86 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.314200 0.000000 0.000000 }, { 4.251659 9.397133 0.000000 }, { 0.996236 0.642720 11.356282 }] Mn 8.769205 6.295038 5.509046 1.072298 Mn 5.713859 4.323888 0.169095 1.072297 Mn 6.792890 3.744815 5.847236 1.072310 Mn 9.848236 5.715965 11.187187 1.072293 Mn 8.816661 3.961422 8.517211 1.085917 Mn 6.745434 6.078431 2.839071 1.085951 H 8.633747 3.427397 10.913387 0.512323 H 10.955045 8.824329 5.768991 0.132873 H 12.296907 5.404734 7.097676 0.126575 H 13.473183 6.429773 8.937394 0.126517 H 13.354570 8.841915 9.085026 0.129039 H 5.188176 5.649488 7.835835 0.011134 H 9.378604 3.907939 6.121036 0.512323 H 3.504657 4.017727 11.265432 0.132872 H 6.067072 1.385569 9.936747 0.126574 H 4.648294 0.736414 8.097029 0.126516 H 2.499516 1.838800 7.949397 0.129037 H 8.774398 7.963133 9.198588 0.011133 H 6.928348 6.612456 0.442895 0.512323 H 4.607050 1.215524 5.587291 0.132872 H 3.265188 4.635119 4.258606 0.126575 H 2.088912 3.610080 2.418888 0.126516 H 2.207525 1.197938 2.271256 0.129039 H 10.373919 4.390365 3.520447 0.011133 H 6.183491 6.131914 5.235246 0.512324 H 12.057438 6.022126 0.090850 0.132871 H 9.495023 8.654284 1.419535 0.126574 H 10.913801 9.303439 3.259253 0.126515 H 13.062579 8.201053 3.406885 0.129037 H 6.787697 2.076720 2.157694 0.011132 C 7.807038 1.191907 7.471298 0.591854 C 12.157515 9.077081 7.455399 -0.039357 C 11.497440 8.386398 6.452639 -0.066876 C 12.306788 6.336040 7.264614 -0.040368 C 12.957236 6.984579 8.279865 -0.086932 C 12.888158 8.356024 8.386614 -0.086693 C 5.842197 5.191746 8.464973 0.521627 C 11.756111 3.739643 9.563125 0.591855 C 2.778703 3.026360 9.579024 -0.039357 C 3.680067 3.343037 10.581784 -0.066872 C 5.214497 1.760464 9.769809 -0.040366 C 4.355498 1.435186 8.754558 -0.086934 C 3.134467 2.063451 8.647809 -0.086692 C 8.921845 7.178574 8.569450 0.521628 C 7.755057 8.847946 3.884984 0.591854 C 3.404580 0.962772 3.900883 -0.039357 C 4.064655 1.653455 4.903643 -0.066879 C 3.255307 3.703813 4.091668 -0.040368 C 2.604859 3.055274 3.076417 -0.086931 C 2.673937 1.683829 2.969668 -0.086693 C 9.719898 4.848107 2.891309 0.521626 C 3.805984 6.300210 1.793157 0.591854 C 12.783392 7.013493 1.777258 -0.039358 C 11.882028 6.696816 0.774498 -0.066873 C 10.347598 8.279389 1.586473 -0.040363 C 11.206597 8.604667 2.601724 -0.086933 C 12.427628 7.976402 2.708473 -0.086689 C 6.640250 2.861279 2.786832 0.521626 N 11.574940 7.041680 6.373145 0.341608 N 4.873276 2.718116 10.661278 0.341614 N 3.987155 2.998173 4.983137 0.341609 N 10.688819 7.321737 0.695004 0.341617 O 10.931590 6.396390 5.395370 -0.525879 O 7.080394 1.709264 6.587098 -0.570067 O 8.450185 1.806457 8.362539 -0.571227 O 5.781806 5.597285 9.644777 -0.540467 O 8.496726 4.074951 10.670930 -1.046455 O 6.684192 4.426079 7.986987 -0.534490 O 4.730153 2.395546 0.282771 -0.525883 O 11.584287 4.614941 10.447325 -0.570070 O 10.931088 3.407006 8.671884 -0.571225 O 8.577258 7.400764 7.389646 -0.540466 O 8.845108 4.299708 6.363493 -1.046457 O 9.272352 6.095825 9.047436 -0.534489 O 4.630505 3.643463 5.960912 -0.525880 O 8.481701 8.330589 4.769184 -0.570059 O 7.111910 8.233396 2.993743 -0.571237 O 9.780289 4.442568 1.711505 -0.540460 O 7.065369 5.964902 0.685352 -1.046465 O 8.877903 5.613774 3.369295 -0.534493 O 10.831942 7.644307 11.073511 -0.525884 O 3.977808 5.424912 0.908957 -0.570062 O 4.631007 6.632847 2.684398 -0.571236 O 6.984837 2.639089 3.966636 -0.540461 O 6.716987 5.740145 4.992789 -1.046467 O 6.289743 3.944028 2.308846 -0.534495 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 Mn 8.769205 6.295038 5.509046 1.072298 102.323455 0.24311477E+04 0.83337275E+05 19.065000 17.107415 0.078313 1.835443 0.999474 52.370902 152.785449 0.395812 0.451428 -1.099958 -0.036054 -0.012997 0.001218 0.038344 0.010706 -0.024611 0.011248 -0.036492 -0.126661 -0.055316 0.012766 0.042550 20.896341 18.392886 4.282494 2.121082 20.252362 -0.629249 24.043774 4.668359 2 Mn 5.713859 4.323888 0.169095 1.072297 102.323746 0.24311554E+04 0.83337613E+05 19.065030 17.107435 0.078329 1.835445 0.999474 52.371182 152.786377 0.395812 0.451428 -1.099958 0.026704 0.027491 -0.001219 0.038345 -0.006637 0.000103 -0.027057 0.040168 -0.126667 -0.055315 0.012767 0.042548 20.896378 23.153162 2.128779 0.301029 15.492185 2.191874 24.043787 4.668362 3 Mn 6.792890 3.744815 5.847236 1.072310 102.323189 0.24311384E+04 0.83336849E+05 19.064947 17.107365 0.078317 1.835446 0.999474 52.370701 152.784599 0.395814 0.451427 -1.099959 0.036053 0.012997 -0.001218 0.038344 0.010705 -0.024608 0.011247 -0.036494 -0.126663 -0.055314 0.012763 0.042551 20.896285 18.392826 4.282478 2.121072 20.252329 -0.629276 24.043699 4.668355 4 Mn 9.848236 5.715965 11.187187 1.072293 102.323818 0.24311573E+04 0.83337710E+05 19.065052 17.107451 0.078327 1.835444 0.999474 52.371275 152.786771 0.395812 0.451428 -1.099957 -0.026704 -0.027490 0.001220 0.038345 -0.006637 0.000103 -0.027055 0.040168 -0.126668 -0.055314 0.012766 0.042548 20.896405 23.153201 2.128773 0.301003 15.492201 2.191890 24.043814 4.668365 5 Mn 8.816661 3.961422 8.517211 1.085917 111.594498 0.26909341E+04 0.94144540E+05 19.826913 17.720160 0.084126 1.842912 0.999604 51.628105 149.712670 0.400083 0.437586 -1.114079 0.004435 -0.006876 -0.000000 0.008182 -0.045376 -0.014089 -0.009091 -0.041063 0.187786 -0.083033 0.018507 0.064526 21.749708 22.574633 2.442389 3.393709 20.364557 2.189449 22.309934 4.717750 6 Mn 6.745434 6.078431 2.839071 1.085951 111.593875 0.26909096E+04 0.94143356E+05 19.826737 17.719995 0.084155 1.842925 0.999604 51.627674 149.710556 0.400089 0.437582 -1.114083 -0.004435 0.006876 -0.000000 0.008182 -0.045375 -0.014089 -0.009092 -0.041062 0.187788 -0.083033 0.018506 0.064527 21.749522 22.574452 2.442352 3.393664 20.364404 2.189419 22.309712 4.717733 7 H 8.633747 3.427397 10.913387 0.512323 0.243366 0.12592758E+01 0.79812871E+01 0.716291 0.718237 -1.432849 2.476196 0.999977 1.609402 3.923743 0.629083 1.536195 -0.660792 0.005683 -0.020155 0.007248 0.022159 -0.005144 0.002019 -0.004614 -0.013244 -0.013234 -0.006472 -0.005644 0.012116 0.714458 0.690629 0.000255 -0.003947 0.750440 -0.028443 0.702305 0.002147 8 H 10.955045 8.824329 5.768991 0.132873 1.036501 0.77310578E+01 0.76878947E+02 1.818326 1.720153 -1.562882 2.144218 0.991479 3.997333 12.078104 0.429152 1.435247 -0.674307 -0.025229 0.022355 -0.032293 0.046681 -0.005318 0.007129 -0.006207 -0.001487 0.015511 -0.008265 -0.005195 0.013460 1.855504 1.715608 -0.230122 0.372517 1.808824 -0.265154 2.042079 -0.000069 9 H 12.296907 5.404734 7.097676 0.126575 1.036154 0.77392687E+01 0.76410880E+02 1.777785 1.693394 -1.297207 2.277606 0.993751 3.719434 10.929566 0.446481 1.389464 -0.684867 -0.002792 -0.044709 -0.008381 0.045573 -0.003764 0.008359 0.003053 -0.027921 -0.007946 -0.018065 0.002050 0.016015 1.805687 1.476851 -0.099370 0.013218 2.407625 0.095295 1.532585 0.000056 10 H 13.473183 6.429773 8.937394 0.126517 1.069742 0.77156522E+01 0.76202410E+02 1.821851 1.692176 -1.264728 2.280448 0.992309 3.831437 11.300611 0.445615 1.391713 -0.683845 0.020668 -0.022620 0.032175 0.044431 -0.001933 0.012668 -0.000705 -0.020584 0.006543 -0.019029 0.007898 0.011132 1.892739 1.841416 -0.397526 0.358053 1.872711 -0.404712 1.964090 -0.000136 11 H 13.354570 8.841915 9.085026 0.129039 1.173585 0.89584086E+01 0.89938553E+02 1.803440 1.726888 -1.009011 2.405121 0.997583 3.438351 9.548594 0.488723 1.248327 -0.717561 0.021818 0.020625 0.030466 0.042774 0.001460 0.014055 0.004904 0.003321 0.015033 -0.012765 -0.004713 0.017478 1.807801 1.657387 0.181867 0.324250 1.810329 0.261323 1.955686 0.000512 12 H 5.188176 5.649488 7.835835 0.011134 1.636204 0.13295120E+02 0.14708249E+03 2.208507 2.059449 -1.200649 2.248052 0.994368 4.347053 12.604812 0.462803 1.196303 -0.726428 -0.036393 0.035109 -0.037957 0.063229 -0.004473 0.000629 -0.003514 -0.006373 0.010943 -0.007426 0.000318 0.007108 2.258657 2.505176 -0.478409 0.527327 1.933410 -0.287076 2.337385 0.002842 13 H 9.378604 3.907939 6.121036 0.512323 0.243365 0.12592741E+01 0.79812741E+01 0.716290 0.718237 -1.432850 2.476196 0.999977 1.609400 3.923738 0.629083 1.536196 -0.660792 0.016020 -0.013486 -0.007248 0.022159 -0.008370 -0.003372 0.003742 0.001015 -0.013234 -0.006472 -0.005644 0.012116 0.714457 0.740468 -0.022295 -0.027541 0.700600 0.008128 0.702304 0.002148 14 H 3.504657 4.017727 11.265432 0.132872 1.036507 0.77311134E+01 0.76879637E+02 1.818333 1.720159 -1.562884 2.144216 0.991479 3.997348 12.078159 0.429151 1.435246 -0.674307 -0.009967 0.032201 0.032293 0.046681 -0.004070 -0.002716 0.009053 -0.007008 0.015511 -0.008265 -0.005195 0.013460 1.855510 1.620139 -0.186926 -0.088022 1.904305 0.448699 2.042087 -0.000070 15 H 6.067072 1.385569 9.936747 0.126574 1.036156 0.77392889E+01 0.76411115E+02 1.777787 1.693395 -1.297199 2.277609 0.993751 3.719436 10.929568 0.446482 1.389463 -0.684867 0.041884 -0.015886 0.008381 0.045573 -0.012971 0.006228 0.006357 0.012777 -0.007946 -0.018065 0.002050 0.016015 1.805688 2.174830 -0.415165 0.092271 1.709649 -0.027239 1.532586 0.000054 16 H 4.648294 0.736414 8.097029 0.126516 1.069748 0.77157108E+01 0.76203136E+02 1.821858 1.692182 -1.264732 2.280445 0.992309 3.831452 11.300667 0.445615 1.391713 -0.683845 0.012089 -0.028155 -0.032174 0.044430 -0.009007 0.004579 0.011832 0.010684 0.006544 -0.019029 0.007898 0.011131 1.892747 1.568807 -0.274186 -0.221135 2.145336 0.493048 1.964098 -0.000135 17 H 2.499516 1.838800 7.949397 0.129037 1.173596 0.89585149E+01 0.89939867E+02 1.803449 1.726896 -1.009020 2.405114 0.997583 3.438371 9.548656 0.488723 1.248324 -0.717562 -0.027784 -0.011377 -0.030466 0.042773 0.002211 0.010262 0.010784 0.000001 0.015033 -0.012765 -0.004713 0.017478 1.807810 1.920956 0.062623 0.371751 1.546777 0.187701 1.955696 0.000510 18 H 8.774398 7.963133 9.198588 0.011133 1.636215 0.13295232E+02 0.14708402E+03 2.208515 2.059456 -1.200655 2.248048 0.994368 4.347070 12.604869 0.462803 1.196301 -0.726428 -0.016986 0.047630 0.037957 0.063229 -0.005346 -0.002943 0.002021 -0.002512 0.010942 -0.007426 0.000318 0.007108 2.258666 1.671225 -0.101093 -0.044180 2.767379 0.598780 2.337392 0.002842 19 H 6.928348 6.612456 0.442895 0.512323 0.243364 0.12592670E+01 0.79812188E+01 0.716289 0.718235 -1.432850 2.476197 0.999977 1.609398 3.923732 0.629083 1.536198 -0.660792 -0.005683 0.020155 -0.007248 0.022160 -0.005144 0.002019 -0.004614 -0.013244 -0.013235 -0.006472 -0.005644 0.012116 0.714456 0.690627 0.000255 -0.003947 0.750438 -0.028443 0.702303 0.002147 20 H 4.607050 1.215524 5.587291 0.132872 1.036502 0.77310646E+01 0.76879032E+02 1.818327 1.720154 -1.562883 2.144217 0.991479 3.997335 12.078111 0.429152 1.435247 -0.674307 0.025229 -0.022355 0.032293 0.046681 -0.005318 0.007129 -0.006207 -0.001487 0.015511 -0.008265 -0.005195 0.013460 1.855504 1.715609 -0.230122 0.372517 1.808825 -0.265154 2.042079 -0.000069 21 H 3.265188 4.635119 4.258606 0.126575 1.036148 0.77392181E+01 0.76410248E+02 1.777779 1.693389 -1.297197 2.277611 0.993751 3.719421 10.929515 0.446482 1.389464 -0.684867 0.002792 0.044709 0.008381 0.045573 -0.003764 0.008359 0.003053 -0.027921 -0.007947 -0.018065 0.002050 0.016015 1.805680 1.476846 -0.099369 0.013218 2.407616 0.095295 1.532580 0.000056 22 H 2.088912 3.610080 2.418888 0.126516 1.069746 0.77156927E+01 0.76202921E+02 1.821857 1.692181 -1.264736 2.280443 0.992309 3.831449 11.300660 0.445614 1.391714 -0.683845 -0.020668 0.022621 -0.032175 0.044431 -0.001933 0.012668 -0.000705 -0.020584 0.006544 -0.019030 0.007898 0.011132 1.892746 1.841422 -0.397529 0.358055 1.872718 -0.404714 1.964097 -0.000136 23 H 2.207525 1.197938 2.271256 0.129039 1.173580 0.89583544E+01 0.89937860E+02 1.803434 1.726882 -1.009004 2.405125 0.997583 3.438342 9.548557 0.488724 1.248327 -0.717561 -0.021818 -0.020625 -0.030467 0.042774 0.001460 0.014055 0.004904 0.003321 0.015033 -0.012765 -0.004713 0.017478 1.807794 1.657382 0.181867 0.324248 1.810322 0.261322 1.955678 0.000511 24 H 10.373919 4.390365 3.520447 0.011133 1.636217 0.13295256E+02 0.14708440E+03 2.208519 2.059460 -1.200658 2.248046 0.994368 4.347077 12.604907 0.462802 1.196303 -0.726427 0.036393 -0.035109 0.037957 0.063228 -0.004472 0.000629 -0.003514 -0.006374 0.010942 -0.007426 0.000318 0.007108 2.258670 2.505192 -0.478413 0.527331 1.933420 -0.287078 2.337398 0.002842 25 H 6.183491 6.131914 5.235246 0.512324 0.243364 0.12592635E+01 0.79811913E+01 0.716288 0.718234 -1.432852 2.476197 0.999977 1.609395 3.923724 0.629083 1.536198 -0.660792 -0.016020 0.013486 0.007248 0.022159 -0.008370 -0.003372 0.003742 0.001015 -0.013234 -0.006472 -0.005644 0.012116 0.714455 0.740465 -0.022295 -0.027541 0.700598 0.008128 0.702302 0.002148 26 H 12.057438 6.022126 0.090850 0.132871 1.036512 0.77311548E+01 0.76880146E+02 1.818337 1.720163 -1.562887 2.144214 0.991478 3.997359 12.078197 0.429151 1.435245 -0.674308 0.009967 -0.032201 -0.032293 0.046680 -0.004070 -0.002716 0.009053 -0.007008 0.015511 -0.008265 -0.005195 0.013460 1.855515 1.620143 -0.186927 -0.088022 1.904309 0.448700 2.042092 -0.000070 27 H 9.495023 8.654284 1.419535 0.126574 1.036156 0.77392913E+01 0.76411135E+02 1.777786 1.693395 -1.297193 2.277611 0.993751 3.719436 10.929563 0.446482 1.389461 -0.684867 -0.041884 0.015886 -0.008381 0.045573 -0.012971 0.006228 0.006357 0.012778 -0.007947 -0.018065 0.002050 0.016015 1.805688 2.174830 -0.415164 0.092271 1.709648 -0.027239 1.532585 0.000054 28 H 10.913801 9.303439 3.259253 0.126515 1.069756 0.77157829E+01 0.76204033E+02 1.821867 1.692190 -1.264741 2.280439 0.992309 3.831472 11.300743 0.445614 1.391713 -0.683845 -0.012089 0.028155 0.032174 0.044430 -0.009007 0.004579 0.011832 0.010684 0.006544 -0.019029 0.007898 0.011131 1.892757 1.568814 -0.274188 -0.221136 2.145348 0.493052 1.964107 -0.000134 29 H 13.062579 8.201053 3.406885 0.129037 1.173599 0.89585394E+01 0.89940156E+02 1.803450 1.726896 -1.009019 2.405113 0.997583 3.438375 9.548663 0.488723 1.248322 -0.717562 0.027784 0.011376 0.030466 0.042773 0.002211 0.010262 0.010784 0.000001 0.015033 -0.012765 -0.004713 0.017478 1.807811 1.920958 0.062623 0.371752 1.546778 0.187701 1.955696 0.000510 30 H 6.787697 2.076720 2.157694 0.011132 1.636226 0.13295347E+02 0.14708565E+03 2.208526 2.059466 -1.200665 2.248043 0.994368 4.347091 12.604955 0.462801 1.196302 -0.726428 0.016986 -0.047629 -0.037957 0.063228 -0.005346 -0.002943 0.002021 -0.002511 0.010942 -0.007426 0.000318 0.007108 2.258677 1.671232 -0.101093 -0.044180 2.767395 0.598784 2.337404 0.002842 31 C 7.807038 1.191907 7.471298 0.591854 23.827484 0.25322520E+03 0.52566622E+04 7.604896 5.636615 0.005893 2.058045 0.999487 22.400402 62.659104 0.627107 0.470502 -1.021249 0.002868 0.055611 -0.004091 0.055835 0.007967 -0.072423 -0.008982 0.105871 0.034521 -0.059859 -0.044927 0.104785 8.890939 6.035274 -0.000297 2.274734 13.364362 0.352798 7.273182 0.011958 32 C 12.157515 9.077081 7.455399 -0.039357 37.613565 0.44375624E+03 0.10403746E+05 9.678298 6.970332 0.094644 2.031210 0.999266 27.382409 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32.374901 0.45317972E+03 0.10794534E+05 8.929447 7.192024 -0.007920 1.983144 0.998844 29.146696 85.090067 0.600772 0.428019 -1.054063 -0.021406 0.020262 0.005072 0.029908 0.009878 0.003352 -0.002520 0.017128 -0.004376 -0.013487 -0.000583 0.014070 9.768659 7.383462 -1.248884 2.947072 12.769053 -0.261268 9.153463 -0.005690 36 C 12.888158 8.356024 8.386614 -0.086693 31.225301 0.42826188E+03 0.10054547E+05 8.665257 6.954811 -0.006929 1.976611 0.999573 29.081319 84.198808 0.615971 0.423538 -1.057181 -0.012399 -0.014381 -0.005916 0.019888 0.009781 -0.012942 -0.004107 0.048651 0.008195 -0.027676 -0.003566 0.031242 9.471054 6.522118 -1.377995 2.454011 13.645112 -0.900747 8.245932 0.026438 37 C 5.842197 5.191746 8.464973 0.521627 19.720836 0.23067190E+03 0.47061307E+04 6.631505 5.324297 0.294564 2.145729 0.999739 23.066541 65.225554 0.651442 0.460852 -1.020440 0.049102 -0.032386 0.037772 0.069904 0.087397 -0.011063 -0.033833 -0.046340 -0.187568 -0.076381 -0.051244 0.127625 7.207854 6.844027 -1.981466 -0.650520 5.429926 1.402060 9.349610 0.016752 38 C 11.756111 3.739643 9.563125 0.591855 23.827504 0.25322543E+03 0.52566694E+04 7.604906 5.636621 0.005890 2.058044 0.999487 22.400422 62.659217 0.627106 0.470502 -1.021248 -0.051849 0.020311 0.004091 0.055835 0.045022 -0.038037 -0.062282 -0.057925 0.034521 -0.059860 -0.044927 0.104787 8.890952 12.118793 -2.752737 1.259107 7.280872 1.927056 7.273189 0.011963 39 C 2.778703 3.026360 9.579024 -0.039357 37.613634 0.44375692E+03 0.10403768E+05 9.678314 6.970340 0.094640 2.031209 0.999266 27.382434 76.607328 0.636307 0.410577 -1.076442 0.023297 -0.016101 -0.005578 0.028864 0.023691 -0.004736 -0.005578 -0.020279 0.040511 -0.032539 0.008504 0.024035 11.656296 16.346822 -5.061719 1.112234 9.646975 2.602098 8.975092 -0.002647 40 C 3.680067 3.343037 10.581784 -0.066872 32.594227 0.43851371E+03 0.10365639E+05 9.034132 7.139323 -0.020266 1.987927 0.999029 28.615817 83.378917 0.594471 0.435875 -1.048674 0.008107 -0.006405 -0.008998 0.013701 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0.999573 29.081373 84.199032 0.615971 0.423538 -1.057181 0.018213 0.005369 0.005917 0.019889 0.024729 -0.009076 -0.010098 -0.017423 0.008192 -0.027676 -0.003566 0.031242 9.471074 11.399748 -3.584839 0.190921 8.767528 2.607125 8.245947 0.026491 44 C 8.921845 7.178574 8.569450 0.521628 19.720856 0.23067213E+03 0.47061375E+04 6.631514 5.324304 0.294560 2.145728 0.999739 23.066558 65.225653 0.651441 0.460852 -1.020439 0.009266 -0.058087 -0.037772 0.069905 0.040292 -0.035385 0.003868 0.161884 -0.187569 -0.076382 -0.051243 0.127625 7.207865 4.181886 -0.777001 1.009246 8.092087 -1.170631 9.349623 0.016754 45 C 7.755057 8.847946 3.884984 0.591854 23.827490 0.25322524E+03 0.52566632E+04 7.604897 5.636615 0.005888 2.058043 0.999487 22.400408 62.659119 0.627107 0.470502 -1.021249 -0.002867 -0.055611 0.004090 0.055835 0.007967 -0.072423 -0.008982 0.105872 0.034521 -0.059859 -0.044927 0.104786 8.890941 6.035276 -0.000296 2.274733 13.364367 0.352801 7.273180 0.011958 46 C 3.404580 0.962772 3.900883 -0.039357 37.613560 0.44375607E+03 0.10403741E+05 9.678297 6.970331 0.094643 2.031210 0.999266 27.382405 76.607192 0.636308 0.410576 -1.076442 -0.005065 0.027862 -0.005579 0.028863 0.008024 -0.007035 -0.002016 0.048978 0.040513 -0.032540 0.008504 0.024035 11.656274 6.983413 -0.825312 2.829203 19.010340 -0.059263 8.975070 -0.002573 47 C 4.064655 1.653455 4.903643 -0.066879 32.594408 0.43851682E+03 0.10365733E+05 9.034174 7.139357 -0.020291 1.987919 0.999029 28.615919 83.379365 0.594469 0.435876 -1.048673 -0.002493 0.010027 -0.008999 0.013701 -0.004806 -0.022069 -0.015312 0.031484 0.019973 -0.031320 -0.001368 0.032688 10.083600 6.709444 0.774218 2.772609 14.342715 1.854869 9.198641 0.019506 48 C 3.255307 3.703813 4.091668 -0.040368 28.389285 0.39833330E+03 0.92020114E+04 8.263218 6.811881 0.046322 2.025344 0.997733 27.709879 80.092238 0.606948 0.436836 -1.046994 0.013784 -0.012038 -0.008120 0.020021 0.000474 -0.016534 -0.011600 -0.016819 0.006288 -0.022655 0.001468 0.021187 8.869648 7.320518 -0.632941 3.385104 9.945606 0.286680 9.342820 0.019827 49 C 2.604859 3.055274 3.076417 -0.086931 32.374919 0.45318002E+03 0.10794543E+05 8.929451 7.192027 -0.007925 1.983142 0.998844 29.146711 85.090135 0.600772 0.428019 -1.054063 0.021408 -0.020262 -0.005072 0.029909 0.009878 0.003351 -0.002520 0.017127 -0.004377 -0.013486 -0.000584 0.014070 9.768664 7.383469 -1.248891 2.947075 12.769058 -0.261275 9.153464 -0.005676 50 C 2.673937 1.683829 2.969668 -0.086693 31.225268 0.42826139E+03 0.10054532E+05 8.665248 6.954805 -0.006921 1.976613 0.999573 29.081295 84.198685 0.615972 0.423538 -1.057181 0.012401 0.014381 0.005915 0.019889 0.009781 -0.012942 -0.004107 0.048650 0.008194 -0.027675 -0.003566 0.031241 9.471044 6.522112 -1.377997 2.454005 13.645103 -0.900747 8.245918 0.026430 51 C 9.719898 4.848107 2.891309 0.521626 19.720948 0.23067351E+03 0.47061739E+04 6.631538 5.324322 0.294541 2.145720 0.999739 23.066666 65.226081 0.651439 0.460853 -1.020439 -0.049101 0.032387 -0.037772 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1.987924 0.999029 28.615886 83.379199 0.594471 0.435875 -1.048674 -0.008108 0.006405 0.008999 0.013702 0.008651 -0.023047 -0.013795 -0.028005 0.019976 -0.031320 -0.001367 0.032688 10.083577 13.627163 -2.355657 2.832849 7.424945 1.761490 9.198624 0.019571 55 C 10.347598 8.279389 1.586473 -0.040363 28.389299 0.39833316E+03 0.92020075E+04 8.263218 6.811877 0.046329 2.025345 0.997733 27.709880 80.092237 0.606948 0.436836 -1.046994 0.005286 -0.017521 0.008120 0.020022 -0.006004 -0.017383 -0.010283 0.011816 0.006288 -0.022655 0.001468 0.021187 8.869651 9.024138 -1.403724 1.656585 8.241993 2.965954 9.342822 0.019897 56 C 11.206597 8.604667 2.601724 -0.086933 32.375098 0.45318271E+03 0.10794626E+05 8.929486 7.192049 -0.007932 1.983139 0.998844 29.146820 85.090574 0.600771 0.428019 -1.054063 0.009636 -0.027856 0.005071 0.029909 0.012953 -0.000915 0.004094 0.003531 -0.004376 -0.013487 -0.000583 0.014069 9.768706 10.915912 -2.847112 0.976786 9.236709 2.792758 9.153498 -0.005769 57 C 12.427628 7.976402 2.708473 -0.086689 31.225331 0.42826193E+03 0.10054549E+05 8.665260 6.954808 -0.006926 1.976611 0.999573 29.081348 84.198908 0.615972 0.423538 -1.057181 -0.018214 -0.005371 -0.005917 0.019890 0.024729 -0.009076 -0.010098 -0.017422 0.008193 -0.027676 -0.003566 0.031242 9.471060 11.399733 -3.584835 0.190922 8.767516 2.607120 8.245932 0.026497 58 C 6.640250 2.861279 2.786832 0.521626 19.720962 0.23067365E+03 0.47061784E+04 6.631545 5.324326 0.294537 2.145719 0.999739 23.066679 65.226159 0.651438 0.460853 -1.020438 -0.009267 0.058087 0.037772 0.069905 0.040293 -0.035385 0.003869 0.161885 -0.187569 -0.076382 -0.051243 0.127625 7.207899 4.181903 -0.777004 1.009251 8.092127 -1.170638 9.349668 0.016753 59 N 11.574940 7.041680 6.373145 0.341608 22.082159 0.25596230E+03 0.51813532E+04 6.515176 5.118305 0.170481 2.168878 0.999412 20.737085 52.296577 0.788372 0.383802 -1.104964 -0.032862 -0.033267 -0.053300 0.070904 0.000387 0.033884 0.012183 -0.046940 0.042938 -0.049272 0.011206 0.038066 7.280364 5.691442 -0.106324 2.618504 8.905846 0.473110 7.243803 0.008626 60 N 4.873276 2.718116 10.661278 0.341614 22.082142 0.25596203E+03 0.51813466E+04 6.515175 5.118303 0.170481 2.168878 0.999412 20.737073 52.296552 0.788372 0.383802 -1.104964 0.043855 0.016226 0.053300 0.070904 -0.017374 0.025068 0.025850 0.031571 0.042939 -0.049274 0.011207 0.038067 7.280362 8.279789 -1.277400 1.510430 6.317498 2.190663 7.243801 0.008589 61 N 3.987155 2.998173 4.983137 0.341609 22.082174 0.25596250E+03 0.51813586E+04 6.515180 5.118308 0.170477 2.168877 0.999412 20.737097 52.296626 0.788372 0.383802 -1.104964 0.032863 0.033267 0.053299 0.070904 0.000387 0.033884 0.012183 -0.046941 0.042938 -0.049272 0.011206 0.038066 7.280368 5.691446 -0.106324 2.618506 8.905851 0.473111 7.243807 0.008633 62 N 10.688819 7.321737 0.695004 0.341617 22.082159 0.25596223E+03 0.51813523E+04 6.515179 5.118306 0.170476 2.168876 0.999412 20.737085 52.296606 0.788372 0.383803 -1.104964 -0.043856 -0.016227 -0.053299 0.070904 -0.017374 0.025068 0.025850 0.031572 0.042940 -0.049274 0.011206 0.038068 7.280368 8.279796 -1.277401 1.510431 6.317503 2.190665 7.243806 0.008582 63 O 10.931590 6.396390 5.395370 -0.525879 38.010298 0.60875893E+03 0.15011346E+05 8.884536 7.620226 0.592603 2.236639 0.997670 27.659280 72.295535 0.694401 0.357702 -1.146449 0.047660 0.046990 0.044558 0.080405 0.088896 0.093772 0.107572 0.063545 0.196230 -0.137868 -0.066085 0.203953 9.682656 9.900076 2.493604 3.301149 7.922691 3.235981 11.225201 0.026985 64 O 7.080394 1.709264 6.587098 -0.570067 40.295698 0.60864466E+03 0.15099316E+05 9.357540 7.698132 0.106298 2.084474 0.994339 28.125450 75.214532 0.676199 0.365122 -1.133669 0.021632 -0.009642 0.012248 0.026663 -0.018933 -0.009707 -0.038578 0.095035 0.077914 -0.079148 0.037034 0.042114 10.377737 7.889120 -2.321088 3.090574 12.366863 -4.048533 10.877229 0.040139 65 O 8.450185 1.806457 8.362539 -0.571227 35.731060 0.52740976E+03 0.12580102E+05 8.491331 7.023557 0.521251 2.217561 0.997599 27.440270 71.146014 0.732104 0.350750 -1.149079 -0.011474 -0.014186 -0.027722 0.033187 0.043671 -0.017000 0.046456 0.064997 0.081211 -0.088850 0.038154 0.050696 9.463509 7.796774 3.219703 2.487625 12.409303 3.483011 8.184449 0.042686 66 O 5.781806 5.597285 9.644777 -0.540467 34.155671 0.51825218E+03 0.12335352E+05 8.318430 7.027489 0.489837 2.212809 0.996887 27.260824 71.125777 0.720121 0.357347 -1.141171 0.018198 -0.009796 -0.040118 0.045129 0.062616 -0.033203 0.025407 -0.035034 0.157166 -0.102499 0.038825 0.063675 9.115982 6.433701 -0.411570 -0.565625 5.789132 1.985102 15.125114 0.045760 67 O 8.496726 4.074951 10.670930 -1.046455 39.473564 0.82095310E+03 0.22032632E+05 9.401873 9.025465 -0.392609 1.875857 0.994012 33.210775 93.540629 0.613347 0.372094 -1.124001 -0.011969 0.072751 -0.024035 0.077548 -0.033328 0.011169 -0.022456 -0.078869 -0.044876 -0.044479 -0.022245 0.066724 9.760637 10.111507 1.087006 -1.310463 8.552005 0.560191 10.618398 0.143460 68 O 6.684192 4.426079 7.986987 -0.534490 39.041587 0.63318830E+03 0.15895569E+05 9.216071 7.899698 -0.199819 1.997015 0.992790 27.870934 75.462220 0.660151 0.369589 -1.127998 -0.035409 0.034468 0.029979 0.057798 0.016320 -0.054120 0.018859 -0.006919 -0.132042 -0.080892 0.030040 0.050852 10.019301 11.260080 -2.769350 -2.878464 8.200910 2.893550 10.596914 0.073506 69 O 4.730153 2.395546 0.282771 -0.525883 38.010530 0.60876352E+03 0.15011490E+05 8.884577 7.620259 0.592591 2.236633 0.997670 27.659363 72.295869 0.694398 0.357703 -1.146449 -0.062459 -0.024055 -0.044559 0.080407 0.082550 0.136660 0.041089 0.091592 0.196225 -0.137867 -0.066082 0.203949 9.682702 10.131749 2.388823 4.309063 7.691107 1.673727 11.225249 0.026962 70 O 11.584287 4.614941 10.447325 -0.570070 40.295961 0.60864936E+03 0.15099465E+05 9.357587 7.698166 0.106285 2.084468 0.994339 28.125541 75.214909 0.676197 0.365123 -1.133668 -0.000130 -0.023683 -0.012248 0.026663 0.023193 -0.039150 0.007058 -0.091180 0.077914 -0.079148 0.037033 0.042115 10.377792 9.862632 -3.213986 -2.414604 10.393465 4.484671 10.877279 0.040134 71 O 10.931088 3.407006 8.671884 -0.571225 35.731137 0.52741121E+03 0.12580144E+05 8.491337 7.023562 0.521262 2.217564 0.997599 27.440320 71.146150 0.732105 0.350749 -1.149080 0.017655 0.004606 0.027722 0.033188 0.053241 0.035318 -0.034639 0.022696 0.081207 -0.088851 0.038156 0.050695 9.463516 14.043954 0.393220 4.198764 6.162140 0.830698 8.184454 0.042681 72 O 8.577258 7.400764 7.389646 -0.540466 34.155504 0.51824879E+03 0.12335251E+05 8.318403 7.027465 0.489841 2.212813 0.996886 27.260742 71.125488 0.720122 0.357347 -1.141171 0.001423 -0.020619 0.040118 0.045129 0.028179 0.009462 -0.040724 0.117194 0.157164 -0.102500 0.038826 0.063674 9.115954 5.589500 -0.029625 1.575437 6.633293 -1.333614 15.125069 0.045760 73 O 8.845108 4.299708 6.363493 -1.046457 39.473370 0.82094787E+03 0.22032454E+05 9.401838 9.025434 -0.392609 1.875859 0.994012 33.210681 93.540240 0.613348 0.372093 -1.124002 -0.061351 0.040894 0.024035 0.077550 -0.051622 -0.015856 0.019432 0.001996 -0.044873 -0.044479 -0.022245 0.066724 9.760599 9.633436 1.303275 -0.029808 9.029999 -1.424853 10.618362 0.143463 74 O 9.272352 6.095825 9.047436 -0.534489 39.041720 0.63319092E+03 0.15895654E+05 9.216092 7.899713 -0.199819 1.997013 0.992790 27.870998 75.462462 0.660151 0.369589 -1.127998 -0.016808 0.046469 -0.029981 0.057799 0.008175 -0.005126 -0.057082 0.029083 -0.132038 -0.080891 0.030039 0.050851 10.019325 6.640609 -0.679303 1.449737 12.820425 -3.815304 10.596941 0.073504 75 O 4.630505 3.643463 5.960912 -0.525880 38.010355 0.60876007E+03 0.15011380E+05 8.884540 7.620229 0.592616 2.236642 0.997670 27.659321 72.295636 0.694401 0.357702 -1.146450 -0.047660 -0.046989 -0.044560 0.080406 0.088896 0.093772 0.107572 0.063544 0.196229 -0.137868 -0.066085 0.203953 9.682660 9.900080 2.493605 3.301147 7.922697 3.235982 11.225203 0.026989 76 O 8.481701 8.330589 4.769184 -0.570059 40.295504 0.60864135E+03 0.15099208E+05 9.357491 7.698096 0.106328 2.084484 0.994339 28.125409 75.214257 0.676203 0.365121 -1.133670 -0.021630 0.009642 -0.012250 0.026663 -0.018933 -0.009707 -0.038579 0.095034 0.077914 -0.079148 0.037034 0.042114 10.377679 7.889084 -2.321073 3.090557 12.366784 -4.048502 10.877167 0.040138 77 O 7.111910 8.233396 2.993743 -0.571237 35.731350 0.52741474E+03 0.12580254E+05 8.491387 7.023599 0.521233 2.217554 0.997599 27.440363 71.146407 0.732100 0.350751 -1.149078 0.011475 0.014188 0.027720 0.033187 0.043670 -0.017000 0.046455 0.065000 0.081213 -0.088850 0.038155 0.050695 9.463577 7.796824 3.219732 2.487641 12.409412 3.483040 8.184496 0.042688 78 O 9.780289 4.442568 1.711505 -0.540460 34.155712 0.51825281E+03 0.12335367E+05 8.318419 7.027477 0.489874 2.212818 0.996887 27.260895 71.125894 0.720124 0.357346 -1.141172 -0.018199 0.009800 0.040119 0.045130 0.062617 -0.033202 0.025407 -0.035031 0.157173 -0.102501 0.038824 0.063677 9.115971 6.433690 -0.411568 -0.565627 5.789124 1.985102 15.125099 0.045760 79 O 7.065369 5.964902 0.685352 -1.046465 39.473927 0.82096277E+03 0.22032961E+05 9.401943 9.025528 -0.392618 1.875852 0.994012 33.210930 93.541274 0.613343 0.372094 -1.124000 0.011970 -0.072751 0.024035 0.077548 -0.033328 0.011169 -0.022456 -0.078870 -0.044880 -0.044479 -0.022247 0.066725 9.760712 10.111593 1.087019 -1.310480 8.552061 0.560200 10.618484 0.143463 80 O 8.877903 5.613774 3.369295 -0.534493 39.041878 0.63319408E+03 0.15895754E+05 9.216118 7.899734 -0.199816 1.997013 0.992790 27.871067 75.462713 0.660150 0.369589 -1.127998 0.035410 -0.034469 -0.029979 0.057799 0.016321 -0.054121 0.018859 -0.006919 -0.132040 -0.080892 0.030040 0.050852 10.019355 11.260145 -2.769368 -2.878483 8.200949 2.893568 10.596970 0.073507 81 O 10.831942 7.644307 11.073511 -0.525884 38.010629 0.60876552E+03 0.15011552E+05 8.884591 7.620270 0.592592 2.236633 0.997670 27.659410 72.296024 0.694398 0.357703 -1.146449 0.062458 0.024055 0.044561 0.080408 0.082550 0.136659 0.041089 0.091592 0.196223 -0.137866 -0.066082 0.203948 9.682717 10.131767 2.388828 4.309070 7.691119 1.673728 11.225266 0.026958 82 O 3.977808 5.424912 0.908957 -0.570062 40.295795 0.60864648E+03 0.15099370E+05 9.357541 7.698132 0.106320 2.084479 0.994339 28.125512 75.214669 0.676201 0.365121 -1.133670 0.000130 0.023682 0.012249 0.026663 0.023193 -0.039150 0.007058 -0.091180 0.077916 -0.079149 0.037033 0.042115 10.377738 9.862578 -3.213965 -2.414586 10.393416 4.484644 10.877221 0.040134 83 O 4.631007 6.632847 2.684398 -0.571236 35.731435 0.52741628E+03 0.12580298E+05 8.491393 7.023603 0.521249 2.217557 0.997599 27.440421 71.146556 0.732101 0.350750 -1.149079 -0.017656 -0.004606 -0.027721 0.033188 0.053242 0.035316 -0.034640 0.022694 0.081210 -0.088851 0.038157 0.050694 9.463585 14.044076 0.393216 4.198797 6.162178 0.830700 8.184500 0.042682 84 O 6.984837 2.639089 3.966636 -0.540461 34.155585 0.51825018E+03 0.12335289E+05 8.318400 7.027460 0.489878 2.212821 0.996887 27.260829 71.125666 0.720125 0.357346 -1.141172 -0.001426 0.020620 -0.040119 0.045130 0.028181 0.009462 -0.040725 0.117194 0.157169 -0.102502 0.038825 0.063676 9.115951 5.589497 -0.029626 1.575439 6.633289 -1.333617 15.125068 0.045760 85 O 6.716987 5.740145 4.992789 -1.046467 39.473758 0.82095816E+03 0.22032803E+05 9.401911 9.025500 -0.392615 1.875854 0.994012 33.210847 93.540917 0.613345 0.372094 -1.124001 0.061350 -0.040896 -0.024034 0.077549 -0.051622 -0.015856 0.019434 0.002000 -0.044876 -0.044479 -0.022246 0.066725 9.760677 9.633510 1.303295 -0.029805 9.030072 -1.424873 10.618450 0.143465 86 O 6.289743 3.944028 2.308846 -0.534495 39.042042 0.63319730E+03 0.15895857E+05 9.216147 7.899757 -0.199819 1.997011 0.992790 27.871141 75.463009 0.660148 0.369590 -1.127998 0.016807 -0.046470 0.029981 0.057800 0.008176 -0.005127 -0.057083 0.029084 -0.132037 -0.080891 0.030039 0.050852 10.019388 6.640645 -0.679305 1.449747 12.820511 -3.815333 10.597007 0.073507 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.999809 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= 8178 The rms potential error without charges in kcal/mol is= 1.76536 The rms potential error with partial charges in kcal/mol is= 0.37776 The RRMSE value at monopole order= 0.21399 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.38485 The RRMSE value at monopole order with cloud penetration is= 0.21800 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29247 The RRMSE value at dipole order= 0.16567 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28738 The RRMSE value at dipole order with cloud penetration= 0.16279 ****************************************************** 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.