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5.965273 0.189095 C 4.982059 11.552775 10.706450 -0.169379 C 2.823333 12.747586 11.886619 0.062293 C 5.207926 12.674375 11.570345 0.059257 Cl 8.096220 1.355877 13.506058 -0.582463 Cl 8.096220 13.286423 1.136242 -0.582463 Cl 8.096220 1.136242 1.355877 -0.582464 Cl 8.096220 13.506058 13.286423 -0.582460 Cl 1.897880 27.928723 15.778542 -0.582460 Cl 1.897880 15.998177 28.148358 -0.582461 Cl 1.897880 28.148358 27.928723 -0.582463 Cl 1.897880 15.778542 15.998177 -0.582467 O 9.115619 27.241413 14.123963 -0.551951 O 0.360787 18.247234 14.416809 -0.543168 O 4.076593 17.459479 14.492949 -0.520571 O 8.894749 16.586797 14.759438 -0.557100 O 7.905333 27.140674 12.255605 -0.566503 O 3.357018 19.483044 14.252815 -0.563136 O 9.115619 16.685487 0.518337 -0.551951 O 0.360787 25.679666 0.225491 -0.543165 O 4.076593 26.467421 0.149351 -0.520568 O 8.894749 27.340103 29.167462 -0.557099 O 7.905333 16.786226 2.386695 -0.566502 O 3.357018 24.443856 0.389485 -0.563134 O 9.115619 0.518337 27.241413 -0.551951 O 0.360787 0.225491 18.247234 -0.543161 O 4.076593 0.149351 17.459479 -0.520566 O 8.894749 29.167462 16.586797 -0.557099 O 7.905333 2.386695 27.140674 -0.566503 O 3.357018 0.389485 19.483044 -0.563131 O 9.115619 14.123963 16.685487 -0.551950 O 0.360787 14.416809 25.679666 -0.543161 O 4.076593 14.492949 26.467421 -0.520566 O 8.894749 14.759438 27.340103 -0.557099 O 7.905333 12.255605 16.786226 -0.566502 O 3.357018 14.252815 24.443856 -0.563132 O 0.878481 2.043187 15.160637 -0.551950 O 9.633313 11.037366 14.867791 -0.543161 O 5.917507 11.825121 14.791651 -0.520567 O 1.099351 12.697803 14.525162 -0.557100 O 2.088767 2.143926 17.028995 -0.566500 O 6.637082 9.801556 15.031785 -0.563130 O 0.878481 12.599113 28.766263 -0.551950 O 9.633313 3.604934 29.059109 -0.543165 O 5.917507 2.817179 29.135249 -0.520571 O 1.099351 1.944497 0.117138 -0.557100 O 2.088767 12.498374 26.897905 -0.566500 O 6.637082 4.840744 28.895115 -0.563132 O 0.878481 28.766263 2.043187 -0.551950 O 9.633313 29.059109 11.037366 -0.543164 O 5.917507 29.135249 11.825121 -0.520570 O 1.099351 0.117138 12.697803 -0.557100 O 2.088767 26.897905 2.143926 -0.566503 O 6.637082 28.895115 9.801556 -0.563131 O 0.878481 15.160637 12.599113 -0.551950 O 9.633313 14.867791 3.604934 -0.543164 O 5.917507 14.791651 2.817179 -0.520569 O 1.099351 14.525162 1.944497 -0.557100 O 2.088767 17.028995 12.498374 -0.566504 O 6.637082 15.031785 4.840744 -0.563132 N 6.401221 21.758458 19.998453 -0.365173 N 5.937495 26.763196 16.112387 0.175942 N 6.401221 22.168442 23.928447 -0.365173 N 5.937495 17.163704 27.814513 0.175942 N 6.401221 23.928447 21.758458 -0.365173 N 5.937495 27.814513 26.763196 0.175942 N 6.401221 19.998453 22.168442 -0.365173 N 5.937495 16.112387 17.163704 0.175942 N 3.592879 7.526142 9.286147 -0.365164 N 4.056605 2.521404 13.172213 0.175941 N 3.592879 7.116158 5.356153 -0.365163 N 4.056605 12.120896 1.470087 0.175941 N 3.592879 5.356153 7.526142 -0.365163 N 4.056605 1.470087 2.521404 0.175941 N 3.592879 9.286147 7.116158 -0.365164 N 4.056605 13.172213 12.120896 0.175941 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 Cd 0.000000 0.000000 14.642300 1.030535 189.501821 0.40593627E+04 0.15242110E+06 26.537604 21.148141 0.525199 1.892802 0.999117 76.856958 207.901189 0.394822 0.413160 -1.167068 0.000000 0.000000 -0.000000 0.000001 -0.034891 -0.082624 -0.028234 -0.057245 -0.237283 -0.136867 0.051025 0.085842 33.987831 33.746523 8.803278 -1.559961 30.320329 -3.068995 37.896640 0.001302 2 Cd 0.000000 14.642300 0.000000 1.030535 189.501799 0.40593619E+04 0.15242107E+06 26.537603 21.148140 0.525198 1.892802 0.999117 76.856951 207.901166 0.394822 0.413160 -1.167068 0.000000 -0.000000 0.000000 0.000000 0.034891 0.082624 -0.028234 -0.057245 -0.237283 -0.136867 0.051025 0.085842 33.987830 33.746521 -8.803279 1.559964 30.320331 -3.068995 37.896638 0.001302 3 Cd 0.000000 0.000000 0.000000 1.030535 189.501720 0.40593602E+04 0.15242099E+06 26.537598 21.148137 0.525197 1.892802 0.999117 76.856952 207.901175 0.394822 0.413160 -1.167068 0.000000 0.000000 0.000000 0.000001 0.082624 -0.034892 0.028235 0.090020 0.204510 -0.136868 0.051025 0.085843 33.987820 33.746504 1.559981 8.803272 37.896623 3.068998 30.320333 0.001302 4 Cd 0.000000 14.642300 14.642300 1.030535 189.501729 0.40593603E+04 0.15242100E+06 26.537600 21.148138 0.525197 1.892802 0.999117 76.856955 207.901188 0.394822 0.413160 -1.167068 0.000001 -0.000000 0.000000 0.000001 -0.082624 0.034892 0.028235 0.090020 0.204510 -0.136868 0.051025 0.085842 33.987823 33.746509 -1.559979 -8.803273 37.896626 3.068997 30.320332 0.001302 5 Cu 7.864157 29.076679 11.775045 0.855637 65.317530 0.10594455E+04 0.29204250E+05 14.343311 11.453674 0.728838 2.140529 0.997090 41.967203 106.156500 0.478516 0.464347 -1.103545 -0.008892 -0.045450 -0.048588 0.067123 0.005501 -0.045089 0.061331 0.093604 -0.105189 -0.101830 0.016851 0.084979 18.917770 31.477332 -0.616384 3.194158 12.946298 -2.271063 12.329681 0.731461 6 Cu 7.864157 14.850221 2.867255 0.855635 65.317700 0.10594488E+04 0.29204367E+05 14.343341 11.453696 0.728834 2.140528 0.997090 41.967249 106.156699 0.478515 0.464347 -1.103544 -0.008892 0.045450 0.048588 0.067124 -0.005501 0.045089 0.061331 0.093604 -0.105188 -0.101830 0.016852 0.084978 18.917812 31.477406 0.616386 -3.194171 12.946322 -2.271068 12.329709 0.731461 7 Cu 7.864157 2.867255 29.076679 0.855640 65.317292 0.10594408E+04 0.29204078E+05 14.343262 11.453636 0.728851 2.140534 0.997090 41.967153 106.156215 0.478518 0.464346 -1.103546 -0.008892 0.048588 -0.045450 0.067124 0.045089 0.005501 -0.061331 0.099398 -0.087813 -0.101830 0.016851 0.084979 18.917704 31.477220 -3.194140 -0.616380 12.329637 2.271055 12.946255 0.731463 8 Cu 7.864157 11.775045 14.850221 0.855619 65.318842 0.10594710E+04 0.29205158E+05 14.343560 11.453861 0.728788 2.140510 0.997090 41.967511 106.158027 0.478508 0.464351 -1.103541 -0.008891 -0.048588 0.045449 0.067123 -0.045089 -0.005501 -0.061330 0.099394 -0.087811 -0.101828 0.016850 0.084977 18.918118 31.477932 3.194255 0.616399 12.329909 2.271106 12.946514 0.731454 9 Cu 2.129943 0.207921 17.509555 0.855615 65.319281 0.10594795E+04 0.29205460E+05 14.343641 11.453922 0.728769 2.140504 0.997090 41.967616 106.158529 0.478506 0.464352 -1.103540 0.008891 0.045451 0.048588 0.067124 0.005501 -0.045089 0.061330 0.093604 -0.105182 -0.101828 0.016851 0.084978 18.918231 31.478130 -0.616403 3.194283 12.946582 -2.271118 12.329982 0.731451 10 Cu 2.129943 14.434379 26.417345 0.855617 65.319039 0.10594748E+04 0.29205295E+05 14.343597 11.453889 0.728777 2.140507 0.997090 41.967555 106.158248 0.478507 0.464351 -1.103541 0.008891 -0.045450 -0.048588 0.067123 -0.005501 0.045089 0.061330 0.093603 -0.105184 -0.101828 0.016850 0.084977 18.918170 31.478021 0.616400 -3.194265 12.946545 -2.271111 12.329943 0.731453 11 Cu 2.129943 26.417345 0.207921 0.855630 65.318095 0.10594565E+04 0.29204639E+05 14.343409 11.453748 0.728821 2.140523 0.997090 41.967355 106.157160 0.478513 0.464348 -1.103544 0.008892 -0.048587 0.045451 0.067124 0.045089 0.005501 -0.061331 0.099396 -0.087817 -0.101830 0.016851 0.084979 18.917907 31.477569 -3.194194 -0.616388 12.329771 2.271078 12.946380 0.731458 12 Cu 2.129943 17.509555 14.434379 0.855647 65.316787 0.10594310E+04 0.29203727E+05 14.343156 11.453556 0.728876 2.140543 0.997090 41.967059 106.155638 0.478521 0.464343 -1.103548 0.008892 0.048587 -0.045452 0.067124 -0.045089 -0.005501 -0.061332 0.099399 -0.087818 -0.101831 0.016851 0.084980 18.917555 31.476964 3.194097 0.616372 12.329540 2.271035 12.946162 0.731465 13 Cu 6.448193 21.963450 21.963450 0.587249 80.588491 0.11956926E+04 0.34092719E+05 16.102787 11.975502 0.912656 2.139294 0.996994 47.501316 123.625523 0.477601 0.449779 -1.108438 0.002232 0.000000 0.000000 0.002232 -0.000000 -0.000000 0.000000 0.002055 -0.002055 -0.000685 -0.000685 0.001370 19.402472 7.437612 0.000000 -0.000000 25.384901 -0.000000 25.384902 0.711083 14 Cu 3.545907 7.321150 7.321150 0.587168 80.593996 0.11957857E+04 0.34096114E+05 16.103632 11.976072 0.912523 2.139241 0.996994 47.502579 123.631064 0.477582 0.449787 -1.108430 -0.002231 0.000000 0.000000 0.002231 -0.000000 0.000000 0.000000 0.002079 -0.002079 -0.000693 -0.000693 0.001386 19.403544 7.437955 -0.000000 0.000000 25.386337 0.000000 25.386340 0.710998 15 H 5.303869 21.158124 14.039037 0.122717 1.198097 0.90886279E+01 0.91365906E+02 1.808683 1.722034 -1.150654 2.337333 0.996697 3.468742 9.567381 0.497971 1.223536 -0.722825 -0.028426 0.021001 -0.006511 0.035937 -0.008310 0.001951 -0.000918 -0.004078 -0.022222 -0.007899 -0.004548 0.012447 1.834263 1.973402 -0.236017 0.073432 2.084933 -0.116093 1.444455 0.000248 16 H 6.582114 17.397981 14.466592 0.112983 1.135031 0.83838938E+01 0.83932859E+02 1.835182 1.719012 -1.395233 2.213392 0.992989 3.829512 11.107362 0.462889 1.321732 -0.697730 -0.006877 -0.035088 -0.007899 0.036618 0.004458 -0.000595 0.003283 -0.014508 -0.016758 -0.007370 -0.004457 0.011827 1.918871 1.773401 0.225196 0.003804 2.499309 -0.055493 1.483903 0.000386 17 H 9.207564 20.390867 14.381667 0.130775 1.089298 0.80371009E+01 0.78428024E+02 1.702904 1.623364 -1.102115 2.367844 0.997244 3.348762 9.130019 0.510470 1.229599 -0.721208 0.039072 0.010032 -0.003494 0.040491 0.008415 -0.000563 -0.001671 0.014093 -0.025488 -0.009212 -0.006074 0.015286 1.731456 2.127516 0.121651 -0.018353 1.766413 0.016612 1.300439 0.000281 18 H 9.027671 22.692637 15.339273 0.111962 1.163087 0.86397619E+01 0.84893134E+02 1.708961 1.630636 -0.887130 2.453323 0.998976 3.280621 8.653567 0.540122 1.154100 -0.740955 0.021931 -0.015935 0.024788 0.036733 0.003939 0.016301 -0.004212 -0.004676 -0.003159 -0.019239 0.004360 0.014879 1.733698 1.569726 -0.172601 0.228686 1.903449 -0.310327 1.727919 0.000088 19 H 9.530374 24.900695 14.929289 0.117333 1.137890 0.84163911E+01 0.83004298E+02 1.749506 1.658274 -0.983743 2.416070 0.998179 3.394212 9.274890 0.506890 1.225230 -0.722521 0.032517 0.014238 0.016438 0.039119 0.002735 0.012644 -0.004567 0.002378 0.006306 -0.013830 -0.000119 0.013949 1.788444 1.927233 0.353636 0.267504 1.864260 0.166979 1.573840 0.000018 20 H 6.648075 24.991478 12.135538 0.123999 1.081046 0.76268439E+01 0.72483039E+02 1.614079 1.519916 -0.878133 2.467970 0.999260 3.121871 8.041626 0.567400 1.135861 -0.745524 -0.018935 0.017788 -0.034768 0.043402 0.000425 0.015731 -0.005403 0.003014 0.004717 -0.015850 -0.001695 0.017545 1.663945 1.468185 -0.191480 0.290948 1.793352 -0.381557 1.730299 0.000142 21 H 6.126383 22.803918 12.639233 0.116965 1.092186 0.78504829E+01 0.74986416E+02 1.612559 1.532451 -0.831631 2.485877 0.999416 3.133937 8.035920 0.571626 1.121781 -0.749478 -0.028433 -0.013825 -0.017483 0.036128 0.004568 0.014805 -0.004167 0.000791 -0.015192 -0.018225 0.003851 0.014374 1.628580 1.694941 0.327445 0.272488 1.716240 0.077366 1.474558 -0.000002 22 H 5.303869 22.768777 0.603263 0.122717 1.198099 0.90886478E+01 0.91366157E+02 1.808685 1.722036 -1.150656 2.337332 0.996697 3.468746 9.567395 0.497970 1.223535 -0.722825 -0.028426 -0.021001 0.006511 0.035937 0.008310 -0.001951 -0.000918 -0.004078 -0.022222 -0.007899 -0.004548 0.012447 1.834265 1.973405 0.236017 -0.073433 2.084935 -0.116093 1.444457 0.000247 23 H 6.582114 26.528919 0.175708 0.112983 1.135031 0.83838964E+01 0.83932888E+02 1.835182 1.719012 -1.395233 2.213392 0.992989 3.829512 11.107360 0.462889 1.321731 -0.697730 -0.006877 0.035088 0.007899 0.036618 -0.004458 0.000595 0.003283 -0.014508 -0.016758 -0.007370 -0.004457 0.011827 1.918871 1.773401 -0.225196 -0.003804 2.499309 -0.055493 1.483903 0.000386 24 H 9.207564 23.536033 0.260633 0.130775 1.089299 0.80371074E+01 0.78428102E+02 1.702905 1.623364 -1.102116 2.367843 0.997244 3.348763 9.130022 0.510470 1.229599 -0.721208 0.039072 -0.010032 0.003494 0.040491 -0.008415 0.000563 -0.001671 0.014093 -0.025488 -0.009212 -0.006074 0.015286 1.731456 2.127517 -0.121651 0.018353 1.766413 0.016612 1.300439 0.000281 25 H 9.027671 21.234263 28.587627 0.111962 1.163087 0.86397600E+01 0.84893109E+02 1.708961 1.630635 -0.887129 2.453323 0.998976 3.280621 8.653566 0.540122 1.154099 -0.740956 0.021931 0.015935 -0.024788 0.036733 -0.003938 -0.016301 -0.004212 -0.004676 -0.003159 -0.019239 0.004360 0.014879 1.733698 1.569726 0.172601 -0.228686 1.903449 -0.310327 1.727918 0.000088 26 H 9.530374 19.026205 28.997611 0.117333 1.137891 0.84163993E+01 0.83004409E+02 1.749508 1.658275 -0.983743 2.416070 0.998179 3.394213 9.274898 0.506889 1.225231 -0.722521 0.032516 -0.014238 -0.016438 0.039118 -0.002735 -0.012644 -0.004567 0.002378 0.006306 -0.013830 -0.000119 0.013949 1.788446 1.927235 -0.353636 -0.267505 1.864262 0.166979 1.573842 0.000018 27 H 6.648075 18.935422 2.506762 0.123999 1.081047 0.76268522E+01 0.72483133E+02 1.614079 1.519916 -0.878134 2.467969 0.999260 3.121873 8.041630 0.567400 1.135861 -0.745524 -0.018935 -0.017788 0.034768 0.043402 -0.000425 -0.015731 -0.005403 0.003014 0.004717 -0.015850 -0.001695 0.017545 1.663945 1.468185 0.191480 -0.290948 1.793352 -0.381557 1.730299 0.000142 28 H 6.126383 21.122982 2.003067 0.116965 1.092184 0.78504699E+01 0.74986251E+02 1.612556 1.532449 -0.831631 2.485877 0.999416 3.133936 8.035912 0.571627 1.121780 -0.749479 -0.028433 0.013825 0.017483 0.036128 -0.004568 -0.014805 -0.004167 0.000791 -0.015192 -0.018225 0.003851 0.014374 1.628577 1.694939 -0.327443 -0.272487 1.716236 0.077366 1.474556 -0.000002 29 H 5.303869 0.603263 21.158124 0.122717 1.198100 0.90886589E+01 0.91366301E+02 1.808686 1.722038 -1.150657 2.337332 0.996697 3.468747 9.567401 0.497970 1.223536 -0.722824 -0.028426 0.006511 0.021001 0.035937 -0.001951 -0.008310 0.000918 0.009072 0.017228 -0.007899 -0.004549 0.012447 1.834267 1.973406 -0.073433 -0.236017 1.444458 0.116093 2.084938 0.000247 30 H 6.582114 0.175708 17.397981 0.112983 1.135032 0.83839049E+01 0.83932993E+02 1.835183 1.719013 -1.395234 2.213391 0.992989 3.829514 11.107367 0.462889 1.321731 -0.697730 -0.006877 0.007899 -0.035088 0.036618 0.000595 0.004458 -0.003283 0.001125 0.030141 -0.007370 -0.004457 0.011827 1.918872 1.773402 -0.003804 0.225196 1.483904 0.055493 2.499311 0.000386 31 H 9.207564 0.260633 20.390867 0.130775 1.089300 0.80371207E+01 0.78428260E+02 1.702906 1.623365 -1.102118 2.367842 0.997244 3.348766 9.130030 0.510471 1.229598 -0.721208 0.039072 0.003494 0.010032 0.040491 0.000563 0.008415 0.001671 0.019790 -0.008395 -0.009212 -0.006074 0.015286 1.731457 2.127518 0.018353 0.121651 1.300440 -0.016612 1.766414 0.000281 32 H 9.027671 28.587627 22.692637 0.111962 1.163086 0.86397536E+01 0.84893032E+02 1.708960 1.630635 -0.887128 2.453324 0.998976 3.280620 8.653563 0.540122 1.154100 -0.740955 0.021931 -0.024788 -0.015934 0.036733 -0.016301 0.003938 0.004212 -0.000759 0.008594 -0.019239 0.004360 0.014879 1.733697 1.569725 -0.228686 -0.172600 1.727918 0.310327 1.903448 0.000088 33 H 9.530374 28.997611 24.900695 0.117333 1.137890 0.84163898E+01 0.83004285E+02 1.749506 1.658274 -0.983742 2.416070 0.998179 3.394212 9.274891 0.506890 1.225231 -0.722521 0.032517 -0.016438 0.014238 0.039119 -0.012644 0.002735 0.004567 -0.001964 -0.006720 -0.013830 -0.000119 0.013949 1.788445 1.927233 -0.267504 0.353636 1.573841 -0.166979 1.864260 0.000018 34 H 6.648075 2.506762 24.991478 0.123999 1.081047 0.76268495E+01 0.72483108E+02 1.614080 1.519916 -0.878134 2.467969 0.999260 3.121872 8.041630 0.567400 1.135862 -0.745524 -0.018935 0.034768 0.017788 0.043402 -0.015731 0.000425 0.005403 -0.000851 -0.006879 -0.015850 -0.001695 0.017545 1.663946 1.468185 -0.290948 -0.191480 1.730300 0.381557 1.793353 0.000142 35 H 6.126383 2.003067 22.803918 0.116965 1.092185 0.78504783E+01 0.74986355E+02 1.612558 1.532450 -0.831631 2.485877 0.999416 3.133937 8.035917 0.571626 1.121780 -0.749479 -0.028433 0.017483 -0.013825 0.036128 -0.014805 0.004568 0.004167 0.007991 0.006410 -0.018225 0.003851 0.014374 1.628578 1.694940 -0.272487 0.327444 1.474557 -0.077366 1.716239 -0.000002 36 H 5.303869 14.039037 22.768777 0.122716 1.198099 0.90886481E+01 0.91366166E+02 1.808686 1.722037 -1.150655 2.337333 0.996697 3.468746 9.567397 0.497970 1.223536 -0.722824 -0.028426 -0.006511 -0.021001 0.035937 0.001951 0.008310 0.000918 0.009072 0.017228 -0.007899 -0.004549 0.012448 1.834266 1.973406 0.073433 0.236017 1.444457 0.116093 2.084936 0.000247 37 H 6.582114 14.466592 26.528919 0.112982 1.135032 0.83839032E+01 0.83932978E+02 1.835184 1.719013 -1.395234 2.213391 0.992989 3.829514 11.107370 0.462888 1.321732 -0.697730 -0.006877 -0.007899 0.035088 0.036618 -0.000595 -0.004458 -0.003283 0.001125 0.030141 -0.007370 -0.004457 0.011827 1.918873 1.773402 0.003804 -0.225196 1.483904 0.055493 2.499312 0.000386 38 H 9.207564 14.381667 23.536033 0.130775 1.089301 0.80371273E+01 0.78428350E+02 1.702907 1.623367 -1.102119 2.367842 0.997244 3.348767 9.130038 0.510470 1.229600 -0.721208 0.039072 -0.003494 -0.010032 0.040491 -0.000563 -0.008415 0.001671 0.019790 -0.008395 -0.009212 -0.006074 0.015286 1.731459 2.127520 -0.018353 -0.121651 1.300441 -0.016612 1.766416 0.000281 39 H 9.027671 15.339273 21.234263 0.111962 1.163087 0.86397614E+01 0.84893130E+02 1.708961 1.630636 -0.887129 2.453324 0.998976 3.280621 8.653568 0.540122 1.154100 -0.740955 0.021931 0.024788 0.015934 0.036733 0.016301 -0.003939 0.004212 -0.000759 0.008594 -0.019239 0.004360 0.014879 1.733698 1.569726 0.228686 0.172601 1.727919 0.310327 1.903449 0.000088 40 H 9.530374 14.929289 19.026205 0.117333 1.137888 0.84163735E+01 0.83004078E+02 1.749504 1.658272 -0.983741 2.416071 0.998179 3.394209 9.274878 0.506890 1.225230 -0.722521 0.032517 0.016438 -0.014238 0.039119 0.012644 -0.002735 0.004567 -0.001964 -0.006720 -0.013830 -0.000119 0.013949 1.788442 1.927230 0.267504 -0.353635 1.573839 -0.166979 1.864258 0.000018 41 H 6.648075 12.135538 18.935422 0.123999 1.081047 0.76268517E+01 0.72483130E+02 1.614080 1.519916 -0.878134 2.467969 0.999260 3.121873 8.041631 0.567400 1.135861 -0.745524 -0.018935 -0.034768 -0.017788 0.043402 0.015731 -0.000425 0.005403 -0.000851 -0.006879 -0.015850 -0.001695 0.017545 1.663945 1.468185 0.290948 0.191480 1.730299 0.381557 1.793352 0.000142 42 H 6.126383 12.639233 21.122982 0.116965 1.092185 0.78504751E+01 0.74986324E+02 1.612558 1.532450 -0.831630 2.485878 0.999416 3.133936 8.035917 0.571626 1.121781 -0.749478 -0.028433 -0.017483 0.013825 0.036128 0.014805 -0.004568 0.004167 0.007991 0.006410 -0.018225 0.003851 0.014374 1.628579 1.694941 0.272488 -0.327444 1.474557 -0.077366 1.716238 -0.000002 43 H 4.690231 8.126477 15.245563 0.122717 1.198101 0.90886626E+01 0.91366358E+02 1.808687 1.722039 -1.150656 2.337332 0.996697 3.468748 9.567408 0.497969 1.223537 -0.722824 0.028426 -0.021001 0.006510 0.035937 -0.008310 0.001950 -0.000918 -0.004078 -0.022222 -0.007899 -0.004549 0.012447 1.834268 1.973408 -0.236017 0.073433 2.084939 -0.116093 1.444459 0.000247 44 H 3.411986 11.886619 14.818008 0.112982 1.135033 0.83839135E+01 0.83933107E+02 1.835185 1.719014 -1.395235 2.213391 0.992989 3.829517 11.107380 0.462888 1.321732 -0.697730 0.006877 0.035088 0.007899 0.036617 0.004458 -0.000595 0.003283 -0.014508 -0.016758 -0.007370 -0.004457 0.011827 1.918874 1.773403 0.225196 0.003804 2.499313 -0.055493 1.483905 0.000386 45 H 0.786536 8.893733 14.902933 0.130775 1.089300 0.80371181E+01 0.78428235E+02 1.702906 1.623366 -1.102116 2.367843 0.997244 3.348765 9.130030 0.510470 1.229599 -0.721208 -0.039072 -0.010032 0.003493 0.040491 0.008415 -0.000563 -0.001671 0.014093 -0.025488 -0.009212 -0.006074 0.015286 1.731458 2.127518 0.121651 -0.018353 1.766415 0.016612 1.300440 0.000281 46 H 0.966429 6.591963 13.945327 0.111962 1.163085 0.86397400E+01 0.84892872E+02 1.708960 1.630634 -0.887126 2.453326 0.998976 3.280616 8.653554 0.540122 1.154101 -0.740955 -0.021931 0.015935 -0.024788 0.036733 0.003938 0.016301 -0.004212 -0.004676 -0.003158 -0.019239 0.004360 0.014879 1.733697 1.569725 -0.172601 0.228686 1.903448 -0.310327 1.727918 0.000088 47 H 0.463726 4.383905 14.355311 0.117333 1.137888 0.84163735E+01 0.83004084E+02 1.749505 1.658272 -0.983740 2.416072 0.998179 3.394208 9.274878 0.506890 1.225231 -0.722521 -0.032516 -0.014238 -0.016438 0.039119 0.002735 0.012644 -0.004567 0.002378 0.006306 -0.013830 -0.000119 0.013950 1.788443 1.927231 0.353635 0.267504 1.864259 0.166979 1.573839 0.000018 48 H 3.346025 4.293122 17.149062 0.123999 1.081048 0.76268549E+01 0.72483165E+02 1.614080 1.519916 -0.878135 2.467968 0.999260 3.121874 8.041633 0.567400 1.135860 -0.745524 0.018935 -0.017788 0.034768 0.043402 0.000425 0.015731 -0.005403 0.003014 0.004717 -0.015850 -0.001695 0.017545 1.663945 1.468185 -0.191480 0.290948 1.793352 -0.381557 1.730299 0.000142 49 H 3.867717 6.480682 16.645367 0.116965 1.092186 0.78504824E+01 0.74986402E+02 1.612558 1.532450 -0.831633 2.485876 0.999416 3.133939 8.035922 0.571627 1.121780 -0.749479 0.028433 0.013825 0.017482 0.036128 0.004568 0.014805 -0.004167 0.000791 -0.015192 -0.018225 0.003851 0.014374 1.628578 1.694940 0.327444 0.272488 1.716238 0.077366 1.474557 -0.000002 50 H 4.690231 6.515824 28.681337 0.122717 1.198099 0.90886467E+01 0.91366153E+02 1.808686 1.722037 -1.150655 2.337333 0.996697 3.468745 9.567396 0.497970 1.223537 -0.722824 0.028426 0.021001 -0.006510 0.035937 0.008310 -0.001950 -0.000918 -0.004078 -0.022222 -0.007899 -0.004549 0.012447 1.834266 1.973405 0.236017 -0.073433 2.084937 -0.116093 1.444457 0.000247 51 H 3.411986 2.755681 29.108892 0.112982 1.135033 0.83839155E+01 0.83933124E+02 1.835184 1.719014 -1.395234 2.213391 0.992989 3.829517 11.107377 0.462889 1.321731 -0.697730 0.006877 -0.035088 -0.007899 0.036617 -0.004458 0.000595 0.003283 -0.014508 -0.016758 -0.007370 -0.004457 0.011827 1.918873 1.773403 -0.225196 -0.003804 2.499312 -0.055493 1.483904 0.000386 52 H 0.786536 5.748567 29.023967 0.130775 1.089300 0.80371155E+01 0.78428204E+02 1.702906 1.623365 -1.102117 2.367843 0.997244 3.348765 9.130030 0.510470 1.229599 -0.721208 -0.039072 0.010032 -0.003493 0.040491 -0.008415 0.000563 -0.001671 0.014093 -0.025488 -0.009212 -0.006074 0.015286 1.731457 2.127518 -0.121651 0.018353 1.766414 0.016612 1.300440 0.000281 53 H 0.966429 8.050337 0.696973 0.111962 1.163085 0.86397446E+01 0.84892931E+02 1.708961 1.630635 -0.887126 2.453326 0.998976 3.280617 8.653558 0.540122 1.154101 -0.740955 -0.021931 -0.015935 0.024788 0.036733 -0.003938 -0.016301 -0.004212 -0.004676 -0.003158 -0.019239 0.004360 0.014879 1.733697 1.569725 0.172601 -0.228686 1.903448 -0.310327 1.727918 0.000088 54 H 0.463726 10.258395 0.286989 0.117333 1.137889 0.84163818E+01 0.83004193E+02 1.749506 1.658273 -0.983741 2.416071 0.998179 3.394210 9.274887 0.506890 1.225231 -0.722521 -0.032516 0.014238 0.016438 0.039119 -0.002735 -0.012644 -0.004567 0.002378 0.006306 -0.013830 -0.000119 0.013949 1.788444 1.927233 -0.353636 -0.267504 1.864260 0.166979 1.573840 0.000018 55 H 3.346025 10.349178 26.777838 0.123999 1.081048 0.76268603E+01 0.72483233E+02 1.614081 1.519917 -0.878136 2.467968 0.999260 3.121875 8.041638 0.567400 1.135861 -0.745524 0.018935 0.017788 -0.034768 0.043402 -0.000425 -0.015731 -0.005403 0.003014 0.004717 -0.015850 -0.001695 0.017545 1.663947 1.468186 0.191480 -0.290948 1.793354 -0.381557 1.730300 0.000142 56 H 3.867717 8.161618 27.281533 0.116965 1.092186 0.78504880E+01 0.74986473E+02 1.612559 1.532451 -0.831633 2.485876 0.999416 3.133939 8.035924 0.571626 1.121780 -0.749479 0.028433 -0.013825 -0.017483 0.036128 -0.004568 -0.014805 -0.004167 0.000791 -0.015192 -0.018225 0.003851 0.014374 1.628580 1.694941 -0.327445 -0.272488 1.716240 0.077366 1.474558 -0.000002 57 H 4.690231 28.681337 8.126477 0.122716 1.198099 0.90886397E+01 0.91366059E+02 1.808685 1.722036 -1.150654 2.337333 0.996697 3.468744 9.567390 0.497970 1.223536 -0.722824 0.028426 -0.006510 -0.021001 0.035937 -0.001951 -0.008310 0.000919 0.009072 0.017228 -0.007899 -0.004549 0.012447 1.834265 1.973405 -0.073433 -0.236017 1.444457 0.116093 2.084935 0.000247 58 H 3.411986 29.108892 11.886619 0.112982 1.135033 0.83839122E+01 0.83933085E+02 1.835184 1.719014 -1.395234 2.213391 0.992989 3.829516 11.107374 0.462889 1.321731 -0.697730 0.006877 -0.007899 0.035088 0.036617 0.000595 0.004458 -0.003283 0.001125 0.030141 -0.007370 -0.004457 0.011827 1.918873 1.773403 -0.003804 0.225196 1.483904 0.055493 2.499312 0.000386 59 H 0.786536 29.023967 8.893733 0.130775 1.089300 0.80371140E+01 0.78428186E+02 1.702906 1.623365 -1.102115 2.367844 0.997244 3.348764 9.130027 0.510470 1.229600 -0.721208 -0.039072 -0.003493 -0.010032 0.040491 0.000563 0.008415 0.001671 0.019790 -0.008395 -0.009212 -0.006074 0.015286 1.731457 2.127518 0.018353 0.121651 1.300440 -0.016612 1.766414 0.000281 60 H 0.966429 0.696973 6.591963 0.111962 1.163085 0.86397412E+01 0.84892887E+02 1.708960 1.630635 -0.887126 2.453326 0.998976 3.280616 8.653554 0.540122 1.154101 -0.740955 -0.021931 0.024788 0.015935 0.036733 -0.016301 0.003938 0.004212 -0.000759 0.008594 -0.019239 0.004360 0.014879 1.733697 1.569725 -0.228686 -0.172601 1.727918 0.310327 1.903448 0.000088 61 H 0.463726 0.286989 4.383905 0.117333 1.137888 0.84163774E+01 0.83004127E+02 1.749504 1.658272 -0.983742 2.416071 0.998179 3.394209 9.274879 0.506890 1.225230 -0.722521 -0.032516 0.016438 -0.014238 0.039119 -0.012644 0.002735 0.004567 -0.001964 -0.006720 -0.013830 -0.000119 0.013950 1.788443 1.927231 -0.267504 0.353635 1.573839 -0.166979 1.864258 0.000018 62 H 3.346025 26.777838 4.293122 0.123999 1.081047 0.76268461E+01 0.72483061E+02 1.614079 1.519915 -0.878134 2.467969 0.999260 3.121872 8.041627 0.567400 1.135861 -0.745524 0.018935 -0.034768 -0.017788 0.043402 -0.015731 0.000425 0.005403 -0.000851 -0.006879 -0.015850 -0.001695 0.017545 1.663945 1.468184 -0.290948 -0.191480 1.730298 0.381557 1.793351 0.000142 63 H 3.867717 27.281533 6.480682 0.116965 1.092185 0.78504765E+01 0.74986334E+02 1.612558 1.532450 -0.831632 2.485876 0.999416 3.133937 8.035917 0.571626 1.121780 -0.749479 0.028433 -0.017482 0.013825 0.036128 -0.014805 0.004568 0.004167 0.007992 0.006410 -0.018225 0.003851 0.014374 1.628578 1.694940 -0.272488 0.327444 1.474557 -0.077366 1.716238 -0.000002 64 H 4.690231 15.245563 6.515824 0.122717 1.198099 0.90886476E+01 0.91366157E+02 1.808685 1.722036 -1.150654 2.337333 0.996697 3.468745 9.567393 0.497970 1.223536 -0.722824 0.028426 0.006510 0.021001 0.035937 0.001951 0.008310 0.000919 0.009072 0.017228 -0.007899 -0.004549 0.012447 1.834266 1.973404 0.073433 0.236017 1.444457 0.116093 2.084936 0.000248 65 H 3.411986 14.818008 2.755681 0.112982 1.135033 0.83839154E+01 0.83933128E+02 1.835185 1.719014 -1.395235 2.213391 0.992989 3.829517 11.107379 0.462888 1.321732 -0.697730 0.006877 0.007899 -0.035088 0.036617 -0.000595 -0.004458 -0.003283 0.001125 0.030141 -0.007370 -0.004457 0.011827 1.918874 1.773403 0.003804 -0.225196 1.483905 0.055493 2.499313 0.000386 66 H 0.786536 14.902933 5.748567 0.130775 1.089299 0.80371087E+01 0.78428125E+02 1.702906 1.623365 -1.102116 2.367844 0.997244 3.348763 9.130025 0.510470 1.229600 -0.721208 -0.039072 0.003493 0.010032 0.040491 -0.000563 -0.008415 0.001671 0.019790 -0.008395 -0.009212 -0.006074 0.015286 1.731457 2.127518 -0.018353 -0.121651 1.300440 -0.016612 1.766414 0.000280 67 H 0.966429 13.945327 8.050337 0.111962 1.163085 0.86397419E+01 0.84892897E+02 1.708960 1.630635 -0.887126 2.453326 0.998976 3.280616 8.653555 0.540122 1.154101 -0.740955 -0.021930 -0.024788 -0.015935 0.036733 0.016301 -0.003938 0.004212 -0.000759 0.008594 -0.019239 0.004360 0.014879 1.733697 1.569725 0.228686 0.172601 1.727918 0.310327 1.903448 0.000088 68 H 0.463726 14.355311 10.258395 0.117333 1.137889 0.84163789E+01 0.83004155E+02 1.749506 1.658273 -0.983741 2.416071 0.998179 3.394209 9.274883 0.506890 1.225231 -0.722521 -0.032516 -0.016438 0.014238 0.039119 0.012644 -0.002735 0.004567 -0.001964 -0.006720 -0.013830 -0.000119 0.013950 1.788444 1.927232 0.267504 -0.353636 1.573840 -0.166979 1.864260 0.000018 69 H 3.346025 17.149062 10.349178 0.123999 1.081047 0.76268534E+01 0.72483146E+02 1.614079 1.519916 -0.878134 2.467968 0.999260 3.121874 8.041632 0.567400 1.135860 -0.745524 0.018935 0.034768 0.017788 0.043402 0.015731 -0.000425 0.005403 -0.000851 -0.006879 -0.015850 -0.001695 0.017545 1.663945 1.468185 0.290948 0.191480 1.730299 0.381557 1.793352 0.000142 70 H 3.867717 16.645367 8.161618 0.116965 1.092186 0.78504875E+01 0.74986461E+02 1.612558 1.532450 -0.831633 2.485876 0.999416 3.133939 8.035922 0.571626 1.121780 -0.749479 0.028433 0.017483 -0.013825 0.036128 0.014805 -0.004568 0.004167 0.007992 0.006410 -0.018225 0.003851 0.014374 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0.124655 1.058336 0.73842543E+01 0.72059759E+02 1.795409 1.647069 -1.337613 2.249822 0.993396 3.773507 11.026358 0.455588 1.377679 -0.686281 -0.002104 0.017208 0.029665 0.034359 -0.001981 -0.000225 0.004751 -0.015182 0.018490 -0.010936 0.000677 0.010259 1.896871 1.319968 -0.018539 -0.052176 2.176661 0.605263 2.193985 0.000291 113 H 5.719623 4.298979 11.116434 0.142005 1.050213 0.77867570E+01 0.74658827E+02 1.621627 1.571835 -0.786913 2.527599 0.999815 3.025986 7.922706 0.536899 1.189841 -0.734244 0.029780 0.013271 -0.020637 0.038586 0.004619 -0.004581 -0.007746 0.017786 -0.007363 -0.013288 -0.000670 0.013958 1.624892 1.848802 0.194686 -0.221834 1.501104 -0.219959 1.524769 -0.000014 114 H 2.086768 2.339840 13.134143 0.134662 0.960776 0.66893577E+01 0.63974167E+02 1.715323 1.591932 -1.284193 2.283076 0.995106 3.687278 10.824982 0.450806 1.420678 -0.677954 -0.041985 -0.017310 0.012623 0.047135 -0.001845 0.006969 -0.012833 0.025202 -0.016876 -0.020986 0.002194 0.018792 1.813731 2.008883 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0.66893525E+01 0.63974109E+02 1.715322 1.591932 -1.284192 2.283077 0.995106 3.687277 10.824980 0.450806 1.420679 -0.677954 -0.041985 0.017310 -0.012623 0.047135 0.001845 -0.006969 -0.012833 0.025202 -0.016876 -0.020986 0.002194 0.018792 1.813731 2.008882 -0.394942 0.402881 1.710163 -0.247899 1.722147 -0.000049 124 H 6.051428 11.740196 1.613581 0.137850 1.157136 0.81739578E+01 0.80752765E+02 1.821300 1.671154 -1.205485 2.322321 0.996194 3.506145 9.876238 0.483893 1.281244 -0.708065 0.045845 0.002183 -0.012134 0.047474 -0.008142 -0.001064 -0.006774 0.014033 0.002196 -0.014084 0.003276 0.010808 1.919081 2.491134 0.293713 -0.423738 1.615313 -0.239276 1.650795 -0.000043 125 H 1.837915 3.268161 3.865567 0.145329 1.013280 0.75786650E+01 0.72429131E+02 1.605904 1.569476 -0.774311 2.538819 0.999834 3.022453 7.992539 0.525820 1.218844 -0.727259 -0.036672 0.013700 0.008842 0.040133 -0.003850 -0.001128 0.008329 0.018885 -0.020734 -0.014914 0.000852 0.014062 1.602796 1.902002 -0.161230 -0.106602 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-0.005758 0.021482 -0.010928 0.002872 0.008056 1.597369 1.387292 -0.093206 0.147390 1.425780 -0.029994 1.979036 0.000032 129 H 3.907693 28.816046 1.865429 0.174051 0.949409 0.68741186E+01 0.66039293E+02 1.708436 1.616383 -1.207741 2.339532 0.995844 3.476497 10.153183 0.447320 1.425288 -0.678956 -0.005026 -0.022536 0.001210 0.023122 -0.001849 -0.002266 -0.001431 -0.008269 -0.006033 -0.005421 -0.000237 0.005658 1.762953 1.617619 0.396778 -0.218726 2.146107 -0.156836 1.525132 -0.000109 130 H 3.610868 2.565331 9.010871 0.124655 1.058337 0.73842567E+01 0.72059783E+02 1.795408 1.647068 -1.337613 2.249822 0.993396 3.773507 11.026355 0.455588 1.377678 -0.686281 -0.002104 -0.029665 0.017208 0.034359 0.000225 -0.001981 -0.004750 -0.016836 0.013528 -0.010936 0.000677 0.010259 1.896871 1.319968 0.052176 -0.018539 2.193985 -0.605263 2.176661 0.000291 131 H 5.719623 3.525866 4.298979 0.142005 1.050213 0.77867562E+01 0.74658815E+02 1.621626 1.571835 -0.786913 2.527599 0.999815 3.025986 7.922705 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0.75786601E+01 0.72429065E+02 1.605902 1.569475 -0.774311 2.538819 0.999834 3.022453 7.992535 0.525821 1.218843 -0.727259 -0.036672 -0.013700 -0.008842 0.040134 0.003850 0.001128 0.008329 0.018885 -0.020734 -0.014914 0.000852 0.014062 1.602794 1.902000 0.161230 0.106602 1.484569 0.113066 1.421814 -0.000009 135 H 3.747788 12.366887 8.044480 0.138487 1.097728 0.78491471E+01 0.77118533E+02 1.792324 1.666567 -1.130563 2.357440 0.996561 3.526244 10.056748 0.469803 1.326949 -0.698641 0.005907 0.035370 0.011015 0.037513 0.006910 0.001237 0.004699 -0.026908 0.005299 -0.016008 0.000098 0.015910 1.850048 1.331210 -0.021619 0.022720 2.284064 0.452948 1.934871 0.000252 136 H 5.262893 14.443165 13.189784 0.172505 0.975612 0.70592405E+01 0.67947005E+02 1.714399 1.619683 -1.120054 2.381769 0.997068 3.375765 9.716787 0.456626 1.393585 -0.686028 0.019341 0.009076 0.005787 0.022135 0.003367 -0.000895 0.005730 -0.002305 -0.004196 -0.006954 0.000086 0.006868 1.795510 2.283025 0.163966 0.240711 1.531842 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4.532700 -0.002092 213 C 1.554083 2.597544 15.963035 0.590242 23.295009 0.24553319E+03 0.50705556E+04 7.559546 5.578684 -0.012024 2.051579 0.999481 22.507212 63.312005 0.623988 0.475318 -1.016095 -0.039342 -0.054803 0.026796 0.072589 -0.035573 -0.059685 0.018019 0.133228 -0.001396 -0.075466 -0.035197 0.110662 9.470267 6.314552 1.926012 1.592998 13.637162 -2.206134 8.459087 -0.000219 214 C 2.716396 8.264114 15.102068 0.071834 40.714673 0.41530539E+03 0.95868108E+04 10.357766 6.795649 0.009789 2.015336 0.999410 26.340977 73.375060 0.636318 0.416990 -1.071155 -0.004724 0.005404 0.013668 0.015438 0.005173 0.010856 0.000494 -0.016128 -0.001722 -0.016247 0.004634 0.011613 14.707074 11.760927 2.285655 -0.236522 26.437688 -2.296253 5.922607 0.000490 215 C 1.139327 4.802674 14.835578 -0.123808 33.263431 0.42365947E+03 0.99303464E+04 9.054056 6.902018 0.002218 1.964993 0.999660 29.759087 86.394424 0.619715 0.421664 -1.057215 -0.008695 0.024495 0.030655 0.040191 0.016942 0.015164 0.007935 0.037178 0.014893 -0.027771 -0.005235 0.033006 11.110377 7.451088 1.957430 1.375819 18.499767 -2.731467 7.380275 0.000600 216 C 2.866308 4.747034 16.496015 -0.097333 33.463120 0.41374668E+03 0.96002518E+04 9.039503 6.797821 0.068674 1.993932 0.999621 28.871268 82.254302 0.630263 0.418829 -1.063469 -0.025971 0.030168 0.010930 0.041280 -0.011141 0.016673 -0.016352 0.024941 0.028127 -0.025298 -0.007622 0.032921 11.072914 7.243107 2.434961 1.665473 18.382177 -2.483472 7.593456 -0.000572 217 C 3.147142 6.076555 16.217811 -0.141641 33.152835 0.39277953E+03 0.90024400E+04 8.950742 6.583291 0.120031 2.011669 0.999788 28.862495 81.916225 0.645842 0.413779 -1.065938 -0.016760 -0.027026 0.015053 0.035184 0.022153 0.014270 0.009172 0.034838 -0.005678 -0.027432 -0.009092 0.036524 11.166974 6.974989 1.577791 1.539920 19.125783 -3.572470 7.400150 0.000083 218 C 3.992643 5.915489 28.807261 -0.155590 35.802119 0.43111409E+03 0.10176107E+05 9.620123 7.040503 -0.061644 1.951813 0.999399 30.082339 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-0.154583 36.998581 0.44656793E+03 0.10594633E+05 9.760310 7.116857 0.001496 1.967069 0.999606 30.001782 87.320051 0.606998 0.425324 -1.056068 0.007976 -0.017399 -0.027654 0.033631 -0.019020 0.010598 0.014893 0.061726 0.088627 -0.054570 0.018944 0.035626 12.231858 11.287009 3.048621 -0.052422 20.240350 -0.857059 5.168215 -0.001409 222 C 4.282472 4.580111 28.977112 -0.005214 40.472752 0.43560635E+03 0.10162595E+05 10.212045 6.906343 0.113463 2.041531 0.999349 27.009067 75.307916 0.639385 0.410614 -1.076721 -0.033636 0.033050 -0.016629 0.050002 0.018702 0.000719 0.004134 -0.001637 -0.003737 -0.018422 -0.001498 0.019920 13.789813 19.165506 -5.187500 -0.602588 16.683268 -0.253487 5.520664 0.002574 223 C 1.427157 8.515962 0.038070 -0.159188 34.733798 0.44065785E+03 0.10394609E+05 9.259754 6.994926 0.173261 2.017866 0.999783 29.858345 85.975076 0.623596 0.416386 -1.064248 -0.013023 0.022202 -0.028864 0.038674 0.017528 -0.027350 -0.015184 0.019482 0.025214 -0.024328 -0.019297 0.043625 11.411592 7.597390 -3.161183 -1.376213 19.419836 -1.596490 7.217550 0.000661 224 C 1.852906 10.539528 28.145429 -0.038795 37.839231 0.45867553E+03 0.10840753E+05 9.801373 7.098288 -0.012752 1.992194 0.999394 27.730942 77.848458 0.629099 0.411939 -1.075753 -0.013612 -0.054259 -0.021279 0.059851 -0.006472 -0.002372 -0.008688 0.002773 0.027423 -0.014206 0.001085 0.013121 12.964979 7.916047 -2.924313 -1.555811 22.716654 -3.330334 8.262235 0.006963 225 C 2.420571 7.854130 28.561270 0.079203 37.890148 0.40474472E+03 0.92899725E+04 9.922939 6.727422 -0.077195 1.987289 0.999274 26.279446 73.173190 0.636393 0.419322 -1.068867 -0.018564 -0.002776 -0.013430 0.023080 -0.011031 0.010893 -0.001535 -0.006254 -0.090827 -0.032942 0.005243 0.027699 13.924838 7.921975 -3.134019 -1.544085 25.978387 -3.186095 7.874153 -0.000335 226 C 0.805524 3.118810 29.226031 0.607459 24.563789 0.24027637E+03 0.49310889E+04 7.844797 5.517773 0.007419 2.066547 0.999522 22.014851 61.565163 0.628097 0.475169 -1.017027 -0.052279 -0.041317 -0.015767 0.068474 -0.019160 -0.014053 0.019017 -0.012449 0.336626 -0.076250 -0.039641 0.115891 10.016525 14.065798 2.920740 1.177346 11.417604 -0.394176 4.566173 -0.001243 227 C 5.699635 3.994419 28.974183 0.560116 24.825411 0.25682252E+03 0.53562346E+04 7.910902 5.682450 -0.111414 2.012695 0.999346 22.850802 64.305470 0.622888 0.471487 -1.019560 0.043046 -0.031565 -0.021352 0.057491 0.017136 -0.006989 0.020470 -0.036602 0.310964 -0.078013 -0.028744 0.106757 10.189733 15.312543 -4.270878 -0.911817 10.723958 0.278703 4.532700 -0.002093 228 C 1.554083 12.044756 27.963865 0.590242 23.295010 0.24553318E+03 0.50705554E+04 7.559547 5.578684 -0.012024 2.051578 0.999481 22.507213 63.312015 0.623988 0.475318 -1.016095 -0.039342 0.054803 -0.026796 0.072589 0.035573 0.059685 0.018019 0.133228 -0.001396 -0.075466 -0.035196 0.110662 9.470269 6.314553 -1.926014 -1.592998 13.637165 -2.206134 8.459088 -0.000220 229 C 2.716396 6.378186 28.824832 0.071834 40.714670 0.41530535E+03 0.95868094E+04 10.357765 6.795648 0.009789 2.015336 0.999410 26.340976 73.375050 0.636318 0.416990 -1.071155 -0.004724 -0.005404 -0.013668 0.015438 -0.005173 -0.010856 0.000494 -0.016128 -0.001722 -0.016247 0.004634 0.011613 14.707073 11.760925 -2.285654 0.236522 26.437687 -2.296252 5.922606 0.000490 230 C 1.139327 9.839626 29.091322 -0.123808 33.263438 0.42365957E+03 0.99303499E+04 9.054058 6.902020 0.002217 1.964993 0.999660 29.759092 86.394457 0.619715 0.421664 -1.057215 -0.008695 -0.024495 -0.030655 0.040191 -0.016943 -0.015164 0.007935 0.037178 0.014894 -0.027771 -0.005235 0.033006 11.110380 7.451091 -1.957431 -1.375820 18.499772 -2.731468 7.380278 0.000600 231 C 2.866308 9.895266 27.430885 -0.097333 33.463121 0.41374645E+03 0.96002454E+04 9.039503 6.797820 0.068673 1.993932 0.999621 28.871270 82.254316 0.630263 0.418829 -1.063469 -0.025971 -0.030168 -0.010929 0.041280 0.011141 -0.016673 -0.016352 0.024941 0.028127 -0.025299 -0.007622 0.032921 11.072915 7.243107 -2.434963 -1.665473 18.382182 -2.483473 7.593456 -0.000572 232 C 3.147142 8.565746 27.709089 -0.141641 33.152854 0.39277957E+03 0.90024412E+04 8.950746 6.583292 0.120031 2.011669 0.999788 28.862494 81.916227 0.645842 0.413779 -1.065938 -0.016760 0.027026 -0.015053 0.035184 -0.022153 -0.014270 0.009172 0.034838 -0.005679 -0.027432 -0.009092 0.036525 11.166981 6.974990 -1.577797 -1.539918 19.125803 -3.572471 7.400149 0.000084 233 C 3.992643 28.807261 8.726811 -0.155590 35.802083 0.43111365E+03 0.10176094E+05 9.620117 7.040499 -0.061643 1.951814 0.999399 30.082332 88.399312 0.601825 0.431168 -1.048565 0.002180 -0.012080 0.028532 0.031060 0.000959 -0.033352 -0.008406 -0.062481 -0.071127 -0.055276 0.010612 0.044664 12.032926 12.696269 0.004417 4.982603 5.405231 0.834787 17.997278 0.000379 234 C 3.230093 29.076679 10.975868 -0.168890 36.514075 0.47883616E+03 0.11603426E+05 9.735166 7.417294 -0.169256 1.899428 0.999530 31.282905 93.150667 0.586640 0.430859 -1.048726 -0.010576 -0.039805 -0.017113 0.044600 0.011091 0.015331 -0.016341 -0.075401 0.036805 -0.050502 0.009553 0.040949 11.697111 17.402463 -0.288172 -0.519488 5.398355 0.350123 12.290515 0.000927 235 C 1.924864 29.126463 10.536599 -0.009896 39.585634 0.41789711E+03 0.96526493E+04 10.030694 6.737901 0.019326 2.010883 0.999337 26.855455 74.603963 0.650905 0.407391 -1.078414 0.029227 -0.031395 -0.028247 0.051359 0.002711 0.011256 -0.005487 -0.007518 -0.011063 -0.015718 0.006070 0.009648 13.523442 17.667887 0.290990 -4.543224 5.259193 0.447977 17.643245 0.007850 236 C 1.665017 28.997611 9.195364 -0.154582 36.998565 0.44656775E+03 0.10594627E+05 9.760306 7.116854 0.001497 1.967070 0.999606 30.001776 87.320021 0.606999 0.425324 -1.056068 0.007977 -0.027654 0.017399 0.033631 0.010598 0.019021 -0.014893 -0.013451 -0.136902 -0.054570 0.018944 0.035626 12.231851 11.287004 -0.052422 -3.048618 5.168213 0.857059 20.240337 -0.001409 237 C 4.282472 28.977112 10.062189 -0.005214 40.472740 0.43560630E+03 0.10162593E+05 10.212043 6.906342 0.113464 2.041531 0.999349 27.009065 75.307902 0.639385 0.410614 -1.076721 -0.033636 -0.016629 -0.033050 0.050002 0.000719 -0.018702 -0.004134 0.001050 0.004324 -0.018422 -0.001498 0.019920 13.789807 19.165496 -0.602587 5.187496 5.520662 0.253488 16.683264 0.002574 238 C 1.427157 0.038070 6.126338 -0.159188 34.733785 0.44065764E+03 0.10394602E+05 9.259751 6.994923 0.173262 2.017867 0.999783 29.858337 85.975034 0.623597 0.416386 -1.064249 -0.013023 -0.028864 -0.022202 0.038674 -0.027350 -0.017529 0.015184 -0.002866 -0.041831 -0.024328 -0.019297 0.043625 11.411587 7.597388 -1.376213 3.161182 7.217548 1.596488 19.419826 0.000662 239 C 1.852906 28.145429 4.102772 -0.038795 37.839188 0.45867505E+03 0.10840738E+05 9.801363 7.098283 -0.012750 1.992195 0.999394 27.730926 77.848383 0.629100 0.411939 -1.075753 -0.013612 -0.021279 0.054259 0.059851 -0.002372 0.006471 0.008688 -0.012325 -0.017871 -0.014206 0.001085 0.013121 12.964964 7.916040 -1.555809 2.924307 8.262229 3.330331 22.716623 0.006964 240 C 2.420571 28.561270 6.788170 0.079203 37.890125 0.40474454E+03 0.92899672E+04 9.922934 6.727420 -0.077195 1.987289 0.999274 26.279445 73.173182 0.636393 0.419322 -1.068867 -0.018564 -0.013430 0.002776 0.023080 0.010893 0.011031 0.001535 0.042286 0.054795 -0.032942 0.005243 0.027699 13.924827 7.921973 -1.544087 3.134017 7.874150 3.186090 25.978358 -0.000334 241 C 0.805524 29.226031 11.523490 0.607459 24.563789 0.24027639E+03 0.49310891E+04 7.844796 5.517772 0.007421 2.066547 0.999522 22.014849 61.565145 0.628097 0.475169 -1.017027 -0.052279 -0.015767 0.041317 0.068475 -0.014053 0.019160 -0.019017 -0.174537 -0.149639 -0.076250 -0.039641 0.115891 10.016523 14.065795 1.177346 -2.920738 4.566172 0.394176 11.417601 -0.001245 242 C 5.699635 28.974183 10.647881 0.560116 24.825415 0.25682257E+03 0.53562358E+04 7.910902 5.682450 -0.111413 2.012696 0.999346 22.850799 64.305448 0.622889 0.471487 -1.019560 0.043046 -0.021352 0.031565 0.057491 -0.006989 -0.017136 -0.020470 -0.173783 -0.100580 -0.078013 -0.028744 0.106757 10.189733 15.312542 -0.911817 4.270879 4.532699 -0.278703 10.723958 -0.002092 243 C 1.554083 27.963865 2.597544 0.590242 23.295004 0.24553313E+03 0.50705541E+04 7.559545 5.578683 -0.012025 2.051578 0.999481 22.507213 63.312007 0.623988 0.475318 -1.016095 -0.039342 -0.026796 -0.054803 0.072589 0.059685 -0.035573 -0.018019 0.067312 -0.199146 -0.075466 -0.035196 0.110663 9.470263 6.314551 -1.592998 1.926013 8.459085 2.206131 13.637154 -0.000220 244 C 2.716396 28.824832 8.264114 0.071834 40.714664 0.41530536E+03 0.95868093E+04 10.357764 6.795648 0.009789 2.015336 0.999410 26.340975 73.375043 0.636318 0.416990 -1.071155 -0.004724 -0.013668 0.005404 0.015438 -0.010856 0.005173 -0.000494 -0.007203 0.025053 -0.016247 0.004634 0.011613 14.707068 11.760923 0.236522 2.285653 5.922605 2.296252 26.437677 0.000490 245 C 1.139327 29.091322 4.802674 -0.123808 33.263427 0.42365942E+03 0.99303447E+04 9.054055 6.902018 0.002218 1.964994 0.999660 29.759085 86.394413 0.619715 0.421664 -1.057215 -0.008695 -0.030655 0.024495 0.040191 -0.015163 0.016942 -0.007935 0.011142 -0.063214 -0.027771 -0.005235 0.033005 11.110375 7.451087 -1.375819 1.957430 7.380275 2.731467 18.499764 0.000600 246 C 2.866308 27.430885 4.747034 -0.097333 33.463091 0.41374629E+03 0.96002398E+04 9.039496 6.797817 0.068676 1.993933 0.999621 28.871253 82.254232 0.630263 0.418828 -1.063469 -0.025971 -0.010930 0.030168 0.041280 -0.016673 -0.011141 0.016352 -0.001593 -0.051474 -0.025298 -0.007622 0.032921 11.072904 7.243102 -1.665472 2.434959 7.593451 2.483469 18.382160 -0.000572 247 C 3.147142 27.709089 6.076555 -0.141641 33.152825 0.39277945E+03 0.90024373E+04 8.950740 6.583290 0.120031 2.011669 0.999788 28.862491 81.916203 0.645842 0.413779 -1.065938 -0.016760 -0.015053 -0.027026 0.035184 -0.014270 0.022153 -0.009172 0.020258 -0.049418 -0.027433 -0.009092 0.036525 11.166969 6.974987 -1.539920 1.577790 7.400148 3.572468 19.125773 0.000083 248 C 3.992643 15.119639 5.915489 -0.155590 35.802112 0.43111401E+03 0.10176104E+05 9.620122 7.040502 -0.061644 1.951814 0.999399 30.082336 88.399330 0.601825 0.431168 -1.048565 0.002180 0.012080 -0.028532 0.031060 -0.000959 0.033352 -0.008406 -0.062481 -0.071127 -0.055276 0.010612 0.044665 12.032935 12.696274 -0.004418 -4.982607 5.405234 0.834788 17.997296 0.000379 249 C 3.230093 14.850221 3.666432 -0.168890 36.514088 0.47883634E+03 0.11603432E+05 9.735169 7.417295 -0.169256 1.899428 0.999530 31.282912 93.150700 0.586640 0.430859 -1.048726 -0.010576 0.039805 0.017113 0.044600 -0.011091 -0.015331 -0.016341 -0.075402 0.036805 -0.050502 0.009553 0.040950 11.697116 17.402470 0.288172 0.519488 5.398357 0.350124 12.290520 0.000926 250 C 1.924864 14.800437 4.105701 -0.009896 39.585638 0.41789713E+03 0.96526502E+04 10.030695 6.737901 0.019326 2.010883 0.999337 26.855456 74.603970 0.650905 0.407391 -1.078414 0.029227 0.031395 0.028247 0.051359 -0.002711 -0.011256 -0.005487 -0.007518 -0.011063 -0.015718 0.006070 0.009648 13.523444 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7.170767 16.537014 17.397981 0.062295 27.461576 0.36400203E+03 0.82266678E+04 8.217245 6.594970 -0.171990 1.981476 0.996815 26.130653 74.856420 0.604829 0.448077 -1.039719 -0.013396 0.007104 0.001632 0.015251 0.016767 0.014412 -0.012289 0.002896 0.008721 -0.029297 0.012514 0.016784 9.719588 9.480686 -0.541192 -0.628666 10.277708 4.839189 9.400371 -0.000074 306 C 4.786174 16.610225 17.714255 0.059260 27.061652 0.34725258E+03 0.77047287E+04 7.958723 6.301094 0.328974 2.140993 0.999208 25.513831 70.859501 0.643838 0.428763 -1.058262 0.009980 0.009147 -0.009384 0.016472 -0.017959 -0.011888 -0.010870 -0.025410 0.027924 -0.032490 0.012157 0.020333 9.367456 9.917370 1.285343 0.863592 9.446710 4.728543 8.738288 -0.000144 307 C 2.687413 3.657647 11.690412 -0.159988 31.657456 0.42517703E+03 0.99553104E+04 8.805217 6.947653 0.195806 2.054159 0.998455 28.898493 83.316563 0.614445 0.425733 -1.056748 -0.012312 -0.014683 0.009782 0.021514 -0.000463 0.005422 0.017157 0.001178 -0.011981 -0.019556 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3.634854 6.263976 3.247662 -0.170566 36.386375 0.43778420E+03 0.10360914E+05 9.624014 7.012556 0.003431 1.969569 0.999348 30.203709 88.527576 0.614390 0.421234 -1.055952 -0.001281 0.018715 -0.000535 0.018767 -0.000913 -0.005628 0.011397 0.066502 -0.000935 -0.036677 0.002239 0.034438 11.543207 4.570845 0.162260 0.309857 16.496459 1.414917 13.562318 0.002422 325 C 3.624860 5.965273 4.632824 0.189095 39.521904 0.37656736E+03 0.85411240E+04 10.237728 6.546539 0.021735 2.014351 0.999541 26.063231 73.606700 0.632735 0.426788 -1.057629 0.000846 0.051074 0.024891 0.056823 -0.000532 -0.000704 -0.005141 0.003591 -0.000416 -0.006226 0.001942 0.004284 13.693192 4.782857 -0.330493 0.086594 23.328366 -3.663870 12.968353 0.000144 326 C 4.982059 10.706450 3.089525 -0.169379 30.601031 0.41112612E+03 0.95344469E+04 8.548663 6.792482 0.229309 2.060619 0.999234 28.781410 82.262285 0.627585 0.420836 -1.061068 0.017255 0.018159 -0.005383 0.025622 -0.004900 0.009508 0.022543 -0.027140 -0.002934 -0.025949 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0.29297902E+03 0.60791030E+04 6.582136 5.409933 0.310427 2.224347 0.999050 21.033208 52.139139 0.787997 0.374609 -1.121785 -0.006326 0.037280 -0.029005 0.047657 0.002925 0.012532 -0.077549 0.029815 0.010980 -0.085866 0.013234 0.072632 7.703559 8.048930 -0.428133 0.630200 7.149657 -3.785875 7.912089 -0.000039 409 N 6.401221 22.168442 23.928447 -0.365173 53.553211 0.62338780E+03 0.15831168E+05 11.933642 8.118134 -0.301248 1.885885 0.998874 31.096912 89.064165 0.608367 0.396447 -1.091407 -0.004741 0.006352 0.085252 0.085620 -0.002675 0.002489 -0.011732 -0.098707 -0.072093 -0.037792 -0.025248 0.063040 15.380983 5.520336 0.010813 -0.171871 22.828164 -0.528221 17.794449 0.062822 410 N 5.937495 17.163704 27.814513 0.175942 22.738148 0.29297904E+03 0.60791035E+04 6.582136 5.409933 0.310427 2.224347 0.999050 21.033209 52.139140 0.787997 0.374609 -1.121786 -0.006326 -0.037280 0.029005 0.047657 -0.002925 -0.012532 -0.077549 0.029815 0.010979 -0.085866 0.013234 0.072632 7.703559 8.048931 0.428132 -0.630200 7.149657 -3.785875 7.912089 -0.000040 411 N 6.401221 23.928447 21.758458 -0.365173 53.553205 0.62338773E+03 0.15831165E+05 11.933641 8.118134 -0.301248 1.885885 0.998874 31.096910 89.064156 0.608368 0.396447 -1.091407 -0.004741 0.085252 -0.006352 0.085620 0.002489 0.002675 0.011731 -0.013307 0.184107 -0.037791 -0.025249 0.063040 15.380981 5.520335 -0.171871 -0.010813 17.794448 0.528221 22.828161 0.062822 412 N 5.937495 27.814513 26.763196 0.175942 22.738146 0.29297901E+03 0.60791027E+04 6.582135 5.409933 0.310428 2.224347 0.999050 21.033208 52.139136 0.787997 0.374609 -1.121786 -0.006326 0.029005 0.037280 0.047657 -0.012532 0.002925 0.077549 0.009418 -0.050213 -0.085866 0.013234 0.072632 7.703558 8.048929 -0.630201 -0.428133 7.912088 3.785875 7.149656 -0.000040 413 N 6.401221 19.998453 22.168442 -0.365173 53.553212 0.62338781E+03 0.15831168E+05 11.933642 8.118135 -0.301248 1.885885 0.998874 31.096912 89.064167 0.608367 0.396447 -1.091407 -0.004741 -0.085252 0.006352 0.085619 -0.002489 -0.002675 0.011731 -0.013307 0.184107 -0.037791 -0.025249 0.063040 15.380983 5.520336 0.171871 0.010813 17.794450 0.528220 22.828164 0.062822 414 N 5.937495 16.112387 17.163704 0.175942 22.738142 0.29297896E+03 0.60791014E+04 6.582134 5.409932 0.310428 2.224348 0.999050 21.033206 52.139130 0.787997 0.374609 -1.121785 -0.006326 -0.029005 -0.037281 0.047657 0.012532 -0.002925 0.077549 0.009418 -0.050213 -0.085866 0.013234 0.072632 7.703557 8.048928 0.630200 0.428132 7.912087 3.785874 7.149656 -0.000040 415 N 3.592879 7.526142 9.286147 -0.365164 53.552257 0.62337541E+03 0.15830768E+05 11.933484 8.118039 -0.301237 1.885892 0.998874 31.096605 89.062915 0.608373 0.396446 -1.091409 0.004741 0.006352 0.085251 0.085618 0.002675 -0.002488 -0.011731 -0.098710 -0.072090 -0.037793 -0.025248 0.063041 15.380766 5.520272 -0.010813 0.171870 22.827794 -0.528208 17.794230 0.062814 416 N 4.056605 2.521404 13.172213 0.175941 22.738142 0.29297896E+03 0.60791012E+04 6.582133 5.409931 0.310429 2.224348 0.999050 21.033208 52.139129 0.787998 0.374609 -1.121786 0.006326 -0.037280 0.029005 0.047657 0.002925 0.012532 -0.077549 0.029815 0.010980 -0.085866 0.013234 0.072632 7.703555 8.048926 -0.428132 0.630200 7.149654 -3.785873 7.912086 -0.000039 417 N 3.592879 7.116158 5.356153 -0.365163 53.552254 0.62337536E+03 0.15830766E+05 11.933484 8.118039 -0.301237 1.885892 0.998874 31.096603 89.062912 0.608373 0.396446 -1.091409 0.004741 -0.006352 -0.085251 0.085618 -0.002675 0.002488 -0.011732 -0.098710 -0.072090 -0.037793 -0.025248 0.063041 15.380766 5.520272 0.010813 -0.171869 22.827795 -0.528207 17.794230 0.062815 418 N 4.056605 12.120896 1.470087 0.175941 22.738149 0.29297906E+03 0.60791038E+04 6.582134 5.409932 0.310428 2.224347 0.999050 21.033212 52.139141 0.787998 0.374609 -1.121786 0.006326 0.037280 -0.029005 0.047657 -0.002925 -0.012532 -0.077549 0.029815 0.010980 -0.085866 0.013234 0.072632 7.703557 8.048927 0.428133 -0.630200 7.149656 -3.785874 7.912087 -0.000040 419 N 3.592879 5.356153 7.526142 -0.365163 53.552243 0.62337523E+03 0.15830762E+05 11.933482 8.118038 -0.301236 1.885892 0.998874 31.096601 89.062896 0.608373 0.396446 -1.091409 0.004741 -0.085251 0.006352 0.085618 0.002488 0.002675 0.011732 -0.013310 0.184110 -0.037793 -0.025248 0.063041 15.380762 5.520271 -0.171870 -0.010812 17.794224 0.528207 22.827790 0.062814 420 N 4.056605 1.470087 2.521404 0.175941 22.738145 0.29297900E+03 0.60791021E+04 6.582133 5.409931 0.310429 2.224348 0.999050 21.033210 52.139132 0.787998 0.374609 -1.121786 0.006326 -0.029005 -0.037280 0.047657 -0.012532 0.002925 0.077549 0.009418 -0.050213 -0.085866 0.013234 0.072632 7.703555 8.048925 -0.630200 -0.428132 7.912086 3.785873 7.149654 -0.000039 421 N 3.592879 9.286147 7.116158 -0.365164 53.552260 0.62337543E+03 0.15830768E+05 11.933486 8.118040 -0.301237 1.885892 0.998874 31.096605 89.062920 0.608373 0.396446 -1.091409 0.004741 0.085251 -0.006352 0.085618 -0.002488 -0.002675 0.011732 -0.013310 0.184109 -0.037793 -0.025247 0.063041 15.380768 5.520273 0.171870 0.010813 17.794231 0.528208 22.827799 0.062814 422 N 4.056605 13.172213 12.120896 0.175941 22.738145 0.29297901E+03 0.60791024E+04 6.582133 5.409931 0.310429 2.224348 0.999050 21.033210 52.139134 0.787998 0.374609 -1.121786 0.006326 0.029005 0.037280 0.047657 0.012532 -0.002925 0.077549 0.009418 -0.050213 -0.085866 0.013234 0.072632 7.703556 8.048926 0.630200 0.428132 7.912086 3.785874 7.149654 -0.000039 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.997863 The total net atomic charge of the unit cell is -0.000009 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= 699188 The rms potential error without charges in kcal/mol is= 10.93617 The rms potential error with partial charges in kcal/mol is= 4.19021 The RRMSE value at monopole order= 0.38315 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.19328 The RRMSE value at monopole order with cloud penetration is= 0.38343 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36749 The RRMSE value at dipole order= 0.03360 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35404 The RRMSE value at dipole order with cloud penetration= 0.03237 ****************************************************** 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.