132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.409500 0.000000 0.000000 }, { -4.789609 12.079920 0.000000 }, { 0.000000 0.000000 23.103000 }] Cu 0.450508 11.654707 12.861440 0.595771 Cu 6.433652 3.793095 1.418524 0.513312 Cu 4.631866 10.055325 0.646884 0.295214 Cu 2.067900 5.307917 11.898045 0.468621 Cu -4.007160 11.775506 15.728060 0.339575 Cu 9.970024 2.505375 5.701820 0.371521 Cu 8.550062 5.614747 10.241560 0.595742 Cu -1.665903 9.833055 21.684476 0.484104 Cu 1.321920 4.015365 22.456116 0.293759 Cu 5.377845 11.347877 11.204955 0.468592 Cu 4.092395 5.735546 7.374940 0.338803 Cu 1.870469 8.545335 17.401180 0.371430 H -0.305232 8.772438 14.203724 0.109252 H 5.718083 2.118818 11.105612 0.119599 H 9.375997 0.176367 2.384230 0.103800 H 0.647108 3.737527 4.170091 0.117464 H 2.300283 11.297141 22.483840 0.108424 H 5.969658 1.282888 22.758765 0.104035 H 0.347649 6.720059 13.750906 0.105029 H 3.067639 8.052475 11.292746 0.106966 H 4.591517 4.010533 10.925409 0.091392 H 2.042210 2.897973 13.640011 0.124743 H 7.288116 6.374574 2.617570 0.112833 H 6.697743 8.574327 2.280266 0.109733 H 2.578211 5.010751 4.678358 0.101776 H 3.862848 7.419487 22.952831 0.116583 H -0.223596 3.855910 8.019051 0.096409 H 7.794322 2.732478 8.899276 0.109171 H -2.381471 8.158778 11.997388 0.119607 H 1.276442 6.216327 20.718770 0.103632 H 3.957053 9.777487 18.932908 0.117634 H -1.009663 5.257181 0.619160 0.107994 H -2.129897 7.322848 0.344235 0.104018 H 8.447203 0.680099 9.352094 0.104984 H -0.242306 2.012515 11.810254 0.106963 H -3.508038 10.050493 12.177591 0.091394 H 5.352155 8.937933 9.462989 0.124733 H 3.978171 0.334614 20.485430 0.112798 H 3.387798 2.534367 20.822734 0.109646 H 5.888157 11.050711 18.424642 0.101981 H 0.552902 1.379527 0.150169 0.116342 H 3.086349 9.895870 15.083949 0.096436 C 4.262615 4.759488 0.094722 0.493474 C 0.381413 8.649223 13.591495 0.009695 C 1.935328 9.506897 12.006629 0.033428 C 4.986856 2.271025 11.653153 0.044457 C 8.482370 2.778382 2.790842 0.536532 C 8.219286 1.715349 1.889825 0.019290 C 8.728814 0.459037 1.776621 0.043075 C 0.854442 3.974294 5.045695 -0.034334 C 2.574736 11.922881 0.018482 -0.021728 C 6.711282 1.087193 0.173272 0.045696 C 0.767268 7.417071 13.311949 0.003284 C 2.338510 8.202266 11.847218 0.033326 C 4.274214 3.406537 11.563052 0.019326 C 2.802269 2.802541 13.110953 -0.005816 C 2.082972 4.904448 9.035583 0.544298 C 1.558290 4.529970 7.711781 0.038186 C 4.963622 5.955401 0.785502 0.066263 C 2.458573 10.690729 11.362055 0.600290 C 6.597130 6.583556 2.035374 0.066277 C 6.223386 7.900268 1.845930 0.005233 C 2.043681 4.687009 5.369137 0.029154 C 4.549029 7.260032 0.452819 0.011940 C 0.399892 3.998454 7.339823 0.028147 C 3.545479 1.618709 13.191813 0.053248 C 2.967718 0.543596 14.203724 0.569624 C -3.836940 10.799448 23.008278 0.493814 C 8.480967 2.609263 9.511505 0.009589 C -1.374618 3.466937 11.096371 0.033439 C -3.112699 8.310985 11.449847 0.044469 C 0.382815 8.818342 20.312158 0.537336 C 0.119731 7.755309 21.213175 0.020810 C 0.629260 6.498997 21.326379 0.041915 C 4.164388 10.014254 18.057305 -0.033542 C -0.735210 5.882921 -0.018482 -0.020783 C -1.388272 7.127153 22.929727 0.044555 C 8.866822 1.377111 9.791051 0.003205 C 10.438065 2.162306 11.255782 0.033334 C 7.584159 9.446497 11.539949 0.019324 C 6.112215 8.842501 9.992047 -0.005851 C 5.392918 10.944408 14.067417 0.544292 C 4.868235 10.569930 15.391219 0.038381 C -3.135933 11.995361 22.317498 0.068173 C -0.851373 4.650769 11.740945 0.600298 C 3.287184 0.543596 21.067626 0.065963 C 2.913440 1.860308 21.257070 0.006097 C 5.353626 10.726969 17.733863 0.029491 C 1.239084 1.220072 22.650181 0.010911 C 3.709838 10.038414 15.763177 0.028137 C 6.855424 7.658669 9.911187 0.053240 C 6.277664 6.583556 8.899276 0.569605 N 5.204125 8.226426 1.041945 -0.160655 N 0.018744 3.636056 6.103813 -0.205701 N 3.539480 11.705442 0.820156 -0.177844 N 0.951425 9.772655 13.018541 -0.273188 N 4.604459 1.365031 12.551860 -0.211475 N 2.425257 4.904448 6.609768 -0.265918 N 3.177618 3.841415 12.253831 -0.184542 N 5.986543 5.677562 1.416214 -0.207416 N 7.163966 2.017347 1.051187 -0.266127 N 1.765539 7.115073 12.415552 -0.203564 N 1.894180 2.186466 22.061055 -0.160970 N 3.328689 9.676016 16.999187 -0.205261 N 0.229535 5.665482 22.282844 -0.177712 N 9.050979 3.732695 10.084459 -0.273237 N 7.914404 7.404991 10.551140 -0.211487 N 5.735203 10.944408 16.493232 -0.265727 N 6.487564 9.881375 10.849169 -0.184575 N -2.113012 11.717522 21.686786 -0.202890 N -0.935588 8.057307 22.051814 -0.260005 N 9.865094 1.075113 10.687448 -0.203609 O 3.163915 4.940687 22.629389 -0.499757 O 4.900179 3.611896 0.291098 -0.544815 O 9.491623 2.621343 3.622550 -0.597413 O 7.873543 3.853494 2.726154 -0.505146 O 3.203053 5.532603 9.114134 -0.533329 O 1.279945 4.771568 9.952772 -0.500441 O 2.094756 0.782779 14.915297 -0.416924 O -1.116492 11.558067 14.048934 -0.590841 O 3.378411 10.482955 10.611208 -0.544472 O 1.936232 11.777922 11.620809 -0.545346 O 6.473861 10.980647 0.473612 -0.501879 O -3.199375 9.651856 22.811902 -0.543588 O 1.392069 8.661303 19.480450 -0.599750 O -0.226012 9.893454 20.376846 -0.503387 O 6.512998 11.572563 13.988867 -0.533416 O 4.589891 10.811528 13.150228 -0.500354 O 5.404701 6.822739 8.187703 -0.416894 O 6.983063 5.518107 9.054066 -0.590928 O 0.068466 4.442995 12.491792 -0.544462 O -1.373714 5.737962 11.482191 -0.545337 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 Cu 0.450508 11.654707 12.861440 0.595771 86.680169 0.11966975E+04 0.34161789E+05 17.116575 12.080935 0.710853 2.081145 0.998626 46.941427 122.630146 0.469139 0.457349 -1.102748 0.007023 -0.009197 0.021348 0.024283 0.016204 -0.088889 -0.013738 0.105200 0.012099 -0.064702 -0.057046 0.121748 23.602106 26.931781 -15.117300 -4.739494 32.464115 1.100319 11.410423 -0.498548 2 Cu 6.433652 3.793095 1.418524 0.513312 94.610461 0.13645171E+04 0.40395609E+05 18.304764 13.022678 0.524604 2.006283 0.997840 49.472868 133.159298 0.443913 0.466072 -1.093641 -0.021526 -0.020812 0.013926 0.033022 0.014031 0.120356 0.022244 0.069444 -0.022580 -0.107959 -0.033679 0.141638 24.602343 25.880448 -14.855035 6.673218 34.272602 -3.324625 13.653979 -0.420870 3 Cu 4.631866 10.055325 0.646884 0.295214 117.017888 0.18460533E+04 0.58896952E+05 21.137616 15.314170 0.554907 1.962630 0.999164 54.536108 152.012927 0.402980 0.476402 -1.088472 0.161699 0.084627 -0.053203 0.190102 -0.004874 0.093442 0.056236 -0.101541 0.241656 -0.137405 -0.003421 0.140826 28.499229 24.564757 -11.797699 -2.171114 48.308323 -1.380293 12.624606 0.022787 4 Cu 2.067900 5.307917 11.898045 0.468621 94.557129 0.15334433E+04 0.46508251E+05 18.212923 13.803241 0.713522 2.057019 0.997732 49.620201 132.997793 0.433429 0.465935 -1.099187 -0.135751 -0.055397 -0.086575 0.170271 0.001145 -0.068100 -0.047792 -0.006772 0.014238 -0.082208 -0.002286 0.084494 24.615545 18.346074 -9.205153 1.073253 40.555815 4.256774 14.944747 0.064209 5 Cu -4.007160 11.775506 15.728060 0.339575 126.912727 0.21633784E+04 0.72539761E+05 23.000153 17.159975 0.013020 1.787106 0.999249 57.728895 170.479202 0.357874 0.510425 -1.059143 -0.008586 0.050216 -0.217891 0.223767 0.037497 -0.123258 -0.045110 -0.019342 -0.410086 -0.198490 0.042741 0.155749 29.051153 42.908461 13.116185 -11.206567 17.883528 -5.550191 26.361470 0.028712 6 Cu 9.970024 2.505375 5.701820 0.371521 108.644416 0.22106395E+04 0.74405465E+05 21.236774 17.606918 -0.030650 1.783624 0.999731 56.098389 165.102458 0.346050 0.525872 -1.052982 -0.150293 -0.052679 -0.151872 0.220064 0.143491 -0.030234 0.062486 0.157531 -0.079609 -0.181346 0.004212 0.177134 25.400740 26.278028 7.471058 10.963091 17.059213 4.043185 32.864977 0.069285 7 Cu 8.550062 5.614747 10.241560 0.595742 86.691691 0.11968049E+04 0.34165723E+05 17.118231 12.081536 0.710820 2.081121 0.998627 46.942940 122.636839 0.469123 0.457354 -1.102742 0.006987 -0.009211 -0.021295 0.024231 0.016205 0.088894 0.013735 0.105248 0.011996 -0.064713 -0.057052 0.121765 23.605645 26.937569 -15.120456 4.741367 32.467546 -1.101683 11.411820 -0.498525 8 Cu -1.665903 9.833055 21.684476 0.484104 97.583995 0.14124818E+04 0.42208669E+05 18.701513 13.273037 0.499499 1.992215 0.997901 50.183476 136.024872 0.438226 0.467723 -1.091888 -0.022535 -0.021236 -0.014338 0.034123 0.012015 -0.121925 -0.023355 0.066563 -0.025797 -0.110939 -0.031064 0.142004 25.173459 26.505114 -15.256162 -6.847233 35.070762 3.431247 13.944502 0.020824 9 Cu 1.321920 4.015365 22.456116 0.293759 117.184737 0.18489284E+04 0.59012017E+05 21.156808 15.325730 0.553812 1.961930 0.999177 54.575225 152.155282 0.402840 0.476380 -1.088478 0.161279 0.084477 0.052077 0.189366 -0.004383 -0.092842 -0.056177 -0.102244 0.239819 -0.136900 -0.003277 0.140177 28.536120 24.571647 -11.816251 2.171602 48.400213 1.376162 12.636500 0.013277 10 Cu 5.377845 11.347877 11.204955 0.468592 94.561869 0.15334926E+04 0.46510133E+05 18.213568 13.803460 0.713494 2.057006 0.997732 49.620817 133.000089 0.433426 0.465935 -1.099187 -0.135751 -0.055390 0.086604 0.170284 0.001146 0.068124 0.047798 -0.006765 0.014179 -0.082235 -0.002278 0.084512 24.616870 18.346754 -9.205310 -1.073639 40.559203 -4.256742 14.944654 0.064173 11 Cu 4.092395 5.735546 7.374940 0.338803 127.189784 0.21685417E+04 0.72759961E+05 23.036213 17.183494 0.011586 1.786420 0.999250 57.776633 170.703931 0.357516 0.510607 -1.058995 -0.009133 0.050487 0.218593 0.224533 0.037645 0.124254 0.044848 -0.019739 -0.412037 -0.199695 0.043242 0.156453 29.100577 42.985258 13.139951 11.233669 17.910953 5.560701 26.405519 0.029254 12 Cu 1.870469 8.545335 17.401180 0.371430 108.952155 0.22173799E+04 0.74694257E+05 21.283046 17.639556 -0.034620 1.782299 0.999726 56.141552 165.334888 0.345535 0.526219 -1.052736 -0.150540 -0.051885 0.152057 0.220172 0.142963 0.030097 -0.062033 0.157878 -0.080087 -0.180653 0.003829 0.176823 25.465800 26.338855 7.481433 -11.007803 17.087083 -4.049523 32.971464 0.075910 13 H -0.305232 8.772438 14.203724 0.109252 1.426123 0.10746090E+02 0.11323209E+03 2.097980 1.926266 -1.025938 2.398923 0.997241 3.573955 10.264091 0.448925 1.294832 -0.708987 -0.037922 0.006638 0.023524 0.045117 0.007741 -0.017553 -0.003322 -0.006990 -0.033740 -0.023432 0.003094 0.020338 2.168052 2.432409 -0.237988 -0.580991 1.872941 0.210500 2.198808 0.000832 14 H 5.718083 2.118818 11.105612 0.119599 1.095091 0.74636310E+01 0.71904563E+02 1.747297 1.591331 -1.028602 2.403549 0.997828 3.375825 9.316621 0.499686 1.272337 -0.711015 0.034905 -0.009741 -0.026451 0.044866 -0.003618 -0.011762 -0.008674 -0.000631 0.011862 -0.016172 0.001579 0.014593 1.828533 2.313156 -0.231106 -0.556046 1.545784 0.030556 1.626659 0.000158 15 H 9.375997 0.176367 2.384230 0.103800 1.565621 0.12117143E+02 0.13200599E+03 2.250861 2.057491 -1.300330 2.266032 0.993543 3.820166 11.276764 0.429147 1.310108 -0.704577 0.032649 -0.013120 0.030552 0.046600 -0.008813 0.010968 -0.005314 0.005277 0.002213 -0.010802 -0.006685 0.017487 2.329881 2.479655 -0.424803 0.566235 2.150400 -0.140891 2.359589 -0.000710 16 H 0.647108 3.737527 4.170091 0.117464 1.308678 0.92289367E+01 0.93896172E+02 1.985923 1.784175 -1.092644 2.368505 0.996806 3.568546 10.169600 0.465431 1.293465 -0.707052 -0.011200 -0.013930 -0.045569 0.048949 0.015512 -0.006802 0.004029 0.014579 0.054432 -0.027313 0.007048 0.020265 2.131905 1.782367 0.181698 0.391656 1.604859 0.365288 3.008488 0.005444 17 H 2.300283 11.297141 22.483840 0.108424 1.253867 0.88398590E+01 0.89482937E+02 1.966458 1.772344 -1.062168 2.376909 0.996766 3.673642 10.638835 0.454077 1.332546 -0.697821 -0.015146 -0.030351 -0.033771 0.047865 -0.003074 0.018813 0.015882 -0.004855 0.004254 -0.026209 0.002721 0.023488 2.074416 1.775424 0.259766 0.359104 2.271176 0.695998 2.176650 0.003397 18 H 5.969658 1.282888 22.758765 0.104035 1.204863 0.84877834E+01 0.84751853E+02 1.883734 1.712925 -1.127430 2.346595 0.996324 3.616367 10.282794 0.473192 1.296324 -0.705121 -0.036151 0.012077 -0.023010 0.044522 -0.002466 0.009294 0.006807 -0.002969 0.007377 -0.012773 0.001572 0.011200 1.974439 2.453586 -0.255020 0.619555 1.671792 -0.045923 1.797938 -0.000085 19 H 0.347649 6.720059 13.750906 0.105029 1.464899 0.11125343E+02 0.11836971E+03 2.134438 1.956924 -1.209529 2.305987 0.995737 3.697789 10.706875 0.445977 1.290821 -0.708815 -0.026854 -0.032644 0.020158 0.046831 0.001754 -0.022748 -0.011046 0.006505 -0.015188 -0.025483 -0.000872 0.026355 2.224079 1.932877 0.483616 -0.192687 2.830323 -0.265225 1.909038 0.001211 20 H 3.067639 8.052475 11.292746 0.106966 1.116433 0.82702457E+01 0.82435661E+02 1.818292 1.711510 -1.265164 2.283945 0.994344 3.703967 10.687056 0.462634 1.328225 -0.697531 0.035880 -0.006459 -0.024926 0.044163 -0.003506 -0.008468 0.002686 0.016378 0.001739 -0.009353 -0.004963 0.014316 1.863858 2.125116 -0.121707 -0.491096 1.742239 0.163196 1.724220 -0.000499 21 H 4.591517 4.010533 10.925409 0.091392 1.182669 0.87088236E+01 0.87947730E+02 1.887705 1.752866 -1.236088 2.284929 0.994385 3.832987 11.136597 0.458429 1.323029 -0.698121 0.015817 0.028495 -0.032578 0.046081 0.000837 -0.016118 -0.006193 -0.003074 -0.002438 -0.017835 0.000971 0.016864 1.952334 1.722276 0.159464 -0.223234 2.179528 -0.614152 1.955196 -0.000143 22 H 2.042210 2.897973 13.640011 0.124743 1.186216 0.87971984E+01 0.88286981E+02 1.844741 1.731864 -1.187152 2.329718 0.996325 3.481416 9.798789 0.477352 1.278541 -0.710319 -0.041400 0.006847 0.026782 0.049781 -0.002366 -0.014750 0.003446 0.007939 -0.002659 -0.013359 -0.004162 0.017520 1.887803 2.202746 -0.168800 -0.362769 1.706548 -0.054795 1.754116 -0.000285 23 H 7.288116 6.374574 2.617570 0.112833 1.297682 0.91330276E+01 0.91753626E+02 1.916839 1.735599 -0.882299 2.468675 0.999285 3.316736 9.089896 0.492927 1.236845 -0.722212 0.032010 -0.014100 0.030734 0.046562 0.004096 0.018190 0.003489 -0.000337 -0.006559 -0.018889 -0.000345 0.019234 1.999164 2.231568 -0.273459 0.580413 1.752350 -0.224296 2.013575 -0.000747 24 H 6.697743 8.574327 2.280266 0.109733 1.348192 0.98444917E+01 0.10020200E+03 1.924197 1.770738 -0.960479 2.426319 0.998214 3.337522 9.037352 0.503821 1.194391 -0.732701 0.027562 0.035723 0.020197 0.049434 0.003266 0.023002 0.007309 -0.004310 -0.022665 -0.026826 0.003368 0.023458 1.989471 1.815828 0.434268 0.226051 2.372405 0.322936 1.780180 -0.000101 25 H 2.578211 5.010751 4.678358 0.101776 1.427356 0.10490761E+02 0.11042354E+03 2.134034 1.926587 -1.028120 2.395635 0.996940 3.668239 10.700606 0.438581 1.326788 -0.701205 0.024680 0.017765 -0.034328 0.045860 0.009057 -0.007597 -0.002697 0.001647 0.057063 -0.018885 -0.002868 0.021753 2.245206 2.181057 0.330133 -0.665467 1.742323 -0.365541 2.812236 -0.000208 26 H 3.862848 7.419487 22.952831 0.116583 1.263681 0.92320625E+01 0.94279507E+02 1.954991 1.796535 -1.343454 2.254256 0.993730 3.688897 10.658584 0.457492 1.311004 -0.702107 -0.031786 0.005808 -0.034447 0.047230 -0.001772 0.010494 -0.003990 0.016362 0.020738 -0.012472 -0.004502 0.016974 2.023584 2.296204 -0.144817 0.649135 1.801295 -0.149821 1.973252 -0.000350 27 H -0.223596 3.855910 8.019051 0.096409 1.161069 0.84594882E+01 0.85568686E+02 1.926516 1.772709 -1.454508 2.187341 0.991658 3.996029 11.961992 0.434684 1.393035 -0.683082 -0.028198 -0.002891 0.033320 0.043746 0.002954 -0.004704 -0.005390 0.008753 0.015632 -0.009155 -0.001470 0.010625 2.013236 2.179007 0.229636 -0.615137 1.494448 -0.120536 2.366252 -0.000141 28 H 7.794322 2.732478 8.899276 0.109171 1.427358 0.10757636E+02 0.11338628E+03 2.099309 1.927387 -1.026718 2.398475 0.997229 3.575705 10.271213 0.448756 1.294947 -0.708958 -0.037927 0.006640 -0.023477 0.045097 0.007749 0.017544 0.003329 -0.007000 -0.033873 -0.023448 0.003095 0.020353 2.169465 2.434081 -0.238243 0.581544 1.874111 -0.210714 2.200203 0.000788 29 H -2.381471 8.158778 11.997388 0.119607 1.095079 0.74635007E+01 0.71902755E+02 1.747261 1.591300 -1.028620 2.403545 0.997828 3.375751 9.316280 0.499701 1.272309 -0.711022 0.034900 -0.009745 0.026457 0.044866 -0.003619 0.011760 0.008671 -0.000636 0.011875 -0.016170 0.001578 0.014592 1.828494 2.313095 -0.231091 0.556027 1.545752 -0.030551 1.626635 0.000150 30 H 1.276442 6.216327 20.718770 0.103632 1.568887 0.12149234E+02 0.13245598E+03 2.254795 2.060812 -1.301742 2.265184 0.993522 3.825175 11.299410 0.428573 1.310868 -0.704406 0.032608 -0.013047 -0.030514 0.046525 -0.008771 -0.010903 0.005365 0.005288 0.002102 -0.010695 -0.006742 0.017437 2.334133 2.484135 -0.426085 -0.567540 2.154622 0.141131 2.363643 -0.000206 31 H 3.957053 9.777487 18.932908 0.117634 1.308352 0.92260455E+01 0.93865804E+02 1.986248 1.784392 -1.092620 2.368691 0.996810 3.567821 10.169747 0.465177 1.294185 -0.706905 -0.011219 -0.013872 0.045595 0.048961 0.015415 0.006804 -0.003949 0.014668 0.054447 -0.027225 0.006948 0.020277 2.132303 1.782649 0.181752 -0.391839 1.605012 -0.365454 3.009248 0.005316 32 H -1.009663 5.257181 0.619160 0.107994 1.254911 0.88467934E+01 0.89558488E+02 1.966492 1.772226 -1.060620 2.377335 0.996785 3.673632 10.634391 0.454466 1.331323 -0.698076 -0.015244 -0.030239 0.033618 0.047718 -0.002816 -0.018723 -0.015644 -0.004840 0.004102 -0.025867 0.002511 0.023357 2.074551 1.775244 0.259852 -0.359115 2.271533 -0.696381 2.176875 0.003588 33 H -2.129897 7.322848 0.344235 0.104018 1.203405 0.84761743E+01 0.84601050E+02 1.881674 1.711356 -1.126905 2.346743 0.996343 3.614133 10.271972 0.473607 1.295723 -0.705252 -0.036053 0.012272 0.022775 0.044374 -0.002470 -0.009219 -0.006829 -0.003140 0.007393 -0.012748 0.001592 0.011156 1.972091 2.450232 -0.254513 -0.618261 1.670115 0.045790 1.795928 0.000170 34 H 8.447203 0.680099 9.352094 0.104984 1.465170 0.11127827E+02 0.11840001E+03 2.134427 1.956928 -1.210107 2.305665 0.995729 3.698335 10.707820 0.446061 1.290538 -0.708870 -0.026859 -0.032646 -0.020136 0.046826 0.001751 0.022760 0.011054 0.006510 -0.015221 -0.025502 -0.000866 0.026367 2.224065 1.932855 0.483580 0.192652 2.830342 0.265193 1.908997 0.001177 35 H -0.242306 2.012515 11.810254 0.106963 1.116466 0.82705314E+01 0.82439285E+02 1.818333 1.711544 -1.265181 2.283935 0.994344 3.704020 10.687287 0.462628 1.328232 -0.697529 0.035879 -0.006459 0.024927 0.044163 -0.003506 0.008468 -0.002687 0.016374 0.001737 -0.009351 -0.004964 0.014315 1.863900 2.125174 -0.121711 0.491110 1.742274 -0.163202 1.724253 -0.000499 36 H -3.508038 10.050493 12.177591 0.091394 1.182718 0.87092344E+01 0.87952919E+02 1.887758 1.752908 -1.236128 2.284915 0.994384 3.833024 11.136772 0.458423 1.323030 -0.698121 0.015813 0.028493 0.032580 0.046080 0.000832 0.016116 0.006193 -0.003082 -0.002436 -0.017836 0.000977 0.016859 1.952396 1.722324 0.159479 0.223241 2.179607 0.614188 1.955256 -0.000143 37 H 5.352155 8.937933 9.462989 0.124733 1.186240 0.87974906E+01 0.88290871E+02 1.844779 1.731903 -1.187184 2.329695 0.996324 3.481537 9.799264 0.477342 1.278556 -0.710315 -0.041404 0.006842 -0.026778 0.049781 -0.002362 0.014754 -0.003442 0.007940 -0.002664 -0.013363 -0.004159 0.017522 1.887840 2.202767 -0.168797 0.362762 1.706600 0.054812 1.754152 -0.000279 38 H 3.978171 0.334614 20.485430 0.112798 1.298238 0.91384310E+01 0.91821640E+02 1.917412 1.736140 -0.882227 2.468660 0.999288 3.317277 9.092108 0.492837 1.236884 -0.722205 0.031677 -0.014405 -0.030763 0.046447 0.004012 -0.018042 -0.003562 -0.000650 -0.006123 -0.018768 -0.000279 0.019047 1.999743 2.232208 -0.273461 -0.580557 1.752832 0.224314 2.014187 0.000060 39 H 3.387798 2.534367 20.822734 0.109646 1.343795 0.98031941E+01 0.99659568E+02 1.918696 1.765985 -0.955997 2.428494 0.998259 3.331768 9.011149 0.505030 1.192993 -0.733043 0.027323 0.035541 -0.020446 0.049272 0.003172 -0.022663 -0.007403 -0.004147 -0.021496 -0.026341 0.003127 0.023214 1.983640 1.810674 0.432459 -0.225059 2.365033 -0.321744 1.775214 0.000255 40 H 5.888157 11.050711 18.424642 0.101981 1.425327 0.10472315E+02 0.11017770E+03 2.131889 1.924812 -1.026431 2.396630 0.996964 3.664765 10.686953 0.438824 1.326677 -0.701240 0.024727 0.017726 0.034340 0.045878 0.009061 0.007551 0.002690 0.001715 0.056865 -0.018853 -0.002820 0.021673 2.242828 2.178904 0.329656 0.664600 1.740709 0.364994 2.808872 -0.000268 41 H 0.552902 1.379527 0.150169 0.116342 1.266047 0.92537636E+01 0.94555840E+02 1.957165 1.798427 -1.345885 2.252846 0.993694 3.693270 10.674025 0.457338 1.310685 -0.702156 -0.031710 0.005780 0.034428 0.047162 -0.001948 -0.010482 0.003815 0.016262 0.020740 -0.012345 -0.004592 0.016937 2.025924 2.298780 -0.145180 -0.649996 1.803642 0.150146 1.975349 0.000057 42 H 3.086349 9.895870 15.083949 0.096436 1.160883 0.84578865E+01 0.85548196E+02 1.926303 1.772537 -1.454368 2.187431 0.991660 3.995575 11.960224 0.434707 1.393028 -0.683085 -0.028203 -0.002894 -0.033309 0.043741 0.002950 0.004702 0.005393 0.008754 0.015597 -0.009152 -0.001466 0.010618 2.013006 2.178692 0.229590 0.614957 1.494307 0.120489 2.366019 -0.000149 43 C 4.262615 4.759488 0.094722 0.493474 29.847962 0.29882871E+03 0.64317339E+04 8.669989 6.023018 0.044279 2.045583 0.999583 23.736876 66.461161 0.625120 0.455237 -1.035115 -0.036541 -0.079318 -0.041891 0.096857 0.012782 -0.063016 -0.023995 0.023259 0.198204 -0.054383 -0.049627 0.104009 10.632733 13.793865 -0.062217 4.639077 11.211882 0.895234 6.892452 0.003697 44 C 0.381413 8.649223 13.591495 0.009695 29.356179 0.35404012E+03 0.79721664E+04 8.408524 6.352305 0.141091 2.045723 0.999547 27.594580 79.750158 0.636415 0.427407 -1.048642 0.015180 0.069742 -0.049133 0.086651 0.015225 -0.015813 0.007324 0.061219 -0.023225 -0.034996 -0.006973 0.041969 9.741728 7.934070 -0.634859 -2.336178 14.443330 0.767605 6.847784 0.021528 45 C 1.935328 9.506897 12.006629 0.033428 37.321256 0.43492612E+03 0.10200331E+05 9.824841 7.025910 -0.048412 1.988608 0.999636 27.268458 77.654193 0.613601 0.425619 -1.061080 -0.037339 -0.028399 0.054672 0.072040 0.006015 0.005079 0.011619 0.094091 0.036806 -0.055449 0.012987 0.042462 12.391878 9.486900 1.020230 -2.949043 20.358673 -1.109554 7.330060 0.046228 46 C 4.986856 2.271025 11.653153 0.044457 28.047960 0.31720283E+03 0.69079720E+04 8.089745 5.975298 0.321631 2.125853 0.999759 25.781544 71.866924 0.666315 0.422098 -1.058195 -0.007254 -0.059511 0.046306 0.075753 0.012553 0.000989 0.005820 0.028656 0.048120 -0.027667 0.009762 0.017905 9.569165 9.749749 -2.513847 -2.185956 12.067559 -2.769408 6.890187 0.012142 47 C 8.482370 2.778382 2.790842 0.536532 28.679731 0.26745038E+03 0.56492537E+04 8.634820 5.794613 -0.194052 1.974434 0.999417 23.522884 67.181914 0.615916 0.470800 -1.017307 0.023431 0.068884 0.048254 0.087306 0.041341 -0.057870 -0.032808 0.071820 0.035537 -0.061692 -0.037526 0.099218 10.857111 9.948051 -1.404321 4.874069 11.269645 2.369723 11.353637 0.043653 48 C 8.219286 1.715349 1.889825 0.019290 38.446431 0.40111054E+03 0.92263034E+04 10.001270 6.717815 0.113104 2.043782 0.999716 26.887760 76.031510 0.631131 0.421913 -1.062539 -0.041673 -0.014098 -0.063046 0.076878 0.009345 0.005224 -0.021987 0.054347 0.023747 -0.042737 0.017680 0.025058 12.908856 9.401182 -2.135281 2.822881 18.185150 5.766173 11.140235 0.085605 49 C 8.728814 0.459037 1.776621 0.043075 29.930935 0.33471080E+03 0.74406914E+04 8.571816 6.195305 0.019509 2.017055 0.999349 27.023152 77.899926 0.640731 0.430018 -1.045804 -0.019290 -0.031483 -0.048241 0.060749 0.019318 -0.016538 -0.036106 0.113638 0.054870 -0.080558 0.016562 0.063995 10.366269 8.027379 -2.732697 1.696092 14.325167 3.561475 8.746262 -0.005008 50 C 0.854442 3.974294 5.045695 -0.034334 31.888936 0.40935730E+03 0.95185135E+04 8.905496 6.831009 0.141010 2.030559 0.999473 28.605397 82.867219 0.616227 0.427463 -1.053011 -0.050177 -0.021976 0.059656 0.080991 0.014391 0.002984 0.009744 0.016999 0.136813 -0.040096 -0.007104 0.047200 10.296529 10.825796 3.330380 1.321879 6.298005 1.528154 13.765784 0.152017 51 C 2.574736 11.922881 0.018482 -0.021728 30.197591 0.36238547E+03 0.81956510E+04 8.575989 6.421949 0.208865 2.059873 0.999704 27.935982 80.523574 0.634599 0.426770 -1.050582 0.050013 -0.006613 0.031302 0.059371 0.023987 0.006433 0.027314 0.018302 0.046162 -0.040662 0.000734 0.039928 9.966384 9.725343 -2.161990 2.868004 11.854278 2.674073 8.319531 0.086474 52 C 6.711282 1.087193 0.173272 0.045696 30.152826 0.36117030E+03 0.81467267E+04 8.596100 6.441907 0.189981 2.066502 0.999585 27.092420 77.535128 0.630212 0.430872 -1.049949 0.018117 0.048051 0.054154 0.074631 -0.001711 0.004887 -0.022885 0.068997 0.062100 -0.052048 0.020520 0.031528 10.049969 9.922413 -2.320682 2.738983 12.490638 2.627784 7.736857 0.015146 53 C 0.767268 7.417071 13.311949 0.003284 29.765424 0.36881634E+03 0.84191348E+04 8.643604 6.579948 -0.116480 1.955556 0.999436 28.335064 83.383248 0.609513 0.440216 -1.037354 0.036981 -0.015915 -0.071461 0.082021 0.035687 -0.006251 -0.024643 0.052052 0.001892 -0.051870 0.001858 0.050012 10.089406 7.924245 -0.774182 -2.480794 15.169262 1.822869 7.174711 0.019220 54 C 2.338510 8.202266 11.847218 0.033326 30.430402 0.36321427E+03 0.82257484E+04 8.698682 6.506552 0.014763 2.010828 0.999453 27.370035 79.155952 0.618762 0.437089 -1.043479 -0.032826 -0.041242 0.032883 0.062127 0.018496 0.028988 0.017390 0.120499 0.139561 -0.087600 0.012454 0.075146 10.557078 8.098129 0.706158 -2.205410 17.463848 0.333879 6.109256 0.003942 55 C 4.274214 3.406537 11.563052 0.019326 29.514293 0.36016014E+03 0.81241477E+04 8.482195 6.436020 0.097700 2.034733 0.999665 27.234063 78.126446 0.629584 0.431291 -1.048932 -0.069041 0.006631 0.046331 0.083410 0.042983 0.008358 -0.016233 0.020197 0.095215 -0.063401 0.026835 0.036565 9.979733 10.330394 -3.818706 -1.573358 12.762567 -2.506828 6.846237 0.001869 56 C 2.802269 2.802541 13.110953 -0.005816 31.190599 0.38626281E+03 0.88459078E+04 8.772375 6.655402 0.102140 2.030753 0.999541 27.709205 79.481913 0.621942 0.430028 -1.052168 0.008415 0.047502 -0.042760 0.064464 0.022008 0.015366 0.033606 0.075423 0.092695 -0.067812 0.010686 0.057127 10.494480 9.331996 -2.734407 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0.123700 -0.068684 0.026077 0.042607 11.561767 11.410015 -0.321541 4.005201 15.542800 0.991576 7.732486 -0.016139 101 N 7.163966 2.017347 1.051187 -0.266127 44.944240 0.58182990E+03 0.14515885E+05 10.719690 7.864561 -0.149866 1.946136 0.999554 29.670854 84.092003 0.615849 0.398643 -1.090445 0.051787 -0.137062 0.007694 0.146721 0.013893 0.044157 0.031307 0.081785 0.037994 -0.060896 -0.015749 0.076646 13.127838 11.850165 -2.256732 4.240871 16.508632 3.849688 11.024716 0.077508 102 N 1.765539 7.115073 12.415552 -0.203564 41.174985 0.52784532E+03 0.12821421E+05 10.031061 7.412955 -0.079592 1.984586 0.999517 28.327553 78.597558 0.645906 0.390398 -1.098800 -0.071280 0.133247 0.009607 0.151419 0.063707 -0.039003 -0.001924 0.050509 0.066130 -0.083770 0.005515 0.078255 12.674356 9.355301 0.280295 -2.873710 20.599949 2.164225 8.067818 0.073677 103 N 1.894180 2.186466 22.061055 -0.160970 38.099974 0.49234281E+03 0.11798968E+05 9.643138 7.245264 -0.220050 1.947782 0.999389 27.907202 77.904880 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13.025118 3.450855 -2.901666 7.195523 -2.119475 21.871675 0.156403 109 N 6.487564 9.881375 10.849169 -0.184575 39.238811 0.51162112E+03 0.12292890E+05 9.619784 7.237411 -0.055348 1.995275 0.999497 27.857280 76.105828 0.663974 0.383928 -1.106796 0.046225 -0.134834 0.004330 0.142603 0.019268 0.030859 0.038641 0.126793 0.098356 -0.092434 0.011089 0.081345 11.967688 11.613057 -4.952101 1.051925 16.375697 3.295662 7.914311 0.032793 110 N -2.113012 11.717522 21.686786 -0.202890 37.577039 0.44317298E+03 0.10415010E+05 9.614145 6.963848 -0.172445 1.958779 0.999693 28.096265 79.402534 0.635131 0.410352 -1.073658 -0.033787 0.114813 -0.004686 0.119773 0.037528 0.001104 0.008712 0.063934 0.129118 -0.071303 0.026511 0.044792 11.539886 11.391639 -0.324944 -3.998773 15.508268 -0.987747 7.719751 0.008195 111 N -0.935588 8.057307 22.051814 -0.260005 44.757875 0.57868557E+03 0.14419139E+05 10.694161 7.845221 -0.151378 1.947046 0.999546 29.583608 83.815244 0.616326 0.398840 -1.090216 0.048156 -0.137803 -0.010860 0.146378 0.013318 -0.042109 -0.033496 0.088890 0.040122 -0.065595 -0.011417 0.077012 13.097404 11.825733 -2.255105 -4.231368 16.467882 -3.835399 10.998596 0.104361 112 N 9.865094 1.075113 10.687448 -0.203609 41.177635 0.52787726E+03 0.12822432E+05 10.031566 7.413215 -0.079739 1.984529 0.999517 28.328606 78.602023 0.645888 0.390402 -1.098794 -0.071294 0.133255 -0.009595 0.151433 0.063703 0.039019 0.001916 0.050502 0.066041 -0.083758 0.005497 0.078262 12.675150 9.355702 0.280144 2.873706 20.601765 -2.164511 8.067983 0.073641 113 O 3.163915 4.940687 22.629389 -0.499757 39.931703 0.49874340E+03 0.11777755E+05 9.318428 6.905055 0.230951 2.126662 0.997725 27.103639 70.830999 0.723490 0.358499 -1.138309 0.002000 -0.047737 0.006372 0.048202 0.008189 0.002971 -0.024073 0.131633 0.017705 -0.076398 0.012984 0.063414 11.322204 18.502047 0.688464 5.911535 7.581864 0.304907 7.882701 -0.000453 114 O 4.900179 3.611896 0.291098 -0.544815 41.237834 0.59982746E+03 0.14856853E+05 9.556776 7.611155 0.044900 2.036959 0.997684 28.897671 77.737443 0.682810 0.362165 -1.133647 -0.000028 0.024584 0.002245 0.024687 -0.073817 0.011430 -0.035323 0.011564 -0.071877 -0.070379 -0.024613 0.094992 11.158325 12.801409 -4.451673 3.157309 13.819617 -0.752118 6.853949 -0.033514 115 O 9.491623 2.621343 3.622550 -0.597413 52.014908 0.64356356E+03 0.16174009E+05 11.221631 7.828408 0.401346 2.145529 0.998110 29.281758 78.565219 0.682485 0.357097 -1.141099 -0.026313 0.046996 -0.014520 0.055784 0.015101 0.048172 -0.045872 0.138852 0.172225 -0.115713 0.014240 0.101473 14.849316 15.637747 0.482688 10.929510 7.336496 1.177838 21.573707 0.016168 116 O 7.873543 3.853494 2.726154 -0.505146 39.974983 0.54453909E+03 0.13231501E+05 9.514658 7.364757 0.046885 2.055480 0.997875 28.080022 76.053982 0.674850 0.373524 -1.119298 0.019983 -0.027230 -0.005691 0.034252 -0.031530 -0.001241 -0.049351 0.012264 -0.080595 -0.066634 0.007239 0.059395 11.176836 11.421285 -5.459290 2.988285 13.853735 -1.491461 8.255489 -0.018376 117 O 3.203053 5.532603 9.114134 -0.533329 38.125942 0.57286701E+03 0.14002623E+05 8.937883 7.390432 0.402077 2.170840 0.998230 27.891535 74.115968 0.700863 0.357534 -1.139271 -0.010743 0.013694 -0.034092 0.038278 0.025820 -0.017766 -0.033797 0.045439 -0.275583 -0.101709 0.016056 0.085654 10.137919 14.649967 4.114393 0.065277 7.272542 0.347781 8.491250 0.002406 118 O 1.279945 4.771568 9.952772 -0.500441 37.496093 0.54102571E+03 0.13059782E+05 9.012535 7.310681 0.136505 2.104341 0.996191 27.228819 72.321794 0.684950 0.370450 -1.127204 0.023863 0.031630 0.004467 0.039873 -0.035373 -0.029062 -0.022716 -0.021317 0.054706 -0.062837 0.027736 0.035101 10.213221 10.501590 1.154741 -4.266269 5.632838 -0.015849 14.505235 0.026729 119 O 2.094756 0.782779 14.915297 -0.416924 40.549254 0.46097172E+03 0.10817533E+05 9.795302 6.889992 -0.103821 2.039071 0.995384 26.571181 72.318515 0.675862 0.386184 -1.102464 -0.012295 -0.046095 -0.022995 0.052960 0.029060 0.038336 0.032113 0.086141 -0.093334 -0.062198 -0.023900 0.086098 12.229481 17.511562 2.157705 -7.531413 7.768912 -1.375384 11.407970 -0.002092 120 O -1.116492 11.558067 14.048934 -0.590841 44.742510 0.64223961E+03 0.16220946E+05 10.178342 7.952307 0.149831 2.060904 0.998327 29.695575 81.313740 0.656760 0.369250 -1.125417 -0.003711 0.026343 -0.010268 0.028516 -0.058987 0.001520 0.066373 0.042669 -0.144398 -0.102811 0.005013 0.097798 12.013590 15.195756 -5.865691 -3.249910 13.156988 1.128885 7.688025 -0.037116 121 O 3.378411 10.482955 10.611208 -0.544472 33.766574 0.47083392E+03 0.10987855E+05 8.353731 6.752318 0.247731 2.137777 0.995936 27.193250 71.239291 0.722756 0.363136 -1.131756 -0.009888 0.023715 0.029745 0.039306 -0.004516 0.027528 0.031326 0.124075 0.047674 -0.081463 0.012088 0.069374 9.570565 13.417512 0.308223 -4.065042 7.431694 0.045508 7.862490 0.005166 122 O 1.936232 11.777922 11.620809 -0.545346 40.354884 0.55120036E+03 0.13392160E+05 9.444371 7.333379 -0.001272 2.038608 0.996572 28.156286 75.481621 0.689025 0.365873 -1.128631 0.020790 -0.019957 0.003118 0.028987 -0.042671 -0.001341 0.038362 0.018458 0.007333 -0.059873 0.003568 0.056305 11.322292 12.614027 -4.831854 -2.513962 14.966058 0.584424 6.386789 -0.039775 123 O 6.473861 10.980647 0.473612 -0.501879 40.060169 0.50045144E+03 0.11828336E+05 9.337944 6.916064 0.232908 2.126268 0.997776 27.148135 70.980774 0.723031 0.358416 -1.138362 0.002580 -0.048542 -0.006428 0.049034 0.008753 -0.002596 0.023029 0.133882 0.018266 -0.077005 0.012516 0.064489 11.350547 18.555110 0.687379 -5.930178 7.596462 -0.304551 7.900071 0.005455 124 O -3.199375 9.651856 22.811902 -0.543588 41.293409 0.60058845E+03 0.14881552E+05 9.565087 7.615519 0.047328 2.037697 0.997692 28.904511 77.790505 0.682624 0.362121 -1.133595 0.003321 0.024750 -0.003963 0.025284 -0.074682 -0.008745 0.036665 0.011200 -0.074001 -0.072952 -0.022638 0.095590 11.170876 12.822336 -4.459989 -3.164751 13.828605 0.755633 6.861687 0.000754 125 O 1.392069 8.661303 19.480450 -0.599750 52.306302 0.64728957E+03 0.16292743E+05 11.265417 7.852368 0.397075 2.142986 0.998123 29.352078 78.839852 0.681203 0.357219 -1.140890 -0.026846 0.047687 0.014523 0.056619 0.016368 -0.048670 0.046167 0.137947 0.176014 -0.116459 0.014239 0.102220 14.917056 15.709959 0.482855 -10.989977 7.362567 -1.181025 21.678643 0.016142 126 O -0.226012 9.893454 20.376846 -0.503387 39.968161 0.54421955E+03 0.13222477E+05 9.512868 7.361364 0.045176 2.055146 0.997858 28.069505 76.034652 0.675140 0.373400 -1.119334 0.017789 -0.026734 0.007935 0.033078 -0.032233 0.003458 0.050722 0.012024 -0.081215 -0.068949 0.009098 0.059852 11.177671 11.427650 -5.462972 -2.993212 13.849333 1.497193 8.256030 0.012348 127 O 6.512998 11.572563 13.988867 -0.533416 38.131468 0.57296962E+03 0.14005777E+05 8.939013 7.391326 0.401967 2.170756 0.998231 27.893916 74.124335 0.700787 0.357556 -1.139251 -0.010737 0.013693 0.033998 0.038192 0.025815 0.017742 0.033777 0.045461 -0.275601 -0.101703 0.016054 0.085649 10.139161 14.651779 4.114909 -0.064915 7.273293 -0.347683 8.492411 0.002418 128 O 4.589891 10.811528 13.150228 -0.500354 37.488902 0.54091304E+03 0.13056322E+05 9.011234 7.309815 0.136816 2.104479 0.996191 27.226454 72.312377 0.685009 0.370439 -1.127217 0.023882 0.031635 -0.004489 0.039890 -0.035399 0.029070 0.022738 -0.021348 0.054673 -0.062872 0.027767 0.035105 10.211556 10.499750 1.154601 4.264899 5.632168 0.015786 14.502751 0.026554 129 O 5.404701 6.822739 8.187703 -0.416894 40.572262 0.46121274E+03 0.10824906E+05 9.799696 6.892341 -0.104648 2.038779 0.995379 26.575214 72.341829 0.675647 0.386246 -1.102389 -0.012394 -0.046097 0.023091 0.053026 0.029038 -0.038235 -0.032158 0.086209 -0.093902 -0.062317 -0.023791 0.086108 12.235863 17.521355 2.158901 7.536287 7.772322 1.376193 11.413911 -0.002054 130 O 6.983063 5.518107 9.054066 -0.590928 44.767417 0.64261254E+03 0.16233034E+05 10.182977 7.955184 0.149175 2.060649 0.998323 29.700971 81.340324 0.656558 0.369303 -1.125355 -0.003752 0.026355 0.010401 0.028580 -0.058979 -0.001529 -0.066457 0.042694 -0.144800 -0.102939 0.005070 0.097869 12.020126 15.205661 -5.869657 3.253040 13.162935 -1.130137 7.691780 -0.037092 131 O 0.068466 4.442995 12.491792 -0.544462 33.765203 0.47080967E+03 0.10987134E+05 8.353478 6.752115 0.247786 2.137801 0.995936 27.192785 71.237299 0.722772 0.363133 -1.131760 -0.009895 0.023714 -0.029727 0.039293 -0.004515 -0.027531 -0.031325 0.124093 0.047737 -0.081477 0.012097 0.069380 9.570246 13.417041 0.308164 4.064832 7.431339 -0.045486 7.862359 0.005145 132 O -1.373714 5.737962 11.482191 -0.545337 40.354333 0.55118815E+03 0.13391782E+05 9.444281 7.333281 -0.001270 2.038612 0.996572 28.156047 75.480615 0.689032 0.365871 -1.128633 0.020779 -0.019971 -0.003107 0.028987 -0.042681 0.001331 -0.038357 0.018479 0.007367 -0.059887 0.003586 0.056301 11.322280 12.614279 -4.831905 2.514045 14.965724 -0.584503 6.386836 -0.039799 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.310090 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= 316513 The rms potential error without charges in kcal/mol is= 3.69193 The rms potential error with partial charges in kcal/mol is= 1.67058 The RRMSE value at monopole order= 0.45250 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.66795 The RRMSE value at monopole order with cloud penetration is= 0.45178 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66754 The RRMSE value at dipole order= 0.18081 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66520 The RRMSE value at dipole order with cloud penetration= 0.18018 ****************************************************** 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.