162 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.847000 0.000000 0.000000 }, { 0.000000 14.844000 0.000000 }, { 0.000000 0.000000 15.148000 }] Mg 7.152053 3.527528 0.000000 1.421779 Mg 5.694947 11.316472 0.000000 1.421779 Mg 12.118447 10.949528 7.574000 1.421779 Mg 0.728553 3.894472 7.574000 1.421779 Mg 0.000000 7.422000 7.574000 1.426390 Mg 6.423500 0.000000 0.000000 1.426390 H 5.357199 6.903944 1.869263 0.127297 H 2.900853 8.217638 4.754957 0.145833 H 3.242583 4.286947 4.047546 0.112446 H 4.167567 9.764383 3.382548 0.350929 H 5.093835 9.273047 2.323703 0.337666 H 1.130536 9.707976 8.267778 0.454129 H 7.489801 7.940056 1.869263 0.127298 H 9.946147 6.626362 4.754957 0.145833 H 9.604417 10.557053 4.047546 0.112446 H 8.679433 5.079617 3.382548 0.350929 H 7.753164 5.570953 2.323703 0.337667 H 11.716464 5.136024 8.267778 0.454129 H 1.066301 14.325944 5.704737 0.127298 H 3.522647 0.795638 2.819043 0.145834 H 3.180917 11.708947 3.526454 0.112446 H 2.255933 2.342383 4.191452 0.350930 H 1.329664 1.851047 5.250297 0.337667 H 5.292964 2.285976 14.454222 0.454129 H 11.780699 0.518056 5.704737 0.127298 H 9.324353 14.048362 2.819043 0.145833 H 9.666083 3.135053 3.526454 0.112445 H 10.591067 12.501617 4.191452 0.350929 H 11.517335 12.992953 5.250297 0.337667 H 7.554036 12.558024 14.454222 0.454129 H 7.489801 7.940056 13.278737 0.127297 H 9.946147 6.626362 10.393043 0.145833 H 9.604417 10.557053 11.100454 0.112446 H 8.679433 5.079617 11.765452 0.350929 H 7.753164 5.570953 12.824297 0.337666 H 11.716464 5.136024 6.880222 0.454129 H 5.357199 6.903944 13.278737 0.127298 H 2.900853 8.217638 10.393043 0.145833 H 3.242583 4.286947 11.100454 0.112446 H 4.167567 9.764383 11.765452 0.350930 H 5.093835 9.273047 12.824297 0.337667 H 1.130536 9.707976 6.880222 0.454129 H 11.780699 0.518056 9.443263 0.127298 H 9.324353 14.048362 12.328957 0.145834 H 9.666083 3.135053 11.621546 0.112447 H 10.591067 12.501617 10.956548 0.350930 H 11.517335 12.992953 9.897703 0.337667 H 7.554036 12.558024 0.693778 0.454128 H 1.066301 14.325944 9.443263 0.127297 H 3.522647 0.795638 12.328957 0.145832 H 3.180917 11.708947 11.621546 0.112444 H 2.255933 2.342383 10.956548 0.350928 H 1.329664 1.851047 9.897703 0.337665 H 5.292964 2.285976 0.693778 0.454129 C 4.375688 5.428005 2.823739 0.005246 C 4.190691 7.790280 3.268938 0.350881 C 4.740543 6.731309 2.544561 -0.235793 C 4.961511 4.301940 2.012109 0.609226 C 3.281124 7.517150 4.275372 -0.196056 C 2.928217 6.211769 4.576665 -0.003011 C 3.476912 5.164821 3.848501 -0.114691 C 1.944137 5.958382 5.686105 0.662340 C 8.471312 9.415995 2.823739 0.005246 C 8.656309 7.053720 3.268938 0.350881 C 8.106457 8.112691 2.544561 -0.235794 C 7.885489 10.542060 2.012109 0.609226 C 9.565876 7.326850 4.275372 -0.196056 C 9.918783 8.632231 4.576665 -0.003010 C 9.370088 9.679179 3.848501 -0.114691 C 10.902863 8.885618 5.686105 0.662340 C 2.047812 12.850005 4.750261 0.005247 C 2.232809 0.368280 4.305062 0.350882 C 1.682957 14.153309 5.029439 -0.235795 C 1.461989 11.723940 5.561891 0.609226 C 3.142376 0.095150 3.298628 -0.196057 C 3.495283 13.633769 2.997335 -0.003009 C 2.946588 12.586821 3.725499 -0.114694 C 4.479363 13.380382 1.887895 0.662341 C 10.799188 1.993995 4.750261 0.005246 C 10.614191 14.475720 4.305062 0.350882 C 11.164043 0.690691 5.029439 -0.235793 C 11.385011 3.120060 5.561891 0.609226 C 9.704624 14.748850 3.298628 -0.196055 C 9.351717 1.210231 2.997335 -0.003011 C 9.900412 2.257179 3.725499 -0.114690 C 8.367637 1.463618 1.887895 0.662340 C 8.471312 9.415995 12.324261 0.005246 C 8.656309 7.053720 11.879062 0.350881 C 8.106457 8.112691 12.603439 -0.235794 C 7.885489 10.542060 13.135891 0.609226 C 9.565876 7.326850 10.872628 -0.196055 C 9.918783 8.632231 10.571335 -0.003011 C 9.370088 9.679179 11.299499 -0.114691 C 10.902863 8.885618 9.461895 0.662340 C 4.375688 5.428005 12.324261 0.005247 C 4.190691 7.790280 11.879062 0.350882 C 4.740543 6.731309 12.603439 -0.235794 C 4.961511 4.301940 13.135891 0.609226 C 3.281124 7.517150 10.872628 -0.196056 C 2.928217 6.211769 10.571335 -0.003010 C 3.476912 5.164821 11.299499 -0.114693 C 1.944137 5.958382 9.461895 0.662340 C 10.799188 1.993995 10.397739 0.005247 C 10.614191 14.475720 10.842938 0.350882 C 11.164043 0.690691 10.118561 -0.235795 C 11.385011 3.120060 9.586109 0.609226 C 9.704624 14.748850 11.849372 -0.196057 C 9.351717 1.210231 12.150665 -0.003010 C 9.900412 2.257179 11.422501 -0.114694 C 8.367637 1.463618 13.260105 0.662340 C 2.047812 12.850005 10.397739 0.005244 C 2.232809 0.368280 10.842938 0.350881 C 1.682957 14.153309 10.118561 -0.235792 C 1.461989 11.723940 9.586109 0.609225 C 3.142376 0.095150 11.849372 -0.196052 C 3.495283 13.633769 12.150665 -0.003013 C 2.946588 12.586821 11.422501 -0.114685 C 4.479363 13.380382 13.260105 0.662340 N 4.527283 9.112732 2.950830 -0.620548 N 8.319717 5.731268 2.950830 -0.620548 N 1.896217 1.690732 4.623170 -0.620552 N 10.950783 13.153268 4.623170 -0.620548 N 8.319717 5.731268 12.197170 -0.620550 N 4.527283 9.112732 12.197170 -0.620551 N 10.950783 13.153268 10.524830 -0.620551 N 1.896217 1.690732 10.524830 -0.620542 O 6.052993 4.528904 1.432092 -0.695470 O 4.326870 3.217437 1.956061 -0.550750 O 1.816823 4.790010 6.081922 -0.686465 O 1.336602 6.942836 6.132819 -0.636712 O 6.794007 10.315096 1.432092 -0.695470 O 8.520130 11.626563 1.956061 -0.550750 O 11.030177 10.053990 6.081922 -0.686465 O 11.510398 7.901164 6.132819 -0.636712 O 0.370507 11.950904 6.141908 -0.695470 O 2.096630 10.639437 5.617939 -0.550750 O 4.606677 12.212010 1.492078 -0.686465 O 5.086898 14.364836 1.441181 -0.636712 O 12.476493 2.893096 6.141908 -0.695470 O 10.750370 4.204563 5.617939 -0.550750 O 8.240323 2.631990 1.492078 -0.686465 O 7.760102 0.479164 1.441181 -0.636712 O 6.794007 10.315096 13.715908 -0.695470 O 8.520130 11.626563 13.191939 -0.550750 O 11.030177 10.053990 9.066078 -0.686465 O 11.510398 7.901164 9.015181 -0.636712 O 6.052993 4.528904 13.715908 -0.695470 O 4.326870 3.217437 13.191939 -0.550750 O 1.816823 4.790010 9.066078 -0.686465 O 1.336602 6.942836 9.015181 -0.636712 O 12.476493 2.893096 9.006092 -0.695470 O 10.750370 4.204563 9.530061 -0.550749 O 8.240323 2.631990 13.655922 -0.686465 O 7.760102 0.479164 13.706819 -0.636712 O 0.370507 11.950904 9.006092 -0.695470 O 2.096630 10.639437 9.530061 -0.550749 O 4.606677 12.212010 13.655922 -0.686465 O 5.086898 14.364836 13.706819 -0.636712 O 0.770306 9.391650 7.574000 -0.967969 O 12.076694 5.452350 7.574000 -0.967969 O 5.653194 1.969650 0.000000 -0.967969 O 7.193806 12.874350 0.000000 -0.967969 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 Mg 7.152053 3.527528 0.000000 1.421779 28.418294 0.39986373E+03 0.92846075E+04 10.637882 8.747896 -0.934340 1.838016 0.999067 18.447075 54.183554 0.367560 0.717673 -0.920965 0.070763 0.089339 -0.000000 0.113969 0.113782 -0.000000 -0.000000 -0.035922 -0.184391 -0.084459 -0.061464 0.145922 12.961240 11.984964 -3.960722 -0.000003 11.671923 0.000004 15.226833 0.000201 2 Mg 5.694947 11.316472 0.000000 1.421779 28.418313 0.39986407E+03 0.92846177E+04 10.637887 8.747901 -0.934340 1.838016 0.999067 18.447081 54.183581 0.367560 0.717673 -0.920965 -0.070763 -0.089339 -0.000000 0.113969 0.113782 -0.000000 -0.000000 -0.035922 -0.184391 -0.084459 -0.061464 0.145923 12.961246 11.984970 -3.960724 -0.000003 11.671928 0.000002 15.226839 0.000201 3 Mg 12.118447 10.949528 7.574000 1.421779 28.418298 0.39986380E+03 0.92846096E+04 10.637883 8.747897 -0.934340 1.838016 0.999067 18.447077 54.183561 0.367560 0.717673 -0.920965 -0.070762 0.089339 0.000000 0.113969 -0.113782 0.000000 -0.000000 -0.035922 -0.184391 -0.084459 -0.061464 0.145922 12.961241 11.984965 3.960722 -0.000001 11.671923 0.000002 15.226834 0.000201 4 Mg 0.728553 3.894472 7.574000 1.421779 28.418309 0.39986401E+03 0.92846156E+04 10.637886 8.747899 -0.934340 1.838016 0.999067 18.447079 54.183570 0.367560 0.717673 -0.920965 0.070763 -0.089339 0.000000 0.113969 -0.113782 0.000000 -0.000000 -0.035922 -0.184391 -0.084459 -0.061464 0.145923 12.961244 11.984969 3.960724 -0.000002 11.671926 0.000000 15.226837 0.000200 5 Mg 0.000000 7.422000 7.574000 1.426390 22.653616 0.28975269E+03 0.62754142E+04 9.392290 7.591430 -0.895483 1.848555 0.999226 18.436823 54.196708 0.379175 0.745849 -0.902251 -0.000000 0.000000 0.000000 0.000000 0.057344 0.000000 -0.000000 -0.004781 0.038575 -0.063823 0.012858 0.050964 11.586616 11.923203 -2.454836 0.000002 11.358329 -0.000001 11.478316 0.000031 6 Mg 6.423500 0.000000 0.000000 1.426390 22.653613 0.28975265E+03 0.62754131E+04 9.392289 7.591429 -0.895483 1.848555 0.999226 18.436822 54.196706 0.379175 0.745849 -0.902251 0.000000 0.000000 -0.000000 0.000000 -0.057344 0.000000 0.000000 -0.004781 0.038575 -0.063823 0.012858 0.050964 11.586615 11.923202 2.454836 -0.000005 11.358329 -0.000002 11.478315 0.000031 7 H 5.357199 6.903944 1.869263 0.127297 1.040187 0.74898456E+01 0.72699970E+02 1.725170 1.621618 -1.058743 2.380730 0.997452 3.531956 9.997939 0.479280 1.316606 -0.700311 0.020619 0.004155 -0.023887 0.031827 0.004649 -0.009391 -0.003963 -0.007949 0.004653 -0.011668 -0.000570 0.012238 1.785550 1.897115 0.127833 -0.451021 1.612679 -0.056811 1.846857 -0.000328 8 H 2.900853 8.217638 4.754957 0.145833 0.990900 0.69220464E+01 0.65667255E+02 1.645031 1.538776 -1.202990 2.326434 0.996343 3.406661 9.434495 0.503320 1.282766 -0.707140 -0.014639 0.025564 0.020186 0.035712 0.000164 -0.001918 0.003438 -0.010079 0.005521 -0.006500 -0.000182 0.006682 1.699300 1.551706 -0.256651 -0.349352 1.929836 0.295953 1.616357 -0.000295 9 H 3.242583 4.286947 4.047546 0.112446 1.150977 0.83206835E+01 0.82514031E+02 1.799320 1.672141 -1.328835 2.245473 0.993879 3.687838 10.385206 0.490139 1.260137 -0.711483 -0.008498 -0.033500 0.009387 0.035814 0.003474 -0.000310 -0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858142 1.576046 0.286949 -0.241900 2.431221 -0.141605 1.567160 0.001088 10 H 4.167567 9.764383 3.382548 0.350929 0.520250 0.30867181E+01 0.24323626E+02 1.157976 1.097063 -1.238376 2.439912 0.999755 2.370735 6.312155 0.531591 1.462168 -0.673274 -0.009666 0.016668 0.014785 0.024287 0.003451 -0.014263 0.000874 -0.014605 -0.014037 -0.019410 0.007889 0.011520 1.189264 1.073183 -0.190311 -0.153655 1.440363 0.160599 1.054245 0.001675 11 H 5.093835 9.273047 2.323703 0.337666 0.534373 0.31712499E+01 0.25222460E+02 1.179669 1.111229 -1.280599 2.390193 0.999411 2.542676 6.857507 0.527402 1.460184 -0.671811 0.011311 -0.000450 -0.012097 0.016568 -0.003200 -0.009161 0.006094 -0.027974 0.000116 -0.018527 0.000928 0.017599 1.220941 1.299129 0.128875 -0.310591 1.138448 -0.135880 1.225245 0.002014 12 H 1.130536 9.707976 8.267778 0.454129 0.358538 0.20504194E+01 0.15128466E+02 1.031399 0.995069 -1.392044 2.409175 0.998770 2.385771 6.923991 0.458415 1.810903 -0.615365 0.003255 -0.007165 0.008372 0.011490 0.001545 -0.009942 -0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 0.065664 0.127381 1.009216 0.141769 1.248985 0.000254 13 H 7.489801 7.940056 1.869263 0.127298 1.040187 0.74898436E+01 0.72699952E+02 1.725170 1.621619 -1.058745 2.380730 0.997452 3.531956 9.997942 0.479279 1.316606 -0.700311 -0.020619 -0.004155 -0.023887 0.031827 0.004649 0.009391 0.003963 -0.007949 0.004653 -0.011668 -0.000570 0.012238 1.785550 1.897115 0.127833 0.451021 1.612679 0.056811 1.846857 -0.000329 14 H 9.946147 6.626362 4.754957 0.145833 0.990900 0.69220513E+01 0.65667320E+02 1.645033 1.538777 -1.202993 2.326432 0.996343 3.406663 9.434505 0.503320 1.282767 -0.707140 0.014639 -0.025565 0.020186 0.035712 0.000164 0.001918 -0.003438 -0.010080 0.005521 -0.006500 -0.000181 0.006682 1.699301 1.551707 -0.256651 0.349352 1.929837 -0.295954 1.616358 -0.000296 15 H 9.604417 10.557053 4.047546 0.112446 1.150981 0.83207142E+01 0.82514406E+02 1.799323 1.672143 -1.328842 2.245469 0.993879 3.687844 10.385225 0.490139 1.260136 -0.711484 0.008498 0.033500 0.009387 0.035814 0.003474 0.000311 0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858145 1.576049 0.286950 0.241901 2.431225 0.141606 1.567162 0.001087 16 H 8.679433 5.079617 3.382548 0.350929 0.520252 0.30867342E+01 0.24323783E+02 1.157978 1.097065 -1.238375 2.439911 0.999755 2.370741 6.312173 0.531591 1.462166 -0.673274 0.009666 -0.016668 0.014785 0.024287 0.003451 0.014263 -0.000874 -0.014606 -0.014037 -0.019410 0.007889 0.011521 1.189266 1.073186 -0.190311 0.153655 1.440366 -0.160600 1.054247 0.001674 17 H 7.753164 5.570953 2.323703 0.337667 0.534375 0.31712650E+01 0.25222610E+02 1.179672 1.111231 -1.280604 2.390190 0.999411 2.542682 6.857528 0.527401 1.460183 -0.671811 -0.011311 0.000450 -0.012097 0.016568 -0.003200 0.009161 -0.006094 -0.027974 0.000116 -0.018528 0.000928 0.017600 1.220944 1.299133 0.128875 0.310592 1.138451 0.135881 1.225248 0.002013 18 H 11.716464 5.136024 8.267778 0.454129 0.358538 0.20504194E+01 0.15128466E+02 1.031399 0.995069 -1.392044 2.409176 0.998770 2.385771 6.923991 0.458415 1.810903 -0.615365 -0.003255 0.007165 0.008371 0.011490 0.001545 0.009942 0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 0.065664 -0.127381 1.009216 -0.141769 1.248985 0.000254 19 H 1.066301 14.325944 5.704737 0.127298 1.040188 0.74898481E+01 0.72700000E+02 1.725170 1.621618 -1.058745 2.380730 0.997452 3.531957 9.997942 0.479280 1.316605 -0.700311 -0.020619 0.004155 0.023887 0.031827 -0.004649 -0.009391 0.003963 -0.007949 0.004653 -0.011668 -0.000570 0.012238 1.785550 1.897114 -0.127833 -0.451020 1.612679 0.056811 1.846857 -0.000329 20 H 3.522647 0.795638 2.819043 0.145834 0.990900 0.69220472E+01 0.65667271E+02 1.645032 1.538776 -1.202993 2.326432 0.996343 3.406662 9.434501 0.503320 1.282766 -0.707140 0.014639 0.025564 -0.020186 0.035712 -0.000164 -0.001918 -0.003438 -0.010080 0.005521 -0.006500 -0.000181 0.006681 1.699300 1.551706 0.256651 -0.349352 1.929836 -0.295953 1.616357 -0.000295 21 H 3.180917 11.708947 3.526454 0.112446 1.150980 0.83207073E+01 0.82514336E+02 1.799323 1.672144 -1.328845 2.245468 0.993879 3.687844 10.385231 0.490138 1.260138 -0.711483 0.008498 -0.033501 -0.009387 0.035814 -0.003474 -0.000311 0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858146 1.576049 -0.286950 -0.241901 2.431226 0.141606 1.567163 0.001087 22 H 2.255933 2.342383 4.191452 0.350930 0.520251 0.30867244E+01 0.24323689E+02 1.157977 1.097064 -1.238376 2.439911 0.999755 2.370738 6.312165 0.531591 1.462167 -0.673274 0.009666 0.016668 -0.014785 0.024287 -0.003451 -0.014263 -0.000874 -0.014606 -0.014037 -0.019410 0.007889 0.011521 1.189265 1.073184 0.190311 -0.153655 1.440364 -0.160599 1.054246 0.001675 23 H 1.329664 1.851047 5.250297 0.337667 0.534374 0.31712624E+01 0.25222583E+02 1.179671 1.111230 -1.280604 2.390190 0.999411 2.542681 6.857523 0.527402 1.460183 -0.671811 -0.011311 -0.000450 0.012097 0.016568 0.003200 -0.009161 -0.006094 -0.027974 0.000116 -0.018528 0.000928 0.017600 1.220943 1.299132 -0.128875 -0.310592 1.138450 0.135880 1.225246 0.002014 24 H 5.292964 2.285976 14.454222 0.454129 0.358539 0.20504199E+01 0.15128470E+02 1.031399 0.995069 -1.392044 2.409176 0.998770 2.385771 6.923990 0.458415 1.810902 -0.615365 -0.003255 -0.007165 -0.008371 0.011490 -0.001545 -0.009942 0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 -0.065664 0.127381 1.009216 -0.141769 1.248985 0.000254 25 H 11.780699 0.518056 5.704737 0.127298 1.040187 0.74898413E+01 0.72699911E+02 1.725168 1.621617 -1.058742 2.380731 0.997452 3.531954 9.997929 0.479280 1.316604 -0.700312 0.020619 -0.004155 0.023887 0.031827 -0.004649 0.009391 -0.003963 -0.007949 0.004654 -0.011668 -0.000570 0.012238 1.785549 1.897113 -0.127833 0.451020 1.612678 -0.056811 1.846855 -0.000328 26 H 9.324353 14.048362 2.819043 0.145833 0.990899 0.69220328E+01 0.65667091E+02 1.645030 1.538774 -1.202987 2.326435 0.996343 3.406657 9.434480 0.503320 1.282766 -0.707141 -0.014639 -0.025565 -0.020186 0.035712 -0.000164 0.001918 0.003438 -0.010079 0.005521 -0.006500 -0.000182 0.006682 1.699298 1.551704 0.256650 0.349351 1.929834 0.295953 1.616355 -0.000296 27 H 9.666083 3.135053 3.526454 0.112445 1.150974 0.83206508E+01 0.82513624E+02 1.799316 1.672138 -1.328829 2.245476 0.993879 3.687831 10.385180 0.490139 1.260138 -0.711483 -0.008498 0.033500 -0.009387 0.035814 -0.003474 0.000310 -0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858139 1.576044 -0.286948 0.241899 2.431215 -0.141605 1.567157 0.001087 28 H 10.591067 12.501617 4.191452 0.350929 0.520249 0.30867080E+01 0.24323521E+02 1.157973 1.097060 -1.238377 2.439912 0.999755 2.370730 6.312134 0.531592 1.462166 -0.673274 -0.009666 -0.016668 -0.014784 0.024287 -0.003451 0.014262 0.000874 -0.014605 -0.014037 -0.019409 0.007889 0.011520 1.189261 1.073181 0.190310 0.153654 1.440358 0.160599 1.054242 0.001674 29 H 11.517335 12.992953 5.250297 0.337667 0.534371 0.31712348E+01 0.25222307E+02 1.179666 1.111226 -1.280595 2.390195 0.999411 2.542669 6.857482 0.527403 1.460184 -0.671811 0.011311 0.000450 0.012097 0.016568 0.003200 0.009160 0.006094 -0.027973 0.000116 -0.018527 0.000928 0.017599 1.220937 1.299126 -0.128874 0.310590 1.138445 -0.135879 1.225241 0.002014 30 H 7.554036 12.558024 14.454222 0.454129 0.358539 0.20504205E+01 0.15128475E+02 1.031399 0.995069 -1.392044 2.409176 0.998770 2.385771 6.923989 0.458415 1.810901 -0.615365 0.003255 0.007165 -0.008372 0.011490 -0.001545 0.009942 -0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 -0.065664 -0.127381 1.009216 0.141769 1.248985 0.000254 31 H 7.489801 7.940056 13.278737 0.127297 1.040187 0.74898405E+01 0.72699902E+02 1.725169 1.621617 -1.058743 2.380730 0.997452 3.531954 9.997929 0.479280 1.316605 -0.700312 -0.020619 -0.004155 0.023887 0.031827 0.004649 -0.009391 -0.003963 -0.007949 0.004654 -0.011668 -0.000570 0.012238 1.785549 1.897113 0.127833 -0.451020 1.612678 -0.056811 1.846856 -0.000328 32 H 9.946147 6.626362 10.393043 0.145833 0.990899 0.69220363E+01 0.65667134E+02 1.645030 1.538775 -1.202990 2.326434 0.996343 3.406658 9.434484 0.503320 1.282766 -0.707140 0.014639 -0.025565 -0.020186 0.035712 0.000164 -0.001918 0.003438 -0.010079 0.005521 -0.006500 -0.000182 0.006682 1.699298 1.551705 -0.256651 -0.349352 1.929834 0.295953 1.616356 -0.000296 33 H 9.604417 10.557053 11.100454 0.112446 1.150975 0.83206649E+01 0.82513799E+02 1.799318 1.672139 -1.328834 2.245474 0.993879 3.687834 10.385191 0.490139 1.260137 -0.711483 0.008498 0.033500 -0.009387 0.035814 0.003474 -0.000310 -0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858140 1.576045 0.286948 -0.241900 2.431217 -0.141605 1.567158 0.001087 34 H 8.679433 5.079617 11.765452 0.350929 0.520249 0.30867098E+01 0.24323540E+02 1.157974 1.097061 -1.238377 2.439911 0.999755 2.370731 6.312139 0.531592 1.462167 -0.673274 0.009666 -0.016668 -0.014784 0.024287 0.003451 -0.014263 0.000874 -0.014605 -0.014037 -0.019409 0.007889 0.011520 1.189261 1.073182 -0.190310 -0.153654 1.440359 0.160599 1.054243 0.001674 35 H 7.753164 5.570953 12.824297 0.337666 0.534372 0.31712431E+01 0.25222387E+02 1.179667 1.111227 -1.280597 2.390194 0.999411 2.542672 6.857490 0.527403 1.460183 -0.671811 -0.011311 0.000450 0.012097 0.016568 -0.003200 -0.009161 0.006094 -0.027974 0.000116 -0.018527 0.000928 0.017599 1.220939 1.299128 0.128874 -0.310590 1.138446 -0.135880 1.225243 0.002013 36 H 11.716464 5.136024 6.880222 0.454129 0.358539 0.20504199E+01 0.15128471E+02 1.031399 0.995069 -1.392044 2.409176 0.998770 2.385771 6.923990 0.458415 1.810902 -0.615365 -0.003255 0.007165 -0.008372 0.011490 0.001545 -0.009942 -0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 0.065664 0.127381 1.009216 0.141769 1.248985 0.000254 37 H 5.357199 6.903944 13.278737 0.127298 1.040186 0.74898354E+01 0.72699842E+02 1.725168 1.621617 -1.058744 2.380730 0.997452 3.531953 9.997927 0.479280 1.316605 -0.700312 0.020619 0.004155 0.023887 0.031827 0.004649 0.009391 0.003963 -0.007949 0.004653 -0.011668 -0.000570 0.012238 1.785548 1.897112 0.127833 0.451020 1.612678 0.056811 1.846855 -0.000328 38 H 2.900853 8.217638 10.393043 0.145833 0.990899 0.69220416E+01 0.65667198E+02 1.645031 1.538775 -1.202992 2.326433 0.996343 3.406660 9.434491 0.503320 1.282766 -0.707140 -0.014639 0.025565 -0.020186 0.035712 0.000164 0.001918 -0.003438 -0.010079 0.005521 -0.006500 -0.000182 0.006682 1.699299 1.551705 -0.256651 0.349352 1.929835 -0.295953 1.616357 -0.000296 39 H 3.242583 4.286947 11.100454 0.112446 1.150976 0.83206729E+01 0.82513886E+02 1.799317 1.672139 -1.328837 2.245472 0.993879 3.687835 10.385189 0.490140 1.260136 -0.711484 -0.008498 -0.033500 -0.009387 0.035814 0.003474 0.000310 0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858139 1.576044 0.286948 0.241900 2.431216 0.141605 1.567158 0.001086 40 H 4.167567 9.764383 11.765452 0.350930 0.520250 0.30867180E+01 0.24323619E+02 1.157974 1.097062 -1.238376 2.439912 0.999755 2.370734 6.312147 0.531592 1.462165 -0.673274 -0.009666 0.016668 -0.014785 0.024287 0.003451 0.014263 -0.000874 -0.014605 -0.014037 -0.019410 0.007889 0.011520 1.189262 1.073182 -0.190310 0.153654 1.440360 -0.160599 1.054244 0.001674 41 H 5.093835 9.273047 12.824297 0.337667 0.534372 0.31712484E+01 0.25222441E+02 1.179668 1.111228 -1.280598 2.390193 0.999411 2.542675 6.857500 0.527403 1.460182 -0.671811 0.011311 -0.000450 0.012097 0.016568 -0.003200 0.009161 -0.006094 -0.027974 0.000116 -0.018527 0.000928 0.017599 1.220939 1.299128 0.128874 0.310590 1.138447 0.135880 1.225244 0.002014 42 H 1.130536 9.707976 6.880222 0.454129 0.358539 0.20504210E+01 0.15128481E+02 1.031400 0.995069 -1.392045 2.409175 0.998770 2.385772 6.923994 0.458415 1.810902 -0.615365 0.003255 -0.007165 -0.008371 0.011490 0.001545 0.009942 0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 0.065664 -0.127381 1.009217 -0.141769 1.248985 0.000254 43 H 11.780699 0.518056 9.443263 0.127298 1.040188 0.74898483E+01 0.72700006E+02 1.725170 1.621619 -1.058746 2.380729 0.997452 3.531957 9.997944 0.479280 1.316606 -0.700311 0.020619 -0.004155 -0.023887 0.031827 -0.004649 -0.009391 0.003963 -0.007949 0.004653 -0.011668 -0.000570 0.012238 1.785551 1.897115 -0.127833 -0.451021 1.612680 0.056811 1.846857 -0.000329 44 H 9.324353 14.048362 12.328957 0.145834 0.990900 0.69220503E+01 0.65667310E+02 1.645032 1.538777 -1.202995 2.326432 0.996343 3.406663 9.434506 0.503320 1.282767 -0.707140 -0.014639 -0.025565 0.020186 0.035712 -0.000164 -0.001918 -0.003438 -0.010080 0.005521 -0.006500 -0.000181 0.006681 1.699301 1.551707 0.256651 -0.349352 1.929837 -0.295953 1.616358 -0.000295 45 H 9.666083 3.135053 11.621546 0.112447 1.150982 0.83207218E+01 0.82514501E+02 1.799323 1.672144 -1.328846 2.245468 0.993879 3.687846 10.385232 0.490139 1.260136 -0.711484 -0.008498 0.033501 0.009387 0.035814 -0.003474 -0.000311 0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858146 1.576049 -0.286950 -0.241901 2.431226 0.141606 1.567163 0.001087 46 H 10.591067 12.501617 10.956548 0.350930 0.520252 0.30867308E+01 0.24323748E+02 1.157977 1.097064 -1.238376 2.439911 0.999755 2.370740 6.312169 0.531591 1.462166 -0.673274 -0.009666 -0.016668 0.014785 0.024287 -0.003451 -0.014263 -0.000874 -0.014606 -0.014037 -0.019410 0.007889 0.011521 1.189265 1.073185 0.190311 -0.153655 1.440364 -0.160599 1.054246 0.001675 47 H 11.517335 12.992953 9.897703 0.337667 0.534375 0.31712651E+01 0.25222610E+02 1.179671 1.111231 -1.280605 2.390189 0.999411 2.542683 6.857530 0.527402 1.460183 -0.671811 0.011311 0.000450 -0.012097 0.016568 0.003200 -0.009161 -0.006094 -0.027974 0.000115 -0.018528 0.000928 0.017600 1.220943 1.299132 -0.128875 -0.310592 1.138451 0.135881 1.225247 0.002014 48 H 7.554036 12.558024 0.693778 0.454128 0.358539 0.20504219E+01 0.15128487E+02 1.031400 0.995069 -1.392044 2.409175 0.998770 2.385772 6.923991 0.458415 1.810901 -0.615365 0.003255 0.007165 0.008371 0.011490 -0.001545 -0.009942 0.005965 0.001338 0.003887 -0.010433 -0.002326 0.012758 1.062067 0.928000 -0.065664 0.127381 1.009217 -0.141769 1.248985 0.000254 49 H 1.066301 14.325944 9.443263 0.127297 1.040189 0.74898549E+01 0.72700064E+02 1.725169 1.621618 -1.058740 2.380731 0.997452 3.531956 9.997931 0.479281 1.316603 -0.700312 -0.020619 0.004155 -0.023887 0.031827 -0.004649 0.009391 -0.003963 -0.007948 0.004654 -0.011667 -0.000570 0.012238 1.785549 1.897114 -0.127833 0.451020 1.612678 -0.056811 1.846856 -0.000329 50 H 3.522647 0.795638 12.328957 0.145832 0.990900 0.69220470E+01 0.65667245E+02 1.645030 1.538774 -1.202984 2.326436 0.996343 3.406659 9.434480 0.503321 1.282764 -0.707141 0.014639 0.025564 0.020186 0.035712 -0.000163 0.001918 0.003438 -0.010079 0.005521 -0.006500 -0.000182 0.006682 1.699298 1.551704 0.256651 0.349352 1.929834 0.295953 1.616356 -0.000296 51 H 3.180917 11.708947 11.621546 0.112444 1.150972 0.83206359E+01 0.82513421E+02 1.799314 1.672135 -1.328821 2.245480 0.993879 3.687826 10.385155 0.490140 1.260136 -0.711484 0.008498 -0.033500 0.009387 0.035814 -0.003474 0.000310 -0.005001 -0.009210 -0.037688 -0.013595 0.000623 0.012972 1.858135 1.576041 -0.286947 0.241899 2.431211 -0.141605 1.567154 0.001087 52 H 2.255933 2.342383 10.956548 0.350928 0.520249 0.30867060E+01 0.24323500E+02 1.157973 1.097060 -1.238377 2.439912 0.999755 2.370728 6.312127 0.531592 1.462167 -0.673274 0.009666 0.016668 0.014784 0.024287 -0.003451 0.014262 0.000874 -0.014605 -0.014036 -0.019409 0.007889 0.011520 1.189260 1.073181 0.190310 0.153654 1.440358 0.160599 1.054242 0.001674 53 H 1.329664 1.851047 9.897703 0.337665 0.534370 0.31712313E+01 0.25222269E+02 1.179665 1.111225 -1.280591 2.390197 0.999411 2.542666 6.857469 0.527403 1.460183 -0.671811 -0.011311 -0.000450 -0.012097 0.016567 0.003200 0.009160 0.006094 -0.027973 0.000117 -0.018527 0.000928 0.017599 1.220937 1.299125 -0.128874 0.310590 1.138444 -0.135879 1.225241 0.002013 54 H 5.292964 2.285976 0.693778 0.454129 0.358538 0.20504194E+01 0.15128466E+02 1.031399 0.995069 -1.392044 2.409175 0.998770 2.385771 6.923991 0.458415 1.810903 -0.615365 -0.003255 -0.007165 0.008371 0.011490 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0.999040 30.826046 90.323758 0.599870 0.423239 -1.057899 0.001636 -0.028042 -0.007555 0.029088 0.018264 0.005010 -0.021887 0.037713 0.053516 -0.043244 0.016195 0.027049 11.077531 8.785468 -0.204081 -3.633629 15.698626 1.703841 8.748498 0.056474 58 C 4.961511 4.301940 2.012109 0.609226 24.003466 0.25277079E+03 0.52362544E+04 7.682042 5.635051 -0.056378 2.039643 0.999445 22.149794 61.561636 0.627642 0.471086 -1.022613 0.046246 -0.035296 -0.042968 0.072324 -0.020978 0.062527 -0.054312 0.014669 0.161120 -0.064350 -0.047893 0.112243 9.269315 8.801999 -0.733664 -3.423352 11.056976 3.450781 7.948971 -0.001732 59 C 3.281124 7.517150 4.275372 -0.196056 35.948392 0.44289906E+03 0.10467164E+05 9.522253 7.074358 -0.036969 1.967705 0.998971 29.619383 85.538803 0.611619 0.423741 -1.058949 -0.018191 -0.017970 0.018505 0.031564 -0.012903 0.047790 0.014649 0.002169 0.003431 -0.054187 0.005532 0.048656 11.242274 10.473271 2.028236 -5.934738 12.478287 -1.690469 10.775264 0.081734 60 C 2.928217 6.211769 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12.476493 2.893096 6.141908 -0.695470 42.029910 0.62861997E+03 0.15639682E+05 9.531519 7.653179 0.474946 2.180994 0.996989 28.953125 76.232338 0.704595 0.349403 -1.152189 -0.063809 -0.011048 -0.062127 0.089741 -0.004644 -0.020092 -0.048537 0.123527 0.021784 -0.090869 0.024399 0.066470 11.228343 13.507373 1.420753 4.959459 8.795217 2.886255 11.382440 0.001162 140 O 10.750370 4.204563 5.617939 -0.550750 28.221625 0.41390412E+03 0.92777271E+04 7.173041 6.150955 1.151381 2.435299 0.999215 26.318408 65.810749 0.797164 0.342781 -1.157517 0.023668 -0.004347 0.012601 0.027163 -0.036434 -0.045094 -0.008118 -0.089362 0.003147 -0.082696 0.024169 0.058527 7.826139 6.266675 -1.984366 0.921676 11.291086 1.350443 5.920655 0.025992 141 O 8.240323 2.631990 1.492078 -0.686465 37.898406 0.54917440E+03 0.13247376E+05 8.907654 7.157410 0.664801 2.242882 0.998260 28.698995 75.107125 0.725861 0.349810 -1.148545 0.022010 -0.061089 0.058344 0.087294 -0.029199 -0.073740 -0.008653 -0.035845 -0.025707 -0.091384 0.023826 0.067558 10.381236 8.102817 -3.033942 3.332606 13.277112 -3.522673 9.763779 0.005348 142 O 7.760102 0.479164 1.441181 -0.636712 41.498383 0.56930850E+03 0.13847074E+05 9.550518 7.350203 0.450339 2.193126 0.997270 27.970223 73.327221 0.707642 0.355863 -1.144470 0.042769 0.017423 0.045398 0.064759 0.013557 -0.070259 0.046655 0.008515 -0.100562 -0.100669 0.026736 0.073933 11.613770 11.859778 4.720752 5.592486 11.774230 3.871553 11.207301 -0.001737 143 O 6.794007 10.315096 13.715908 -0.695470 42.029888 0.62861957E+03 0.15639669E+05 9.531515 7.653176 0.474947 2.180994 0.996989 28.953119 76.232312 0.704595 0.349403 -1.152189 0.063809 -0.011048 -0.062127 0.089741 0.004644 0.020092 -0.048537 0.123527 0.021784 -0.090869 0.024399 0.066470 11.228339 13.507366 -1.420753 -4.959460 8.795212 2.886254 11.382438 0.001163 144 O 8.520130 11.626563 13.191939 -0.550750 28.221619 0.41390401E+03 0.92777239E+04 7.173039 6.150953 1.151383 2.435299 0.999215 26.318409 65.810745 0.797164 0.342781 -1.157517 -0.023668 -0.004347 0.012601 0.027163 0.036434 0.045094 -0.008118 -0.089362 0.003148 -0.082696 0.024169 0.058527 7.826137 6.266673 1.984365 -0.921676 11.291083 1.350442 5.920654 0.025993 145 O 11.030177 10.053990 9.066078 -0.686465 37.898404 0.54917434E+03 0.13247374E+05 8.907654 7.157410 0.664800 2.242882 0.998260 28.698992 75.107117 0.725861 0.349811 -1.148545 -0.022010 -0.061089 0.058344 0.087294 0.029199 0.073740 -0.008653 -0.035845 -0.025707 -0.091384 0.023826 0.067558 10.381236 8.102817 3.033942 -3.332606 13.277111 -3.522674 9.763780 0.005348 146 O 11.510398 7.901164 9.015181 -0.636712 41.498369 0.56930824E+03 0.13847066E+05 9.550516 7.350202 0.450339 2.193126 0.997270 27.970217 73.327201 0.707642 0.355863 -1.144470 -0.042769 0.017423 0.045398 0.064759 -0.013557 0.070259 0.046655 0.008515 -0.100562 -0.100669 0.026736 0.073933 11.613768 11.859776 -4.720750 -5.592486 11.774227 3.871553 11.207300 -0.001737 147 O 6.052993 4.528904 13.715908 -0.695470 42.029872 0.62861923E+03 0.15639659E+05 9.531512 7.653173 0.474948 2.180994 0.996989 28.953112 76.232286 0.704595 0.349403 -1.152189 -0.063809 0.011048 -0.062127 0.089741 0.004644 -0.020093 0.048537 0.123527 0.021784 -0.090869 0.024399 0.066470 11.228336 13.507365 -1.420756 4.959459 8.795210 -2.886253 11.382434 0.001163 148 O 4.326870 3.217437 13.191939 -0.550750 28.221649 0.41390457E+03 0.92777399E+04 7.173045 6.150958 1.151379 2.435298 0.999215 26.318420 65.810793 0.797164 0.342781 -1.157517 0.023668 0.004347 0.012601 0.027163 0.036434 -0.045094 0.008118 -0.089363 0.003148 -0.082696 0.024169 0.058527 7.826144 6.266678 1.984365 0.921676 11.291094 -1.350447 5.920660 0.025991 149 O 1.816823 4.790010 9.066078 -0.686465 37.898349 0.54917341E+03 0.13247345E+05 8.907644 7.157403 0.664804 2.242884 0.998260 28.698978 75.107051 0.725862 0.349810 -1.148545 0.022010 0.061089 0.058344 0.087294 0.029199 -0.073740 0.008653 -0.035846 -0.025707 -0.091384 0.023826 0.067558 10.381223 8.102809 3.033940 3.332603 13.277092 3.522672 9.763770 0.005347 150 O 1.336602 6.942836 9.015181 -0.636712 41.498369 0.56930820E+03 0.13847065E+05 9.550516 7.350202 0.450339 2.193126 0.997270 27.970215 73.327195 0.707642 0.355863 -1.144470 0.042769 -0.017423 0.045398 0.064759 -0.013557 -0.070259 -0.046655 0.008515 -0.100562 -0.100669 0.026736 0.073933 11.613769 11.859780 -4.720751 5.592491 11.774224 -3.871554 11.207304 -0.001737 151 O 12.476493 2.893096 9.006092 -0.695470 42.029849 0.62861874E+03 0.15639643E+05 9.531509 7.653170 0.474949 2.180995 0.996989 28.953104 76.232255 0.704596 0.349403 -1.152190 -0.063809 -0.011048 0.062127 0.089741 -0.004643 0.020093 0.048537 0.123527 0.021785 -0.090869 0.024399 0.066470 11.228333 13.507359 1.420759 -4.959461 8.795207 -2.886254 11.382432 0.001161 152 O 10.750370 4.204563 9.530061 -0.550749 28.221640 0.41390440E+03 0.92777348E+04 7.173043 6.150956 1.151381 2.435298 0.999215 26.318419 65.810781 0.797164 0.342781 -1.157517 0.023668 -0.004347 -0.012601 0.027163 -0.036435 0.045094 0.008118 -0.089363 0.003150 -0.082696 0.024169 0.058527 7.826141 6.266674 -1.984363 -0.921676 11.291092 -1.350447 5.920658 0.025993 153 O 8.240323 2.631990 13.655922 -0.686465 37.898395 0.54917406E+03 0.13247365E+05 8.907653 7.157408 0.664801 2.242883 0.998260 28.698986 75.107094 0.725862 0.349810 -1.148545 0.022010 -0.061089 -0.058344 0.087294 -0.029199 0.073740 0.008653 -0.035846 -0.025707 -0.091384 0.023826 0.067558 10.381236 8.102819 -3.033946 -3.332610 13.277108 3.522679 9.763783 0.005348 154 O 7.760102 0.479164 13.706819 -0.636712 41.498374 0.56930814E+03 0.13847063E+05 9.550518 7.350201 0.450339 2.193127 0.997270 27.970211 73.327185 0.707642 0.355863 -1.144470 0.042769 0.017423 -0.045398 0.064759 0.013557 0.070259 -0.046655 0.008515 -0.100561 -0.100669 0.026736 0.073933 11.613773 11.859784 4.720752 -5.592495 11.774226 -3.871556 11.207309 -0.001737 155 O 0.370507 11.950904 9.006092 -0.695470 42.029934 0.62862048E+03 0.15639699E+05 9.531524 7.653183 0.474944 2.180993 0.996989 28.953133 76.232377 0.704595 0.349403 -1.152189 0.063809 0.011047 0.062127 0.089741 -0.004644 -0.020092 -0.048537 0.123527 0.021783 -0.090869 0.024399 0.066470 11.228349 13.507379 1.420752 4.959461 8.795221 2.886257 11.382446 0.001162 156 O 2.096630 10.639437 9.530061 -0.550749 28.221621 0.41390409E+03 0.92777264E+04 7.173040 6.150954 1.151383 2.435299 0.999215 26.318408 65.810750 0.797164 0.342781 -1.157517 -0.023668 0.004347 -0.012601 0.027164 -0.036434 -0.045094 -0.008118 -0.089362 0.003146 -0.082695 0.024168 0.058527 7.826137 6.266675 -1.984367 0.921676 11.291082 1.350442 5.920655 0.025994 157 O 4.606677 12.212010 13.655922 -0.686465 37.898364 0.54917376E+03 0.13247356E+05 8.907647 7.157405 0.664803 2.242883 0.998260 28.698985 75.107080 0.725862 0.349810 -1.148545 -0.022010 0.061089 -0.058344 0.087294 -0.029199 -0.073740 -0.008653 -0.035845 -0.025707 -0.091384 0.023826 0.067558 10.381225 8.102807 -3.033937 3.332600 13.277099 -3.522669 9.763768 0.005348 158 O 5.086898 14.364836 13.706819 -0.636712 41.498374 0.56930846E+03 0.13847073E+05 9.550516 7.350203 0.450339 2.193126 0.997270 27.970224 73.327223 0.707642 0.355863 -1.144470 -0.042769 -0.017423 -0.045398 0.064759 0.013557 -0.070259 0.046655 0.008515 -0.100562 -0.100669 0.026736 0.073933 11.613767 11.859774 4.720750 5.592483 11.774229 3.871551 11.207297 -0.001738 159 O 0.770306 9.391650 7.574000 -0.967969 38.166102 0.71658466E+03 0.18720042E+05 9.311560 8.465413 -0.609997 1.813942 0.995310 32.242239 91.678572 0.625182 0.375025 -1.113938 0.031938 -0.083912 0.000000 0.089785 -0.004771 0.000000 0.000000 0.059921 0.224783 -0.067802 -0.007126 0.074928 10.307945 8.022139 1.253225 -0.000000 12.392148 -0.000001 10.509547 0.000765 160 O 12.076694 5.452350 7.574000 -0.967969 38.166101 0.71658460E+03 0.18720040E+05 9.311560 8.465413 -0.609997 1.813942 0.995310 32.242237 91.678566 0.625182 0.375025 -1.113937 -0.031938 0.083912 -0.000000 0.089785 -0.004771 0.000000 0.000000 0.059921 0.224783 -0.067802 -0.007126 0.074928 10.307945 8.022140 1.253226 -0.000000 12.392149 -0.000001 10.509547 0.000765 161 O 5.653194 1.969650 0.000000 -0.967969 38.166100 0.71658458E+03 0.18720040E+05 9.311560 8.465413 -0.609997 1.813942 0.995310 32.242236 91.678565 0.625182 0.375025 -1.113937 -0.031938 -0.083912 -0.000000 0.089785 0.004771 0.000000 0.000000 0.059921 0.224783 -0.067802 -0.007126 0.074928 10.307946 8.022140 -1.253226 -0.000001 12.392150 -0.000000 10.509547 0.000765 162 O 7.193806 12.874350 0.000000 -0.967969 38.166095 0.71658447E+03 0.18720036E+05 9.311559 8.465413 -0.609997 1.813942 0.995310 32.242236 91.678563 0.625182 0.375025 -1.113937 0.031938 0.083912 -0.000000 0.089785 0.004772 0.000000 0.000000 0.059921 0.224783 -0.067802 -0.007126 0.074928 10.307945 8.022139 -1.253225 -0.000001 12.392148 -0.000002 10.509546 0.000765 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.975267 The total net atomic charge of the unit cell is 0.000006 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= 190000 The rms potential error without charges in kcal/mol is= 3.76651 The rms potential error with partial charges in kcal/mol is= 0.87396 The RRMSE value at monopole order= 0.23203 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86426 The RRMSE value at monopole order with cloud penetration is= 0.22946 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55773 The RRMSE value at dipole order= 0.14808 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54668 The RRMSE value at dipole order with cloud penetration= 0.14514 ****************************************************** 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.