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14.061877 21.141879 0.055187 C 3.755237 -10.539919 20.415172 -0.162821 C -8.458393 14.086578 19.164141 0.495513 C -7.354594 14.711067 20.027720 -0.037346 C 2.769689 -11.126854 19.623656 -0.023092 C -12.571537 11.605278 19.685658 0.095986 C -11.795382 11.803692 17.537591 0.090175 C 10.387191 7.610893 15.947306 0.329051 C 10.207818 8.850942 16.433493 -0.187767 C 5.425071 4.440785 13.448988 0.156882 C 11.678383 7.041120 15.937479 -0.205329 C 7.050964 6.065814 13.719924 0.055064 C 6.151573 3.535208 14.245418 -0.162824 C 9.186915 5.660988 15.039273 0.495549 C 7.819493 5.222915 14.498572 -0.037342 C 7.403037 3.934107 14.711249 -0.023137 C 11.301872 9.555260 16.965070 0.095965 C 12.703474 7.816896 16.445893 0.090166 C -3.580863 7.838798 4.086965 0.328986 C -3.708674 6.815955 3.224556 -0.187764 C -2.472288 13.733718 1.865666 0.156821 C -3.750683 7.615657 5.470188 -0.205323 C -3.559082 11.727497 2.254990 0.055357 C -1.637275 13.535159 2.981697 -0.162843 C -3.002977 10.228790 4.232728 0.495618 C -2.782143 11.477607 3.369149 -0.037635 C -1.862120 12.410346 3.773213 -0.022980 C -3.971346 5.523773 3.711211 0.095957 C -4.042966 6.321718 5.859278 0.090092 C 8.584107 3.921014 1.382521 0.329002 C 7.662364 3.404861 0.551698 -0.187735 C 13.772378 0.492263 2.878751 0.156821 C 8.430334 5.236168 1.871048 -0.205301 C 12.243152 1.676102 1.606897 0.055354 C 13.306840 1.098248 4.061229 -0.162841 C 10.644790 3.376513 2.617174 0.495624 C 11.748577 2.316397 2.726203 -0.037603 C 12.321302 2.077180 3.948690 -0.022951 C 6.531638 4.165499 0.207530 0.095974 C 7.307822 5.926564 1.453414 0.090081 C 3.713268 7.645904 18.651750 0.329056 C 4.942190 7.944843 19.106351 -0.187765 C 2.378480 8.349754 12.435904 0.156871 C 2.745688 7.123689 19.536620 -0.205321 C 3.368615 7.547120 14.368017 0.055065 C 1.282528 8.847940 13.165886 -0.162826 C 2.274965 7.750303 16.654827 0.495550 C 2.317748 7.999649 15.141518 -0.037344 C 1.241464 8.594946 14.535773 -0.023137 C 5.241547 7.772087 20.468751 0.095954 C 3.135404 6.951473 20.851758 0.090165 C 15.522520 19.557499 4.745119 0.329068 C 15.394721 20.815776 4.290518 -0.187805 C -12.023876 18.533778 10.960965 0.156875 C 15.352681 18.471168 3.860249 -0.205298 C 15.544325 19.199709 9.028852 0.055192 C -11.188878 17.666550 10.230983 -0.162821 C 16.100404 18.236289 6.742042 0.495509 C 16.321249 18.359768 8.255351 -0.037375 C -11.413733 17.543478 8.861096 -0.023118 C 15.132042 21.040403 2.928118 0.095997 C 15.060393 18.781167 2.545111 0.090177 C -8.716147 -4.107745 22.014348 0.329097 C -8.895526 -5.148807 22.845171 -0.187818 C 14.976766 -0.359122 20.518118 0.156862 C -7.424955 -3.814353 21.525821 -0.205343 C -12.052345 -1.406259 21.789972 0.055359 C 15.703257 -0.596066 19.335640 -0.162872 C -9.916411 -2.346433 20.779695 0.495677 C -11.283826 -1.659142 20.670666 -0.037655 C 16.954715 -1.198932 19.448179 -0.022963 C -7.801479 -5.961317 23.189339 0.096009 C -6.399871 -4.642532 21.943455 0.090201 N 3.670803 4.911258 11.888651 -0.236116 N 0.304203 3.567584 9.661503 -0.390926 N -3.006231 3.384526 7.131132 -0.265321 N 12.958512 18.606051 11.508218 -0.236243 N 12.813901 14.984141 13.735366 -0.390931 N 13.744811 11.802059 16.265737 -0.265254 N -3.383332 15.147867 0.161672 -0.236251 N -12.997744 5.408583 21.585483 -0.390966 N -13.874019 8.552032 18.988197 -0.265352 N 5.857765 -11.648503 23.235197 -0.236217 N 18.983388 3.056363 1.811386 -0.390945 N 22.239187 3.278056 4.408672 -0.265329 N -5.880895 -5.667745 13.199344 -0.236241 N 19.407535 -6.924654 15.476561 -0.390960 N 16.097119 -9.024477 16.900260 -0.265360 N 22.510095 14.171513 1.529453 -0.236223 N -6.289489 17.911254 3.552581 -0.390950 N -5.358559 21.693675 5.043195 -0.265323 N 6.168366 6.074290 10.197525 -0.236118 N 6.105487 2.481245 7.920308 -0.390926 N 5.229193 -1.339809 6.496609 -0.265322 N -3.693819 12.438614 21.867416 -0.236245 N -0.119785 13.548827 19.844288 -0.390933 N 3.135994 15.687282 18.353674 -0.265251 N 13.222519 0.756930 21.705743 -0.236245 N 9.855949 3.357511 21.655674 -0.390937 N 6.545548 5.640393 22.762346 -0.265251 N 3.406796 7.747002 10.359198 -0.236118 N 3.262155 7.629171 6.108922 -0.390944 N 4.193031 7.028832 2.087937 -0.265313 N -12.934897 19.302409 13.037671 -0.236218 N -3.446157 -7.889386 17.287947 -0.390930 N -4.322397 -7.211781 21.308932 -0.265334 N 15.409330 -0.789668 1.691126 -0.236246 N 9.431801 23.919376 1.741195 -0.390962 N 12.687566 21.559228 0.634523 -0.265360 N 6.145078 8.410396 11.508218 -0.236116 N 6.289719 12.032348 13.735366 -0.390946 N 5.358843 15.214479 16.265737 -0.265314 N -3.670645 -4.911033 11.888651 -0.236241 N -0.304075 -3.567402 9.661503 -0.390916 N 3.006326 -3.384391 7.131132 -0.265253 N -5.857456 11.648942 23.235197 -0.236247 N 0.120073 23.959901 1.811386 -0.390962 N -3.135692 23.738257 4.408672 -0.265357 N 22.486771 11.868366 0.161672 -0.236224 N 12.998031 -5.408175 21.585483 -0.390945 N 13.874271 -8.551673 18.988197 -0.265336 N 12.935206 20.942132 10.197525 -0.236248 N 22.549618 -2.481096 7.920308 -0.390962 N 23.425893 1.339931 6.496609 -0.265358 N 3.694109 -12.438201 21.867416 -0.236217 N -9.431514 13.467778 19.844288 -0.390927 N -12.687313 11.329294 18.353674 -0.265341 N 5.881071 5.667995 13.199344 -0.236114 N 9.247671 6.924946 15.476561 -0.390950 N 12.558105 9.024796 16.900260 -0.265310 N -3.406638 12.844746 1.529453 -0.236246 N -3.262027 9.105043 3.552581 -0.390935 N -4.192937 5.322650 5.043195 -0.265248 N 13.245693 0.789700 1.691126 -0.236244 N 9.671659 3.096887 1.741195 -0.390913 N 6.415880 5.457014 0.634523 -0.265256 N 3.383508 7.714067 13.037671 -0.236119 N 3.446387 7.889713 17.287947 -0.390947 N 4.322681 7.212184 21.308932 -0.265316 N -12.958221 19.269424 10.359198 -0.236213 N 15.841363 19.387175 6.108922 -0.390946 N 14.910433 19.987437 2.087937 -0.265335 N 15.432769 -0.756520 21.705743 -0.236251 N -9.855661 -3.357102 21.655674 -0.390964 N -6.545245 -5.639963 22.762346 -0.265351 N 19.024055 0.000000 0.000000 0.739779 N -6.341283 17.936075 0.000000 0.739785 N -6.341283 -8.967891 15.533181 0.739778 N 3.210385 4.540152 7.863688 0.739769 N -3.210280 9.080155 0.000000 0.739779 N 9.630946 0.000000 0.000000 0.739775 N -3.210280 -4.540003 7.863688 0.739778 N 6.341489 8.968184 15.533181 0.739773 N 21.346084 -2.584060 4.475821 0.686793 N 9.551815 5.755987 18.921048 0.686718 N -2.242647 -10.923834 18.921048 0.686898 N 0.000059 7.752349 4.475821 0.686710 N 21.346084 5.168205 0.000000 0.686777 N 0.000059 0.000085 8.951642 0.686891 N -2.242647 21.848025 0.000000 0.686770 N 9.551815 13.508251 14.445227 0.686723 N 2.242899 10.924191 18.921048 0.686728 N -9.551563 -5.755629 18.921048 0.686788 N 7.308975 2.584145 4.475821 0.686883 N -9.551563 19.263965 4.475821 0.686758 O -0.542064 2.866397 11.675272 -0.463141 O 12.434873 13.952508 11.721597 -0.463140 O -10.740879 5.112347 21.299340 -0.463167 O 17.951818 5.085420 2.097529 -0.463126 O 18.561262 -4.830089 15.076942 -0.463165 O -6.668491 16.683114 5.452874 -0.463137 O 8.362358 2.381559 8.319927 -0.463143 O -1.151381 12.782088 17.943995 -0.463137 O 9.009655 1.964134 20.041524 -0.463136 O 2.883154 9.888945 6.222397 -0.463169 O -1.189288 -7.493465 17.174472 -0.463112 O 8.400227 22.657058 3.355345 -0.463166 O 6.668720 13.063944 11.721597 -0.463155 O 0.542219 -2.866177 11.675272 -0.463110 O 1.151647 21.930850 2.097529 -0.463177 O 10.741162 -5.111945 21.299340 -0.463131 O 20.292753 -2.381402 8.319927 -0.463171 O -8.399944 14.234481 17.943995 -0.463115 O 10.093938 4.830374 15.076942 -0.463158 O -2.882999 10.333219 5.452874 -0.463141 O 10.703255 4.359235 3.355345 -0.463120 O 1.189516 7.493789 17.174472 -0.463156 O 16.220365 17.127403 6.222397 -0.463136 O -9.009388 -1.963756 20.041524 -0.463169 O 19.006869 -0.087926 1.245883 -0.483258 O 9.455299 -12.384970 22.850084 -0.483220 O -0.096273 12.473338 22.697771 -0.483244 O 12.684968 4.382647 22.150986 -0.483244 O -5.276840 18.294180 0.546785 -0.483254 O 21.343653 17.574875 0.699098 -0.483232 O -14.828410 17.395762 15.569914 -0.483197 O 11.792081 17.623503 14.870816 -0.483257 O -6.418452 -7.866163 16.116699 -0.483260 O 2.240320 5.326189 7.826955 -0.483253 O 3.133208 3.483958 8.526053 -0.483209 O 4.274820 4.834623 7.280170 -0.483219 O 15.970326 -4.382229 22.150986 -0.483257 O 24.380284 8.722060 0.546785 -0.483223 O -2.240207 9.441369 0.699098 -0.483241 O 9.648147 0.087950 1.245883 -0.483226 O -9.454995 12.385401 22.850084 -0.483283 O 0.096575 -12.472909 22.697771 -0.483200 O -11.791779 21.690189 7.826955 -0.483235 O -3.133094 -3.483797 8.526053 -0.483205 O 14.828714 22.181744 7.280170 -0.483275 O 5.277054 9.620762 15.569914 -0.483229 O 7.311554 9.393008 14.870816 -0.483229 O 6.418666 7.866468 16.116699 -0.483240 O 12.764967 23.555492 4.398611 -0.520928 O 21.319341 -1.373738 3.975128 -0.520920 O 20.295404 -2.955527 5.119235 -0.471537 O 8.401797 6.378711 18.998258 -0.520877 O 10.701840 6.134218 19.421741 -0.520904 O 9.551806 4.641561 18.277634 -0.471499 O -2.215894 -10.752269 20.219574 -0.521250 O -12.764667 15.587186 18.200424 -0.521270 O -1.191967 -10.552367 18.277634 -0.471965 O 0.152878 7.834737 3.177295 -0.520919 O -0.152767 6.669005 5.196445 -0.520879 O 0.000068 8.866775 5.119235 -0.471525 O 22.316541 5.539685 0.797833 -0.521000 O 11.767768 -9.378471 22.599036 -0.521003 O 20.295404 5.911151 0.000000 -0.471617 O -1.149966 -0.244418 8.373739 -0.521289 O 1.150077 0.244576 8.373739 -0.521244 O 0.000068 0.000097 10.238470 -0.471997 O -11.767467 9.378898 22.599036 -0.520869 O -3.213093 21.476560 0.797833 -0.520887 O -1.191967 21.105079 0.000000 -0.471493 O 9.704641 12.342507 15.023130 -0.520934 O 9.398996 14.674007 15.023130 -0.520954 O 9.551806 13.508239 13.158399 -0.471566 O 3.213345 11.429388 18.200424 -0.520928 O 2.216162 10.752651 20.219574 -0.520958 O 1.192210 10.552712 18.277634 -0.471557 O 17.953418 -6.133852 19.421741 -0.520933 O -8.401544 -6.378352 18.998258 -0.520916 O -9.551563 -4.641216 18.277634 -0.471548 O 7.335712 1.373813 3.975128 -0.521266 O 6.338529 3.460821 4.398611 -0.521233 O 8.359664 2.955624 5.119235 -0.471978 O -9.398727 20.347323 5.196445 -0.520884 O 18.950601 19.181553 3.177295 -0.520909 O -9.551563 18.149552 5.119235 -0.471511 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 Zn 4.775937 6.754168 11.698434 0.501214 104.277691 0.21463355E+04 0.70696040E+05 18.897384 15.843699 1.063210 2.116910 0.994338 53.819498 149.570896 0.423996 0.438578 -1.117670 -0.000001 -0.000001 -0.000002 0.000002 0.014729 0.025514 0.036079 -0.010414 0.093732 -0.031247 -0.031244 0.062491 22.737719 22.616350 0.085893 0.148621 22.676988 0.210396 22.919818 0.000003 2 Zn -4.775781 -6.753947 11.698434 0.501267 104.227201 0.21450238E+04 0.70643372E+05 18.892925 15.839907 1.063165 2.116904 0.994340 53.818374 149.566986 0.423997 0.438636 -1.117612 0.000023 -0.000015 0.000000 0.000027 0.014712 -0.025315 -0.035798 -0.010397 0.093689 -0.031218 -0.030935 0.062153 22.732682 22.610884 0.085972 -0.148453 22.672099 -0.209878 22.915063 -0.000017 3 Zn -4.775781 13.508115 0.000000 0.501269 104.226969 0.21450182E+04 0.70643143E+05 18.892899 15.839888 1.063169 2.116906 0.994340 53.818355 149.566906 0.423997 0.438636 -1.117611 -0.000022 -0.000008 0.000013 0.000027 -0.029276 0.000084 0.000131 -0.072631 -0.093009 -0.031216 -0.030932 0.062148 22.732624 22.611165 -0.171529 0.000357 23.035939 0.000421 22.550770 0.000030 4 Zn 14.327500 0.000000 0.000000 0.501269 104.227249 0.21450284E+04 0.70643531E+05 18.892898 15.839901 1.063174 2.116908 0.994339 53.818267 149.566500 0.423998 0.438635 -1.117613 -0.000002 0.000024 -0.000014 0.000027 0.000056 0.000098 0.000124 0.093296 -0.093017 -0.031218 -0.030934 0.062151 22.732635 23.096664 -0.000050 0.000296 22.550103 0.000336 22.551139 0.000034 5 Zn -4.685997 3.313595 5.739252 0.675745 118.897182 0.18939036E+04 0.60128468E+05 19.576820 14.026015 1.139715 2.181150 0.994671 48.617746 130.288748 0.495270 0.389531 -1.157657 0.012972 -0.009159 -0.015872 0.022452 -0.194595 -0.337043 0.238470 0.137571 0.413103 -0.275323 -0.275175 0.550498 29.045835 29.045282 6.841995 11.850771 33.884621 -8.379950 24.207601 0.000070 6 Zn -14.417129 10.194741 17.657617 0.675744 118.897211 0.18939027E+04 0.60128429E+05 19.576825 14.026012 1.139718 2.181151 0.994671 48.617727 130.288681 0.495270 0.389531 -1.157657 -0.012976 0.009160 0.015866 0.022450 -0.194590 -0.337042 0.238466 0.137576 0.413174 -0.275324 -0.275174 0.550498 29.045861 29.045369 6.842243 11.850639 33.884001 -8.380321 24.208213 0.000007 7 Zn 14.417364 -10.194408 17.657617 0.675745 118.896753 0.18938969E+04 0.60128201E+05 19.576769 14.025987 1.139719 2.181152 0.994671 48.617718 130.288600 0.495270 0.389531 -1.157657 0.012959 -0.009179 0.015868 0.022449 -0.194586 0.337183 -0.238273 0.137621 0.413104 -0.275327 -0.275171 0.550498 29.045726 29.046362 6.842651 -11.850756 33.883439 8.379535 24.207376 -0.000046 8 Zn 4.686073 -3.313486 5.739252 0.675743 118.896950 0.18938966E+04 0.60128184E+05 19.576791 14.025979 1.139712 2.181149 0.994671 48.617732 130.288593 0.495271 0.389530 -1.157658 -0.012966 0.009174 -0.015872 0.022455 -0.194593 0.337176 -0.238278 0.137607 0.413136 -0.275329 -0.275171 0.550500 29.045803 29.045832 6.842170 -11.851416 33.883326 8.379423 24.208252 0.000093 9 Zn 14.417364 20.389149 0.000000 0.675745 118.897005 0.18939020E+04 0.60128409E+05 19.576802 14.026015 1.139718 2.181151 0.994671 48.617710 130.288667 0.495269 0.389531 -1.157657 0.012962 0.018326 -0.000014 0.022447 0.389295 0.000064 0.000098 -0.275291 -0.825513 -0.275328 -0.275171 0.550498 29.045801 29.045865 -13.684632 0.000088 19.370115 0.000507 38.721422 -0.000003 10 Zn 4.686073 6.627081 0.000000 0.675744 118.897601 0.18939135E+04 0.60128860E+05 19.576866 14.026057 1.139717 2.181151 0.994671 48.617755 130.288859 0.495269 0.389531 -1.157657 -0.012966 -0.018334 0.000016 0.022456 0.389301 0.000075 0.000098 -0.275260 -0.825511 -0.275328 -0.275170 0.550498 29.045916 29.046543 -13.684523 0.000411 19.369624 0.000134 38.721580 -0.000035 11 H 1.056491 3.799920 9.272179 0.289306 0.635093 0.41110882E+01 0.35169589E+02 1.349121 1.281580 -1.565093 2.200219 0.997159 3.146504 9.033817 0.477892 1.498187 -0.662194 0.017933 0.002628 -0.012041 0.021760 0.004242 0.006293 -0.000162 0.010364 0.028778 -0.011766 -0.001163 0.012930 1.404575 1.734365 0.232123 -0.052886 1.135921 -0.038581 1.343439 0.000006 12 H 0.206379 3.914720 7.178159 0.153389 1.101484 0.79870155E+01 0.78683854E+02 1.800779 1.684291 -1.032208 2.413342 0.997924 3.381518 9.604368 0.466793 1.331929 -0.699154 0.031741 0.009951 -0.016008 0.036916 -0.001346 -0.006708 -0.003505 0.017326 0.030879 -0.014624 0.000017 0.014606 1.858176 2.445040 0.308700 -0.131404 1.492299 -0.128120 1.637188 0.000004 13 H -2.284679 3.082649 10.257187 0.151712 1.134409 0.83949447E+01 0.82382552E+02 1.720132 1.637235 -1.002676 2.412519 0.998777 3.250246 8.735054 0.521259 1.197389 -0.729838 -0.010119 -0.011706 0.037743 0.040792 0.008268 -0.014560 -0.002863 0.019346 0.019708 -0.016389 -0.006402 0.022790 1.746290 1.600462 0.054837 0.049489 1.388694 -0.109100 2.249714 0.000059 14 H 2.193153 5.249354 10.603461 0.095362 1.269955 0.98644134E+01 0.10306728E+03 1.998139 1.881266 -1.453482 2.180583 0.992285 4.029997 12.023094 0.435709 1.345428 -0.693189 -0.016625 0.028185 -0.032905 0.046406 -0.005407 0.006317 -0.009788 0.007480 -0.016748 -0.013477 -0.001390 0.014868 2.062660 1.827874 -0.006209 0.396373 2.032058 -0.341214 2.328047 0.000002 15 H 3.751996 2.327579 13.848607 0.133683 1.077239 0.75856156E+01 0.71675461E+02 1.584110 1.495283 -0.850832 2.485500 0.999255 3.053844 7.731027 0.586461 1.105317 -0.753954 0.010031 -0.029733 0.023568 0.039245 0.004372 0.006480 -0.013745 -0.007194 -0.014639 -0.017868 0.002500 0.015368 1.611227 1.541438 -0.072666 0.301338 1.611285 -0.315072 1.680958 0.000083 16 H 1.591401 2.027690 12.936129 0.135457 1.207042 0.85697810E+01 0.84007894E+02 1.767610 1.634533 -0.848856 2.493174 0.999368 3.139908 8.264127 0.534450 1.169093 -0.738802 -0.025492 -0.035819 0.014320 0.046237 0.011101 0.000798 -0.013112 -0.013453 -0.002195 -0.016829 -0.002944 0.019774 1.854952 1.910357 0.595308 -0.060700 2.100337 -0.216882 1.554163 0.000082 17 H -1.616090 3.667507 5.701817 0.102526 1.448489 0.11045688E+02 0.11595913E+03 2.044297 1.895660 -0.917792 2.442787 0.998271 3.448456 9.549743 0.478227 1.219999 -0.727268 0.018054 0.005289 -0.049724 0.053164 0.004120 -0.005688 0.003496 0.026337 0.042253 -0.021379 0.004292 0.017087 2.113905 1.768779 0.033679 0.087123 1.691746 -0.286910 2.881190 0.000009 18 H -4.023093 2.970517 8.720013 0.085396 1.372430 0.10117536E+02 0.10315590E+03 1.905220 1.758676 -0.908685 2.432430 0.998388 3.397770 9.054856 0.524033 1.146379 -0.744073 -0.038807 -0.017095 0.022721 0.048110 0.004389 -0.007055 -0.009568 0.024688 0.033698 -0.021001 0.001738 0.019263 1.986697 2.686940 0.381211 -0.166108 1.623376 -0.074515 1.649776 0.000079 19 H 12.782195 15.770858 14.124690 0.289320 0.635069 0.41109125E+01 0.35167824E+02 1.349109 1.281572 -1.565030 2.200259 0.997161 3.146444 9.033708 0.477881 1.498231 -0.662187 -0.003493 0.017773 0.012040 0.021750 0.000041 0.002260 -0.005854 -0.013391 0.028770 -0.011766 -0.001143 0.012909 1.404565 1.056512 -0.007535 0.018749 1.813753 0.062697 1.343429 -0.000022 20 H 13.173824 15.007669 16.218710 0.153403 1.101471 0.79869632E+01 0.78684020E+02 1.800844 1.684349 -1.032336 2.413290 0.997922 3.381562 9.604858 0.466754 1.332029 -0.699134 -0.001189 0.033240 0.016014 0.036916 -0.006494 0.001088 0.007513 -0.011787 0.030866 -0.014633 0.000014 0.014619 1.858244 1.404165 -0.059314 0.076997 2.533316 0.166609 1.637250 -0.000108 21 H 13.219642 12.381662 13.139682 0.151716 1.136195 0.84106526E+01 0.82567020E+02 1.721392 1.638369 -1.002686 2.412503 0.998778 3.250114 8.733449 0.521320 1.196810 -0.729999 -0.007648 -0.013452 -0.037724 0.040774 0.000355 -0.002145 0.014696 -0.025413 0.019688 -0.016371 -0.006424 0.022795 1.747591 1.378617 -0.023937 0.119511 1.612564 -0.010330 2.251593 -0.000075 22 H 13.769834 17.325629 12.793408 0.095330 1.269941 0.98641710E+01 0.10306417E+03 1.998131 1.881250 -1.453062 2.180744 0.992289 4.030014 12.023134 0.435708 1.345438 -0.693187 0.032124 -0.006275 0.032913 0.046417 -0.006553 0.011368 -0.002662 0.000978 -0.016757 -0.013516 -0.001359 0.014875 2.062655 2.013269 0.059338 0.453843 1.846642 -0.259960 2.328054 -0.000030 23 H 10.495503 17.821346 9.548262 0.133686 1.077686 0.75883233E+01 0.71693913E+02 1.583246 1.494529 -0.851031 2.485388 0.999255 3.053282 7.724457 0.587321 1.103810 -0.754353 -0.031381 -0.000459 -0.023568 0.039249 0.005666 0.015129 -0.001508 0.000131 -0.014631 -0.017865 0.002472 0.015393 1.610320 1.648264 -0.034544 0.397132 1.502716 -0.178918 1.679982 -0.000105 24 H 10.932967 15.684371 10.460740 0.135420 1.208901 0.85853291E+01 0.84194834E+02 1.769328 1.635972 -0.848764 2.493184 0.999369 3.140206 8.265445 0.534259 1.169031 -0.738844 -0.025272 -0.035973 -0.014327 0.046239 0.012867 0.012648 0.003631 -0.003491 -0.002213 -0.016841 -0.002957 0.019798 1.856851 1.706729 0.523598 0.184550 2.308267 0.129748 1.555556 -0.000147 25 H -15.106748 13.207051 17.695052 0.102535 1.449027 0.11050650E+02 0.11602627E+03 2.044985 1.896228 -0.917972 2.442716 0.998270 3.448885 9.552092 0.478094 1.220182 -0.727228 -0.001019 0.018796 0.049721 0.053165 -0.005075 -0.005179 0.004215 -0.025657 0.042260 -0.021374 0.004276 0.017098 2.114658 1.679633 0.001981 0.299741 1.781941 0.013513 2.882401 -0.000174 26 H 13.693408 10.705320 14.676856 0.085410 1.374174 0.10132756E+02 0.10334729E+03 1.906892 1.760078 -0.908748 2.432418 0.998386 3.397704 9.055516 0.523802 1.146483 -0.744075 -0.003175 -0.042282 -0.022728 0.048108 -0.004350 0.006680 0.009858 -0.024732 0.033646 -0.021010 0.001735 0.019275 1.988532 1.503052 -0.037792 0.014912 2.811437 0.181643 1.651108 -0.000010 27 H -13.675910 5.123836 22.065587 0.289306 0.635104 0.41111484E+01 0.35169981E+02 1.349094 1.281556 -1.565006 2.200251 0.997161 3.146467 9.033485 0.477919 1.498107 -0.662208 -0.017046 -0.003255 0.013121 0.021756 -0.006867 0.000638 -0.008156 -0.002533 -0.021165 -0.011751 -0.001156 0.012908 1.404547 1.472161 0.120046 -0.224610 1.425464 -0.281445 1.316017 0.000012 28 H -15.156418 6.657000 21.305189 0.153385 1.101414 0.79865464E+01 0.78678773E+02 1.800753 1.684280 -1.032297 2.413293 0.997923 3.381667 9.605041 0.466774 1.331989 -0.699140 -0.028347 -0.012356 0.020167 0.036917 -0.006975 -0.007266 -0.004301 0.019241 -0.002897 -0.014612 0.000020 0.014591 1.858146 1.961852 0.278744 -0.345893 1.776191 -0.431498 1.836395 0.000034 29 H -11.419816 6.608356 19.751637 0.151701 1.133751 0.83886822E+01 0.82304256E+02 1.719250 1.636439 -1.002554 2.412565 0.998778 3.249970 8.732905 0.521483 1.197119 -0.729892 0.039708 -0.009212 -0.001516 0.040790 0.001100 -0.015212 -0.003776 0.022033 -0.023523 -0.016371 -0.006422 0.022792 1.745377 2.059366 -0.327790 0.016205 1.699288 -0.155993 1.477479 0.000082 30 H -13.651084 2.853123 22.156835 0.095326 1.269950 0.98642759E+01 0.10306560E+03 1.998139 1.881259 -1.453144 2.180709 0.992289 4.030081 12.023376 0.435707 1.345437 -0.693187 -0.034613 0.008034 -0.029848 0.046406 0.002424 0.007851 -0.007636 0.007547 0.027481 -0.013503 -0.001389 0.014891 2.062660 2.251664 -0.157796 0.481890 2.034508 -0.220312 1.901808 0.000022 31 H -0.592132 15.700498 1.719670 0.133681 1.077622 0.75879144E+01 0.71690948E+02 1.583361 1.494627 -0.850917 2.485446 0.999255 3.053389 7.725432 0.587205 1.104014 -0.754299 0.029919 0.001490 0.025363 0.039251 0.008459 0.011919 -0.006041 0.009937 -0.008639 -0.017862 0.002472 0.015390 1.610443 1.704786 -0.048305 0.382096 1.494108 -0.200249 1.632434 0.000018 32 H -0.475605 17.445732 0.128683 0.135424 1.206749 0.85672369E+01 0.83976310E+02 1.767249 1.634223 -0.848630 2.493235 0.999369 3.139888 8.263615 0.534536 1.168997 -0.738821 0.037073 0.027615 -0.000144 0.046228 0.009945 0.008234 -0.002583 0.014731 -0.036988 -0.016820 -0.002968 0.019788 1.854558 2.101739 0.562730 -0.001092 2.049766 -0.132531 1.412168 0.000043 33 H 13.017177 8.533265 19.959869 0.102525 1.450401 0.11062956E+02 0.11618227E+03 2.046080 1.897168 -0.917798 2.442784 0.998271 3.448611 9.550947 0.478042 1.220034 -0.727285 -0.049113 0.016665 0.011678 0.053161 -0.010043 -0.013391 -0.007401 0.008038 -0.019550 -0.021353 0.004276 0.017077 2.115819 2.679993 -0.472990 0.166137 1.954764 -0.175807 1.712700 0.000019 34 H -12.042587 8.390064 18.396958 0.085408 1.371550 0.10109453E+02 0.10305091E+03 1.904174 1.757780 -0.908738 2.432424 0.998387 3.397238 9.051874 0.524263 1.146126 -0.744128 0.039546 0.016563 -0.021823 0.048109 -0.003955 -0.007760 -0.010553 0.028037 -0.016872 -0.020994 0.001727 0.019267 1.985571 2.025581 0.376039 -0.438095 1.959225 -0.459251 1.971909 0.000090 35 H 18.940973 2.322058 1.331282 0.289323 0.635075 0.41109938E+01 0.35168897E+02 1.349150 1.281609 -1.565190 2.200178 0.997159 3.146534 9.034185 0.477858 1.498288 -0.662177 0.002604 -0.017156 -0.013122 0.021756 -0.004547 0.007912 0.002136 0.010607 -0.021150 -0.011767 -0.001144 0.012911 1.404611 1.355283 0.078709 0.190503 1.542481 0.305585 1.316070 0.000015 36 H 20.879963 1.437283 2.091680 0.153388 1.101452 0.79871225E+01 0.78687611E+02 1.800972 1.684485 -1.032461 2.413224 0.997921 3.381829 9.606389 0.466675 1.332218 -0.699095 -0.002209 -0.030842 -0.020169 0.036918 -0.011471 0.001654 0.008307 -0.006212 -0.002896 -0.014636 0.000037 0.014599 1.858367 1.621819 0.158462 0.291563 2.116697 0.469984 1.836587 0.000026 37 H 19.588601 4.944005 3.645232 0.151683 1.135215 0.84015984E+01 0.82456456E+02 1.720343 1.637422 -1.002414 2.412624 0.998780 3.249867 8.731820 0.521498 1.196715 -0.730009 -0.021941 0.034373 0.001516 0.040807 -0.006063 -0.001498 0.015610 -0.018538 -0.023490 -0.016371 -0.006427 0.022799 1.746503 1.946654 -0.368480 0.152632 1.814526 0.036760 1.478331 0.000137 38 H 16.791844 1.588566 1.240034 0.095340 1.270088 0.98657130E+01 0.10308453E+03 1.998303 1.881412 -1.453416 2.180601 0.992285 4.030182 12.023967 0.435683 1.345459 -0.693183 0.019119 -0.029953 0.029856 0.046412 -0.000486 0.009836 -0.004813 -0.008917 0.027502 -0.013515 -0.001371 0.014886 2.062833 2.158029 -0.190972 0.368381 2.128523 -0.380912 1.901946 0.000023 39 H 5.448381 -8.832752 21.677199 0.133694 1.075884 0.75733685E+01 0.71524746E+02 1.582008 1.493440 -0.850938 2.485441 0.999255 3.053070 7.725028 0.587247 1.104379 -0.754178 -0.008569 0.028704 -0.025361 0.039249 0.003451 0.009664 -0.009197 -0.018337 -0.008635 -0.017841 0.002483 0.015358 1.609032 1.546549 -0.103649 0.315712 1.649540 -0.293096 1.631007 0.000120 40 H 7.054984 -8.141121 23.268186 0.135448 1.207720 0.85752743E+01 0.84073162E+02 1.768212 1.635025 -0.848865 2.493166 0.999368 3.139729 8.263559 0.534398 1.169047 -0.738827 0.013682 0.044164 0.000139 0.046235 0.003107 0.005179 -0.006892 -0.023950 -0.036983 -0.016814 -0.002966 0.019779 1.855627 1.702761 0.421736 0.124682 2.451308 0.045220 1.412812 0.000173 41 H 22.809409 1.608849 3.437000 0.102509 1.450850 0.11067162E+02 0.11623967E+03 2.046694 1.897678 -0.917636 2.442847 0.998273 3.449037 9.553259 0.477912 1.220225 -0.727242 0.032083 -0.040758 -0.011687 0.053171 -0.010332 0.002541 0.015115 0.006366 -0.019552 -0.021383 0.004309 0.017074 2.116493 2.333431 -0.596123 0.221267 2.302885 -0.098105 1.713164 0.000038 42 H 21.476020 4.950771 4.999911 0.085412 1.372452 0.10117169E+02 0.10314488E+03 1.904805 1.758312 -0.908769 2.432407 0.998386 3.397018 9.050715 0.524268 1.145946 -0.744189 0.002432 0.042810 0.021827 0.048115 -0.011883 0.007377 0.010860 -0.016846 -0.016834 -0.021017 0.001743 0.019274 1.986262 1.730820 0.271791 0.287134 2.255385 0.566423 1.972580 0.000134 43 H 20.159822 -7.377986 15.470010 0.289308 0.635101 0.41111210E+01 0.35169675E+02 1.349088 1.281549 -1.565003 2.200253 0.997161 3.146452 9.033421 0.477921 1.498103 -0.662209 0.017929 -0.011741 0.003742 0.021755 0.003323 -0.006806 -0.008376 -0.004460 -0.015692 -0.011751 -0.001157 0.012908 1.404540 1.734321 -0.161854 -0.174578 1.324939 -0.070567 1.154361 -0.000019 44 H 19.309723 -9.248851 16.417583 0.153389 1.101367 0.79860889E+01 0.78672975E+02 1.800689 1.684222 -1.032258 2.413319 0.997924 3.381557 9.604584 0.466787 1.331974 -0.699144 0.031741 -0.018846 -0.000617 0.036919 -0.005133 0.004534 -0.008658 -0.003775 -0.032456 -0.014611 0.000019 0.014592 1.858079 2.444902 -0.268099 -0.201644 1.711821 0.001315 1.417513 -0.000093 45 H 16.818655 -6.166307 15.598693 0.151698 1.133776 0.83889244E+01 0.82307345E+02 1.719286 1.636472 -1.002561 2.412561 0.998778 3.250008 8.733086 0.521473 1.197132 -0.729889 -0.010130 0.038535 -0.008734 0.040790 -0.016746 0.000134 -0.007010 0.002224 -0.031654 -0.016370 -0.006421 0.022791 1.745415 1.599703 0.015405 -0.072170 2.127766 -0.318026 1.508774 -0.000059 46 H 21.296459 -6.949797 13.549127 0.095330 1.269948 0.98642591E+01 0.10306540E+03 1.998138 1.881259 -1.453152 2.180707 0.992289 4.030072 12.023355 0.435706 1.345439 -0.693186 -0.016620 -0.042590 -0.007965 0.046406 0.008180 0.001542 0.006936 0.002468 -0.031766 -0.013503 -0.001388 0.014891 2.062659 1.827866 0.346393 -0.192795 2.549570 0.042448 1.810540 -0.000035 47 H -5.799686 -2.678523 14.456925 0.133684 1.077606 0.75877713E+01 0.71689263E+02 1.583347 1.494615 -0.850901 2.485457 0.999256 3.053355 7.725330 0.587206 1.104016 -0.754298 0.010034 0.035282 0.013972 0.039252 0.003413 -0.007011 0.011611 -0.010941 -0.025796 -0.017862 0.002472 0.015390 1.610428 1.540703 0.297049 -0.087665 1.935324 0.127267 1.355258 -0.000025 48 H -7.960271 -3.318801 15.172870 0.135424 1.206718 0.85669507E+01 0.83972705E+02 1.767211 1.634190 -0.848622 2.493242 0.999369 3.139843 8.263426 0.534545 1.168988 -0.738823 -0.025493 0.030309 0.023845 0.046229 -0.004872 -0.010004 0.009964 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2.044536 1.895863 -0.917920 2.442729 0.998270 3.448672 9.550763 0.478184 1.220050 -0.727256 -0.049112 0.001785 -0.020278 0.053164 -0.006575 0.015410 0.006215 0.005939 -0.025808 -0.021377 0.004293 0.017084 2.114162 2.677664 0.379891 0.326141 1.924011 0.192463 1.740811 0.000063 66 H 7.060631 -1.770848 6.932492 0.085392 1.372308 0.10116378E+02 0.10314016E+03 1.905015 1.758501 -0.908695 2.432422 0.998388 3.397686 9.054174 0.524097 1.146282 -0.744096 0.039546 -0.027180 -0.003444 0.048109 -0.004734 0.007317 0.002876 0.014711 -0.056844 -0.021001 0.001737 0.019264 1.986474 2.026504 -0.567782 -0.106692 2.367626 0.224303 1.565294 0.000103 67 H -0.162189 13.500206 20.720267 0.289319 0.635068 0.41109098E+01 0.35167805E+02 1.349110 1.281572 -1.565025 2.200261 0.997161 3.146447 9.033725 0.477880 1.498234 -0.662187 0.002616 -0.002780 0.021412 0.021750 0.009121 -0.000009 0.001234 0.016409 -0.003739 -0.011766 -0.001142 0.012909 1.404565 1.355228 0.125616 -0.163399 1.107996 -0.054749 1.750472 0.000001 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-2.852705 22.156835 0.095340 1.270093 0.98657645E+01 0.10308526E+03 1.998312 1.881419 -1.453427 2.180596 0.992285 4.030203 12.024063 0.435681 1.345463 -0.693182 0.034613 -0.008042 -0.029856 0.046412 0.002425 -0.007817 0.007670 0.007546 0.027502 -0.013515 -0.001371 0.014886 2.062843 2.251846 -0.157808 -0.481924 2.034728 0.220346 1.901954 0.000014 135 H 19.695592 11.315764 1.719670 0.133692 1.075937 0.75738564E+01 0.71530711E+02 1.582079 1.493504 -0.850957 2.485428 0.999255 3.053150 7.725376 0.587224 1.104402 -0.754172 -0.029917 -0.001490 0.025361 0.039248 0.008448 -0.011892 0.006047 0.009923 -0.008634 -0.017842 0.002484 0.015358 1.609107 1.703323 -0.048252 -0.381596 1.492915 0.199975 1.631082 0.000120 136 H 19.579044 9.570501 0.128683 0.135447 1.207754 0.85755901E+01 0.84077192E+02 1.768260 1.635066 -0.848877 2.493159 0.999368 3.139778 8.263785 0.534385 1.169062 -0.738823 -0.037077 -0.027621 -0.000139 0.046235 0.009944 -0.008225 0.002586 0.014723 -0.036982 -0.016815 -0.002965 0.019780 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-0.046710 -0.412952 1.578065 -0.048654 1.693859 -0.000032 203 C -0.835317 3.502873 8.832084 0.329075 29.873191 0.32610424E+03 0.71719925E+04 8.857109 6.306200 -0.069504 2.028343 0.999356 23.903539 67.600431 0.608993 0.457310 -1.034193 0.058037 -0.022519 0.045365 0.077028 0.005282 0.025366 -0.007824 0.020935 0.001386 -0.026189 -0.005014 0.031203 11.803663 16.230310 1.710211 6.447509 5.255136 -0.224370 13.925542 0.000017 204 C -0.655944 3.701835 7.515074 -0.187747 34.172456 0.43448922E+03 0.10236116E+05 9.291984 7.027808 0.062310 2.016543 0.997931 29.088186 84.323776 0.609899 0.426277 -1.055635 0.003402 0.006459 -0.028549 0.029467 -0.002641 -0.002783 -0.006793 -0.024269 -0.081095 -0.028218 0.001501 0.026717 11.415258 14.486336 1.367176 5.003924 5.641699 -1.111998 14.117738 0.000023 205 C 4.126803 4.081463 12.826632 0.156864 35.449364 0.38550517E+03 0.87822259E+04 9.597665 6.655610 -0.045729 2.003637 0.999518 25.933102 73.044617 0.623957 0.430900 -1.056665 -0.031229 0.021396 -0.037062 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0.000047 211 C 2.148837 2.734972 12.634309 -0.023112 30.244153 0.37563253E+03 0.85165018E+04 8.520144 6.510274 0.108384 2.033326 0.999672 27.376008 77.354249 0.638471 0.423123 -1.059679 0.017344 0.005810 -0.007796 0.019883 -0.007513 -0.020182 0.020189 -0.043606 0.024928 -0.035360 -0.003785 0.039146 10.302829 12.890967 3.404928 4.326475 8.719321 -0.961527 9.298198 0.000121 212 C -1.749998 3.593627 6.639330 0.095956 27.187387 0.33775793E+03 0.74673192E+04 7.933701 6.150468 0.336390 2.121020 0.999824 26.102913 73.163619 0.659637 0.419993 -1.060181 -0.022681 -0.000839 0.039291 0.045375 0.006361 -0.036375 -0.010936 -0.028559 0.001364 -0.044232 0.007287 0.036945 9.478924 12.488359 1.177373 3.298839 5.061557 -1.020159 10.886857 0.000031 213 C -3.151600 3.174081 8.404389 0.090161 26.408038 0.31806633E+03 0.69326732E+04 7.732723 5.946370 0.214609 2.073329 0.999771 26.149895 72.965528 0.674071 0.416886 -1.061305 0.037595 -0.019309 -0.035708 0.055329 0.001462 -0.037531 -0.018121 -0.026519 -0.044810 -0.050472 0.012136 0.038336 9.195339 12.016891 1.520739 3.283055 4.979525 -0.683491 10.589601 0.000072 214 C 13.132737 13.888236 14.564785 0.328988 29.879950 0.32616400E+03 0.71738631E+04 8.859618 6.307561 -0.069335 2.028378 0.999357 23.905897 67.616733 0.608795 0.457423 -1.034096 -0.040528 0.047210 -0.045347 0.076991 -0.002472 0.015919 -0.021196 -0.022926 0.001281 -0.026223 -0.004906 0.031129 11.807722 5.401094 -2.119861 2.361672 16.091754 -6.006528 13.930319 -0.000086 215 C 13.260548 14.123695 15.881795 -0.187745 34.172791 0.43448379E+03 0.10235995E+05 9.292163 7.027804 0.062674 2.016661 0.997933 29.087875 84.323919 0.609892 0.426282 -1.055628 0.005029 0.005357 0.028506 0.029437 0.005566 0.005633 0.005113 0.022189 -0.081020 -0.028285 0.001536 0.026749 11.415674 5.765188 -1.716234 2.716647 14.362931 -4.347272 14.118902 -0.000210 216 C 12.024162 18.759359 10.570237 0.156824 35.453921 0.38553783E+03 0.87833065E+04 9.599200 6.656293 -0.045797 2.003618 0.999518 25.934361 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0.037115 14.264519 8.030512 1.828893 2.226761 22.125086 -7.731029 12.637957 -0.000095 222 C 11.413994 16.445691 10.762560 -0.022977 30.237993 0.37551061E+03 0.85132017E+04 8.519201 6.509269 0.107845 2.033197 0.999672 27.374756 77.352878 0.638501 0.423130 -1.059656 -0.000223 0.018290 0.007862 0.019909 0.007852 -0.025547 0.012386 0.043370 0.024922 -0.035360 -0.003580 0.038940 10.301868 7.042262 1.338223 2.348414 14.566782 -3.757107 9.296559 -0.000216 223 C 13.523220 13.056157 16.757539 0.095976 27.186364 0.33772920E+03 0.74665240E+04 7.933435 6.150072 0.336354 2.121017 0.999824 26.102481 73.161592 0.659680 0.419975 -1.060193 0.006784 -0.021639 -0.039309 0.045381 0.013957 -0.001721 0.038055 0.014237 0.001302 -0.044332 0.007242 0.037090 9.478762 5.146419 -1.418139 2.061482 12.402417 -2.769881 10.887451 -0.000162 224 C 13.594840 11.594832 14.992480 0.090080 26.408743 0.31804742E+03 0.69321806E+04 7.732715 5.945969 0.214551 2.073290 0.999771 26.150943 72.968816 0.674130 0.416855 -1.061322 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0.000113 295 C 12.052634 1.406671 21.789972 0.055356 30.752333 0.36306019E+03 0.82177904E+04 8.722021 6.463322 0.065150 2.026576 0.999519 27.267978 78.726761 0.627141 0.431484 -1.047310 0.055865 -0.024535 -0.010478 0.061909 0.035232 -0.027625 0.001991 -0.046034 -0.052005 -0.052315 -0.000507 0.052821 11.346895 14.459622 -7.018735 1.566645 10.212074 -0.171022 9.368989 0.000047 296 C 12.952000 0.596431 19.335640 -0.162843 33.657999 0.42039370E+03 0.97428482E+04 8.923416 6.738439 0.301048 2.069526 0.999779 28.816893 80.674290 0.652503 0.405036 -1.077976 -0.021316 0.020377 -0.006264 0.030146 0.004736 -0.006500 0.006700 -0.016768 0.064918 -0.021952 -0.002048 0.024001 10.937399 14.162666 -6.030389 1.620187 8.605939 -0.431883 10.043594 0.000149 297 C 9.916687 2.346826 20.779695 0.495620 27.284285 0.28737128E+03 0.61362566E+04 8.413152 6.016848 -0.089958 2.031376 0.999021 22.821244 64.028192 0.607183 0.472418 -1.023688 -0.038321 0.049586 -0.006968 0.063054 0.001236 -0.038995 -0.048767 -0.033581 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34.581180 0.45657473E+03 0.10859613E+05 9.291907 7.168715 0.089357 2.008956 0.998865 29.691238 85.682935 0.610101 0.422087 -1.061264 0.003002 0.041406 0.004240 0.041731 0.004077 0.000976 0.003106 -0.025814 0.008911 -0.015034 0.001958 0.013076 11.258118 16.096563 1.823212 -4.707900 5.587070 0.172735 12.090720 0.000161 350 C -2.500760 -4.659112 11.283842 0.055349 30.752452 0.36306144E+03 0.82178262E+04 8.722043 6.463332 0.065140 2.026573 0.999519 27.268021 78.726936 0.627141 0.431483 -1.047311 -0.055867 -0.003191 0.026483 0.061908 -0.041540 0.016698 -0.020237 -0.007544 0.063448 -0.052312 -0.000512 0.052824 11.346911 14.459574 4.866141 -5.295085 9.727984 -0.450594 9.853175 0.000009 351 C -3.400126 -2.938701 13.212680 -0.162838 33.657827 0.42038912E+03 0.97427267E+04 8.923428 6.738414 0.301120 2.069553 0.999779 28.816705 80.674007 0.652502 0.405038 -1.077974 0.021316 0.015622 -0.014522 0.030155 -0.007993 0.000852 0.013766 -0.029035 0.028149 -0.021953 -0.002041 0.023994 10.937454 14.162765 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2.660013 16.091306 -5.662617 10.754164 0.000005 417 C -1.637275 13.535159 2.981697 -0.162843 33.658496 0.42039765E+03 0.97429820E+04 8.923559 6.738493 0.301050 2.069526 0.999779 28.817059 80.675455 0.652496 0.405039 -1.077972 0.007618 -0.025225 0.014651 0.030149 0.009549 0.008864 0.015855 0.014503 -0.026220 -0.021951 -0.002048 0.023999 10.937640 7.737324 0.532439 2.786082 14.050030 -5.430007 11.025566 -0.000039 418 C -3.002977 10.228790 4.232728 0.495618 27.284135 0.28736872E+03 0.61362029E+04 8.413162 6.016846 -0.089968 2.031373 0.999020 22.821352 64.028998 0.607178 0.472421 -1.023683 0.016297 -0.057376 0.020459 0.063057 -0.007683 -0.001518 -0.007456 0.090187 -0.175364 -0.059781 -0.015196 0.074977 11.169743 4.864752 1.151087 0.687346 18.093934 -3.168885 10.550542 -0.000012 419 C -2.782143 11.477607 3.369149 -0.037635 39.299336 0.44525999E+03 0.10459703E+05 10.146125 7.052572 -0.031867 2.001034 0.999025 27.198544 76.451244 0.622426 0.418902 -1.069838 0.032206 0.023074 -0.006179 0.040098 -0.021533 -0.016390 0.017374 0.009329 0.017508 -0.025507 -0.011609 0.037115 14.264533 8.030579 1.014100 2.697270 21.704839 -7.973551 13.058183 -0.000001 420 C -1.862120 12.410346 3.773213 -0.022980 30.238610 0.37551435E+03 0.85133496E+04 8.519422 6.509341 0.107834 2.033193 0.999672 27.375102 77.355387 0.638489 0.423135 -1.059647 0.000221 0.002336 -0.019772 0.019910 -0.026052 -0.005974 0.020976 0.028486 -0.019736 -0.035357 -0.003584 0.038941 10.302213 7.042451 1.364676 2.333291 13.868172 -4.160923 9.996015 -0.000051 421 C -3.971346 5.523773 3.711211 0.095957 27.186998 0.33773799E+03 0.74667701E+04 7.933556 6.150143 0.336401 2.121023 0.999824 26.102896 73.163105 0.659677 0.419973 -1.060193 -0.006762 0.023217 0.038401 0.045381 -0.008467 0.011226 0.022394 0.041345 0.082687 -0.044324 0.007233 0.037091 9.478940 5.146499 2.494441 -0.197449 13.665286 -2.041083 9.625034 0.000036 422 C -4.042966 6.321718 5.859278 0.090092 26.408223 0.31804168E+03 0.69320083E+04 7.732580 5.945904 0.214537 2.073291 0.999771 26.150523 72.966843 0.674137 0.416853 -1.061325 0.030738 -0.016402 -0.042965 0.055316 -0.000704 0.010521 0.015112 0.064523 0.092385 -0.050573 0.012117 0.038455 9.195457 4.805245 2.020101 -0.021747 13.472943 -2.127673 9.308182 0.000045 423 C 8.584107 3.921014 1.382521 0.329002 29.879527 0.32615999E+03 0.71737651E+04 8.859610 6.307572 -0.069389 2.028369 0.999356 23.905714 67.616544 0.608786 0.457430 -1.034090 0.045752 -0.045373 0.042169 0.077007 -0.025213 0.010966 -0.004683 0.015698 -0.003060 -0.026225 -0.004900 0.031126 11.807701 16.134976 -6.477319 4.227980 11.668805 -0.354342 7.619323 -0.000011 424 C 7.662364 3.404861 0.551698 -0.187735 34.173022 0.43448699E+03 0.10236110E+05 9.292274 7.027872 0.062641 2.016652 0.997932 29.087977 84.324962 0.609882 0.426287 -1.055623 -0.019088 -0.010332 -0.019876 0.029431 -0.003695 -0.017909 -0.007199 -0.021435 0.055683 -0.028295 0.001538 0.026757 11.415824 14.573535 -4.986670 4.424514 10.949595 0.166166 8.724341 -0.000064 425 C 13.772378 0.492263 2.878751 0.156821 35.453531 0.38553353E+03 0.87831829E+04 9.599148 6.656264 -0.045795 2.003621 0.999518 25.934164 73.052962 0.623859 0.430953 -1.056614 -0.030561 0.022314 -0.037072 0.052973 0.011715 -0.003154 -0.013634 -0.001256 -0.040238 -0.020423 -0.002261 0.022684 13.409419 17.914512 -9.273065 -0.558027 12.032718 1.131989 10.281026 0.000046 426 C 8.430334 5.236168 1.871048 -0.205301 34.581933 0.45658244E+03 0.10859865E+05 9.292085 7.168787 0.089359 2.008951 0.998865 29.691639 85.684944 0.610095 0.422088 -1.061261 -0.017052 -0.002850 0.037965 0.041716 0.004341 -0.003325 0.003092 0.014560 0.036023 -0.015039 0.001954 0.013085 11.258394 14.093560 -5.697259 2.994922 12.318947 0.236870 7.362675 0.000051 427 C 12.243152 1.676102 1.606897 0.055354 30.752245 0.36305835E+03 0.82177372E+04 8.722012 6.463307 0.065128 2.026572 0.999518 27.267860 78.726325 0.627142 0.431484 -1.047311 0.041745 -0.044498 0.010478 0.061907 0.041867 0.011078 -0.025385 -0.008485 -0.052028 -0.052310 -0.000514 0.052824 11.346902 15.095534 -6.793927 -0.683523 9.576168 1.420089 9.369004 0.000031 428 C 13.306840 1.098248 4.061229 -0.162841 33.657408 0.42038508E+03 0.97425844E+04 8.923289 6.738348 0.301123 2.069553 0.999779 28.816547 80.672676 0.652512 0.405033 -1.077979 -0.026332 0.013301 0.006271 0.030159 0.008958 0.008475 -0.003892 0.007098 0.064916 -0.021955 -0.002041 0.023996 10.937269 13.013538 -6.436578 -0.947277 9.754859 1.383582 10.043410 0.000132 429 C 10.644790 3.376513 2.617174 0.495624 27.284107 0.28736961E+03 0.61362301E+04 8.413201 6.016885 -0.090024 2.031360 0.999020 22.821281 64.028963 0.607171 0.472426 -1.023680 -0.059543 0.019582 0.006991 0.063069 0.011504 -0.032994 -0.053017 0.024576 0.079767 -0.059783 -0.015191 0.074975 11.169814 15.900708 -5.312238 2.767449 10.031048 1.308129 7.577685 0.000028 430 C 11.748577 2.316397 2.726203 -0.037603 39.298705 0.44525216E+03 0.10459485E+05 10.146091 7.052560 -0.031939 2.001018 0.999025 27.198202 76.450441 0.622419 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0.31805040E+03 0.69322670E+04 7.732752 5.946006 0.214503 2.073274 0.999771 26.151091 72.969511 0.674126 0.416856 -1.061320 -0.025719 -0.048976 -0.001107 0.055329 0.019709 -0.012658 0.016809 -0.052516 0.082794 -0.050574 0.012111 0.038463 9.195668 11.240328 -3.878619 2.720458 9.372892 0.618169 6.973784 0.000019 434 C 3.713268 7.645904 18.651750 0.329056 29.873652 0.32610821E+03 0.71720864E+04 8.857110 6.306176 -0.069460 2.028349 0.999356 23.903739 67.600552 0.609005 0.457300 -1.034200 -0.028298 0.032991 -0.063575 0.077013 -0.010828 0.009002 -0.007483 0.012884 0.080985 -0.026185 -0.005021 0.031206 11.803708 9.455519 0.449011 2.953608 5.210143 -2.154076 20.745461 -0.000026 435 C 4.942190 7.944843 19.106351 -0.187765 34.172929 0.43449491E+03 0.10236274E+05 9.292023 7.027822 0.062333 2.016543 0.997932 29.088469 84.324414 0.609903 0.426273 -1.055639 0.027499 0.004433 0.009625 0.029471 -0.018429 -0.015021 -0.003094 -0.021694 -0.027527 -0.028210 0.001504 0.026706 11.415339 10.837093 0.298863 2.897364 5.342435 -1.992633 18.066488 -0.000072 436 C 2.378480 8.349754 12.435904 0.156871 35.449335 0.38550408E+03 0.87822022E+04 9.597688 6.655620 -0.045756 2.003629 0.999518 25.933079 73.044751 0.623954 0.430903 -1.056662 0.029930 -0.021864 0.037853 0.052979 0.010462 0.006255 -0.000330 -0.035031 -0.013490 -0.020499 -0.002220 0.022719 13.406311 9.170801 -2.170663 -1.088762 6.358942 0.380477 24.689189 -0.000044 437 C 2.745688 7.123689 19.536620 -0.205321 34.580601 0.45659960E+03 0.10860286E+05 9.291699 7.168838 0.089537 2.009000 0.998865 29.691522 85.682377 0.610108 0.422079 -1.061275 -0.023972 0.031821 0.012263 0.041685 -0.007449 0.001209 0.009500 0.006362 -0.022560 -0.015067 0.002107 0.012961 11.257591 9.233364 0.723743 1.271555 5.667535 -2.200059 18.871875 -0.000031 438 C 3.368615 7.547120 14.368017 0.055065 30.759565 0.36317338E+03 0.82208832E+04 8.722807 6.464003 0.065351 2.026571 0.999521 27.272271 78.738258 0.627164 0.431440 -1.047351 -0.001435 0.015944 -0.059761 0.061868 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2.000991 0.999025 27.193759 76.420852 0.622738 0.418754 -1.069981 -0.016553 0.028289 -0.023069 0.040081 0.024387 -0.000742 0.010881 -0.019194 -0.057603 -0.025504 -0.011629 0.037134 14.256439 10.065179 -2.120957 -0.385513 6.272497 0.362432 26.431641 -0.000047 442 C 1.241464 8.594946 14.535773 -0.023137 30.244694 0.37563985E+03 0.85167001E+04 8.520185 6.510289 0.108443 2.033333 0.999672 27.376436 77.355335 0.638479 0.423117 -1.059684 0.014880 0.005560 -0.011945 0.019874 0.012056 0.001574 0.021442 -0.028617 -0.083836 -0.035358 -0.003776 0.039134 10.302897 9.023989 -2.002214 -0.373920 5.379344 -0.149431 16.505359 -0.000098 443 C 5.241547 7.772087 20.468751 0.095954 27.187293 0.33775578E+03 0.74672461E+04 7.933643 6.150422 0.336401 2.121022 0.999824 26.102803 73.162744 0.659645 0.419989 -1.060185 -0.040029 -0.021350 -0.000885 0.045376 0.003506 -0.019027 0.007032 0.025810 -0.114726 -0.044233 0.007292 0.036940 9.478873 9.129882 0.332164 1.439784 4.883654 -1.886902 14.423083 -0.000059 444 C 3.135404 6.951473 20.851758 0.090165 26.407597 0.31805912E+03 0.69324705E+04 7.732605 5.946270 0.214654 2.073346 0.999771 26.149605 72.964263 0.674083 0.416882 -1.061309 0.032591 0.044097 -0.007272 0.055313 -0.004459 -0.026811 -0.003198 0.016625 -0.123150 -0.050469 0.012136 0.038332 9.195210 8.718414 0.392033 1.284752 4.593607 -1.412821 14.273609 -0.000023 445 C 15.522520 19.557499 4.745119 0.329068 29.880529 0.32616372E+03 0.71740135E+04 8.860490 6.308089 -0.069491 2.028332 0.999358 23.906226 67.623270 0.608679 0.457500 -1.034029 0.040529 -0.015645 0.063546 0.076977 -0.012461 0.010146 -0.005847 0.003614 0.081113 -0.026212 -0.005022 0.031234 11.809038 5.401647 -0.985493 3.017168 9.269708 -2.068099 20.755759 -0.000029 446 C 15.394721 20.815776 4.290518 -0.187805 34.179482 0.43457685E+03 0.10238903E+05 9.293977 7.028980 0.062214 2.016497 0.997931 29.090794 84.339852 0.609775 0.426333 -1.055579 -0.005000 0.027414 -0.009610 0.029477 -0.007527 -0.001930 0.015408 0.040048 -0.027457 -0.028437 0.001765 0.026672 11.418235 5.766314 -1.495024 2.845582 10.416884 -2.069464 18.071507 -0.000021 447 C -12.023876 18.533778 10.960965 0.156875 35.451527 0.38550848E+03 0.87823996E+04 9.598515 6.655870 -0.045836 2.003606 0.999519 25.933302 73.047749 0.623907 0.430930 -1.056637 -0.030593 0.020928 -0.037830 0.052962 0.019174 0.002440 -0.005722 0.014062 -0.013441 -0.020501 -0.002223 0.022724 13.408593 8.035882 -2.571647 -0.721550 7.494448 0.900316 24.695448 -0.000014 448 C 15.352681 18.471168 3.860249 -0.205298 34.579811 0.45656867E+03 0.10859457E+05 9.291722 7.168719 0.089423 2.008973 0.998866 29.691368 85.683881 0.610093 0.422093 -1.061257 0.037991 -0.012016 -0.012262 0.041690 -0.007817 -0.008390 -0.004117 0.004371 -0.022553 -0.014834 0.001887 0.012947 11.257717 5.608750 -0.557641 2.498132 9.292472 -0.465175 18.871929 -0.000027 449 C 15.544325 19.199709 9.028852 0.055192 30.755941 0.36311467E+03 0.82192827E+04 8.722374 6.463576 0.065432 2.026622 0.999520 27.270408 78.733477 0.627166 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0.642850 2.244517 0.998437 27.445058 71.537015 0.709485 0.363691 -1.136027 -0.025252 -0.008927 -0.015458 0.030924 0.110935 0.055005 -0.014018 0.216432 0.199086 -0.192807 0.044817 0.147990 7.463292 8.964072 0.786264 0.539953 5.388412 1.131763 8.037391 0.003182 640 O -9.398727 20.347323 5.196445 -0.520884 34.888943 0.59055972E+03 0.14542466E+05 8.492101 7.608363 0.493278 2.170423 0.998280 28.980377 77.246497 0.676678 0.367578 -1.131625 -0.009792 -0.038795 0.024211 0.046766 0.023051 -0.007780 0.195732 -0.028066 -0.192532 -0.214127 0.018741 0.195386 9.118639 7.073691 0.450780 -0.342865 11.112580 4.737099 9.169647 0.014888 641 O 18.950601 19.181553 3.177295 -0.520909 34.889945 0.59058224E+03 0.14543162E+05 8.492257 7.608506 0.493267 2.170410 0.998280 28.980883 77.248279 0.676672 0.367578 -1.131625 0.009798 -0.040364 0.021502 0.046772 -0.018263 0.016074 0.050111 0.224170 0.564164 -0.214130 0.018742 0.195387 9.118803 7.073839 -0.522335 0.218952 5.553063 1.527354 14.729508 0.014904 642 O -9.551563 18.149552 5.119235 -0.471511 28.539856 0.51215017E+03 0.12155543E+05 7.365964 7.048085 0.643251 2.244797 0.998435 27.436809 71.511633 0.709501 0.363728 -1.135995 0.000003 0.026719 -0.015424 0.030851 -0.021299 -0.036890 -0.143911 -0.028019 -0.304312 -0.192445 0.044628 0.147817 7.461650 6.632350 -0.749270 -1.297749 8.723294 -1.467092 7.029307 0.023542 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.169497 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 2867907 The rms potential error without charges in kcal/mol is= 5.47096 The rms potential error with partial charges in kcal/mol is= 1.08976 The RRMSE value at monopole order= 0.19919 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09461 The RRMSE value at monopole order with cloud penetration is= 0.20008 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29094 The RRMSE value at dipole order= 0.05318 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28996 The RRMSE value at dipole order with cloud penetration= 0.05300 ****************************************************** 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.