119 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.850000 0.000000 0.000000 }, { 5.209404 10.290543 0.000000 }, { 2.034877 5.132189 12.437748 }] Co 6.799230 4.836899 9.847960 0.845533 Co 11.295051 10.585833 2.589788 0.845675 Co 0.000000 0.000000 0.000000 0.488026 H 4.955332 7.237331 9.790995 0.092433 H 14.307293 8.259623 8.392992 0.118473 H 5.184908 6.367310 5.345744 0.127985 H 6.589455 5.375801 6.828324 0.101150 H 12.530190 8.085173 11.351933 0.094808 H 13.529281 10.123722 11.359395 0.125807 H 3.683909 3.395922 0.937806 0.123737 H 2.611647 1.397577 0.863180 0.096233 H 10.115727 1.855426 2.406704 0.092356 H 10.291680 2.032106 4.665399 0.131629 H 6.726639 8.915950 4.679081 0.135129 H 6.496095 8.844760 2.409192 0.093353 H 15.330464 11.796748 9.119357 0.074808 H 15.064713 11.780101 6.846980 0.134693 H 7.623491 9.711437 6.609419 0.134504 H 7.746664 9.809880 8.895477 0.089121 H 11.130949 11.296380 10.822085 0.152735 H 9.682962 11.876225 10.848204 0.152112 H 9.703844 6.595566 0.639300 0.157845 H 8.203550 6.970388 0.894274 0.155602 H 12.644941 14.006091 12.089491 0.380750 H 13.138949 8.185401 2.646753 0.092409 H 3.786988 7.163109 4.044756 0.118450 H 12.909373 9.055422 7.092004 0.127970 H 11.504826 10.046931 5.609424 0.101130 H 5.564091 7.337559 1.085815 0.094801 H 4.565000 5.299010 1.078353 0.125798 H 14.410372 12.026810 11.499942 0.123740 H 15.482634 14.025155 11.574568 0.096211 H 7.978554 13.567306 10.031044 0.092361 H 7.802601 13.390626 7.772349 0.131634 H 11.367642 6.506782 7.758667 0.135135 H 11.598186 6.577972 10.028556 0.093356 H 2.763817 3.625984 3.318391 0.074806 H 3.029568 3.642631 5.590768 0.134696 H 10.470790 5.711295 5.828329 0.134494 H 10.347617 5.612852 3.542271 0.089119 H 6.963332 4.126352 1.615663 0.152755 H 8.411319 3.546507 1.589544 0.152123 H 8.390437 8.827166 11.798448 0.157863 H 9.890731 8.452344 11.543474 0.155606 H 5.449340 1.416641 0.348257 0.380739 C 4.986689 7.038134 8.884283 0.111204 C 4.082256 7.664683 8.043492 -0.198368 C 4.110740 7.406787 6.687777 0.101919 C 5.094467 6.548498 6.253700 -0.181381 C 5.941457 5.959448 7.152949 0.112005 C 13.355173 8.172717 11.771085 0.079098 C 13.951185 9.408603 11.778547 -0.184420 C 4.321729 9.605527 12.400435 0.111305 C 2.852945 3.339761 0.522385 -0.171465 C 2.198388 2.132219 0.471391 0.103046 C 10.570146 1.189141 2.869388 0.094854 C 15.889599 11.598137 4.231322 -0.168324 C 5.729630 10.641373 4.965149 0.106388 C 6.262909 9.594042 4.242516 -0.180941 C 6.107439 9.552263 2.871876 0.083675 C 15.976816 11.368687 8.605678 0.069109 C 15.799634 11.358812 7.232550 -0.200678 C 5.881812 10.714422 6.446485 0.095398 C 6.955678 10.141587 7.093248 -0.176241 C 7.022411 10.217309 8.478813 0.104855 C 10.728930 12.465047 9.187764 0.675196 C 10.610299 12.102284 10.675319 -0.449067 C 11.041167 13.129200 11.730040 0.264093 C 9.075710 7.333877 0.672882 -0.447303 C 9.504739 8.303629 1.776110 0.659399 C 10.057472 14.326498 11.736259 0.527431 C 13.107592 8.384598 3.553465 0.111168 C 14.012025 7.758049 4.394256 -0.198357 C 13.983541 8.015945 5.749971 0.101898 C 12.999814 8.874234 6.184048 -0.181364 C 12.152824 9.463284 5.284799 0.111972 C 4.739108 7.250015 0.666663 0.079109 C 4.143096 6.014129 0.659201 -0.184424 C 2.922552 5.817205 0.037313 0.111305 C 15.241336 12.082971 11.915363 -0.171461 C 15.895893 13.290513 11.966357 0.103042 C 2.314731 3.943048 9.568360 0.094880 C 2.204682 3.824595 8.206426 -0.168323 C 12.364651 4.781359 7.472599 0.106387 C 11.831372 5.828690 8.195232 -0.180936 C 11.986842 5.870469 9.565872 0.083663 C 2.117465 4.054045 3.832070 0.069096 C 2.294647 4.063920 5.205198 -0.200691 C 12.212469 4.708310 5.991263 0.095403 C 11.138603 5.281145 5.344500 -0.176232 C 11.071870 5.205423 3.958935 0.104842 C 7.365351 2.957685 3.249984 0.675202 C 7.483982 3.320448 1.762429 -0.449087 C 7.053114 2.293532 0.707708 0.264088 C 9.018571 8.088855 11.764866 -0.447304 C 8.589542 7.119103 10.661638 0.659387 C 8.036809 1.096234 0.701489 0.527449 N 5.890226 6.173136 8.468863 -0.229545 N 3.051298 7.079778 12.339490 -0.167947 N 5.437172 10.463198 2.171631 -0.182986 N 6.144533 10.814899 9.243734 -0.280357 N 12.204055 9.249596 3.968885 -0.229566 N 4.192983 8.342954 0.098258 -0.167956 N 12.657109 4.959534 10.266117 -0.182982 N 11.949748 4.607833 3.194014 -0.280357 O 11.217647 13.544968 8.814756 -0.596809 O 10.312268 11.595802 8.407918 -0.594381 O 12.343419 13.596262 11.363127 -0.544395 O 6.972239 9.085595 -0.022264 -0.490456 O 5.151778 5.029196 11.053427 -0.515941 O 9.046264 8.179965 2.922871 -0.586976 O 10.332470 9.192344 1.411063 -0.605983 O 6.876634 1.877764 3.622992 -0.596715 O 7.782013 3.826930 4.029830 -0.594241 O 5.750862 1.826470 1.074621 -0.544388 O 9.087165 1.204948 0.022264 -0.490405 O 12.942503 10.393536 1.384321 -0.515832 O 9.048017 7.242767 9.514877 -0.586977 O 7.761811 6.230388 11.026685 -0.605993 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 Co 6.799230 4.836899 9.847960 0.845533 103.527950 0.23294514E+04 0.77347836E+05 16.591121 14.617356 0.551669 2.024714 0.996537 47.860127 128.238108 0.536286 0.343966 -1.202509 0.018273 -0.024864 0.011631 0.032976 -0.010372 -0.034726 0.136306 0.044216 -0.030534 -0.151564 0.018944 0.132620 18.107462 17.156992 3.195618 3.234776 19.841911 -2.402966 17.323484 2.811321 2 Co 11.295051 10.585833 2.589788 0.845675 103.519807 0.23292174E+04 0.77337346E+05 16.589368 14.615874 0.552101 2.024859 0.996535 47.860356 128.232242 0.536360 0.343931 -1.202552 -0.018330 0.024886 -0.011597 0.033012 -0.010466 -0.035212 0.136367 0.043964 -0.030840 -0.151641 0.018710 0.132931 18.105509 17.155116 3.195110 3.234428 19.839668 -2.402756 17.321742 2.811001 3 Co 0.000000 0.000000 0.000000 0.488026 119.629626 0.24199322E+04 0.81686815E+05 19.665174 15.962665 1.003608 2.095556 0.992681 55.750791 154.072779 0.459535 0.394856 -1.153694 0.000017 -0.000005 -0.000002 0.000017 -0.104010 0.017657 -0.024131 0.037308 -0.264721 -0.093327 -0.059954 0.153281 24.115398 24.322586 3.788222 -2.228290 22.596658 3.606183 25.426950 0.038852 4 H 4.955332 7.237331 9.790995 0.092433 0.998772 0.71266253E+01 0.68903090E+02 1.730755 1.620348 -1.169292 2.324855 0.994628 3.739077 10.860797 0.458551 1.381541 -0.686078 -0.000593 0.008732 0.045316 0.046154 -0.008432 0.002280 0.006660 0.006121 0.031138 -0.015912 0.003382 0.012530 1.783334 1.390952 -0.028283 0.025644 1.456711 0.131509 2.502338 0.000208 5 H 14.307293 8.259623 8.392992 0.118473 0.986510 0.76078879E+01 0.74442582E+02 1.688458 1.656254 -1.083419 2.368109 0.996322 3.636621 10.476466 0.462943 1.352138 -0.692790 -0.023341 0.022517 0.011795 0.034510 -0.014875 -0.001176 0.005142 0.006791 0.009594 -0.017395 0.002269 0.015127 1.671259 1.699863 -0.288189 -0.097205 1.675077 0.113475 1.638838 0.000219 6 H 5.184908 6.367310 5.345744 0.127985 0.977212 0.70979475E+01 0.67757480E+02 1.641326 1.572070 -0.849982 2.487115 0.999309 3.344675 9.290765 0.491405 1.305697 -0.704039 0.006627 -0.008337 -0.034852 0.036443 -0.009387 -0.002685 0.003468 0.004252 0.034609 -0.015434 0.001970 0.013464 1.651623 1.408481 -0.074721 0.012439 1.387982 0.052974 2.158407 0.000210 7 H 6.589455 5.375801 6.828324 0.101150 1.167026 0.84652682E+01 0.84492865E+02 1.854428 1.719249 -1.002185 2.410106 0.997232 3.560921 10.131684 0.468661 1.309388 -0.703173 0.033015 -0.030690 -0.020015 0.049320 -0.012481 -0.002775 0.001878 0.012262 0.014181 -0.016270 0.003358 0.012912 1.894466 2.082150 -0.576618 -0.252768 1.933950 0.196024 1.667298 0.000578 8 H 12.530190 8.085173 11.351933 0.094808 1.072151 0.74856859E+01 0.72567444E+02 1.752270 1.612773 -1.018269 2.386461 0.997782 3.595923 10.135070 0.484897 1.303005 -0.702926 -0.040632 -0.001090 -0.020688 0.045608 -0.004132 0.017091 -0.006350 0.000974 -0.021343 -0.019855 0.000335 0.019521 1.832403 2.313593 0.305609 0.344801 1.596343 0.128502 1.587271 -0.000209 9 H 13.529281 10.123722 11.359395 0.125807 0.929618 0.65325322E+01 0.61145795E+02 1.591754 1.509287 -0.836770 2.490170 0.999471 3.330884 9.194616 0.500412 1.307656 -0.703008 -0.014276 0.027537 -0.017031 0.035385 -0.000345 0.011018 -0.006748 -0.006924 -0.017927 -0.015798 0.003581 0.012217 1.624940 1.517077 -0.186491 0.121975 1.965495 -0.216660 1.392247 -0.000191 10 H 3.683909 3.395922 0.937806 0.123737 0.926551 0.65961182E+01 0.62347083E+02 1.625187 1.544131 -1.051981 2.380604 0.997858 3.543621 10.068525 0.478043 1.355536 -0.691616 0.030034 0.003383 0.015177 0.033821 0.006975 0.008255 -0.001358 -0.000220 -0.009377 -0.011703 0.001029 0.010674 1.661131 2.038394 0.053362 0.235344 1.514697 0.039903 1.430301 -0.000126 11 H 2.611647 1.397577 0.863180 0.096233 1.031438 0.75098286E+01 0.73242215E+02 1.744657 1.646734 -1.027932 2.394739 0.996586 3.636656 10.458017 0.463795 1.354093 -0.692568 0.025044 -0.037944 0.018598 0.049120 -0.005427 0.009736 -0.007709 -0.004084 -0.025651 -0.015116 -0.000886 0.016002 1.792463 1.653938 -0.280585 0.114877 2.187999 -0.262760 1.535453 -0.000498 12 H 10.115727 1.855426 2.406704 0.092356 0.971336 0.70422225E+01 0.67894420E+02 1.698519 1.610876 -1.157573 2.328522 0.994806 3.741346 10.857156 0.459765 1.381802 -0.685946 -0.024615 0.033778 -0.018372 0.045655 -0.013768 0.002071 -0.002047 -0.012683 0.003127 -0.015705 0.000497 0.015208 1.733793 1.672822 -0.325642 0.308784 1.786738 -0.325660 1.741821 -0.000102 13 H 10.291680 2.032106 4.665399 0.131629 0.929933 0.70003235E+01 0.67390367E+02 1.653764 1.612452 -1.118680 2.363969 0.995997 3.586042 10.399010 0.456814 1.392794 -0.684583 -0.017517 0.027509 0.016461 0.036532 -0.007645 0.000521 0.002614 -0.009894 0.017002 -0.012106 0.004003 0.008103 1.643522 1.425910 -0.198097 -0.081000 1.841099 0.251882 1.663556 -0.000023 14 H 6.726639 8.915950 4.679081 0.135129 0.999254 0.74528713E+01 0.72387029E+02 1.695814 1.634521 -1.069860 2.390621 0.996783 3.473112 9.894817 0.469116 1.344276 -0.695376 0.021783 -0.026683 0.014764 0.037476 -0.013037 0.005663 -0.000167 -0.013034 0.002493 -0.016320 0.001429 0.014891 1.697063 1.557283 -0.251667 0.148125 1.768847 -0.239387 1.765059 -0.000000 15 H 6.496095 8.844760 2.409192 0.093353 1.135505 0.80888870E+01 0.80659462E+02 1.875090 1.716893 -1.296563 2.255803 0.993944 3.896505 11.464884 0.449480 1.366561 -0.688488 0.023482 -0.033248 -0.019284 0.045041 -0.009772 0.001176 0.002533 -0.021803 0.003075 -0.015399 0.000986 0.014413 1.963653 1.757162 -0.326307 -0.311060 2.059837 0.544703 2.073959 -0.000066 16 H 15.330464 11.796748 9.119357 0.074808 1.103601 0.79227508E+01 0.77359487E+02 1.740324 1.625702 -0.872060 2.444673 0.998760 3.559346 9.841032 0.501454 1.250942 -0.715106 -0.030848 0.020739 0.020168 0.042290 -0.014241 -0.001186 0.000998 0.015870 0.004040 -0.016979 0.001189 0.015791 1.783063 1.788799 -0.289048 -0.471911 1.560905 0.332112 1.999485 -0.000034 17 H 15.064713 11.780101 6.846980 0.134693 0.960141 0.71900146E+01 0.68734968E+02 1.613730 1.577699 -0.851549 2.491392 0.999422 3.282795 9.072335 0.493524 1.298225 -0.706310 -0.029689 0.018344 -0.014281 0.037708 -0.013136 0.000647 0.001736 0.014022 0.012519 -0.017132 0.004315 0.012817 1.592340 1.715728 -0.220686 0.222615 1.439986 -0.121731 1.621307 -0.000010 18 H 7.623491 9.711437 6.609419 0.134504 0.938285 0.67836839E+01 0.63562370E+02 1.556150 1.506261 -0.768346 2.529657 0.999832 3.152798 8.471954 0.521201 1.254199 -0.716372 0.031250 -0.016660 -0.016518 0.039076 -0.013388 -0.002875 0.001941 0.015221 0.008121 -0.016756 0.001737 0.015019 1.551148 1.651261 -0.220285 -0.201634 1.399883 0.178284 1.602299 0.000022 19 H 7.746664 9.809880 8.895477 0.089121 1.078021 0.76258675E+01 0.74604332E+02 1.789982 1.652571 -1.023239 2.389863 0.996733 3.683357 10.583092 0.466196 1.342958 -0.694513 0.034938 -0.019200 0.019743 0.044487 -0.011270 0.002777 -0.000629 0.008775 0.036074 -0.018143 0.005080 0.013064 1.845475 2.085436 -0.370904 0.490798 1.686091 -0.283653 1.764898 -0.000001 20 H 11.130949 11.296380 10.822085 0.152735 0.921648 0.67998635E+01 0.64493318E+02 1.609911 1.558179 -0.840014 2.492668 0.998828 3.362404 9.440165 0.482309 1.338955 -0.696654 0.012880 -0.015700 0.001133 0.020339 -0.005329 0.000329 0.001437 -0.002250 -0.010914 -0.004828 -0.002514 0.007342 1.640107 1.610760 -0.368509 0.088224 1.909685 -0.066905 1.399876 0.000168 21 H 9.682962 11.876225 10.848204 0.152112 0.920618 0.70294352E+01 0.67606759E+02 1.639535 1.608934 -1.025942 2.405140 0.997005 3.515877 10.124979 0.461157 1.380980 -0.687404 -0.023604 -0.005519 0.002107 0.024332 0.003400 0.001007 0.001231 0.013260 -0.007298 -0.006469 -0.002342 0.008811 1.656054 2.072245 0.120320 -0.019784 1.473473 -0.010094 1.422443 0.000073 22 H 9.703844 6.595566 0.639300 0.157845 0.849722 0.61415661E+01 0.56800973E+02 1.527771 1.483488 -0.728584 2.550888 0.999533 3.256689 9.036921 0.492843 1.343756 -0.695843 0.015584 -0.015003 0.001096 0.021659 -0.004522 0.000582 -0.002916 0.003605 0.002106 -0.005922 0.000391 0.005531 1.557285 1.615161 -0.357090 0.034829 1.735246 -0.026100 1.321449 0.000135 23 H 8.203550 6.970388 0.894274 0.155602 0.961509 0.72548926E+01 0.70415827E+02 1.695647 1.640594 -1.144628 2.352791 0.996302 3.560377 10.342168 0.453591 1.391242 -0.685277 -0.020712 -0.006354 0.007593 0.022957 0.006157 -0.003269 -0.000281 0.012696 0.001708 -0.009230 -0.000418 0.009647 1.729727 2.104307 0.235790 -0.119373 1.609654 -0.066128 1.475220 0.000458 24 H 12.644941 14.006091 12.089491 0.380750 0.456235 0.29010229E+01 0.23234080E+02 1.179735 1.158312 -1.408871 2.342835 0.996343 2.818218 8.390750 0.440961 1.734329 -0.624998 0.013958 0.009607 0.012441 0.021021 0.008876 -0.000330 -0.001126 0.012140 -0.033792 -0.011401 -0.005008 0.016409 1.191837 1.192505 0.099479 0.127392 1.102951 0.109527 1.280053 -0.000108 25 H 13.138949 8.185401 2.646753 0.092409 0.998801 0.71268916E+01 0.68906276E+02 1.730786 1.620376 -1.169280 2.324851 0.994628 3.739158 10.861063 0.458548 1.381538 -0.686079 0.000594 -0.008735 -0.045313 0.046151 -0.008433 0.002279 0.006661 0.006121 0.031134 -0.015912 0.003383 0.012529 1.783365 1.390977 -0.028285 0.025645 1.456737 0.131510 2.502382 0.000215 26 H 3.786988 7.163109 4.044756 0.118450 0.986532 0.76080991E+01 0.74445178E+02 1.688487 1.656281 -1.083443 2.368095 0.996321 3.636675 10.476665 0.462938 1.352144 -0.692789 0.023340 -0.022517 -0.011796 0.034510 -0.014874 -0.001176 0.005142 0.006792 0.009594 -0.017395 0.002269 0.015126 1.671288 1.699894 -0.288200 -0.097209 1.675107 0.113479 1.638863 0.000224 27 H 12.909373 9.055422 7.092004 0.127970 0.977211 0.70979341E+01 0.67757408E+02 1.641338 1.572079 -0.849997 2.487111 0.999309 3.344684 9.290833 0.491398 1.305714 -0.704035 -0.006629 0.008339 0.034853 0.036445 -0.009387 -0.002685 0.003468 0.004251 0.034607 -0.015434 0.001970 0.013464 1.651636 1.408488 -0.074721 0.012439 1.387989 0.052976 2.158430 0.000206 28 H 11.504826 10.046931 5.609424 0.101130 1.167075 0.84657302E+01 0.84498757E+02 1.854490 1.719304 -1.002237 2.410073 0.997232 3.561047 10.132169 0.468650 1.309399 -0.703170 -0.033013 0.030687 0.020019 0.049318 -0.012479 -0.002776 0.001879 0.012261 0.014188 -0.016269 0.003358 0.012910 1.894530 2.082221 -0.576643 -0.252779 1.934014 0.196034 1.667356 0.000583 29 H 5.564091 7.337559 1.085815 0.094801 1.072146 0.74856404E+01 0.72566865E+02 1.752264 1.612768 -1.018274 2.386459 0.997782 3.595905 10.134997 0.484898 1.303005 -0.702926 0.040633 0.001091 0.020687 0.045609 -0.004133 0.017091 -0.006350 0.000974 -0.021341 -0.019855 0.000334 0.019521 1.832397 2.313586 0.305608 0.344799 1.596338 0.128502 1.587266 -0.000205 30 H 4.565000 5.299010 1.078353 0.125798 0.929637 0.65327004E+01 0.61147715E+02 1.591770 1.509302 -0.836771 2.490165 0.999471 3.330922 9.194724 0.500412 1.307648 -0.703010 0.014275 -0.027536 0.017030 0.035384 -0.000345 0.011018 -0.006747 -0.006922 -0.017929 -0.015797 0.003581 0.012216 1.624957 1.517092 -0.186493 0.121977 1.965519 -0.216664 1.392260 -0.000187 31 H 14.410372 12.026810 11.499942 0.123740 0.926527 0.65959031E+01 0.62344537E+02 1.625161 1.544108 -1.051969 2.380615 0.997858 3.543555 10.068294 0.478046 1.355540 -0.691615 -0.030034 -0.003383 -0.015181 0.033823 0.006976 0.008256 -0.001359 -0.000219 -0.009372 -0.011705 0.001030 0.010674 1.661104 2.038358 0.053361 0.235338 1.514673 0.039902 1.430280 -0.000129 32 H 15.482634 14.025155 11.574568 0.096211 1.031449 0.75099267E+01 0.73243452E+02 1.744678 1.646752 -1.027947 2.394730 0.996586 3.636693 10.458163 0.463790 1.354104 -0.692566 -0.025044 0.037941 -0.018605 0.049121 -0.005428 0.009738 -0.007708 -0.004084 -0.025648 -0.015116 -0.000886 0.016003 1.792485 1.653956 -0.280591 0.114880 2.188028 -0.262766 1.535470 -0.000501 33 H 7.978554 13.567306 10.031044 0.092361 0.971298 0.70418643E+01 0.67890096E+02 1.698478 1.610839 -1.157551 2.328540 0.994807 3.741240 10.856775 0.459769 1.381808 -0.685945 0.024620 -0.033778 0.018373 0.045658 -0.013768 0.002071 -0.002047 -0.012683 0.003126 -0.015704 0.000497 0.015208 1.733751 1.672781 -0.325633 0.308773 1.786695 -0.325650 1.741776 -0.000110 34 H 7.802601 13.390626 7.772349 0.131634 0.929920 0.70002056E+01 0.67389013E+02 1.653754 1.612443 -1.118689 2.363966 0.995997 3.586038 10.399014 0.456813 1.392801 -0.684582 0.017518 -0.027510 -0.016460 0.036532 -0.007645 0.000522 0.002614 -0.009895 0.017002 -0.012106 0.004004 0.008102 1.643512 1.425902 -0.198096 -0.081000 1.841088 0.251879 1.663546 -0.000031 35 H 11.367642 6.506782 7.758667 0.135135 0.999234 0.74526803E+01 0.72384683E+02 1.695790 1.634498 -1.069825 2.390640 0.996783 3.473065 9.894637 0.469120 1.344274 -0.695377 -0.021785 0.026682 -0.014763 0.037476 -0.013036 0.005662 -0.000168 -0.013034 0.002493 -0.016318 0.001428 0.014890 1.697039 1.557262 -0.251662 0.148122 1.768823 -0.239383 1.765033 -0.000003 36 H 11.598186 6.577972 10.028556 0.093356 1.135510 0.80889297E+01 0.80659967E+02 1.875091 1.716894 -1.296547 2.255809 0.993944 3.896515 11.464906 0.449482 1.366555 -0.688489 -0.023483 0.033247 0.019282 0.045040 -0.009771 0.001176 0.002534 -0.021802 0.003077 -0.015399 0.000986 0.014412 1.963653 1.757163 -0.326306 -0.311059 2.059837 0.544701 2.073959 -0.000070 37 H 2.763817 3.625984 3.318391 0.074806 1.103663 0.79233080E+01 0.77366322E+02 1.740385 1.625756 -0.872122 2.444634 0.998759 3.559479 9.841502 0.501447 1.250937 -0.715106 0.030845 -0.020735 -0.020168 0.042286 -0.014240 -0.001185 0.000997 0.015870 0.004042 -0.016979 0.001190 0.015789 1.783127 1.788860 -0.289062 -0.471935 1.560957 0.332129 1.999564 -0.000027 38 H 3.029568 3.642631 5.590768 0.134696 0.960170 0.71903153E+01 0.68738697E+02 1.613772 1.577740 -0.851584 2.491372 0.999421 3.282879 9.072682 0.493513 1.298237 -0.706307 0.029687 -0.018342 0.014283 0.037706 -0.013134 0.000647 0.001736 0.014022 0.012522 -0.017131 0.004316 0.012815 1.592381 1.715771 -0.220694 0.222624 1.440020 -0.121735 1.621352 -0.000013 39 H 10.470790 5.711295 5.828329 0.134494 0.938275 0.67835731E+01 0.63560979E+02 1.556133 1.506245 -0.768346 2.529658 0.999832 3.152760 8.471787 0.521207 1.254191 -0.716374 -0.031250 0.016660 0.016520 0.039077 -0.013387 -0.002876 0.001940 0.015220 0.008123 -0.016755 0.001737 0.015019 1.551131 1.651244 -0.220284 -0.201633 1.399869 0.178282 1.602280 0.000024 40 H 10.347617 5.612852 3.542271 0.089119 1.078008 0.76257417E+01 0.74602639E+02 1.789954 1.652549 -1.023180 2.389890 0.996734 3.683294 10.582807 0.466204 1.342943 -0.694516 -0.034936 0.019202 -0.019743 0.044487 -0.011270 0.002778 -0.000629 0.008777 0.036071 -0.018142 0.005079 0.013063 1.845445 2.085401 -0.370896 0.490784 1.686066 -0.283646 1.764868 0.000008 41 H 6.963332 4.126352 1.615663 0.152755 0.921589 0.67993123E+01 0.64486788E+02 1.609846 1.558120 -0.839972 2.492702 0.998828 3.362257 9.439659 0.482317 1.338961 -0.696653 -0.012879 0.015703 -0.001137 0.020341 -0.005329 0.000329 0.001436 -0.002252 -0.010915 -0.004828 -0.002514 0.007342 1.640039 1.610694 -0.368483 0.088217 1.909600 -0.066900 1.399824 0.000172 42 H 8.411319 3.546507 1.589544 0.152123 0.920572 0.70289856E+01 0.67601387E+02 1.639487 1.608889 -1.025910 2.405166 0.997005 3.515764 10.124591 0.461161 1.380990 -0.687402 0.023604 0.005522 -0.002110 0.024333 0.003400 0.001007 0.001231 0.013258 -0.007296 -0.006469 -0.002341 0.008810 1.656004 2.072173 0.120316 -0.019782 1.473434 -0.010094 1.422406 0.000077 43 H 8.390437 8.827166 11.798448 0.157863 0.849692 0.61412913E+01 0.56797763E+02 1.527732 1.483452 -0.728548 2.550912 0.999533 3.256605 9.036617 0.492851 1.343751 -0.695844 -0.015584 0.015003 -0.001099 0.021661 -0.004522 0.000582 -0.002917 0.003604 0.002106 -0.005923 0.000391 0.005532 1.557245 1.615118 -0.357074 0.034826 1.735197 -0.026099 1.321418 0.000132 44 H 9.890731 8.452344 11.543474 0.155606 0.961510 0.72549047E+01 0.70416047E+02 1.695653 1.640600 -1.144647 2.352783 0.996301 3.560394 10.342260 0.453588 1.391250 -0.685275 0.020711 0.006355 -0.007596 0.022957 0.006157 -0.003269 -0.000280 0.012697 0.001707 -0.009229 -0.000418 0.009647 1.729733 2.104312 0.235793 -0.119373 1.609663 -0.066129 1.475225 0.000455 45 H 5.449340 1.416641 0.348257 0.380739 0.456230 0.29009994E+01 0.23233948E+02 1.179751 1.158328 -1.408997 2.342783 0.996341 2.818261 8.391010 0.440945 1.734389 -0.624990 -0.013961 -0.009607 -0.012439 0.021022 0.008876 -0.000328 -0.001126 0.012141 -0.033801 -0.011404 -0.005007 0.016411 1.191853 1.192522 0.099480 0.127393 1.102966 0.109527 1.280070 -0.000112 46 C 4.986689 7.038134 8.884283 0.111204 24.467173 0.33555789E+03 0.74607438E+04 7.582628 6.300950 0.114412 2.064856 0.998963 26.128070 75.210729 0.620891 0.443686 -1.038141 0.022854 -0.034015 -0.032777 0.052475 0.042237 -0.010952 0.005156 -0.010056 0.001312 -0.045686 0.003082 0.042604 8.200442 7.137178 -2.613264 1.745814 6.872348 -0.919631 10.591799 -0.003303 47 C 4.082256 7.664683 8.043492 -0.198368 32.208918 0.48286471E+03 0.11716344E+05 8.945871 7.453342 -0.065563 1.949728 0.998303 30.745050 91.373372 0.585102 0.431428 -1.049207 0.007957 -0.005325 0.000511 0.009588 -0.011535 -0.010047 0.005134 -0.011584 -0.067752 -0.025856 -0.000301 0.026158 9.771765 8.212328 -2.455389 2.914763 7.332173 -1.592385 13.770794 0.000557 48 C 4.110740 7.406787 6.687777 0.101919 32.347124 0.41753040E+03 0.97281027E+04 9.061141 6.972582 -0.174617 1.961590 0.999393 26.687957 76.652946 0.602054 0.436647 -1.050504 0.006233 -0.005030 0.005106 0.009499 -0.006288 0.001685 -0.003404 -0.004953 0.008670 -0.008230 0.000170 0.008060 10.503561 9.969120 -3.701524 4.140635 7.809666 -2.456082 13.731896 -0.007194 49 C 5.094467 6.548498 6.253700 -0.181381 30.649161 0.43968271E+03 0.10381831E+05 8.536957 7.032486 0.218956 2.051160 0.999443 29.407705 85.146245 0.614981 0.421803 -1.059183 0.002957 -0.006277 0.004987 0.008544 0.012053 -0.013496 0.005740 -0.008026 0.055102 -0.026485 0.003074 0.023411 9.186996 9.091027 -3.654235 2.243974 7.760187 -1.628511 10.709773 0.000575 50 C 5.941457 5.959448 7.152949 0.112005 25.288926 0.32045626E+03 0.70211653E+04 7.625144 6.071514 0.167448 2.078925 0.999708 25.715069 72.724889 0.648051 0.431377 -1.048784 -0.023045 0.012853 0.039594 0.047581 0.026403 -0.032902 0.013296 -0.009228 -0.070057 -0.053970 0.012767 0.041203 8.316311 7.591772 -3.027935 1.353371 6.759620 -0.961433 10.597541 -0.002750 51 C 13.355173 8.172717 11.771085 0.079098 27.656443 0.34668030E+03 0.77459969E+04 8.139577 6.337108 0.201915 2.081170 0.999712 26.435939 75.481101 0.631064 0.434395 -1.047035 0.031584 -0.025024 0.032166 0.051559 -0.015839 -0.004404 0.004516 0.041275 0.066971 -0.037315 0.011876 0.025439 9.398279 9.603621 3.111105 1.611443 12.799903 -0.535223 5.791314 -0.000967 52 C 13.951185 9.408603 11.778547 -0.184420 34.296782 0.45358958E+03 0.10796903E+05 9.257819 7.159584 0.168482 2.029981 0.999411 29.764002 86.604512 0.607192 0.423783 -1.057650 0.000849 -0.003218 0.005829 0.006712 -0.020160 -0.002303 -0.012363 -0.023707 0.007983 -0.027092 0.000901 0.026191 10.785436 10.828430 4.192744 1.928766 15.189786 -0.087802 6.338093 -0.001432 53 C 4.321729 9.605527 12.400435 0.111305 36.859823 0.42302722E+03 0.98903194E+04 9.930846 7.029908 -0.363600 1.898402 0.998836 26.840151 77.271082 0.598001 0.438089 -1.049440 -0.002713 -0.004968 0.000366 0.005672 -0.001621 0.012531 -0.004911 0.001118 -0.025540 -0.016618 0.002711 0.013907 12.617958 10.793395 5.362979 1.768563 20.377146 -0.400887 6.683333 -0.000371 54 C 2.852945 3.339761 0.522385 -0.171465 34.019975 0.46108822E+03 0.11056009E+05 9.334293 7.315561 -0.083194 1.959218 0.997776 29.846762 88.084996 0.586880 0.435254 -1.047235 -0.005260 -0.006114 -0.000751 0.008100 0.001974 -0.005414 0.014474 0.034164 0.060703 -0.031564 0.006068 0.025496 10.761657 9.707162 2.323960 1.426469 16.187813 -0.846599 6.389996 -0.001328 55 C 2.198388 2.132219 0.471391 0.103046 26.046924 0.33820591E+03 0.75389147E+04 7.916973 6.330775 0.011019 2.028081 0.998939 26.326561 76.027517 0.618322 0.444390 -1.037110 -0.028226 0.013728 -0.027533 0.041752 -0.033081 -0.015624 0.000907 0.017916 0.079552 -0.048590 0.011023 0.037567 8.966925 9.278957 2.256950 1.587857 12.051497 -0.293333 5.570320 -0.000793 56 C 10.570146 1.189141 2.869388 0.094854 25.599444 0.35022771E+03 0.78811567E+04 7.859489 6.479965 -0.065193 2.002082 0.998240 26.648845 77.509442 0.605397 0.449600 -1.033332 0.014288 -0.043323 -0.002009 0.045662 0.005132 -0.003732 -0.009554 0.027420 -0.122571 -0.042799 0.007340 0.035459 8.581325 5.777387 -1.831233 0.863070 7.657284 0.687151 12.309304 -0.000477 57 C 15.889599 11.598137 4.231322 -0.168324 30.957191 0.45214740E+03 0.10775083E+05 8.682336 7.185295 0.032038 1.996436 0.998086 29.594167 86.713100 0.600240 0.428194 -1.052853 -0.009328 -0.008277 -0.003904 0.013068 0.003295 -0.014111 0.009042 0.015733 -0.055228 -0.026646 0.004647 0.021999 9.423727 5.764023 -1.644366 1.708163 8.138441 -0.331859 14.368716 -0.000424 58 C 5.729630 10.641373 4.965149 0.106388 33.161237 0.40646316E+03 0.93792319E+04 9.150179 6.827581 -0.076308 1.993968 0.999369 26.240270 74.286993 0.617186 0.430075 -1.057600 -0.001383 0.001015 -0.003393 0.003802 -0.004209 -0.004189 0.002370 0.042397 -0.014304 -0.019494 -0.005162 0.024656 10.841892 5.717436 -1.606648 1.332824 8.036379 0.665799 18.771861 -0.000206 59 C 6.262909 9.594042 4.242516 -0.180941 32.503109 0.45751444E+03 0.10945759E+05 8.997459 7.246302 -0.044039 1.964429 0.998350 30.070024 88.558894 0.594848 0.430387 -1.050494 0.011818 0.002344 -0.013754 0.018284 -0.002389 0.008795 -0.010578 0.010664 -0.058964 -0.025022 0.005911 0.019110 9.969700 5.969136 -1.719895 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0.120846 -0.042029 0.016309 -0.015486 0.076922 0.032232 -0.063168 0.002508 0.060660 10.285321 11.362206 2.320500 1.935093 12.394625 -0.951878 7.099133 -0.028316 104 N 12.657109 4.959534 10.266117 -0.182982 33.766279 0.51940121E+03 0.12577135E+05 8.802982 7.448086 -0.073308 2.003927 0.998945 27.748297 77.102460 0.631553 0.400514 -1.090789 -0.010511 -0.006127 -0.121671 0.122278 -0.028517 -0.010842 0.000285 -0.006938 -0.178170 -0.060866 0.001976 0.058890 9.612753 6.811105 -2.353017 0.138669 9.510714 0.836921 12.516441 -0.004154 105 N 11.949748 4.607833 3.194014 -0.280357 30.618035 0.52039324E+03 0.12535607E+05 7.971125 7.305690 0.596108 2.186280 0.999572 28.594602 77.787177 0.661105 0.384611 -1.108184 0.019619 0.003569 0.254610 0.255390 -0.034056 -0.031520 -0.006822 0.039662 -0.627001 -0.212293 0.066743 0.145551 7.980354 8.443710 -2.164685 -0.316339 6.654913 0.610388 8.842440 -0.000210 106 O 11.217647 13.544968 8.814756 -0.596809 36.088700 0.59095550E+03 0.14595032E+05 8.643346 7.584824 0.212060 2.096601 0.997413 28.871271 77.769495 0.679342 0.365063 -1.130433 -0.025139 -0.036144 0.004003 0.044208 0.000554 0.003020 -0.004996 -0.035881 -0.213766 -0.071558 0.017786 0.053773 8.941858 6.613577 2.517969 -0.106828 13.146124 -0.684194 7.065873 0.042217 107 O 10.312268 11.595802 8.407918 -0.594381 31.166444 0.46543670E+03 0.10731520E+05 7.572532 6.466854 0.972007 2.334381 0.999686 27.634025 69.829365 0.788404 0.336943 -1.163787 0.012245 0.025214 -0.000990 0.028048 -0.015853 0.028842 0.081366 0.049412 -0.197300 -0.124100 0.059360 0.064740 8.039506 6.342198 1.506697 1.468431 9.344323 3.706031 8.431997 0.014750 108 O 12.343419 13.596262 11.363127 -0.544395 31.083254 0.55791464E+03 0.13667582E+05 8.020831 7.416458 -0.359957 1.942045 0.996847 27.886200 76.358195 0.676279 0.369706 -1.119830 -0.093429 -0.042145 0.014435 0.103506 0.091248 0.025106 0.011244 0.100788 -0.108864 -0.086299 -0.040663 0.126962 8.473960 11.001696 0.920842 0.594698 6.765364 -0.221425 7.654819 0.021349 109 O 6.972239 9.085595 -0.022264 -0.490456 44.211295 0.62677685E+03 0.15692132E+05 10.110658 7.902610 -0.129757 2.023277 0.993219 27.572585 74.514768 0.654753 0.373645 -1.125104 0.003343 0.045216 -0.019916 0.049521 0.004308 -0.019414 0.021180 0.098274 0.039807 -0.062626 0.010124 0.052502 11.919830 18.560177 -0.542112 -5.435811 7.327181 -0.075827 9.872133 0.018977 110 O 5.151778 5.029196 11.053427 -0.515941 36.696094 0.62647318E+03 0.15688056E+05 8.842671 7.873577 -0.012286 2.048531 0.995377 27.928800 75.571270 0.659123 0.371085 -1.126650 -0.008104 -0.012308 0.018879 0.023950 0.062539 0.002995 -0.011020 -0.027610 0.104744 -0.082232 0.032469 0.049763 9.541393 8.761011 1.344170 -2.289167 10.492387 -3.499134 9.370780 0.042955 111 O 9.046264 8.179965 2.922871 -0.586976 31.137601 0.49927480E+03 0.11740246E+05 7.622226 6.788603 0.879088 2.309595 0.999433 27.870266 71.614259 0.752517 0.346141 -1.153540 -0.001091 -0.009610 -0.002087 0.009894 -0.100831 -0.035449 -0.060108 0.099381 0.120431 -0.157151 0.064725 0.092427 7.903420 7.558754 0.015203 -2.268701 5.583120 -0.868027 10.568388 0.005997 112 O 10.332470 9.192344 1.411063 -0.605983 41.864549 0.65958256E+03 0.16691129E+05 9.578491 7.995759 0.120105 2.080563 0.995576 28.676911 77.394275 0.665899 0.363481 -1.135216 -0.005632 -0.025450 0.009240 0.027655 0.017573 0.008698 -0.028677 0.010675 -0.148086 -0.061988 0.017545 0.044443 10.621659 12.544801 5.852154 0.983740 11.051781 0.386345 8.268396 0.028062 113 O 6.876634 1.877764 3.622992 -0.596715 36.086891 0.59092165E+03 0.14593948E+05 8.642944 7.584522 0.212300 2.096682 0.997413 28.870821 77.766945 0.679369 0.365055 -1.130442 0.025178 0.036133 -0.003992 0.044221 0.000541 0.003029 -0.004992 -0.035865 -0.213722 -0.071544 0.017787 0.053757 8.941413 6.613286 2.517768 -0.106860 13.145370 -0.684255 7.065583 0.042242 114 O 7.782013 3.826930 4.029830 -0.594241 31.161130 0.46533901E+03 0.10728673E+05 7.571578 6.466093 0.972242 2.334496 0.999686 27.631986 69.821609 0.788468 0.336935 -1.163798 -0.012233 -0.025213 0.000993 0.028041 -0.015847 0.028848 0.081355 0.049393 -0.197265 -0.124083 0.059348 0.064735 8.038461 6.341431 1.506450 1.468209 9.343048 3.705452 8.430904 0.014785 115 O 5.750862 1.826470 1.074621 -0.544388 31.084245 0.55793731E+03 0.13668276E+05 8.020978 7.416583 -0.359941 1.942037 0.996848 27.886809 76.360239 0.676276 0.369704 -1.119832 0.093417 0.042143 -0.014449 0.103496 0.091244 0.025112 0.011235 0.100788 -0.108874 -0.086295 -0.040665 0.126960 8.474121 11.001950 0.920843 0.594697 6.765485 -0.221436 7.654928 0.021347 116 O 9.087165 1.204948 0.022264 -0.490405 44.210465 0.62676258E+03 0.15691681E+05 10.110517 7.902507 -0.129773 2.023278 0.993219 27.572297 74.513682 0.654759 0.373644 -1.125105 -0.003342 -0.045210 0.019900 0.049509 0.004314 -0.019411 0.021180 0.098278 0.039821 -0.062631 0.010131 0.052500 11.919656 18.559897 -0.542077 -5.435706 7.327080 -0.075843 9.871990 0.018976 117 O 12.942503 10.393536 1.384321 -0.515832 36.696040 0.62647154E+03 0.15688027E+05 8.842739 7.873629 -0.012568 2.048452 0.995376 27.928610 75.571138 0.659112 0.371090 -1.126644 0.008132 0.012310 -0.018890 0.023969 0.062516 0.002973 -0.011026 -0.027610 0.104710 -0.082202 0.032441 0.049762 9.541471 8.761076 1.344182 -2.289170 10.492478 -3.499194 9.370858 0.043023 118 O 9.048017 7.242767 9.514877 -0.586977 31.137835 0.49927963E+03 0.11740392E+05 7.622280 6.788650 0.879011 2.309568 0.999433 27.870337 71.614621 0.752511 0.346142 -1.153538 0.001088 0.009589 0.002077 0.009871 -0.100843 -0.035451 -0.060100 0.099369 0.120420 -0.157153 0.064717 0.092436 7.903478 7.558809 0.015218 -2.268713 5.583175 -0.868049 10.568449 0.005993 119 O 7.761811 6.230388 11.026685 -0.605993 41.862651 0.65954424E+03 0.16689931E+05 9.578278 7.995582 0.119895 2.080522 0.995573 28.675967 77.391427 0.665898 0.363486 -1.135211 0.005598 0.025457 -0.009263 0.027662 0.017584 0.008693 -0.028667 0.010672 -0.148148 -0.061997 0.017535 0.044463 10.621426 12.544504 5.852026 0.983688 11.051568 0.386331 8.268207 0.028066 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.973841 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 362 The rms potential error without charges in kcal/mol is= 3.88817 The rms potential error with partial charges in kcal/mol is= 0.54245 The RRMSE value at monopole order= 0.13951 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55511 The RRMSE value at monopole order with cloud penetration is= 0.14277 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22357 The RRMSE value at dipole order= 0.05750 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22351 The RRMSE value at dipole order with cloud penetration= 0.05748 ****************************************************** 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.