429 0.998040 21.710742 62.931252 0.581392 0.516412 -0.984308 0.067229 -0.012044 0.013866 0.069693 -0.023786 -0.024442 0.048341 -0.214748 -0.139577 -0.096150 -0.050510 0.146661 8.880720 13.610098 0.687318 -0.231680 5.599542 -1.687430 7.432521 0.000006 24 C 7.456989 4.795994 4.986870 0.569839 24.438791 0.27385546E+03 0.58182487E+04 7.811581 5.900890 -0.078005 2.011734 0.999733 23.498400 67.283666 0.604631 0.476810 -1.014195 0.003155 -0.029944 0.003491 0.030311 0.068678 0.002386 -0.096996 0.029196 0.102630 -0.128523 0.011037 0.117486 9.202575 9.542791 -2.335482 0.530327 11.739510 3.221279 6.325423 0.000008 25 C 15.145768 9.259628 7.602274 0.581161 22.137035 0.26317501E+03 0.55415477E+04 7.369371 5.817909 -0.156673 2.002282 0.999097 22.984718 65.733743 0.603114 0.482304 -1.010283 -0.020089 0.011095 0.036115 0.042789 0.073001 -0.030106 -0.080890 0.065913 -0.010651 -0.110699 -0.013087 0.123786 8.442395 7.961008 -3.145692 0.127764 9.526091 2.602207 7.840086 0.000008 26 C 5.174030 1.941171 6.522162 -0.026145 38.435958 0.44534313E+03 0.10448490E+05 9.874866 7.018480 0.017824 2.020061 0.998765 26.984888 75.480239 0.629397 0.414785 -1.073884 -0.034329 0.004481 -0.003597 0.034807 0.002412 -0.014711 -0.026061 -0.023892 0.118631 -0.035031 -0.018492 0.053523 12.365307 18.627181 -2.786124 1.211367 11.155739 3.216422 7.313003 0.000007 27 C 12.682297 2.288710 6.187692 -0.024698 39.609740 0.44464698E+03 0.10432250E+05 10.078491 7.011778 -0.044090 1.997200 0.998688 27.055201 75.776198 0.629609 0.414641 -1.073548 0.041297 0.002106 -0.006794 0.041905 -0.003786 -0.003744 -0.038400 -0.036101 0.094151 -0.036065 -0.021867 0.057932 12.782761 19.874693 -1.044536 0.024994 11.426063 3.561770 7.047528 0.000007 28 C 6.857329 0.283929 2.313626 0.659733 23.753341 0.25085148E+03 0.52514927E+04 7.854666 5.772192 -0.421644 1.917471 0.998716 22.895819 66.622532 0.587413 0.498077 -0.996007 0.042810 0.035532 0.050528 0.075155 -0.063252 -0.108748 0.012714 0.077565 -0.024612 -0.108668 -0.038867 0.147536 9.462752 6.779277 0.826762 4.044066 9.792920 0.528676 11.816059 0.000006 29 C 4.437260 1.077799 5.685988 0.001305 37.056917 0.43098285E+03 0.10029543E+05 9.642925 6.913510 0.150833 2.065046 0.999345 26.614526 74.153467 0.632873 0.415880 -1.073124 -0.019985 0.032169 0.004221 0.038106 -0.000781 0.008459 -0.023928 -0.001865 0.083688 -0.024926 -0.015164 0.040090 11.862523 15.134440 -3.018027 -0.492304 12.598356 4.746614 7.854773 0.000006 30 C 13.409672 3.192547 6.969799 -0.032607 39.131049 0.44300276E+03 0.10387468E+05 9.994173 7.005076 0.179080 2.067520 0.999377 27.182020 76.190492 0.628857 0.415385 -1.072714 0.028276 -0.023561 -0.014453 0.039542 -0.001385 0.017475 -0.000825 0.005686 0.048428 -0.015179 -0.010814 0.025993 12.541475 15.807759 -3.211540 -0.165803 14.801288 4.434037 7.015379 0.000008 31 C 3.062656 1.254591 5.541386 -0.128431 34.748833 0.42925404E+03 0.10081170E+05 9.323105 6.957101 0.100688 2.010590 0.999474 29.270677 84.692350 0.616788 0.422837 -1.057881 0.016101 0.019852 -0.007646 0.026680 0.016244 0.000201 -0.012219 -0.024847 0.093754 -0.036557 0.001025 0.035533 11.164481 16.476770 -3.879401 -1.324771 10.431482 3.154824 6.585191 0.000008 32 C 6.640173 1.781928 6.776158 0.705487 21.238512 0.23035021E+03 0.47208263E+04 7.357881 5.579606 -0.479849 1.923568 0.998400 21.804211 62.784631 0.589694 0.506815 -0.991639 0.061381 -0.024145 0.003206 0.066037 -0.000432 -0.016612 0.030915 -0.214910 -0.125356 -0.092472 -0.041369 0.133841 8.653550 12.551252 -1.115958 0.882507 4.993739 -1.251567 8.415659 0.000006 33 C 5.967790 0.114718 1.121606 -0.062871 41.618535 0.47747308E+03 0.11456640E+05 10.548670 7.333958 -0.012840 1.994437 0.999188 28.373488 81.590751 0.604280 0.422434 -1.063622 -0.033648 0.008969 -0.044847 0.056779 -0.002653 -0.019829 0.012811 0.026992 -0.016999 -0.024772 -0.005230 0.030002 13.506374 10.195305 -1.211383 7.635773 11.360723 1.387717 18.963093 0.000007 34 C 5.204509 1.204315 0.678999 -0.113862 36.600096 0.44107668E+03 0.10476065E+05 9.820339 7.169882 -0.104911 1.944467 0.999066 29.803004 87.992231 0.590039 0.437060 -1.044498 -0.011633 -0.025488 0.010387 0.029881 0.017749 -0.030324 0.018350 -0.017806 -0.011969 -0.047041 0.021835 0.025206 11.888174 9.848220 -2.253385 6.898736 9.790148 -0.829624 16.026154 0.000011 35 C 4.506367 2.998937 7.138291 -0.106719 34.910747 0.43260234E+03 0.10182154E+05 9.401649 7.023949 -0.013272 1.976497 0.999193 29.194512 84.635222 0.608485 0.427666 -1.054614 -0.018562 -0.012889 0.000727 0.022610 0.012435 0.006486 -0.005965 -0.020719 0.123300 -0.037634 -0.004512 0.042146 11.325358 16.157569 -4.272882 -0.529388 11.547887 2.840327 6.270618 0.000013 36 C 11.850780 8.058268 0.756958 0.646238 23.188521 0.25712027E+03 0.54062425E+04 7.712009 5.867994 -0.475244 1.907417 0.998226 22.801482 66.100464 0.580059 0.502197 -0.995760 0.023398 -0.083281 0.032769 0.092505 0.067467 0.111917 0.052708 -0.030233 -0.050934 -0.124459 -0.030951 0.155410 8.691355 7.329812 -2.418374 -1.372204 8.545569 -2.201173 10.198685 0.000005 37 C 10.999884 9.269713 0.440092 -0.047163 41.564224 0.48914420E+03 0.11810514E+05 10.461019 7.413803 -0.243262 1.909205 0.998836 28.764171 83.037338 0.602002 0.421382 -1.064036 -0.011388 0.047471 -0.034160 0.059582 0.013208 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22.984717 65.733740 0.603114 0.482304 -1.010283 0.020089 -0.011095 -0.036115 0.042789 0.073000 -0.030106 -0.080890 0.065913 -0.010651 -0.110699 -0.013086 0.123786 8.442394 7.961007 -3.145691 0.127764 9.526089 2.602206 7.840085 0.000008 41 O 9.029742 -0.523162 7.100946 -0.600684 38.639061 0.66011437E+03 0.16744278E+05 9.232443 8.119803 0.018602 2.041861 0.993850 29.136172 79.287586 0.644697 0.374544 -1.124295 -0.032704 -0.064772 -0.037931 0.081876 0.001994 0.014731 -0.073189 0.100767 -0.142024 -0.111772 0.035217 0.076555 10.277129 12.189927 -3.835151 2.197987 11.196942 -0.721546 7.444518 0.000006 42 O 7.833454 -0.445424 9.660269 -0.655107 42.526141 0.69682435E+03 0.17993106E+05 9.929206 8.390683 -0.103894 1.975353 0.996648 30.694240 85.461717 0.626067 0.378881 -1.116274 -0.063537 -0.013316 0.048346 0.080942 -0.101911 -0.076413 -0.026929 -0.031364 -0.018211 -0.142860 0.027647 0.115213 11.148482 7.616606 -1.756092 1.959827 13.028037 -4.613497 12.800803 0.000007 43 O 8.627683 4.483485 5.356547 -0.644622 41.127408 0.66479050E+03 0.16884755E+05 9.581160 8.098908 0.212942 2.088461 0.995565 29.757715 80.907422 0.651773 0.369998 -1.128261 -0.003528 0.068821 0.102604 0.123598 0.002176 0.038341 -0.064778 0.133271 -0.092252 -0.110368 0.014140 0.096229 10.881361 15.210045 -2.704183 1.807356 11.392898 0.339577 6.041140 0.000010 44 O 9.431634 6.504055 7.689035 -0.702723 38.090705 0.61074746E+03 0.15205328E+05 9.036618 7.689804 0.340668 2.122448 0.996876 30.019858 81.131698 0.677598 0.363078 -1.132217 -0.098499 -0.063991 -0.071730 0.137630 -0.028077 -0.006745 0.005378 -0.114004 -0.005082 -0.063163 -0.001914 0.065077 9.930847 12.133446 -1.555933 3.829561 7.002766 -2.110502 10.656330 0.000015 45 O 8.643853 1.866180 10.828399 -0.778606 47.044049 0.74125859E+03 0.19416095E+05 10.415515 8.499733 0.159209 2.023020 0.997830 32.795034 91.619257 0.639797 0.365487 -1.127666 -0.113297 0.039253 0.151373 0.193109 0.055965 0.050352 0.016612 -0.049227 0.162710 -0.096231 0.005570 0.090661 11.775191 6.589350 0.300668 -1.630642 10.829738 -4.533819 17.906483 0.000017 46 O 6.841389 4.101211 4.124290 -0.623241 33.326027 0.52865102E+03 0.12669420E+05 8.173804 7.084377 0.491662 2.178488 0.998169 28.847486 75.991335 0.717882 0.356013 -1.140083 -0.113728 0.051241 0.025745 0.127368 0.078394 0.052866 0.000469 -0.054022 0.120332 -0.115178 0.027137 0.088041 8.929961 7.071351 1.327660 1.678742 11.087539 3.712765 8.630994 0.000017 47 O 13.208772 7.600421 4.595817 -0.613816 38.422443 0.56855117E+03 0.13865190E+05 9.115892 7.408140 0.293939 2.137212 0.995587 28.364878 75.186235 0.693857 0.361976 -1.136225 0.081709 0.041938 -0.002592 0.091880 -0.011060 0.008641 -0.013634 -0.153586 0.153701 -0.103583 0.037591 0.065992 10.512195 10.784181 -2.696267 5.032259 7.285042 -3.253649 13.467364 0.000012 48 O 13.046451 7.717612 9.908355 -0.731124 46.719492 0.67951423E+03 0.17391581E+05 10.415655 8.142293 0.125393 2.037504 0.997737 31.224553 85.834188 0.654093 0.365869 -1.128953 0.161376 0.057165 0.050339 0.178449 -0.036357 -0.054461 0.038743 -0.017084 -0.047984 -0.063809 -0.022867 0.086676 12.271947 8.915211 4.636205 3.714104 15.726428 5.863796 12.174201 0.000014 49 O 2.630299 2.552684 0.037722 -0.529957 28.994982 0.43426765E+03 0.99116764E+04 7.382319 6.371354 0.592770 2.226183 0.998524 27.400336 70.521053 0.765560 0.350540 -1.144099 0.027063 0.032924 -0.039226 0.057924 0.064514 0.009286 0.072198 0.082680 0.086909 -0.116711 0.018567 0.098144 7.818390 8.782790 -1.892589 -3.527921 5.827883 1.239228 8.844498 0.000016 50 O 10.565617 -0.701636 8.672326 -0.641668 31.837520 0.56198729E+03 0.13691309E+05 7.933485 7.354549 0.443388 2.163464 0.997764 29.209079 77.865427 0.696580 0.360925 -1.134899 0.033666 -0.101869 -0.002217 0.107311 0.065999 0.010924 -0.015177 0.035971 0.169401 -0.098888 0.040157 0.058731 8.251283 6.535832 -0.001240 0.669115 7.053743 1.992842 11.164275 0.000012 51 O 9.731998 7.292003 5.638206 -0.735232 52.578699 0.78870545E+03 0.20933717E+05 11.287415 8.820689 0.052662 2.005253 0.997359 31.730998 88.567763 0.623811 0.369932 -1.126847 -0.045950 -0.008801 0.086722 0.098537 -0.008827 -0.058701 0.024052 -0.180130 -0.107592 -0.115673 0.001769 0.113904 13.391988 16.316178 5.437470 -6.694257 11.413577 -4.906884 12.446210 0.000012 52 O 12.744110 7.287892 6.743466 -0.725350 47.632633 0.83408152E+03 0.22443076E+05 10.552104 9.118806 -0.095479 1.960852 0.996604 31.804485 89.294242 0.608882 0.373851 -1.124221 0.077569 0.044070 -0.076286 0.117382 0.004181 -0.037644 0.017926 -0.171859 -0.120967 -0.093750 -0.014505 0.108254 11.547070 13.969449 1.598169 -4.520973 8.793649 -1.952961 11.878112 0.000009 53 O 11.168392 9.698046 5.473109 -0.600684 38.639075 0.66011468E+03 0.16744288E+05 9.232446 8.119805 0.018601 2.041860 0.993850 29.136176 79.287606 0.644697 0.374544 -1.124294 0.032704 0.064772 0.037931 0.081876 0.001994 0.014731 -0.073189 0.100767 -0.142025 -0.111772 0.035217 0.076555 10.277132 12.189930 -3.835152 2.197988 11.196946 -0.721546 7.444520 0.000006 54 O 12.364680 9.620308 2.913786 -0.655107 42.526136 0.69682427E+03 0.17993104E+05 9.929204 8.390681 -0.103894 1.975353 0.996648 30.694243 85.461718 0.626067 0.378881 -1.116274 0.063537 0.013316 -0.048346 0.080942 -0.101911 -0.076413 -0.026929 -0.031364 -0.018211 -0.142860 0.027647 0.115213 11.148479 7.616604 -1.756092 1.959826 13.028036 -4.613496 12.800798 0.000007 55 O 11.570451 4.691399 7.217508 -0.644623 41.127421 0.66479076E+03 0.16884763E+05 9.581162 8.098910 0.212942 2.088460 0.995565 29.757721 80.907442 0.651773 0.369998 -1.128261 0.003528 -0.068821 -0.102604 0.123598 0.002176 0.038341 -0.064779 0.133271 -0.092252 -0.110368 0.014140 0.096228 10.881364 15.210048 -2.704185 1.807356 11.392902 0.339577 6.041142 0.000010 56 O 10.766500 2.670829 4.885020 -0.702723 38.090703 0.61074743E+03 0.15205327E+05 9.036618 7.689804 0.340668 2.122448 0.996876 30.019858 81.131697 0.677598 0.363078 -1.132217 0.098499 0.063991 0.071730 0.137630 -0.028077 -0.006745 0.005378 -0.114003 -0.005081 -0.063163 -0.001914 0.065076 9.930847 12.133446 -1.555933 3.829560 7.002766 -2.110502 10.656330 0.000015 57 O 11.554281 7.308704 1.745656 -0.778607 47.044104 0.74125974E+03 0.19416133E+05 10.415524 8.499740 0.159208 2.023020 0.997830 32.795053 91.619337 0.639796 0.365487 -1.127666 0.113298 -0.039254 -0.151373 0.193109 0.055964 0.050352 0.016612 -0.049227 0.162710 -0.096230 0.005570 0.090660 11.775201 6.589356 0.300668 -1.630644 10.829747 -4.533821 17.906499 0.000016 58 O 13.356745 5.073673 8.449765 -0.623240 33.325961 0.52864973E+03 0.12669381E+05 8.173792 7.084367 0.491665 2.178490 0.998169 28.847463 75.991238 0.717882 0.356013 -1.140083 0.113728 -0.051241 -0.025745 0.127368 0.078394 0.052866 0.000469 -0.054021 0.120332 -0.115178 0.027137 0.088041 8.929947 7.071341 1.327657 1.678739 11.087519 3.712758 8.630980 0.000017 59 O 6.989362 1.574463 7.978238 -0.613816 38.422487 0.56855190E+03 0.13865213E+05 9.115902 7.408147 0.293938 2.137212 0.995587 28.364884 75.186279 0.693856 0.361976 -1.136225 -0.081709 -0.041938 0.002592 0.091880 -0.011060 0.008641 -0.013634 -0.153586 0.153701 -0.103583 0.037591 0.065992 10.512208 10.784195 -2.696272 5.032267 7.285050 -3.253654 13.467378 0.000012 60 O 7.151683 1.457272 2.665700 -0.731124 46.719518 0.67951467E+03 0.17391595E+05 10.415660 8.142297 0.125392 2.037504 0.997737 31.224559 85.834219 0.654093 0.365870 -1.128953 -0.161375 -0.057165 -0.050339 0.178448 -0.036356 -0.054461 0.038743 -0.017084 -0.047984 -0.063810 -0.022867 0.086676 12.271953 8.915215 4.636208 3.714106 15.726436 5.863800 12.174207 0.000014 61 O 17.567835 6.622200 12.536333 -0.529956 28.994954 0.43426714E+03 0.99116617E+04 7.382314 6.371350 0.592772 2.226184 0.998524 27.400325 70.521011 0.765560 0.350540 -1.144099 -0.027063 -0.032924 0.039226 0.057924 0.064514 0.009286 0.072197 0.082679 0.086909 -0.116710 0.018567 0.098144 7.818384 8.782783 -1.892587 -3.527918 5.827878 1.239226 8.844492 0.000016 62 O 9.632517 9.876520 3.901729 -0.641668 31.837544 0.56198785E+03 0.13691326E+05 7.933489 7.354553 0.443387 2.163464 0.997764 29.209091 77.865473 0.696579 0.360925 -1.134899 -0.033666 0.101869 0.002217 0.107311 0.065999 0.010924 -0.015178 0.035971 0.169401 -0.098889 0.040157 0.058731 8.251288 6.535836 -0.001240 0.669116 7.053747 1.992843 11.164281 0.000012 63 O 10.466136 1.882881 6.935849 -0.735232 52.578649 0.78870453E+03 0.20933686E+05 11.287407 8.820683 0.052664 2.005254 0.997359 31.730983 88.567698 0.623811 0.369932 -1.126848 0.045950 0.008801 -0.086722 0.098537 -0.008828 -0.058701 0.024052 -0.180130 -0.107592 -0.115673 0.001769 0.113904 13.391978 16.316165 5.437465 -6.694252 11.413567 -4.906880 12.446202 0.000011 64 O 7.454024 1.886992 5.830589 -0.725350 47.632632 0.83408150E+03 0.22443075E+05 10.552104 9.118806 -0.095478 1.960852 0.996604 31.804485 89.294242 0.608882 0.373851 -1.124221 -0.077569 -0.044070 0.076286 0.117382 0.004181 -0.037644 0.017926 -0.171859 -0.120967 -0.093750 -0.014505 0.108254 11.547070 13.969448 1.598169 -4.520973 8.793649 -1.952962 11.878113 0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000574 The total net atomic charge of the unit cell is 0.000001 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= 86228 The rms potential error without charges in kcal/mol is= 13.58509 The rms potential error with partial charges in kcal/mol is= 2.70339 The RRMSE value at monopole order= 0.19900 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.69878 The RRMSE value at monopole order with cloud penetration is= 0.19866 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53445 The RRMSE value at dipole order= 0.03934 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53121 The RRMSE value at dipole order with cloud penetration= 0.03910 ****************************************************** 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.