92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.535000 0.000000 0.000000 }, { -1.214907 10.395247 0.000000 }, { 0.000000 0.000000 21.513000 }] Mn 3.903055 6.937892 16.401296 1.039761 Mn 6.184538 3.457355 5.644796 1.039761 Mn 2.417038 3.457355 5.111704 1.039764 Mn 0.135555 6.937892 15.868204 1.039758 H 4.546446 9.653026 13.454230 0.123888 H 6.257784 0.374229 11.513758 0.117598 H 3.973019 4.450205 12.329100 0.121270 H -0.279548 6.698697 12.899195 0.118549 H 4.783537 3.717340 10.330543 0.120171 H 0.758533 9.157173 12.236594 0.122530 H 5.541147 0.742221 2.697730 0.123887 H 3.829809 10.021018 0.757258 0.117598 H 6.114574 5.945042 1.572600 0.121270 H 2.832141 3.696550 2.142695 0.118548 H 5.304056 6.677907 21.087043 0.120171 H 1.794060 1.238074 1.480094 0.122530 H 1.773647 0.742221 8.058770 0.123887 H 0.062309 10.021018 9.999242 0.117598 H 2.347074 5.945042 9.183900 0.121269 H 6.599641 3.696550 8.613805 0.118548 H 1.536556 6.677907 11.182457 0.120171 H 5.561560 1.238074 9.276406 0.122530 H 0.778946 9.653026 18.815270 0.123887 H 2.490284 0.374229 20.755742 0.117598 H 0.205519 4.450205 19.940400 0.121271 H 3.487952 6.698697 19.370305 0.118549 H 1.016037 3.717340 0.425957 0.120171 H 4.526033 9.157173 20.032906 0.122530 C 3.886385 9.781927 12.810776 -0.110546 C 5.562684 5.638382 12.841970 -0.027807 C 5.011406 6.061469 14.153618 0.594927 C 5.396763 0.049897 11.646708 -0.149554 C 2.576126 9.291272 13.034512 -0.028135 C 4.421767 0.249486 10.650656 0.086165 C 4.806401 4.740233 12.035878 -0.103950 C 6.770709 6.094733 12.384389 -0.169759 C 5.289937 4.303632 10.844488 -0.131645 C -0.241185 5.661252 11.140507 0.090738 C 1.618532 9.477347 12.082131 -0.167447 C 2.272704 8.554249 14.314965 0.623503 C 6.201208 0.613320 2.054276 -0.110543 C 4.524909 4.756865 2.085470 -0.027805 C 5.076187 4.333778 3.397118 0.594927 C 4.690830 10.345350 0.890208 -0.149554 C -0.023533 1.103975 2.278012 -0.028133 C 5.665826 10.145761 21.407156 0.086165 C 5.281192 5.655014 1.279378 -0.103948 C 3.316884 4.300514 1.627889 -0.169757 C 4.797656 6.091615 0.087988 -0.131647 C 2.793778 4.733995 0.384007 0.090739 C 0.934061 0.917900 1.325631 -0.167446 C 0.279889 1.840998 3.558465 0.623503 C 2.433708 0.613320 8.702224 -0.110543 C 0.757409 4.756865 8.671030 -0.027805 C 1.308687 4.333778 7.359382 0.594926 C 0.923330 10.345350 9.866292 -0.149554 C 3.743967 1.103975 8.478488 -0.028133 C 1.898326 10.145761 10.862344 0.086165 C 1.513692 5.655014 9.477122 -0.103948 C -0.450616 4.300514 9.128611 -0.169757 C 1.030156 6.091615 10.668512 -0.131647 C 6.561278 4.733995 10.372493 0.090739 C 4.701561 0.917900 9.430869 -0.167447 C 4.047389 1.840998 7.198035 0.623503 C 0.118885 9.781927 19.458724 -0.110546 C 1.795184 5.638382 19.427530 -0.027807 C 1.243906 6.061469 18.115882 0.594927 C 1.629263 0.049897 20.622792 -0.149554 C 6.343626 9.291272 19.234988 -0.028135 C 0.654267 0.249486 0.105844 0.086165 C 1.038901 4.740233 20.233622 -0.103951 C 3.003209 6.094733 19.885111 -0.169758 C 1.522437 4.303632 21.425012 -0.131645 C 3.526315 5.661252 21.128993 0.090738 C 5.386032 9.477347 20.187369 -0.167447 C 6.040204 8.554249 17.954535 0.623504 O 5.729713 6.730091 14.979932 -0.606497 O 3.835302 5.763957 14.445764 -0.535511 O 3.161236 8.514227 15.189684 -0.552848 O 1.123280 8.047792 14.412204 -0.575405 O 4.357880 3.665156 4.223432 -0.606496 O 6.252291 4.631290 3.689264 -0.535512 O 6.926357 1.881020 4.433184 -0.552848 O 1.429313 2.347455 3.655704 -0.575406 O 0.590380 3.665156 6.533068 -0.606495 O 2.484791 4.631290 7.067236 -0.535512 O 3.158857 1.881020 6.323316 -0.552848 O 5.196813 2.347455 7.100796 -0.575406 O 1.962213 6.730091 17.289568 -0.606497 O 0.067802 5.763957 17.823736 -0.535511 O -0.606264 8.514227 17.079816 -0.552847 O 4.890780 8.047792 17.857296 -0.575406 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 3.903055 6.937892 16.401296 1.039761 161.041186 0.35739000E+04 0.13316676E+06 23.270122 18.960682 0.110081 1.832266 0.999985 53.280955 155.367659 0.435769 0.377222 -1.165417 -0.027834 0.037708 0.018628 0.050435 -0.014435 -0.031844 -0.021949 -0.124237 -0.051005 -0.075854 -0.000339 0.076193 28.050802 31.184169 -0.105117 -3.891689 16.179179 1.693453 36.789057 4.749427 2 Mn 6.184538 3.457355 5.644796 1.039761 161.041651 0.35739110E+04 0.13316727E+06 23.270165 18.960709 0.110078 1.832264 0.999985 53.281036 155.367983 0.435768 0.377222 -1.165417 0.027834 -0.037709 0.018627 0.050435 -0.014435 0.031844 0.021948 -0.124236 -0.051003 -0.075854 -0.000338 0.076192 28.050860 31.184259 -0.105117 3.891704 16.179204 -1.693458 36.789116 4.749425 3 Mn 2.417038 3.457355 5.111704 1.039764 161.041609 0.35739095E+04 0.13316720E+06 23.270155 18.960701 0.110081 1.832265 0.999985 53.281042 155.367969 0.435769 0.377222 -1.165417 0.027835 -0.037710 -0.018626 0.050436 -0.014434 -0.031844 -0.021947 -0.124235 -0.051002 -0.075853 -0.000338 0.076191 28.050849 31.184241 -0.105116 -3.891699 16.179199 1.693458 36.789106 4.749424 4 Mn 0.135555 6.937892 15.868204 1.039758 161.041226 0.35739013E+04 0.13316682E+06 23.270132 18.960690 0.110077 1.832265 0.999985 53.280947 155.367668 0.435768 0.377222 -1.165417 -0.027834 0.037708 -0.018629 0.050434 -0.014435 0.031844 0.021949 -0.124239 -0.051006 -0.075855 -0.000339 0.076194 28.050813 31.184188 -0.105117 3.891694 16.179184 -1.693451 36.789068 4.749427 5 H 4.546446 9.653026 13.454230 0.123888 1.107752 0.79567501E+01 0.77246324E+02 1.712938 1.608556 -0.893222 2.463084 0.999088 3.265467 8.804362 0.517364 1.219461 -0.724600 0.031605 -0.003452 0.027444 0.041999 0.004426 0.009884 -0.004151 0.025853 -0.008419 -0.015521 -0.003502 0.019023 1.760691 1.884216 -0.109476 0.424689 1.468950 -0.222952 1.928907 -0.000270 6 H 6.257784 0.374229 11.513758 0.117598 1.084674 0.77673295E+01 0.74835904E+02 1.675765 1.578629 -0.807423 2.499054 0.999522 3.256533 8.701806 0.528382 1.203149 -0.728196 0.033270 0.013049 -0.001753 0.035781 0.006412 0.006256 -0.009964 0.021768 0.013420 -0.020107 0.006927 0.013180 1.712440 2.204032 0.277933 -0.106562 1.511264 -0.128129 1.422024 0.000018 7 H 3.973019 4.450205 12.329100 0.121270 1.142183 0.84639161E+01 0.83352788E+02 1.739799 1.653432 -0.971345 2.424710 0.998441 3.314226 8.965975 0.513481 1.211247 -0.726665 -0.037262 -0.015112 0.010815 0.041639 0.015051 -0.002194 0.004636 0.011574 -0.011215 -0.016300 -0.001726 0.018026 1.764141 2.178962 0.224844 -0.253643 1.530667 0.022855 1.582795 -0.000134 8 H -0.279548 6.698697 12.899195 0.118549 1.037686 0.73864641E+01 0.72044927E+02 1.760851 1.636679 -1.397272 2.212331 0.993342 3.855579 11.242017 0.461762 1.359946 -0.688906 0.016651 0.024960 0.014890 0.033496 0.002446 -0.005467 0.004962 0.003780 -0.007099 -0.009292 0.002773 0.006519 1.830151 1.790095 0.380452 0.200309 1.827627 0.411270 1.872731 0.000883 9 H 4.783537 3.717340 10.330543 0.120171 0.996498 0.70144629E+01 0.67059958E+02 1.687167 1.577617 -0.961567 2.429104 0.998061 3.478244 9.810265 0.481501 1.330577 -0.697619 -0.022372 -0.021438 -0.019419 0.036567 0.008315 -0.005505 0.006718 0.017710 0.011389 -0.017324 0.005716 0.011609 1.745468 1.694113 0.353430 0.238979 1.868312 0.413675 1.673978 -0.000050 10 H 0.758533 9.157173 12.236594 0.122530 1.046841 0.76108738E+01 0.73874814E+02 1.708264 1.616753 -1.017563 2.401403 0.997810 3.469995 9.694847 0.489960 1.287905 -0.707008 -0.034627 -0.011839 0.007098 0.037277 0.004210 0.001366 -0.001695 0.021897 -0.011976 -0.010319 -0.003468 0.013787 1.749005 2.087300 0.302877 -0.104659 1.610098 -0.159102 1.549618 -0.000197 11 H 5.541147 0.742221 2.697730 0.123887 1.107760 0.79568173E+01 0.77247139E+02 1.712946 1.608563 -0.893232 2.463078 0.999088 3.265480 8.804406 0.517363 1.219461 -0.724600 -0.031604 0.003452 0.027444 0.041999 0.004426 -0.009884 0.004151 0.025853 -0.008419 -0.015521 -0.003502 0.019023 1.760699 1.884224 -0.109476 -0.424691 1.468956 0.222954 1.928916 -0.000271 12 H 3.829809 10.021018 0.757258 0.117598 1.084680 0.77673851E+01 0.74836586E+02 1.675772 1.578635 -0.807428 2.499051 0.999522 3.256545 8.701851 0.528381 1.203150 -0.728195 -0.033270 -0.013049 -0.001753 0.035781 0.006412 -0.006256 0.009964 0.021768 0.013420 -0.020107 0.006927 0.013180 1.712447 2.204042 0.277934 0.106562 1.511270 0.128130 1.422029 0.000017 13 H 6.114574 5.945042 1.572600 0.121270 1.142188 0.84639640E+01 0.83353371E+02 1.739804 1.653436 -0.971352 2.424706 0.998441 3.314235 8.966003 0.513481 1.211245 -0.726665 0.037262 0.015112 0.010815 0.041639 0.015051 0.002194 -0.004636 0.011574 -0.011215 -0.016300 -0.001725 0.018026 1.764146 2.178968 0.224845 0.253644 1.530670 -0.022855 1.582799 -0.000135 14 H 2.832141 3.696550 2.142695 0.118548 1.037691 0.73865120E+01 0.72045529E+02 1.760858 1.636685 -1.397281 2.212326 0.993342 3.855595 11.242083 0.461760 1.359947 -0.688906 -0.016651 -0.024961 0.014890 0.033496 0.002446 0.005467 -0.004962 0.003780 -0.007099 -0.009292 0.002773 0.006519 1.830159 1.790103 0.380454 -0.200310 1.827635 -0.411273 1.872739 0.000884 15 H 5.304056 6.677907 21.087043 0.120171 0.996498 0.70144628E+01 0.67059954E+02 1.687167 1.577617 -0.961565 2.429105 0.998061 3.478244 9.810263 0.481501 1.330577 -0.697619 0.022372 0.021438 -0.019419 0.036567 0.008315 0.005505 -0.006718 0.017710 0.011389 -0.017324 0.005716 0.011609 1.745467 1.694113 0.353429 -0.238979 1.868312 -0.413674 1.673977 -0.000051 16 H 1.794060 1.238074 1.480094 0.122530 1.046843 0.76108933E+01 0.73875054E+02 1.708266 1.616755 -1.017565 2.401402 0.997810 3.470001 9.694869 0.489959 1.287905 -0.707008 0.034627 0.011839 0.007098 0.037277 0.004210 -0.001366 0.001695 0.021897 -0.011976 -0.010319 -0.003468 0.013787 1.749008 2.087303 0.302877 0.104659 1.610100 0.159103 1.549620 -0.000196 17 H 1.773647 0.742221 8.058770 0.123887 1.107761 0.79568242E+01 0.77247229E+02 1.712947 1.608564 -0.893232 2.463078 0.999088 3.265481 8.804412 0.517362 1.219461 -0.724600 -0.031604 0.003452 -0.027444 0.041999 0.004426 0.009884 -0.004152 0.025853 -0.008419 -0.015521 -0.003502 0.019023 1.760700 1.884226 -0.109477 0.424692 1.468957 -0.222954 1.928918 -0.000271 18 H 0.062309 10.021018 9.999242 0.117598 1.084677 0.77673560E+01 0.74836228E+02 1.675768 1.578631 -0.807424 2.499052 0.999522 3.256539 8.701828 0.528382 1.203149 -0.728196 -0.033270 -0.013049 0.001753 0.035781 0.006412 0.006256 -0.009964 0.021768 0.013420 -0.020107 0.006927 0.013180 1.712443 2.204036 0.277933 -0.106562 1.511266 -0.128129 1.422026 0.000017 19 H 2.347074 5.945042 9.183900 0.121269 1.142190 0.84639799E+01 0.83353564E+02 1.739805 1.653437 -0.971353 2.424705 0.998441 3.314238 8.966012 0.513481 1.211245 -0.726665 0.037262 0.015112 -0.010815 0.041639 0.015051 -0.002194 0.004636 0.011574 -0.011215 -0.016300 -0.001726 0.018026 1.764147 2.178970 0.224845 -0.253644 1.530672 0.022855 1.582800 -0.000135 20 H 6.599641 3.696550 8.613805 0.118548 1.037691 0.73865094E+01 0.72045487E+02 1.760857 1.636684 -1.397280 2.212327 0.993342 3.855593 11.242071 0.461761 1.359946 -0.688906 -0.016650 -0.024960 -0.014890 0.033496 0.002446 -0.005467 0.004962 0.003780 -0.007099 -0.009292 0.002773 0.006519 1.830158 1.790102 0.380454 0.200310 1.827633 0.411272 1.872738 0.000883 21 H 1.536556 6.677907 11.182457 0.120171 0.996499 0.70144711E+01 0.67060050E+02 1.687168 1.577617 -0.961567 2.429104 0.998061 3.478246 9.810269 0.481501 1.330576 -0.697619 0.022372 0.021438 0.019419 0.036567 0.008315 -0.005505 0.006718 0.017710 0.011389 -0.017324 0.005716 0.011609 1.745468 1.694114 0.353429 0.238979 1.868313 0.413675 1.673978 -0.000050 22 H 5.561560 1.238074 9.276406 0.122530 1.046843 0.76108966E+01 0.73875090E+02 1.708266 1.616755 -1.017566 2.401402 0.997810 3.470001 9.694867 0.489960 1.287905 -0.707008 0.034627 0.011839 -0.007098 0.037277 0.004210 0.001366 -0.001695 0.021897 -0.011976 -0.010319 -0.003468 0.013787 1.749008 2.087303 0.302877 -0.104659 1.610100 -0.159103 1.549620 -0.000196 23 H 0.778946 9.653026 18.815270 0.123887 1.107755 0.79567740E+01 0.77246618E+02 1.712941 1.608559 -0.893225 2.463083 0.999088 3.265472 8.804380 0.517363 1.219462 -0.724600 0.031605 -0.003452 -0.027444 0.041999 0.004426 -0.009884 0.004151 0.025853 -0.008419 -0.015521 -0.003502 0.019023 1.760694 1.884219 -0.109476 -0.424690 1.468952 0.222953 1.928911 -0.000271 24 H 2.490284 0.374229 20.755742 0.117598 1.084679 0.77673719E+01 0.74836424E+02 1.675770 1.578633 -0.807428 2.499051 0.999522 3.256542 8.701840 0.528381 1.203150 -0.728195 0.033270 0.013049 0.001753 0.035781 0.006412 -0.006256 0.009964 0.021768 0.013421 -0.020107 0.006927 0.013180 1.712445 2.204040 0.277934 0.106562 1.511268 0.128129 1.422028 0.000018 25 H 0.205519 4.450205 19.940400 0.121271 1.142181 0.84639039E+01 0.83352637E+02 1.739798 1.653431 -0.971344 2.424711 0.998441 3.314224 8.965968 0.513482 1.211246 -0.726665 -0.037262 -0.015112 -0.010815 0.041639 0.015051 0.002194 -0.004636 0.011574 -0.011215 -0.016300 -0.001726 0.018026 1.764140 2.178960 0.224844 0.253642 1.530666 -0.022855 1.582794 -0.000134 26 H 3.487952 6.698697 19.370305 0.118549 1.037686 0.73864624E+01 0.72044910E+02 1.760851 1.636679 -1.397273 2.212331 0.993342 3.855579 11.242019 0.461761 1.359946 -0.688906 0.016651 0.024961 -0.014890 0.033496 0.002446 0.005467 -0.004962 0.003780 -0.007099 -0.009292 0.002773 0.006519 1.830151 1.790095 0.380452 -0.200309 1.827627 -0.411270 1.872732 0.000883 27 H 1.016037 3.717340 0.425957 0.120171 0.996499 0.70144729E+01 0.67060079E+02 1.687169 1.577618 -0.961569 2.429103 0.998061 3.478247 9.810276 0.481501 1.330577 -0.697619 -0.022372 -0.021438 0.019419 0.036567 0.008315 0.005505 -0.006718 0.017710 0.011389 -0.017324 0.005716 0.011609 1.745469 1.694115 0.353430 -0.238979 1.868314 -0.413675 1.673979 -0.000050 28 H 4.526033 9.157173 20.032906 0.122530 1.046841 0.76108796E+01 0.73874883E+02 1.708264 1.616753 -1.017563 2.401403 0.997810 3.469997 9.694853 0.489960 1.287905 -0.707008 -0.034627 -0.011839 -0.007098 0.037277 0.004210 -0.001366 0.001695 0.021897 -0.011976 -0.010319 -0.003468 0.013787 1.749006 2.087301 0.302877 0.104659 1.610099 0.159102 1.549618 -0.000196 29 C 3.886385 9.781927 12.810776 -0.110546 33.098798 0.42938608E+03 0.10073253E+05 8.969593 6.939889 0.041068 1.980848 0.999644 29.411059 84.727596 0.620720 0.420619 -1.060514 -0.024720 0.002895 -0.005915 0.025582 -0.003689 0.024191 0.007382 0.033630 -0.020009 -0.026235 -0.008171 0.034406 10.163762 10.115122 1.667301 -0.250499 8.236965 -4.701877 12.139200 0.000908 30 C 5.562684 5.638382 12.841970 -0.027807 38.801805 0.43839077E+03 0.10249806E+05 9.894351 6.925107 0.042144 2.016476 0.999301 27.288692 76.314819 0.638600 0.410226 -1.076350 0.000479 -0.018986 -0.046993 0.050686 0.004168 0.002158 0.003740 0.002669 -0.029699 -0.010935 0.000817 0.010118 12.341014 11.603109 1.140367 -3.950150 8.678075 5.045300 16.741857 -0.001890 31 C 5.011406 6.061469 14.153618 0.594927 25.194651 0.25761108E+03 0.53751965E+04 7.970022 5.705097 -0.077827 2.027249 0.999520 22.520441 63.328884 0.619560 0.473797 -1.018618 -0.018462 0.035472 0.053883 0.067100 -0.023153 0.040797 -0.051599 -0.122786 -0.159100 -0.090197 -0.023018 0.113215 9.780818 9.651556 0.215295 -2.165934 6.215117 3.782235 13.475780 0.015919 32 C 5.396763 0.049897 11.646708 -0.149554 34.211230 0.43093971E+03 0.10094658E+05 9.066271 6.878669 0.152966 2.014271 0.999792 29.473722 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32.700121 0.42244346E+03 0.98798315E+04 8.931822 6.899395 0.035938 1.984110 0.999666 29.223197 84.328199 0.619784 0.422556 -1.058250 0.019963 0.015706 0.004591 0.025813 0.018724 0.001449 -0.009665 0.013386 -0.048649 -0.023245 -0.005196 0.028442 10.131439 9.425661 1.346778 -1.517157 8.473239 4.530490 12.495418 0.000932 36 C 6.770709 6.094733 12.384389 -0.169759 39.364881 0.48393012E+03 0.11751348E+05 10.241926 7.487212 -0.131315 1.920251 0.999161 30.966764 92.136813 0.580647 0.434399 -1.047169 -0.004591 -0.004260 -0.021947 0.022823 -0.005169 0.025010 -0.001978 -0.027451 -0.083680 -0.042538 0.012845 0.029693 12.168613 13.004819 1.282127 -4.944969 8.210601 3.618707 15.290419 0.004864 37 C 5.289937 4.303632 10.844488 -0.131645 34.165544 0.43492447E+03 0.10229343E+05 9.150999 6.970938 0.198513 2.040788 0.999701 29.151586 83.911213 0.621545 0.418986 -1.062228 0.007322 0.011283 0.003064 0.013795 0.010863 0.011502 0.008824 -0.003411 -0.005181 -0.012987 -0.007888 0.020874 10.423231 11.415339 1.694660 -3.009040 8.127973 3.265888 11.726382 0.000409 38 C -0.241185 5.661252 11.140507 0.090738 34.347827 0.39587160E+03 0.90523307E+04 9.239915 6.674564 -0.063665 1.998511 0.999213 26.022679 72.747920 0.634713 0.422010 -1.065246 0.007750 0.014008 0.010839 0.019333 0.001408 -0.016391 0.003760 0.021470 0.022297 -0.016366 -0.007327 0.023694 11.049182 12.110691 1.562984 -4.258045 7.789717 3.453474 13.247139 0.000811 39 C 1.618532 9.477347 12.082131 -0.167447 37.372755 0.45778425E+03 0.10930189E+05 9.780262 7.196527 0.011110 1.965574 0.999693 30.340137 88.636805 0.604676 0.424245 -1.056556 0.009579 0.013943 -0.005145 0.017682 0.005084 -0.014037 0.023140 0.016835 -0.094392 -0.045443 0.017936 0.027507 11.708342 9.789565 0.816119 1.610146 9.297619 -6.008218 16.037842 0.003648 40 C 2.272704 8.554249 14.314965 0.623503 24.685251 0.24800778E+03 0.51176802E+04 7.816057 5.594662 -0.046223 2.045120 0.999377 21.977791 61.139340 0.627169 0.473275 -1.020536 -0.024892 -0.021376 0.063214 0.071222 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2.027244 0.999520 22.520489 63.329092 0.619559 0.473798 -1.018618 0.018462 -0.035472 0.053883 0.067101 -0.023154 -0.040796 0.051600 -0.122786 -0.159100 -0.090196 -0.023019 0.113215 9.780841 9.651580 0.215294 2.165942 6.215130 -3.782246 13.475813 0.015917 44 C 4.690830 10.345350 0.890208 -0.149554 34.211348 0.43094136E+03 0.10094708E+05 9.066295 6.878684 0.152958 2.014268 0.999792 29.473791 84.184880 0.635048 0.411741 -1.068738 0.015724 0.001908 0.005197 0.016671 0.017195 0.002286 0.005668 0.046015 -0.028534 -0.025360 -0.008483 0.033843 10.358960 10.074265 0.762677 -1.352899 8.162120 4.775209 12.840496 0.000475 45 C -0.023533 1.103975 2.278012 -0.028133 38.010044 0.43789351E+03 0.10224164E+05 9.735105 6.908639 0.061379 2.021309 0.999278 27.251309 75.888366 0.641799 0.408741 -1.078498 -0.019971 -0.032249 -0.036679 0.052765 0.003048 -0.001456 -0.010760 0.012208 -0.026446 -0.016603 0.004303 0.012299 12.110538 10.695021 1.612418 -0.366353 9.120007 6.357653 16.516587 0.003081 46 C 5.665826 10.145761 21.407156 0.086165 34.511631 0.40045462E+03 0.91798341E+04 9.255929 6.707215 -0.098083 1.984170 0.999292 26.176028 73.171298 0.634252 0.421272 -1.066141 -0.011757 -0.005589 -0.002478 0.013252 -0.002409 -0.005955 0.014293 0.004103 0.058930 -0.017391 -0.008977 0.026368 11.127422 9.938849 0.863809 -1.659452 8.679645 5.787324 14.763772 0.001119 47 C 5.281192 5.655014 1.279378 -0.103948 32.700140 0.42244364E+03 0.98798373E+04 8.931825 6.899396 0.035935 1.984109 0.999666 29.223215 84.328273 0.619784 0.422556 -1.058250 -0.019963 -0.015707 0.004591 0.025813 0.018724 -0.001448 0.009665 0.013386 -0.048648 -0.023245 -0.005197 0.028442 10.131443 9.425666 1.346780 1.517157 8.473244 -4.530492 12.495420 0.000936 48 C 3.316884 4.300514 1.627889 -0.169757 39.364967 0.48393126E+03 0.11751384E+05 10.241943 7.487222 -0.131323 1.920248 0.999161 30.966814 92.137043 0.580646 0.434399 -1.047169 0.004591 0.004260 -0.021947 0.022823 -0.005169 -0.025010 0.001977 -0.027451 -0.083680 -0.042537 0.012845 0.029692 12.168635 13.004843 1.282132 4.944976 8.210616 -3.618716 15.290444 0.004870 49 C 4.797656 6.091615 0.087988 -0.131647 34.165608 0.43492544E+03 0.10229372E+05 9.151012 6.970947 0.198510 2.040787 0.999701 29.151622 83.911357 0.621544 0.418986 -1.062228 -0.007322 -0.011283 0.003064 0.013795 0.010863 -0.011502 -0.008824 -0.003411 -0.005182 -0.012987 -0.007888 0.020875 10.423246 11.415354 1.694662 3.009045 8.127986 -3.265894 11.726398 0.000405 50 C 2.793778 4.733995 0.384007 0.090739 34.347853 0.39587191E+03 0.90523402E+04 9.239921 6.674568 -0.063667 1.998510 0.999213 26.022690 72.747974 0.634712 0.422010 -1.065246 -0.007749 -0.014008 0.010839 0.019333 0.001408 0.016391 -0.003760 0.021471 0.022295 -0.016366 -0.007327 0.023693 11.049190 12.110699 1.562985 4.258049 7.789723 -3.453477 13.247149 0.000807 51 C 0.934061 0.917900 1.325631 -0.167446 37.372777 0.45778455E+03 0.10930199E+05 9.780267 7.196530 0.011107 1.965573 0.999693 30.340150 88.636871 0.604676 0.424245 -1.056556 -0.009580 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6.925109 0.042139 2.016474 0.999301 27.288700 76.314862 0.638600 0.410226 -1.076350 -0.000479 0.018986 0.046993 0.050686 0.004168 0.002158 0.003741 0.002670 -0.029699 -0.010935 0.000817 0.010118 12.341022 11.603118 1.140368 -3.950153 8.678081 5.045305 16.741867 -0.001883 55 C 1.308687 4.333778 7.359382 0.594926 25.194733 0.25761198E+03 0.53752210E+04 7.970043 5.705109 -0.077838 2.027245 0.999520 22.520498 63.329124 0.619559 0.473798 -1.018618 0.018462 -0.035472 -0.053883 0.067100 -0.023154 0.040796 -0.051599 -0.122786 -0.159100 -0.090196 -0.023018 0.113215 9.780845 9.651583 0.215294 -2.165943 6.215133 3.782248 13.475819 0.015915 56 C 0.923330 10.345350 9.866292 -0.149554 34.211317 0.43094092E+03 0.10094695E+05 9.066289 6.878681 0.152961 2.014269 0.999792 29.473770 84.184793 0.635048 0.411741 -1.068738 0.015724 0.001908 -0.005197 0.016670 0.017195 -0.002286 -0.005668 0.046015 -0.028534 -0.025359 -0.008484 0.033843 10.358954 10.074254 0.762675 1.352899 8.162115 -4.775207 12.840491 0.000480 57 C 3.743967 1.103975 8.478488 -0.028133 38.010042 0.43789352E+03 0.10224164E+05 9.735104 6.908639 0.061379 2.021309 0.999278 27.251310 75.888365 0.641799 0.408741 -1.078498 -0.019971 -0.032249 0.036679 0.052765 0.003049 0.001456 0.010760 0.012208 -0.026446 -0.016603 0.004303 0.012300 12.110536 10.695019 1.612417 0.366355 9.120005 -6.357651 16.516585 0.003084 58 C 1.898326 10.145761 10.862344 0.086165 34.511631 0.40045462E+03 0.91798340E+04 9.255928 6.707214 -0.098082 1.984170 0.999292 26.176028 73.171289 0.634253 0.421272 -1.066141 -0.011757 -0.005589 0.002478 0.013252 -0.002409 0.005955 -0.014293 0.004103 0.058930 -0.017391 -0.008977 0.026368 11.127421 9.938844 0.863809 1.659451 8.679645 -5.787326 14.763774 0.001114 59 C 1.513692 5.655014 9.477122 -0.103948 32.700137 0.42244356E+03 0.98798351E+04 8.931826 6.899396 0.035935 1.984109 0.999666 29.223213 84.328273 0.619784 0.422556 -1.058250 -0.019963 -0.015707 -0.004591 0.025813 0.018724 0.001448 -0.009665 0.013386 -0.048648 -0.023245 -0.005197 0.028441 10.131444 9.425667 1.346780 -1.517158 8.473244 4.530493 12.495422 0.000931 60 C -0.450616 4.300514 9.128611 -0.169757 39.364940 0.48393087E+03 0.11751372E+05 10.241938 7.487218 -0.131321 1.920249 0.999161 30.966799 92.136975 0.580647 0.434399 -1.047169 0.004591 0.004260 0.021947 0.022823 -0.005170 0.025010 -0.001977 -0.027451 -0.083679 -0.042537 0.012845 0.029693 12.168628 13.004836 1.282131 -4.944973 8.210612 3.618713 15.290435 0.004863 61 C 1.030156 6.091615 10.668512 -0.131647 34.165611 0.43492544E+03 0.10229373E+05 9.151012 6.970946 0.198510 2.040787 0.999701 29.151624 83.911363 0.621544 0.418986 -1.062228 -0.007322 -0.011283 -0.003064 0.013795 0.010863 0.011502 0.008825 -0.003412 -0.005182 -0.012987 -0.007888 0.020875 10.423247 11.415354 1.694661 -3.009046 8.127986 3.265894 11.726400 0.000410 62 C 6.561278 4.733995 10.372493 0.090739 34.347840 0.39587176E+03 0.90523358E+04 9.239918 6.674566 -0.063667 1.998510 0.999213 26.022684 72.747946 0.634713 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0.42938619E+03 0.10073257E+05 8.969597 6.939891 0.041066 1.980848 0.999644 29.411067 84.727643 0.620720 0.420619 -1.060514 -0.024720 0.002895 0.005915 0.025582 -0.003689 -0.024191 -0.007382 0.033630 -0.020008 -0.026235 -0.008171 0.034406 10.163768 10.115127 1.667303 0.250499 8.236970 4.701880 12.139207 0.000900 66 C 1.795184 5.638382 19.427530 -0.027807 38.801826 0.43839103E+03 0.10249813E+05 9.894355 6.925110 0.042143 2.016476 0.999301 27.288701 76.314858 0.638600 0.410226 -1.076350 0.000479 -0.018986 0.046993 0.050686 0.004168 -0.002158 -0.003740 0.002669 -0.029699 -0.010935 0.000817 0.010118 12.341019 11.603113 1.140367 3.950151 8.678079 -5.045304 16.741866 -0.001886 67 C 1.243906 6.061469 18.115882 0.594927 25.194652 0.25761107E+03 0.53751963E+04 7.970024 5.705097 -0.077828 2.027249 0.999520 22.520439 63.328882 0.619560 0.473798 -1.018618 -0.018462 0.035472 -0.053883 0.067100 -0.023153 -0.040796 0.051599 -0.122786 -0.159100 -0.090197 -0.023018 0.113215 9.780819 9.651557 0.215295 2.165934 6.215118 -3.782236 13.475783 0.015918 68 C 1.629263 0.049897 20.622792 -0.149554 34.211280 0.43094036E+03 0.10094678E+05 9.066281 6.878675 0.152961 2.014269 0.999792 29.473752 84.184720 0.635049 0.411741 -1.068738 -0.015724 -0.001908 -0.005197 0.016670 0.017195 0.002286 0.005668 0.046014 -0.028532 -0.025359 -0.008483 0.033842 10.358944 10.074251 0.762676 -1.352897 8.162106 4.775200 12.840476 0.000491 69 C 6.343626 9.291272 19.234988 -0.028135 38.010035 0.43789353E+03 0.10224164E+05 9.735103 6.908639 0.061383 2.021310 0.999278 27.251309 75.888357 0.641799 0.408741 -1.078498 0.019971 0.032249 0.036679 0.052765 0.003049 -0.001456 -0.010760 0.012208 -0.026446 -0.016603 0.004303 0.012300 12.110534 10.695016 1.612416 -0.366356 9.120003 6.357649 16.516584 0.003096 70 C 0.654267 0.249486 0.105844 0.086165 34.511632 0.40045464E+03 0.91798347E+04 9.255929 6.707215 -0.098083 1.984169 0.999292 26.176028 73.171297 0.634252 0.421272 -1.066141 0.011757 0.005589 0.002478 0.013252 -0.002409 -0.005955 0.014293 0.004103 0.058929 -0.017391 -0.008977 0.026368 11.127422 9.938849 0.863810 -1.659452 8.679645 5.787325 14.763772 0.001106 71 C 1.038901 4.740233 20.233622 -0.103951 32.700135 0.42244367E+03 0.98798377E+04 8.931824 6.899397 0.035939 1.984110 0.999666 29.223204 84.328224 0.619784 0.422556 -1.058250 0.019964 0.015706 -0.004591 0.025813 0.018724 -0.001449 0.009665 0.013386 -0.048649 -0.023245 -0.005197 0.028442 10.131442 9.425662 1.346778 1.517156 8.473243 -4.530493 12.495422 0.000929 72 C 3.003209 6.094733 19.885111 -0.169758 39.364880 0.48393013E+03 0.11751348E+05 10.241927 7.487212 -0.131316 1.920251 0.999161 30.966764 92.136820 0.580647 0.434399 -1.047169 -0.004591 -0.004260 0.021947 0.022823 -0.005169 -0.025010 0.001977 -0.027451 -0.083681 -0.042538 0.012845 0.029693 12.168613 13.004818 1.282127 4.944968 8.210602 -3.618708 15.290419 0.004863 73 C 1.522437 4.303632 21.425012 -0.131645 34.165558 0.43492465E+03 0.10229349E+05 9.151003 6.970940 0.198511 2.040787 0.999701 29.151595 83.911255 0.621545 0.418986 -1.062228 0.007322 0.011283 -0.003064 0.013795 0.010863 -0.011502 -0.008824 -0.003412 -0.005181 -0.012987 -0.007888 0.020874 10.423235 11.415343 1.694661 3.009041 8.127977 -3.265890 11.726385 0.000412 74 C 3.526315 5.661252 21.128993 0.090738 34.347830 0.39587163E+03 0.90523320E+04 9.239917 6.674566 -0.063666 1.998511 0.999213 26.022680 72.747933 0.634713 0.422010 -1.065246 0.007750 0.014008 -0.010839 0.019333 0.001407 0.016391 -0.003760 0.021471 0.022296 -0.016366 -0.007328 0.023694 11.049185 12.110693 1.562984 4.258045 7.789719 -3.453475 13.247142 0.000814 75 C 5.386032 9.477347 20.187369 -0.167447 37.372738 0.45778402E+03 0.10930182E+05 9.780260 7.196525 0.011110 1.965574 0.999693 30.340129 88.636779 0.604676 0.424245 -1.056556 0.009579 0.013943 0.005145 0.017682 0.005084 0.014037 -0.023140 0.016835 -0.094392 -0.045443 0.017936 0.027507 11.708338 9.789565 0.816120 -1.610145 9.297616 6.008215 16.037834 0.003639 76 C 6.040204 8.554249 17.954535 0.623504 24.685242 0.24800768E+03 0.51176775E+04 7.816055 5.594660 -0.046222 2.045121 0.999377 21.977785 61.139315 0.627169 0.473275 -1.020536 -0.024892 -0.021376 -0.063214 0.071222 -0.044214 0.015913 -0.068277 -0.056650 -0.103479 -0.074932 -0.028514 0.103446 9.537383 9.635666 1.378748 -0.548172 6.771255 3.876106 12.205228 0.018606 77 O 5.729713 6.730091 14.979932 -0.606497 45.297615 0.63083523E+03 0.15789612E+05 10.097769 7.751753 0.132736 2.080675 0.995463 28.756492 77.229691 0.685071 0.357203 -1.139969 -0.022808 0.020281 -0.056272 0.064016 0.016487 0.047217 0.004286 -0.075992 -0.028236 -0.071016 0.019783 0.051233 12.152160 13.051263 2.192008 4.058897 8.127899 4.604103 15.277317 0.069319 78 O 3.835302 5.763957 14.445764 -0.535511 29.281496 0.44504964E+03 0.10211641E+05 7.472994 6.463673 0.599863 2.247162 0.998153 26.974783 69.418687 0.758294 0.352032 -1.143847 0.009898 -0.001774 -0.035806 0.037191 -0.019057 -0.018670 -0.041117 -0.000101 -0.166760 -0.078163 0.027346 0.050817 8.184865 11.035816 0.194897 -2.435875 5.657813 0.974029 7.860966 0.032369 79 O 3.161236 8.514227 15.189684 -0.552848 33.567845 0.46916299E+03 0.10912603E+05 8.247990 6.668892 0.378372 2.185005 0.996706 26.984577 70.017926 0.740775 0.355480 -1.140567 -0.025597 0.027765 -0.009739 0.039000 -0.042978 0.031561 0.036778 0.002584 0.021241 -0.075053 0.034315 0.040739 9.626281 9.721759 -1.545919 4.550013 6.500068 -2.615830 12.657015 0.049109 80 O 1.123280 8.047792 14.412204 -0.575405 38.201629 0.52721864E+03 0.12595590E+05 8.934588 7.051832 0.436910 2.201210 0.995597 27.351729 71.364310 0.724826 0.353708 -1.144741 0.023682 0.043349 -0.005297 0.049680 0.010576 -0.023204 0.040293 0.021053 -0.119996 -0.069033 0.031295 0.037738 10.339744 13.612280 4.093362 -2.914306 7.759527 -2.306262 9.647425 0.050636 81 O 4.357880 3.665156 4.223432 -0.606496 45.297779 0.63083772E+03 0.15789690E+05 10.097791 7.751767 0.132736 2.080673 0.995463 28.756549 77.229892 0.685070 0.357203 -1.139969 0.022808 -0.020281 -0.056272 0.064016 0.016488 -0.047217 -0.004286 -0.075991 -0.028235 -0.071016 0.019783 0.051233 12.152189 13.051301 2.192015 -4.058909 8.127916 -4.604116 15.277351 0.069320 82 O 6.252291 4.631290 3.689264 -0.535512 29.281600 0.44505155E+03 0.10211696E+05 7.473012 6.463687 0.599856 2.247158 0.998153 26.974834 69.418870 0.758293 0.352032 -1.143847 -0.009898 0.001773 -0.035805 0.037190 -0.019058 0.018670 0.041117 -0.000102 -0.166760 -0.078163 0.027346 0.050817 8.184886 11.035848 0.194896 2.435884 5.657826 -0.974033 7.860984 0.032371 83 O 6.926357 1.881020 4.433184 -0.552848 33.567923 0.46916424E+03 0.10912641E+05 8.248005 6.668903 0.378364 2.185002 0.996706 26.984601 70.018033 0.740775 0.355480 -1.140567 0.025597 -0.027765 -0.009739 0.038999 -0.042978 -0.031561 -0.036778 0.002584 0.021241 -0.075053 0.034314 0.040739 9.626298 9.721781 -1.545923 -4.550023 6.500079 2.615836 12.657035 0.049110 84 O 1.429313 2.347455 3.655704 -0.575406 38.201831 0.52722176E+03 0.12595685E+05 8.934621 7.051853 0.436904 2.201207 0.995597 27.351801 71.364576 0.724825 0.353708 -1.144740 -0.023683 -0.043349 -0.005297 0.049680 0.010576 0.023204 -0.040294 0.021053 -0.119995 -0.069033 0.031295 0.037738 10.339786 13.612340 4.093382 2.914322 7.759556 2.306274 9.647463 0.050633 85 O 0.590380 3.665156 6.533068 -0.606495 45.297773 0.63083763E+03 0.15789687E+05 10.097790 7.751766 0.132739 2.080674 0.995463 28.756548 77.229887 0.685070 0.357203 -1.139969 0.022808 -0.020281 0.056272 0.064016 0.016488 0.047217 0.004286 -0.075991 -0.028235 -0.071016 0.019783 0.051233 12.152188 13.051299 2.192015 4.058909 8.127915 4.604115 15.277349 0.069319 86 O 2.484791 4.631290 7.067236 -0.535512 29.281608 0.44505170E+03 0.10211701E+05 7.473014 6.463689 0.599855 2.247158 0.998153 26.974836 69.418882 0.758293 0.352032 -1.143847 -0.009898 0.001773 0.035805 0.037190 -0.019057 -0.018671 -0.041117 -0.000102 -0.166761 -0.078163 0.027346 0.050817 8.184888 11.035850 0.194896 -2.435884 5.657827 0.974034 7.860987 0.032371 87 O 3.158857 1.881020 6.323316 -0.552848 33.567953 0.46916473E+03 0.10912655E+05 8.248011 6.668907 0.378362 2.185001 0.996706 26.984608 70.018071 0.740774 0.355480 -1.140567 0.025597 -0.027765 0.009739 0.038999 -0.042978 0.031561 0.036778 0.002584 0.021240 -0.075054 0.034314 0.040739 9.626307 9.721788 -1.545924 4.550027 6.500084 -2.615840 12.657047 0.049109 88 O 5.196813 2.347455 7.100796 -0.575406 38.201782 0.52722100E+03 0.12595661E+05 8.934611 7.051847 0.436906 2.201208 0.995597 27.351787 71.364514 0.724826 0.353708 -1.144741 -0.023683 -0.043349 0.005297 0.049680 0.010576 -0.023204 0.040293 0.021054 -0.119996 -0.069033 0.031295 0.037738 10.339774 13.612325 4.093377 -2.914317 7.759547 -2.306270 9.647450 0.050635 89 O 1.962213 6.730091 17.289568 -0.606497 45.297633 0.63083552E+03 0.15789621E+05 10.097772 7.751755 0.132736 2.080674 0.995463 28.756497 77.229713 0.685071 0.357203 -1.139969 -0.022808 0.020281 0.056272 0.064016 0.016488 -0.047217 -0.004286 -0.075992 -0.028235 -0.071017 0.019783 0.051233 12.152164 13.051266 2.192009 -4.058898 8.127902 -4.604105 15.277324 0.069318 90 O 0.067802 5.763957 17.823736 -0.535511 29.281453 0.44504885E+03 0.10211618E+05 7.472985 6.463666 0.599868 2.247163 0.998153 26.974771 69.418626 0.758294 0.352031 -1.143847 0.009898 -0.001774 0.035806 0.037191 -0.019057 0.018670 0.041117 -0.000101 -0.166760 -0.078162 0.027346 0.050816 8.184854 11.035802 0.194897 2.435871 5.657806 -0.974027 7.860954 0.032371 91 O -0.606264 8.514227 17.079816 -0.552847 33.567809 0.46916240E+03 0.10912586E+05 8.247984 6.668887 0.378373 2.185005 0.996706 26.984563 70.017872 0.740776 0.355480 -1.140567 -0.025597 0.027766 0.009739 0.039000 -0.042978 -0.031561 -0.036778 0.002584 0.021241 -0.075053 0.034314 0.040739 9.626272 9.721751 -1.545917 -4.550008 6.500062 2.615827 12.657003 0.049111 92 O 4.890780 8.047792 17.857296 -0.575406 38.201657 0.52721906E+03 0.12595603E+05 8.934593 7.051836 0.436907 2.201209 0.995597 27.351737 71.364344 0.724826 0.353708 -1.144741 0.023682 0.043349 0.005297 0.049680 0.010575 0.023204 -0.040293 0.021053 -0.119996 -0.069033 0.031295 0.037737 10.339751 13.612289 4.093365 2.914310 7.759532 2.306265 9.647433 0.050637 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000006 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= 78872 The rms potential error without charges in kcal/mol is= 3.36837 The rms potential error with partial charges in kcal/mol is= 1.52300 The RRMSE value at monopole order= 0.45215 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.53184 The RRMSE value at monopole order with cloud penetration is= 0.45477 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43379 The RRMSE value at dipole order= 0.12878 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44175 The RRMSE value at dipole order with cloud penetration= 0.13115 ****************************************************** 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.