324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.767200 0.000000 0.000000 }, { -7.383674 17.529941 0.000000 }, { 0.000000 -5.870952 29.957130 }] Zn 2.167924 10.141962 6.823935 0.437017 Zn -5.486521 9.589243 26.965012 0.465209 Zn 5.849860 4.021634 1.928940 0.466408 Zn -2.168021 7.206486 21.802500 0.436788 Zn 5.486395 12.524719 11.986447 0.464616 Zn 8.917303 1.086158 16.907505 0.467946 Zn 9.551547 4.452503 8.154630 0.436788 Zn 1.897131 -0.865730 17.970683 0.464616 Zn -1.533777 10.572831 13.049625 0.467946 Zn 5.215602 1.517027 23.133195 0.437017 Zn 12.870047 2.069746 2.992118 0.465209 Zn 1.533666 7.637355 28.028190 0.466408 H 1.396917 12.927753 6.326946 0.087966 H 1.624326 14.623142 4.796137 0.133998 H 4.000381 12.175067 2.600279 0.134590 H 3.613486 10.493098 4.152058 0.096695 H 7.704037 -3.163609 29.810340 0.094666 H 9.133510 -4.988956 29.696503 0.131062 H 8.278489 0.041707 3.561903 0.130263 H 6.795855 1.822749 3.561903 0.083587 H 7.956510 7.927148 29.016476 0.088552 H 6.073691 13.742489 0.434378 0.135978 H 7.119195 11.565110 27.842157 0.088415 H 5.211272 11.615869 29.193223 0.133607 H 6.705723 9.691479 25.595372 0.091762 H 5.450517 8.630690 23.941738 0.127489 H 8.517676 6.050193 23.405506 0.123140 H -5.119839 7.139551 25.128041 0.088077 H -0.217117 5.380516 20.274986 0.092006 H 2.079184 5.020739 20.089251 0.133927 H 2.665427 8.048112 22.674552 0.131732 H 0.377986 8.284609 22.845307 0.086599 H 9.387482 2.538443 19.517070 0.086170 H 8.334573 4.007904 20.928051 0.121434 H 5.026724 3.714953 18.612365 0.130098 H 6.196293 2.215030 17.285264 0.089581 H -1.397037 9.992277 21.305511 0.088193 H -1.624458 11.687666 19.774702 0.136073 H -4.000488 9.239591 17.578844 0.132510 H -3.613582 7.557622 19.130623 0.096801 H 7.063140 -0.228133 14.831775 0.095891 H 5.633683 -2.053480 14.717938 0.129781 H 6.488705 -2.893769 18.540468 0.130169 H 7.971324 -1.112727 18.540468 0.086157 H 6.810575 10.862624 14.037911 0.088633 H 8.693392 10.807013 15.412943 0.135967 H -7.119339 14.500586 12.863592 0.087730 H -5.211418 14.551345 14.214658 0.133253 H 8.061352 12.626955 10.616807 0.091388 H -5.450630 11.566166 8.963173 0.129947 H 6.249434 8.985669 8.426941 0.124351 H 5.119737 10.075027 10.149476 0.085018 H 0.217038 8.315992 5.296421 0.091895 H -2.079260 7.956215 5.110686 0.135106 H -2.665532 10.983588 7.695987 0.130381 H -0.378094 11.220085 7.866742 0.086761 H 5.379664 5.473919 4.538505 0.086737 H 6.432558 6.943380 5.949486 0.119514 H 9.740414 6.650429 3.633800 0.130156 H 8.570859 5.150506 2.306699 0.089164 H 8.780563 1.666712 8.651619 0.088193 H 9.007984 -0.028677 10.182428 0.136073 H 11.384014 2.419398 12.378286 0.132510 H 10.997108 4.101367 10.826507 0.096801 H 0.320386 11.887122 15.125355 0.095891 H 1.749843 13.712469 15.239192 0.129781 H 0.894821 14.552758 11.416662 0.130169 H -0.587798 12.771716 11.416662 0.086157 H 0.572951 0.796365 15.919219 0.088633 H -1.309866 0.851976 14.544187 0.135967 H 14.502865 -2.841597 17.093538 0.087730 H 12.594944 -2.892356 15.742472 0.133253 H -0.677826 -0.967966 19.340323 0.091388 H 12.834156 0.092823 20.993957 0.129947 H 1.134092 2.673320 21.530189 0.124351 H 2.263789 1.583962 19.807654 0.085018 H 7.166488 3.342997 24.660709 0.091895 H 9.462786 3.702774 24.846444 0.135106 H 10.049058 0.675401 22.261143 0.130381 H 7.761620 0.438904 22.090388 0.086761 H 2.003862 6.185070 25.418625 0.086737 H 0.950968 4.715609 24.007644 0.119514 H -2.356888 5.008560 26.323330 0.130155 H -1.187333 6.508483 27.650431 0.089164 H 5.986609 -1.268764 23.630184 0.087966 H 5.759200 -2.964153 25.160993 0.133998 H 3.383145 -0.516078 27.356851 0.134590 H 3.770040 1.165891 25.805072 0.096695 H -0.320511 14.822598 0.146790 0.094666 H -1.749984 16.647945 0.260627 0.131062 H -0.894963 11.617282 26.395227 0.130263 H 0.587671 9.836240 26.395227 0.083587 H -0.572984 3.731841 0.940654 0.088552 H 1.309835 -2.083500 29.522752 0.135978 H 0.264331 0.093879 2.114973 0.088414 H 2.172254 0.043120 0.763907 0.133607 H 0.677803 1.967510 4.361758 0.091762 H 1.933009 3.028299 6.015392 0.127489 H -1.134150 5.608796 6.551624 0.123140 H -2.263835 4.519438 4.829089 0.088077 H 7.600643 6.278473 9.682144 0.092006 H 5.304342 6.638250 9.867879 0.133927 H 4.718099 3.610877 7.282578 0.131732 H 7.005540 3.374380 7.111823 0.086599 H -2.003956 9.120546 10.440060 0.086170 H -0.951047 7.651085 9.029079 0.121434 H 2.356802 7.944036 11.344765 0.130098 H 1.187233 9.443959 12.671866 0.089581 C 1.913771 12.772108 5.545065 0.083920 C 2.059962 13.792943 4.649347 -0.138533 C 2.866253 13.602748 3.503486 0.071395 C 3.445133 12.349205 3.352203 -0.129786 C 3.222152 11.348321 4.283870 0.089484 C 3.049363 14.673029 2.532576 0.379999 C 2.374494 16.628468 1.610495 0.376661 C 4.238120 15.607048 0.859770 0.375396 C 7.811839 2.146503 0.611125 0.086009 C 8.663911 1.062746 0.545220 -0.143582 C 8.844074 0.243041 1.627571 0.062588 C 8.158873 0.560736 2.774030 -0.139430 C 7.294988 1.637075 2.774030 0.095256 C 7.386493 8.687914 29.052425 0.086696 C 6.268615 8.648586 29.879241 -0.135992 C 5.446077 15.622516 -0.008088 0.063349 C 6.902120 10.801954 28.369402 0.079999 C 5.762092 10.841352 29.177346 -0.145053 C 7.067523 8.931086 25.155002 0.094032 C 6.315876 8.310036 24.166417 -0.137947 C 6.847501 7.219858 23.523237 0.062844 C 8.116005 6.782879 23.856660 -0.148723 C 8.784955 7.450650 24.873405 0.093920 C 6.061889 6.524009 22.476235 0.374019 C 4.081610 6.205697 21.427736 0.368262 C 5.911272 5.030958 20.793843 0.376101 C 0.377998 5.910964 20.790248 0.094055 C 1.749872 5.690660 20.676411 -0.144326 C 2.625563 6.456617 21.419348 0.069085 C 2.092462 7.459195 22.198233 -0.141383 C 0.729449 7.607774 22.279118 0.079047 C 8.491112 2.789173 19.334332 0.082797 C 7.873839 3.661858 20.173131 -0.152245 C 6.555127 4.041740 19.911006 0.057231 C 5.926047 3.492132 18.819069 -0.133967 C 6.637831 2.601753 18.031197 0.103561 C -1.913888 9.836632 20.523630 0.081456 C -2.060086 10.857467 19.627912 -0.142667 C -2.866374 10.667272 18.482051 0.074022 C -3.445243 9.413729 18.330768 -0.125448 C -3.222254 8.412845 19.262435 0.085182 C -3.049491 11.737553 17.511141 0.377579 C -2.374637 13.692992 16.589060 0.374785 C -4.238253 12.671572 15.838335 0.372847 C 6.955342 -0.788973 15.589690 0.087380 C 6.103279 -1.872730 15.523785 -0.142200 C 5.923122 -2.692435 16.606136 0.063301 C 6.608317 -2.374740 17.752595 -0.139280 C 7.472194 -1.298401 17.752595 0.092951 C 7.380586 11.623390 14.073860 0.087501 C 8.498462 11.584062 14.900676 -0.135889 C -5.446209 12.687040 14.970477 0.064580 C -6.902258 13.737430 13.390837 0.082948 C -5.762231 13.776828 14.198781 -0.145944 C 7.699560 11.866562 10.176437 0.092670 C 8.451213 11.245512 9.187852 -0.141158 C 7.919599 10.155334 8.544672 0.064280 C 6.651099 9.718355 8.878095 -0.151115 C 5.982141 10.386126 9.894840 0.099244 C 8.705218 9.459485 7.497670 0.371630 C -4.081698 9.141173 6.449171 0.368158 C 8.855851 7.966434 5.815278 0.379219 C -0.378082 8.846440 5.811683 0.095551 C -1.749954 8.626136 5.697846 -0.146962 C -2.625653 9.392093 6.440783 0.069796 C -2.092562 10.394671 7.219668 -0.138796 C -0.729550 10.543250 7.300553 0.077872 C 6.276032 5.724649 4.355767 0.083175 C 6.893297 6.597334 5.194566 -0.150401 C 8.212006 6.977216 4.932441 0.056562 C 8.841092 6.427608 3.840504 -0.135302 C 8.129318 5.537229 3.052632 0.104792 C 9.297414 1.822357 9.433500 0.081456 C 9.443612 0.801522 10.329218 -0.142667 C 10.249900 0.991717 11.475079 0.074022 C 10.828769 2.245260 11.626362 -0.125448 C 10.605780 3.246144 10.694695 0.085182 C 10.433017 -0.078564 12.445989 0.377579 C 9.758163 -2.034003 13.368070 0.374785 C 11.621779 -1.012583 14.118795 0.372847 C 0.428184 12.447962 14.367440 0.087380 C 1.280247 13.531719 14.433345 -0.142201 C 1.460404 14.351424 13.350994 0.063301 C 0.775209 14.033729 12.204535 -0.139280 C -0.088668 12.957390 12.204535 0.092951 C 0.002940 0.035599 15.883270 0.087501 C -1.114936 0.074927 15.056454 -0.135888 C 12.829735 -1.028051 14.986653 0.064580 C -0.481416 -2.078441 16.566293 0.082948 C 13.145757 -2.117839 15.758349 -0.145944 C -0.316034 -0.207573 19.780693 0.092670 C -1.067687 0.413477 20.769278 -0.141158 C -0.536073 1.503655 21.412458 0.064280 C 0.732427 1.940634 21.079035 -0.151115 C 1.401385 1.272863 20.062290 0.099244 C -1.321692 2.199504 22.459460 0.371630 C 11.465224 2.517816 23.507959 0.368158 C -1.472325 3.692555 24.141852 0.379219 C 7.761608 2.812549 24.145447 0.095551 C 9.133480 3.032853 24.259284 -0.146962 C 10.009179 2.266896 23.516347 0.069796 C 9.476088 1.264318 22.737462 -0.138796 C 8.113076 1.115739 22.656577 0.077872 C 1.107494 5.934340 25.601363 0.083175 C 0.490229 5.061655 24.762564 -0.150401 C -0.828480 4.681773 25.024689 0.056562 C -1.457566 5.231381 26.116626 -0.135302 C -0.745792 6.121760 26.904498 0.104791 C 5.469755 -1.113119 24.412065 0.083920 C 5.323564 -2.133954 25.307783 -0.138533 C 4.517273 -1.943759 26.453644 0.071395 C 3.938393 -0.690216 26.604927 -0.129787 C 4.161374 0.310668 25.673260 0.089484 C 4.334163 -3.014040 27.424554 0.379999 C 5.009032 -4.969479 28.346635 0.376661 C 3.145406 -3.948059 29.097360 0.375396 C -0.428313 9.512486 29.346005 0.086009 C -1.280385 10.596243 29.411910 -0.143582 C -1.460548 11.415948 28.329559 0.062588 C -0.775347 11.098253 27.183100 -0.139430 C 0.088538 10.021914 27.183100 0.095256 C -0.002967 2.971075 0.904705 0.086696 C 1.114911 3.010403 0.077889 -0.135992 C 1.937449 1.907425 0.008088 0.063349 C 0.481406 0.857035 1.587728 0.079999 C 1.621434 0.817637 0.779784 -0.145053 C 0.316003 2.727903 4.802128 0.094032 C 1.067650 3.348953 5.790713 -0.137947 C 0.536025 4.439131 6.433893 0.062844 C -0.732479 4.876110 6.100470 -0.148723 C -1.401429 4.208339 5.083725 0.093920 C 1.321637 5.134980 7.480895 0.374019 C 3.301916 5.453292 8.529394 0.368262 C 1.472254 6.628031 9.163287 0.376101 C 7.005528 5.748025 9.166882 0.094055 C 5.633654 5.968329 9.280719 -0.144326 C 4.757963 5.202372 8.537782 0.069085 C 5.291064 4.199794 7.758897 -0.141383 C 6.654077 4.051215 7.678012 0.079047 C -1.107586 8.869816 10.622798 0.082797 C -0.490313 7.997131 9.783999 -0.152245 C 0.828399 7.617249 10.046124 0.057231 C 1.457479 8.166857 11.138061 -0.133967 C 0.745696 9.057236 11.925933 0.103561 I 2.418369 11.310766 9.078508 -0.440404 I 3.459473 8.079221 6.119942 -0.429920 I -5.123552 11.859017 25.891648 -0.446855 I -3.802316 8.103617 28.128547 -0.442728 I 3.797222 3.165055 3.140406 -0.465457 I 5.872007 -0.559272 29.713279 -0.460010 I -2.418480 8.375290 24.057073 -0.441129 I -3.459551 5.143745 21.098507 -0.429748 I 5.123409 14.794493 10.913083 -0.446771 I 3.802201 11.039093 13.149982 -0.442445 I 10.969946 0.229579 18.118971 -0.465702 I 8.895148 2.376204 14.734714 -0.459995 I 9.802006 3.283699 5.900057 -0.441129 I 10.843077 6.515244 8.858623 -0.429748 I 2.260117 -3.135504 19.044047 -0.446771 I 3.581325 0.619896 16.807148 -0.442445 I -3.586420 11.429410 11.838159 -0.465702 I -1.511622 9.282785 15.222416 -0.459995 I 4.965157 0.348223 20.878622 -0.440404 I 3.924053 3.579768 23.837188 -0.429920 I 12.507078 -0.200028 4.065482 -0.446855 I 11.185842 3.555372 1.828583 -0.442728 I 3.586304 8.493934 26.816724 -0.465457 I 1.511519 12.218261 0.243851 -0.460010 N 2.460162 11.565675 5.378803 -0.169699 N 2.173664 15.660085 2.528382 -0.399881 N 3.386048 16.630440 0.739941 -0.387279 N 4.115556 14.599463 1.707556 -0.386652 N 7.134023 2.413905 1.738712 -0.167140 N 7.686263 9.745653 28.311884 -0.171579 N 8.279912 8.500868 25.507597 -0.168003 N 4.760898 6.906873 22.338433 -0.387050 N 4.585176 5.306241 20.598523 -0.389795 N 6.651105 5.569634 21.764454 -0.379102 N -0.124091 6.834635 21.594298 -0.167568 N 7.885660 2.265969 18.250782 -0.166369 N -2.460269 8.630199 20.357368 -0.165047 N -2.173800 12.724609 17.506947 -0.397267 N -3.386190 13.694964 15.718506 -0.386614 N -4.115682 11.663987 16.686121 -0.384828 N 7.633154 -0.521571 16.717277 -0.171142 N 7.080808 12.681129 13.333319 -0.174484 N 6.487174 11.436344 10.529032 -0.165908 N -4.760993 9.842349 7.359868 -0.384868 N 10.181945 8.241717 5.619958 -0.391812 N 8.116012 8.505110 6.785889 -0.381385 N 0.123998 9.770111 6.615733 -0.167748 N 6.881491 5.201445 3.272217 -0.165625 N 9.843795 3.028790 9.599762 -0.165047 N 9.557326 -1.065620 12.450183 -0.397267 N 10.769716 -2.035975 14.238624 -0.386614 N 11.499208 -0.004998 13.271009 -0.384828 N -0.249628 12.180560 13.239853 -0.171142 N 0.302718 -1.022140 16.623811 -0.174484 N 0.896352 0.222645 19.428098 -0.165908 N -2.622681 1.816640 22.597262 -0.384868 N -2.798419 3.417272 24.337172 -0.391811 N -0.732486 3.153879 23.171241 -0.381385 N 7.259528 1.888878 23.341397 -0.167748 N 0.502035 6.457544 26.684913 -0.165625 N 4.923364 0.093314 24.578327 -0.169699 N 5.209862 -4.001096 27.428748 -0.399881 N 3.997478 -4.971451 29.217189 -0.387279 N 3.267970 -2.940474 28.249574 -0.386652 N 0.249503 9.245084 28.218418 -0.167140 N -0.302737 1.913336 1.645246 -0.171579 N -0.896386 3.158121 4.449533 -0.168003 N 2.622628 4.752116 7.618697 -0.387050 N 2.798350 6.352748 9.358607 -0.389795 N 0.732421 6.089355 8.192676 -0.379103 N 7.507617 4.824354 8.362832 -0.167568 N -0.502134 9.393020 11.706348 -0.166369 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 2.167924 10.141962 6.823935 0.437017 136.907317 0.33314877E+04 0.12306420E+06 21.650460 18.793843 0.329629 1.851647 0.998634 60.391902 180.516134 0.417050 0.397580 -1.140009 0.009277 -0.006546 0.003630 0.011920 -0.008077 -0.008125 0.013425 -0.006841 -0.034017 -0.018768 -0.003083 0.021851 25.675231 26.243594 2.633561 -0.893493 26.401990 -6.914326 24.380109 -0.000001 2 Zn -5.486521 9.589243 26.965012 0.465209 131.769467 0.32483051E+04 0.11921026E+06 21.243637 18.683055 0.347953 1.863914 0.998556 59.434784 176.954351 0.414170 0.402968 -1.136418 0.027768 -0.001754 -0.010313 0.029673 -0.019735 -0.019217 0.014179 0.013631 -0.001195 -0.020703 -0.015820 0.036523 24.616566 27.554311 3.292100 -1.108439 20.792521 5.726308 25.502867 -0.000001 3 Zn 5.849860 4.021634 1.928940 0.466408 132.752635 0.31992709E+04 0.11700572E+06 21.243194 18.433466 0.346397 1.866953 0.998474 59.222707 176.218166 0.420490 0.398285 -1.139348 -0.017049 0.008192 -0.001694 0.018991 -0.001895 -0.011457 0.006718 0.018862 0.002245 -0.013760 -0.004405 0.018165 24.811504 23.814370 -0.456196 4.381571 25.951538 6.379823 24.668603 -0.000000 4 Zn -2.168021 7.206486 21.802500 0.436788 136.897075 0.33320777E+04 0.12309074E+06 21.649751 18.796453 0.328442 1.851320 0.998696 60.395660 180.527485 0.416992 0.397620 -1.139987 -0.009554 -0.006794 0.005740 0.013053 0.008368 0.008955 0.014912 -0.007029 -0.033876 -0.020021 -0.003405 0.023425 25.670481 26.246733 -2.630893 0.891870 26.390685 -6.903313 24.374026 -0.000001 5 Zn 5.486395 12.524719 11.986447 0.464616 131.889554 0.32522310E+04 0.11939374E+06 21.258243 18.695755 0.342514 1.862113 0.998611 59.473771 177.115924 0.413971 0.403029 -1.136343 -0.027586 -0.000311 -0.008492 0.028865 0.019982 0.021088 0.013992 0.015906 -0.002185 -0.021155 -0.017131 0.038286 24.632843 27.580892 -3.293624 1.114094 20.801003 5.723508 25.516633 -0.000001 6 Zn 8.917303 1.086158 16.907505 0.467946 132.741489 0.31983017E+04 0.11696852E+06 21.246775 18.434523 0.344812 1.866492 0.998505 59.213516 176.224492 0.420321 0.398452 -1.139160 0.017571 0.008390 -0.000795 0.019488 0.001799 0.012269 0.007374 0.017387 0.001819 -0.014181 -0.004451 0.018631 24.818828 23.820384 0.465551 -4.381444 25.967164 6.384515 24.668935 -0.000000 7 Zn 9.551547 4.452503 8.154630 0.436788 136.897066 0.33320775E+04 0.12309073E+06 21.649750 18.796452 0.328442 1.851320 0.998696 60.395658 180.527476 0.416992 0.397620 -1.139987 0.009554 0.006794 -0.005740 0.013053 0.008368 0.008955 0.014912 -0.007029 -0.033876 -0.020021 -0.003405 0.023425 25.670480 26.246731 -2.630892 0.891870 26.390683 -6.903312 24.374025 -0.000001 8 Zn 1.897131 -0.865730 17.970683 0.464616 131.889548 0.32522308E+04 0.11939373E+06 21.258242 18.695753 0.342515 1.862113 0.998611 59.473770 177.115917 0.413971 0.403029 -1.136343 0.027586 0.000311 0.008492 0.028865 0.019982 0.021088 0.013992 0.015906 -0.002185 -0.021155 -0.017131 0.038286 24.632842 27.580891 -3.293624 1.114093 20.801002 5.723508 25.516632 -0.000001 9 Zn -1.533777 10.572831 13.049625 0.467946 132.741493 0.31983018E+04 0.11696853E+06 21.246775 18.434524 0.344812 1.866492 0.998505 59.213517 176.224498 0.420321 0.398452 -1.139160 -0.017571 -0.008390 0.000795 0.019488 0.001799 0.012269 0.007374 0.017387 0.001819 -0.014181 -0.004451 0.018631 24.818828 23.820384 0.465552 -4.381443 25.967164 6.384515 24.668937 -0.000000 10 Zn 5.215602 1.517027 23.133195 0.437017 136.907324 0.33314879E+04 0.12306421E+06 21.650461 18.793843 0.329629 1.851647 0.998634 60.391904 180.516141 0.417050 0.397580 -1.140009 -0.009277 0.006546 -0.003630 0.011920 -0.008077 -0.008125 0.013425 -0.006841 -0.034017 -0.018768 -0.003083 0.021851 25.675232 26.243596 2.633562 -0.893493 26.401991 -6.914327 24.380109 -0.000001 11 Zn 12.870047 2.069746 2.992118 0.465209 131.769471 0.32483052E+04 0.11921026E+06 21.243638 18.683056 0.347952 1.863914 0.998556 59.434783 176.954351 0.414170 0.402968 -1.136418 -0.027768 0.001754 0.010313 0.029673 -0.019735 -0.019217 0.014179 0.013631 -0.001195 -0.020703 -0.015820 0.036523 24.616567 27.554312 3.292099 -1.108440 20.792522 5.726308 25.502868 -0.000001 12 Zn 1.533666 7.637355 28.028190 0.466408 132.752639 0.31992710E+04 0.11700572E+06 21.243195 18.433467 0.346397 1.866953 0.998474 59.222708 176.218172 0.420490 0.398285 -1.139348 0.017049 -0.008192 0.001694 0.018991 -0.001895 -0.011457 0.006718 0.018862 0.002245 -0.013760 -0.004405 0.018165 24.811505 23.814372 -0.456196 4.381571 25.951539 6.379823 24.668604 -0.000000 13 H 1.396917 12.927753 6.326946 0.087966 1.562905 0.11760792E+02 0.12587351E+03 2.150849 1.947947 -1.219621 2.284622 0.994973 3.780254 10.696071 0.472998 1.209899 -0.726143 -0.026650 0.016304 0.034609 0.046624 -0.012785 -0.014651 0.002875 -0.015052 -0.031252 -0.022535 -0.000712 0.023247 2.267534 2.056277 0.074927 -0.733448 1.838766 -0.144959 2.907561 -0.000001 14 H 1.624326 14.623142 4.796137 0.133998 1.180633 0.87154960E+01 0.86304819E+02 1.767404 1.669975 -1.083177 2.374558 0.997896 3.289150 8.870102 0.515471 1.199939 -0.729690 -0.019290 0.034449 0.010293 0.040802 -0.009516 -0.013618 0.008706 -0.004785 -0.011740 -0.015908 -0.005433 0.021341 1.799235 1.526494 -0.304861 -0.078320 2.276545 -0.081246 1.594665 -0.000002 15 H 4.000381 12.175067 2.600279 0.134590 1.275601 0.96916662E+01 0.98985043E+02 1.891317 1.784386 -1.227032 2.307655 0.995572 3.456213 9.602207 0.486771 1.232000 -0.721729 0.023942 -0.011831 -0.031934 0.041629 -0.014389 -0.011182 0.005873 0.001178 -0.008442 -0.014728 -0.007134 0.021862 1.919513 1.786990 -0.065856 -0.451975 1.730470 -0.068664 2.241079 0.000000 16 H 3.613486 10.493098 4.152058 0.096695 1.527146 0.11431936E+02 0.12210506E+03 2.153806 1.947236 -1.290485 2.252815 0.994605 3.827132 10.997794 0.461045 1.243795 -0.717509 0.023029 -0.036776 -0.017309 0.046716 -0.008283 -0.017780 0.005759 0.004336 0.021440 -0.016465 -0.007816 0.024281 2.272319 1.898501 -0.586306 -0.041404 3.170046 -0.139627 1.748410 0.000000 17 H 7.704037 -3.163609 29.810340 0.094666 1.549433 0.12091179E+02 0.13179937E+03 2.234000 2.050942 -1.252264 2.272995 0.994607 3.933697 11.657632 0.430717 1.304576 -0.704536 0.003111 0.022793 -0.042930 0.048705 -0.005146 -0.011490 -0.000454 0.005740 0.054312 -0.016354 -0.006389 0.022743 2.320249 1.873667 -0.280261 0.337031 2.392843 -0.649014 2.694237 0.000000 18 H 9.133510 -4.988956 29.696503 0.131062 1.287937 0.10122895E+02 0.10521069E+03 1.965088 1.874445 -1.033855 2.400799 0.997381 3.512315 10.057492 0.452772 1.301583 -0.707215 0.020387 -0.004300 -0.035825 0.041443 -0.002516 -0.008980 -0.004705 -0.013039 0.053447 -0.018519 -0.002250 0.020768 1.998219 1.949209 -0.230433 -0.312452 1.753525 0.222512 2.291922 0.000000 19 H 8.278489 0.041707 3.561903 0.130263 1.313861 0.10123937E+02 0.10513399E+03 1.974033 1.859896 -1.141414 2.344382 0.996600 3.567360 10.182291 0.460313 1.281324 -0.710603 0.004354 -0.017669 0.035629 0.040008 -0.002118 -0.007408 -0.011134 0.010209 0.046296 -0.018045 -0.002968 0.021013 2.008221 1.652706 -0.253247 0.110304 2.075542 -0.400144 2.296414 -0.000001 20 H 6.795855 1.822749 3.561903 0.083587 1.729481 0.13356509E+02 0.14930139E+03 2.402023 2.152501 -1.409771 2.194280 0.991969 4.113855 12.357025 0.421221 1.300843 -0.704846 -0.019094 0.004061 0.041460 0.045825 -0.007825 -0.006501 -0.010609 -0.020802 0.046456 -0.023247 0.001686 0.021561 2.559903 2.416012 -0.446125 -0.780390 2.190539 0.550148 3.073159 -0.000000 21 H 7.956510 7.927148 29.016476 0.088552 1.712327 0.13345826E+02 0.14839586E+03 2.350959 2.127277 -1.255771 2.263821 0.994951 3.959993 11.668116 0.433208 1.271551 -0.712484 0.019440 -0.042391 0.002631 0.046710 0.001782 -0.008200 -0.012310 -0.030994 -0.008424 -0.018995 -0.004554 0.023548 2.455011 2.679784 -0.854196 -0.271297 2.757479 0.172032 1.927769 0.000000 22 H 6.073691 13.742489 0.434378 0.135978 1.192645 0.88635148E+01 0.88381944E+02 1.800219 1.701565 -1.040622 2.393352 0.998316 3.316457 9.055266 0.501448 1.224961 -0.723955 -0.006427 -0.035799 0.018688 0.040892 -0.006856 0.002468 -0.010631 -0.025371 -0.033108 -0.014502 -0.008894 0.023396 1.824170 1.654982 0.146252 -0.260129 2.024688 -0.392994 1.792839 0.000001 23 H 7.119195 11.565110 27.842157 0.088415 1.629490 0.12976822E+02 0.14362249E+03 2.288058 2.107493 -1.302636 2.241151 0.994640 4.001047 11.852431 0.431178 1.283499 -0.709149 0.001976 0.041113 -0.020874 0.046151 -0.014109 -0.001484 -0.003655 -0.016703 -0.040716 -0.015389 -0.007955 0.023344 2.360451 2.056566 0.457674 -0.368594 2.696224 -0.518974 2.328565 -0.000000 24 H 5.211272 11.615869 29.193223 0.133607 1.303030 0.10215974E+02 0.10662179E+03 1.989297 1.889386 -1.110087 2.362127 0.997120 3.572908 10.315575 0.447865 1.310367 -0.704699 -0.020701 0.033608 -0.002691 0.039564 -0.006296 0.000404 -0.011171 -0.025134 -0.011520 -0.013067 -0.007802 0.020869 2.020750 2.164957 -0.402224 -0.185572 2.224711 0.101314 1.672581 0.000000 25 H 6.705723 9.691479 25.595372 0.091762 1.584874 0.11919040E+02 0.12958628E+03 2.282769 2.044793 -1.259140 2.274896 0.993302 3.921039 11.642636 0.428252 1.315494 -0.702374 -0.024826 0.037222 0.018198 0.048301 -0.014589 0.005996 0.008999 0.005966 -0.017259 -0.020104 0.002281 0.017823 2.443423 1.984960 -0.358669 -0.240652 2.793075 0.930916 2.552233 -0.000001 26 H 5.450517 8.630690 23.941738 0.127489 1.413518 0.10809377E+02 0.11399967E+03 2.057120 1.907196 -1.352665 2.237891 0.994605 3.691871 10.587206 0.460237 1.261890 -0.713987 -0.034646 0.017919 -0.006855 0.039603 -0.015708 0.001946 -0.001354 -0.004369 -0.016713 -0.013119 -0.005742 0.018861 2.114848 2.717250 -0.238317 0.339210 1.804137 0.099158 1.823156 -0.000002 27 H 8.517676 6.050193 23.405506 0.123140 1.129279 0.82948830E+01 0.83758014E+02 1.902645 1.766195 -1.560863 2.136530 0.991610 4.064836 12.284128 0.430122 1.410257 -0.678829 0.017788 -0.024392 -0.015437 0.033907 -0.010234 0.003041 0.002321 0.001795 -0.022147 -0.010779 -0.003208 0.013987 1.976237 1.832884 -0.333919 -0.118572 2.279962 0.485739 1.815864 -0.000000 28 H -5.119839 7.139551 25.128041 0.088077 1.414606 0.10582654E+02 0.11280198E+03 2.162310 1.957269 -1.498590 2.151217 0.991496 4.218219 12.810901 0.423298 1.357493 -0.689986 0.042328 -0.018675 0.006295 0.046691 -0.011071 0.004955 0.009654 -0.004902 -0.037052 -0.019653 0.001397 0.018256 2.272645 3.144039 -0.404073 0.376601 1.849426 0.027107 1.824469 0.000000 29 H -0.217117 5.380516 20.274986 0.092006 1.599408 0.12457650E+02 0.13595131E+03 2.234789 2.048136 -1.229486 2.284341 0.995153 3.832874 11.133649 0.444474 1.262736 -0.714796 -0.022692 -0.027988 -0.030394 0.047139 -0.004642 -0.000742 0.016597 -0.008454 0.014281 -0.014496 -0.005974 0.020470 2.319852 2.612480 0.504432 0.533591 2.250771 0.395645 2.096305 -0.000000 30 H 2.079184 5.020739 20.089251 0.133927 1.205427 0.89793361E+01 0.90251759E+02 1.844668 1.736116 -1.028659 2.399335 0.998017 3.402695 9.472279 0.484117 1.258764 -0.715668 0.011636 -0.028302 -0.026967 0.040788 0.000269 0.003095 0.014582 -0.013114 0.012194 -0.011685 -0.007395 0.019081 1.881582 1.852494 -0.233743 -0.199272 2.013432 0.412997 1.778821 -0.000000 31 H 2.665427 8.048112 22.674552 0.131732 1.320314 0.99985483E+01 0.10309823E+03 1.943508 1.817355 -1.253770 2.286265 0.996177 3.552693 9.974186 0.479532 1.238722 -0.719490 0.019584 0.026938 0.017840 0.037782 0.006693 -0.002808 0.010632 -0.021116 -0.017870 -0.014873 -0.004306 0.019179 1.990741 2.284863 0.297757 0.296045 1.911712 0.315060 1.775648 -0.000002 32 H 0.377986 8.284609 22.845307 0.086599 1.571642 0.12032004E+02 0.13049276E+03 2.204926 2.003985 -1.414665 2.185929 0.993906 4.013894 11.717723 0.451207 1.251648 -0.714601 -0.006013 0.034740 0.029018 0.045663 0.008720 0.009009 0.013602 -0.007458 -0.016791 -0.015261 -0.006686 0.021947 2.325839 2.259479 -0.590083 -0.376032 2.470762 0.569963 2.247277 -0.000001 33 H 9.387482 2.538443 19.517070 0.086170 1.290733 0.96678685E+01 0.10103742E+03 2.054204 1.885858 -1.470604 2.164324 0.991494 4.202205 12.755882 0.424850 1.379490 -0.685251 0.043336 -0.005395 0.013811 0.045802 -0.001082 0.011135 0.007272 0.015765 0.015919 -0.014972 -0.002167 0.017139 2.139980 2.912536 -0.368935 0.186927 1.750130 0.068206 1.757276 -0.000000 34 H 8.334573 4.007904 20.928051 0.121434 1.103099 0.82033198E+01 0.82868434E+02 1.893690 1.771136 -1.603582 2.114013 0.990851 4.165060 12.721839 0.422826 1.433987 -0.673845 0.019904 0.009658 0.025891 0.034056 -0.001504 0.009468 -0.000860 0.018823 0.010941 -0.011356 -0.004043 0.015398 1.964625 1.890198 0.097957 0.349344 1.774390 0.383926 2.229286 -0.000000 35 H 5.026724 3.714953 18.612365 0.130098 1.445596 0.11206575E+02 0.11957166E+03 2.116429 1.965427 -1.347521 2.249146 0.993423 3.713958 10.804468 0.444098 1.292624 -0.707853 -0.036786 0.008143 -0.011721 0.039458 -0.003963 0.010381 -0.003408 0.015880 -0.000077 -0.009195 -0.007009 0.016204 2.171307 2.831928 -0.311791 0.156047 1.836027 0.105099 1.845964 0.000000 36 H 6.196293 2.215030 17.285264 0.089581 1.367545 0.10092000E+02 0.10608270E+03 2.111087 1.910117 -1.306702 2.248763 0.992351 4.019603 12.041068 0.429798 1.355733 -0.691643 -0.025835 -0.018054 -0.035912 0.047781 -0.006437 0.011057 0.010756 0.008504 0.000331 -0.019359 0.005631 0.013728 2.240708 1.968148 0.254200 0.423513 2.117624 0.706025 2.636351 0.000000 37 H -1.397037 9.992277 21.305511 0.088193 1.554846 0.11688287E+02 0.12488694E+03 2.141978 1.940767 -1.207938 2.289884 0.995073 3.773190 10.662266 0.474365 1.208446 -0.726462 0.026901 0.015941 0.034963 0.046907 0.012742 0.014711 0.003032 -0.015160 -0.031392 -0.022580 -0.000758 0.023339 2.257760 2.047989 -0.074455 0.728362 1.832094 -0.143953 2.893198 -0.000002 38 H -1.624458 11.687666 19.774702 0.136073 1.173949 0.86539054E+01 0.85532436E+02 1.759402 1.662963 -1.074292 2.378341 0.997905 3.280204 8.833981 0.517134 1.198352 -0.730023 0.018484 0.033836 0.009585 0.039729 0.009618 0.013842 0.009052 -0.004518 -0.011798 -0.016089 -0.005689 0.021778 1.790912 1.520293 0.302541 0.077761 2.264462 -0.080575 1.587979 -0.000002 39 H -4.000488 9.239591 17.578844 0.132510 1.282755 0.97553885E+01 0.99792193E+02 1.898043 1.789962 -1.236048 2.302867 0.995542 3.465081 9.632172 0.486160 1.231613 -0.721836 -0.024928 -0.011581 -0.032274 0.042392 0.014362 0.010809 0.006101 0.000524 -0.009247 -0.014400 -0.007360 0.021761 1.926572 1.793283 0.066263 0.455413 1.735721 -0.068924 2.250711 -0.000000 40 H -3.613582 7.557622 19.130623 0.096801 1.522028 0.11392766E+02 0.12159466E+03 2.149983 1.944748 -1.289199 2.253932 0.994618 3.822952 10.985275 0.460991 1.244883 -0.717279 -0.023624 -0.036794 -0.017204 0.046988 0.008080 0.017443 0.005896 0.004625 0.021583 -0.015969 -0.008054 0.024023 2.267799 1.895456 0.583446 0.041256 3.161501 -0.139669 1.746441 -0.000000 41 H 7.063140 -0.228133 14.831775 0.095891 1.551922 0.12117858E+02 0.13221580E+03 2.240567 2.056447 -1.271984 2.265980 0.994388 3.934818 11.681734 0.428951 1.308701 -0.703699 -0.002337 0.021962 -0.042256 0.047679 0.004913 0.011795 -0.000522 0.005307 0.054413 -0.016228 -0.006711 0.022940 2.327250 1.878521 0.281644 -0.338703 2.400166 -0.652212 2.703064 0.000000 42 H 5.633683 -2.053480 14.717938 0.129781 1.294472 0.10186541E+02 0.10604241E+03 1.972272 1.880782 -1.043038 2.395930 0.997244 3.520246 10.089607 0.451827 1.302212 -0.707102 -0.019973 -0.004395 -0.036313 0.041676 0.002630 0.009080 -0.004879 -0.013073 0.053206 -0.018620 -0.002170 0.020790 2.005648 1.956226 0.231888 0.314667 1.759323 0.224089 2.301396 0.000000 43 H 6.488705 -2.893769 18.540468 0.130169 1.311926 0.10105701E+02 0.10489508E+03 1.971810 1.858010 -1.133768 2.347254 0.996652 3.566045 10.175423 0.460634 1.281035 -0.710658 -0.004475 -0.017627 0.035867 0.040214 0.002175 0.007781 -0.011183 0.009893 0.046467 -0.018098 -0.003161 0.021259 2.005897 1.651199 0.252755 -0.110012 2.073049 -0.399107 2.293442 -0.000001 44 H 7.971324 -1.112727 18.540468 0.086157 1.718971 0.13262557E+02 0.14802396E+03 2.394693 2.146679 -1.412196 2.194508 0.991965 4.101845 12.320795 0.421176 1.302981 -0.704394 0.018598 0.003730 0.040204 0.044454 0.007594 0.006770 -0.010227 -0.020642 0.045576 -0.022974 0.001902 0.021072 2.551624 2.408368 0.443864 0.776542 2.184032 0.547449 3.062472 -0.000001 45 H 6.810575 10.862624 14.037911 0.088633 1.714363 0.13366467E+02 0.14870106E+03 2.354026 2.129855 -1.260375 2.262049 0.994787 3.962658 11.683626 0.432607 1.272667 -0.712240 -0.019754 -0.042302 0.002030 0.046731 -0.001983 0.008089 -0.012582 -0.031130 -0.008676 -0.018930 -0.004939 0.023869 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-1.077305 -0.095173 0.002021 -0.067991 0.116981 0.006432 -0.032991 -0.000911 -0.074983 0.006009 -0.057240 0.019567 0.037673 10.285991 10.736735 1.403193 4.477778 10.238525 -0.031475 9.882715 0.000000 307 N 0.896352 0.222645 19.428098 -0.165908 36.641356 0.49254736E+03 0.11813698E+05 9.473789 7.343491 -0.247177 1.965538 0.997537 27.316364 76.468980 0.621985 0.410571 -1.080004 -0.053266 0.046772 0.088147 0.113114 0.022092 0.032077 -0.020483 0.012418 -0.068845 -0.054514 0.015374 0.039140 11.158659 11.430378 1.372445 -1.388780 10.933725 5.435589 11.111875 0.000000 308 N -2.622681 1.816640 22.597262 -0.384868 44.428875 0.55389999E+03 0.13553709E+05 10.435516 7.544291 0.357220 2.116025 0.999157 29.323036 80.419994 0.649595 0.385333 -1.107567 0.058274 0.098200 0.073765 0.135943 -0.074252 -0.044404 -0.105093 0.085654 0.025665 -0.164435 0.070405 0.094030 13.306219 22.102761 -1.348248 -5.751417 8.120879 2.608961 9.695017 -0.000002 309 N -2.798419 3.417272 24.337172 -0.391811 44.553277 0.55425180E+03 0.13565473E+05 10.429215 7.528091 0.339351 2.103081 0.999389 29.579343 81.151949 0.652656 0.383437 -1.108852 0.080631 -0.062163 -0.101975 0.144099 0.053451 0.105120 -0.088342 -0.026248 -0.144740 -0.177132 0.078680 0.098452 13.423736 20.174119 6.888253 3.594557 11.081208 3.746859 9.015881 -0.000001 310 N -0.732486 3.153879 23.171241 -0.381385 43.894044 0.55886661E+03 0.13741602E+05 10.422856 7.642842 0.258088 2.087525 0.998427 29.452750 81.664586 0.635542 0.391952 -1.099988 -0.125916 -0.034488 0.023019 0.132567 -0.061468 0.040800 -0.003930 -0.211511 0.227796 -0.166384 0.068910 0.097475 12.976654 9.769446 0.534688 -0.797914 14.307403 8.588307 14.853113 -0.000001 311 N 7.259528 1.888878 23.341397 -0.167748 33.673666 0.49370668E+03 0.11823755E+05 8.874121 7.315395 -0.229212 1.970322 0.997215 27.217021 75.616325 0.629190 0.406479 -1.084975 0.111924 0.014666 0.007078 0.113103 -0.008486 -0.011751 0.010576 -0.078137 0.080080 -0.054724 0.015671 0.039053 10.063698 13.522497 1.795607 -0.598526 9.188512 2.474520 7.480085 -0.000000 312 N 0.502035 6.457544 26.684913 -0.165625 36.578774 0.48927398E+03 0.11725334E+05 9.481098 7.315040 -0.260376 1.963100 0.997028 27.316448 76.643901 0.623190 0.410122 -1.079407 -0.045072 -0.077264 -0.065645 0.110953 -0.030876 -0.029823 -0.018330 0.027436 -0.013373 -0.053196 0.010490 0.042706 11.326769 11.563815 1.656204 -0.312782 9.901389 5.553908 12.515103 0.000000 313 N 4.923364 0.093314 24.578327 -0.169699 35.708881 0.49336074E+03 0.11795418E+05 9.219997 7.278620 -0.138383 1.996184 0.998270 27.153361 75.001290 0.636198 0.402684 -1.089180 -0.021776 -0.083929 0.072964 0.113323 -0.013301 -0.002630 0.037747 0.027245 -0.016978 -0.047074 0.011034 0.036040 11.038751 7.453127 -0.266341 -3.277711 13.350877 -4.293736 12.312250 -0.000001 314 N 5.209862 -4.001096 27.428748 -0.399881 46.979296 0.59793555E+03 0.14988612E+05 10.968806 7.925028 0.110181 2.027411 0.998379 30.405481 85.792631 0.620327 0.393893 -1.095999 -0.119418 -0.003506 0.089139 0.149059 0.011575 0.133020 0.002639 -0.160964 -0.010007 -0.179568 0.078063 0.101505 14.220778 9.634014 -5.051920 0.979557 22.140529 -7.030580 10.887792 0.000001 315 N 3.997478 -4.971451 29.217189 -0.387279 45.748745 0.60268721E+03 0.15131383E+05 10.789321 7.965755 0.135001 2.041332 0.997908 30.155069 85.037604 0.617911 0.394815 -1.095813 0.014133 0.106446 -0.096795 0.144568 -0.015000 0.024568 0.128023 0.136814 -0.101575 -0.173961 0.079189 0.094773 13.721365 19.809504 -6.537714 -5.562244 11.513372 1.778518 9.841218 0.000001 316 N 3.267970 -2.940474 28.249574 -0.386652 47.161845 0.60531801E+03 0.15238359E+05 11.065029 8.020279 0.041464 2.008377 0.998056 30.411443 86.326095 0.610555 0.398498 -1.091523 0.097352 -0.101951 0.007956 0.141191 0.123307 -0.004981 0.021016 0.032146 0.264771 -0.169891 0.073799 0.096092 14.223346 13.271409 3.314096 -7.771141 12.236311 -6.485644 17.162317 0.000001 317 N 0.249503 9.245084 28.218418 -0.167140 33.757824 0.49448206E+03 0.11886306E+05 8.986682 7.377476 -0.292495 1.951588 0.996919 27.432048 77.186358 0.617324 0.412759 -1.077247 -0.076941 0.084001 0.003471 0.113965 0.035819 -0.003259 -0.000913 0.005007 0.104203 -0.053302 0.018001 0.035301 10.206512 8.284014 -4.035097 -1.339528 11.095027 0.725090 11.240495 0.000000 318 N -0.302737 1.913336 1.645246 -0.171579 34.062594 0.50076223E+03 0.12072131E+05 9.042529 7.428064 -0.323953 1.937935 0.996875 27.596408 77.694396 0.614897 0.413191 -1.077249 0.095773 0.002866 -0.068265 0.117647 -0.004313 0.031325 -0.002115 -0.076252 0.003583 -0.055989 0.017608 0.038381 10.265750 10.713399 -1.402068 -4.465445 10.221131 -0.030651 9.862722 0.000000 319 N -0.896386 3.158121 4.449533 -0.168003 36.712125 0.49358641E+03 0.11845285E+05 9.486824 7.351732 -0.249310 1.964431 0.997596 27.349389 76.592002 0.621550 0.410627 -1.079928 0.052495 0.047382 0.090782 0.115075 -0.021558 -0.032156 -0.021084 0.011819 -0.066253 -0.054439 0.016206 0.038233 11.176257 11.444108 -1.374768 1.389524 10.953918 5.448685 11.130744 0.000000 320 N 2.622628 4.752116 7.618697 -0.387050 44.506108 0.55495246E+03 0.13585834E+05 10.446423 7.550370 0.353507 2.114502 0.999113 29.353915 80.522138 0.649477 0.385223 -1.107653 -0.054965 0.096837 0.073798 0.133584 0.074989 0.044144 -0.104975 0.082168 0.028453 -0.164021 0.068977 0.095044 13.323162 22.134769 1.350101 5.760084 8.129373 2.611930 9.705344 -0.000001 321 N 2.798350 6.352748 9.358607 -0.389795 44.469475 0.55296265E+03 0.13526252E+05 10.418521 7.520671 0.344633 2.105237 0.999383 29.541627 81.029584 0.652793 0.383574 -1.108737 -0.082398 -0.061955 -0.103855 0.146334 -0.053302 -0.103925 -0.087517 -0.024352 -0.141201 -0.175183 0.077909 0.097274 13.410234 20.153300 -6.881590 -3.591027 11.070534 3.742702 9.006868 -0.000001 322 N 0.732421 6.089355 8.192676 -0.379103 43.875682 0.55849702E+03 0.13730636E+05 10.422215 7.641619 0.257977 2.087371 0.998401 29.438308 81.626577 0.635412 0.392086 -1.099863 0.126463 -0.035603 0.023490 0.133463 0.061093 -0.040256 -0.003134 -0.211644 0.231299 -0.166704 0.070064 0.096640 12.977692 9.769054 -0.535614 0.796979 14.309537 8.590332 14.854486 -0.000001 323 N 7.507617 4.824354 8.362832 -0.167568 33.661463 0.49345125E+03 0.11815628E+05 8.871176 7.312857 -0.231961 1.969660 0.997272 27.209526 75.579037 0.629408 0.406407 -1.085067 -0.111619 0.014428 0.007515 0.112798 0.008166 0.012039 0.010777 -0.077152 0.079872 -0.054232 0.015214 0.039019 10.059997 13.513997 -1.791755 0.598574 9.186721 2.476213 7.479273 -0.000000 324 N -0.502134 9.393020 11.706348 -0.166369 36.636480 0.49013808E+03 0.11752111E+05 9.493928 7.323555 -0.265922 1.960882 0.996957 27.341690 76.753440 0.622518 0.410352 -1.079174 0.047437 -0.077034 -0.064851 0.111311 0.031135 0.029859 -0.017671 0.025686 -0.014391 -0.052809 0.010163 0.042646 11.343820 11.580062 -1.656882 0.316344 9.915969 5.564829 12.535429 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000064 The total net atomic charge of the unit cell is 0.000002 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= 560102 The rms potential error without charges in kcal/mol is= 5.69748 The rms potential error with partial charges in kcal/mol is= 1.34693 The RRMSE value at monopole order= 0.23641 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.33035 The RRMSE value at monopole order with cloud penetration is= 0.23350 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62799 The RRMSE value at dipole order= 0.11022 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61030 The RRMSE value at dipole order with cloud penetration= 0.10712 ****************************************************** 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.