148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.441400 0.000000 0.000000 }, { 0.000000 15.130900 0.000000 }, { 0.000000 0.000000 18.085500 }] Zn 5.720700 8.354224 1.779975 0.812471 Zn 5.720700 6.776676 16.305525 0.812471 Zn 5.720700 14.342126 10.822725 0.812471 Zn 5.720700 0.788774 7.262775 0.812471 H 8.130259 10.092310 0.909701 0.094354 H 10.434557 10.152834 0.933212 0.121556 H 10.388791 6.594046 2.475905 0.118612 H 8.174880 6.663648 2.533779 0.093026 H 8.130259 5.038590 17.175799 0.094354 H 10.434557 4.978066 17.152288 0.121556 H 10.388791 8.536854 15.609595 0.118612 H 8.174880 8.467252 15.551721 0.093026 H 3.311141 12.604040 9.952451 0.094354 H 1.006843 12.543516 9.975962 0.121556 H 1.052609 0.971404 11.518655 0.118612 H 3.266520 0.901802 11.576529 0.093026 H 3.311141 2.526860 8.133049 0.094354 H 1.006843 2.587384 8.109538 0.121556 H 1.052609 14.159496 6.566845 0.118612 H 3.266520 14.229098 6.508971 0.093026 H 3.311141 5.038590 17.175799 0.094354 H 1.006843 4.978066 17.152288 0.121555 H 1.052609 8.536854 15.609595 0.118612 H 3.266520 8.467252 15.551721 0.093026 H 3.311141 10.092310 0.909701 0.094354 H 1.006843 10.152834 0.933212 0.121555 H 1.052609 6.594046 2.475905 0.118612 H 3.266520 6.663648 2.533779 0.093026 H 8.130259 2.526860 8.133049 0.094354 H 10.434557 2.587384 8.109538 0.121555 H 10.388791 14.159496 6.566845 0.118612 H 8.174880 14.229098 6.508971 0.093026 H 8.130259 12.604040 9.952451 0.094354 H 10.434557 12.543516 9.975962 0.121555 H 10.388791 0.971404 11.518655 0.118612 H 8.174880 0.901802 11.576529 0.093026 H 5.720700 14.552900 15.128521 0.131770 H 5.720700 12.053275 0.220643 0.133458 H 5.720700 10.585578 14.558828 0.126330 H 5.720700 0.578000 2.956979 0.131769 H 5.720700 3.077625 17.864857 0.133457 H 5.720700 4.545322 3.526672 0.126330 H 5.720700 8.143450 6.085771 0.131770 H 5.720700 10.643075 9.263393 0.133458 H 5.720700 12.110772 5.516077 0.126330 H 5.720700 6.987450 11.999729 0.131769 H 5.720700 4.487825 8.822107 0.133458 H 5.720700 3.020128 12.569422 0.126330 C 8.590203 9.364514 1.260559 0.113586 C 9.996351 9.406881 1.275028 -0.197590 C 10.702286 8.406728 1.766953 0.116879 C 9.958595 7.364209 2.177494 -0.192943 C 8.622239 7.394471 2.173877 0.108698 C 8.590203 5.766386 16.824941 0.113586 C 9.996351 5.724019 16.810472 -0.197590 C 10.702286 6.724172 16.318547 0.116879 C 9.958595 7.766691 15.908006 -0.192943 C 8.622239 7.736429 15.911623 0.108698 C 2.851197 13.331836 10.303309 0.113586 C 1.445049 13.289469 10.317778 -0.197590 C 0.739114 14.289622 10.809703 0.116879 C 1.482805 0.201241 11.220244 -0.192943 C 2.819161 0.170979 11.216627 0.108698 C 2.851197 1.799064 7.782191 0.113586 C 1.445049 1.841431 7.767722 -0.197590 C 0.739114 0.841278 7.275797 0.116879 C 1.482805 14.929659 6.865256 -0.192943 C 2.819161 14.959921 6.868873 0.108698 C 2.851197 5.766386 16.824941 0.113586 C 1.445049 5.724019 16.810472 -0.197590 C 0.739114 6.724172 16.318547 0.116879 C 1.482805 7.766691 15.908006 -0.192943 C 2.819161 7.736429 15.911623 0.108698 C 2.851197 9.364514 1.260559 0.113586 C 1.445049 9.406881 1.275028 -0.197590 C 0.739114 8.406728 1.766953 0.116879 C 1.482805 7.364209 2.177494 -0.192943 C 2.819161 7.394471 2.173877 0.108698 C 8.590203 1.799064 7.782191 0.113586 C 9.996351 1.841431 7.767722 -0.197590 C 10.702286 0.841278 7.275797 0.116879 C 9.958595 14.929659 6.865256 -0.192943 C 8.622239 14.959921 6.868873 0.108698 C 8.590203 13.331836 10.303309 0.113586 C 9.996351 13.289469 10.317778 -0.197590 C 10.702286 14.289622 10.809703 0.116879 C 9.958595 0.201241 11.220244 -0.192943 C 8.622239 0.170979 11.216627 0.108698 C 5.720700 12.617658 14.620318 -0.012606 C 5.720700 13.690438 15.475762 -0.156052 C 5.720700 13.504328 16.890048 0.147064 C 5.720700 12.195505 17.387400 -0.164709 C 5.720700 11.119698 16.533764 -0.046790 C 5.720700 11.316400 15.133946 -0.139570 C 5.720700 12.846134 13.133690 0.597463 C 5.720700 9.730682 17.085372 0.593755 C 5.720700 14.634606 17.747301 -0.109694 C 5.720700 2.513242 3.465182 -0.012605 C 5.720700 1.440462 2.609738 -0.156054 C 5.720700 1.626572 1.195452 0.147043 C 5.720700 2.935395 0.698100 -0.164711 C 5.720700 4.011202 1.551736 -0.046789 C 5.720700 3.814500 2.951554 -0.139569 C 5.720700 2.284766 4.951810 0.597464 C 5.720700 5.400218 1.000128 0.593756 C 5.720700 0.496294 0.338199 -0.109519 C 5.720700 10.078692 5.577568 -0.012606 C 5.720700 9.005912 6.433012 -0.156052 C 5.720700 9.192022 7.847298 0.147064 C 5.720700 10.500845 8.344650 -0.164709 C 5.720700 11.576652 7.491014 -0.046790 C 5.720700 11.379950 6.091196 -0.139570 C 5.720700 9.850216 4.090940 0.597463 C 5.720700 12.965668 8.042622 0.593755 C 5.720700 8.061744 8.704551 -0.109694 C 5.720700 5.052208 12.507932 -0.012605 C 5.720700 6.124988 11.652488 -0.156054 C 5.720700 5.938878 10.238202 0.147043 C 5.720700 4.630055 9.740850 -0.164711 C 5.720700 3.554248 10.594486 -0.046789 C 5.720700 3.750950 11.994304 -0.139569 C 5.720700 5.280684 13.994560 0.597464 C 5.720700 2.165232 10.042878 0.593755 C 5.720700 7.069156 9.380949 -0.109519 N 7.903719 8.362848 1.709080 -0.189525 N 7.903719 6.768052 16.376420 -0.189525 N 3.537681 14.333502 10.751830 -0.189525 N 3.537681 0.797398 7.333670 -0.189525 N 3.537681 6.768052 16.376420 -0.189525 N 3.537681 8.362848 1.709080 -0.189525 N 7.903719 0.797398 7.333670 -0.189525 N 7.903719 14.333502 10.751830 -0.189525 O 5.720700 9.621739 0.244154 -0.571297 O 5.720700 8.781974 16.273333 -0.547935 O 5.720700 14.044501 12.775597 -0.589870 O 5.720700 11.929202 12.374099 -0.577167 O 5.720700 5.509161 17.841346 -0.571297 O 5.720700 6.348926 1.812167 -0.547935 O 5.720700 1.086399 5.309903 -0.589870 O 5.720700 3.201698 5.711401 -0.577167 O 5.720700 13.074611 9.286904 -0.571297 O 5.720700 13.914376 7.230583 -0.547935 O 5.720700 8.651849 3.732847 -0.589870 O 5.720700 10.767148 3.331349 -0.577167 O 5.720700 2.056289 8.798596 -0.571297 O 5.720700 1.216524 10.854917 -0.547935 O 5.720700 6.479051 14.352653 -0.589870 O 5.720700 4.363752 14.754151 -0.577167 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 5.720700 8.354224 1.779975 0.812471 115.631913 0.21042458E+04 0.68951565E+05 19.435599 15.082533 0.421964 1.971790 0.997235 48.291117 133.759496 0.461079 0.405400 -1.140129 0.000000 0.014672 0.031615 0.034854 -0.000000 0.000000 -0.057157 -0.283448 0.054818 -0.150860 -0.005402 0.156262 25.773532 31.450531 0.000000 -0.000000 19.815046 3.013667 26.055018 -0.000002 2 Zn 5.720700 6.776676 16.305525 0.812471 115.631915 0.21042457E+04 0.68951558E+05 19.435598 15.082531 0.421964 1.971790 0.997235 48.291114 133.759477 0.461079 0.405400 -1.140129 -0.000000 -0.014672 -0.031615 0.034854 0.000000 0.000000 -0.057157 -0.283448 0.054817 -0.150860 -0.005402 0.156262 25.773533 31.450525 0.000000 -0.000000 19.815056 3.013668 26.055020 -0.000002 3 Zn 5.720700 14.342126 10.822725 0.812471 115.631909 0.21042458E+04 0.68951562E+05 19.435599 15.082533 0.421964 1.971790 0.997235 48.291116 133.759493 0.461079 0.405400 -1.140129 -0.000000 -0.014672 0.031615 0.034854 -0.000000 0.000000 0.057157 -0.283448 0.054817 -0.150860 -0.005402 0.156262 25.773531 31.450530 -0.000000 0.000000 19.815046 -3.013667 26.055019 -0.000002 4 Zn 5.720700 0.788774 7.262775 0.812471 115.631915 0.21042457E+04 0.68951559E+05 19.435598 15.082531 0.421964 1.971790 0.997235 48.291114 133.759477 0.461079 0.405400 -1.140129 -0.000000 0.014672 -0.031615 0.034854 0.000000 0.000000 0.057157 -0.283448 0.054817 -0.150860 -0.005402 0.156263 25.773533 31.450524 0.000000 0.000000 19.815055 -3.013668 26.055020 -0.000002 5 H 8.130259 10.092310 0.909701 0.094354 1.191933 0.85165008E+01 0.84358485E+02 1.817694 1.674971 -0.908258 2.444680 0.998715 3.453763 9.501635 0.500558 1.235334 -0.720029 -0.024429 0.039607 -0.014656 0.048788 -0.002155 -0.000321 -0.012590 -0.013578 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 -0.551394 0.292345 2.063406 -0.309957 1.576530 0.000000 6 H 10.434557 10.152834 0.933212 0.121556 1.041696 0.75548226E+01 0.71532245E+02 1.561605 1.503663 -0.851536 2.476605 0.999370 3.124392 7.997983 0.576396 1.122297 -0.748772 0.015597 0.027439 -0.011271 0.033514 0.000898 0.000112 -0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562111 1.718373 0.234583 -0.100629 1.671610 -0.165254 1.296350 0.000000 7 H 10.388791 6.594046 2.475905 0.118612 1.064561 0.77455380E+01 0.73832621E+02 1.588200 1.525318 -0.854348 2.472976 0.999319 3.156099 8.119299 0.570438 1.126421 -0.747721 0.013605 -0.027571 0.010694 0.032552 -0.000269 -0.000877 -0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592328 1.752300 -0.259524 0.103094 1.685058 -0.201660 1.339627 0.000001 8 H 8.174880 6.663648 2.533779 0.093026 1.182977 0.83913203E+01 0.82539525E+02 1.789264 1.648113 -0.818608 2.486027 0.999433 3.378809 9.164027 0.512979 1.213878 -0.725572 -0.021732 -0.033927 0.023061 0.046423 -0.000584 -0.004596 -0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 0.551616 -0.237266 2.047945 -0.304821 1.540649 0.000001 9 H 8.130259 5.038590 17.175799 0.094354 1.191932 0.85164925E+01 0.84358392E+02 1.817694 1.674971 -0.908256 2.444681 0.998715 3.453762 9.501635 0.500557 1.235335 -0.720029 -0.024429 -0.039607 0.014656 0.048788 0.002155 0.000320 -0.012590 -0.013579 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 0.551394 -0.292345 2.063406 -0.309957 1.576530 0.000000 10 H 10.434557 4.978066 17.152288 0.121556 1.041696 0.75548193E+01 0.71532209E+02 1.561605 1.503663 -0.851536 2.476605 0.999370 3.124391 7.997981 0.576395 1.122298 -0.748772 0.015597 -0.027439 0.011271 0.033514 -0.000898 -0.000112 -0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562111 1.718373 -0.234583 0.100629 1.671610 -0.165254 1.296350 0.000000 11 H 10.388791 8.536854 15.609595 0.118612 1.064561 0.77455386E+01 0.73832631E+02 1.588201 1.525319 -0.854348 2.472976 0.999319 3.156099 8.119300 0.570438 1.126421 -0.747720 0.013605 0.027571 -0.010694 0.032552 0.000269 0.000877 -0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592328 1.752301 0.259524 -0.103094 1.685058 -0.201660 1.339627 0.000001 12 H 8.174880 8.467252 15.551721 0.093026 1.182977 0.83913203E+01 0.82539528E+02 1.789264 1.648114 -0.818608 2.486027 0.999433 3.378809 9.164028 0.512978 1.213879 -0.725572 -0.021732 0.033927 -0.023061 0.046423 0.000584 0.004596 -0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026597 -0.551616 0.237266 2.047946 -0.304821 1.540649 0.000001 13 H 3.311141 12.604040 9.952451 0.094354 1.191932 0.85164966E+01 0.84358436E+02 1.817694 1.674970 -0.908258 2.444680 0.998715 3.453762 9.501633 0.500557 1.235335 -0.720029 0.024429 -0.039607 -0.014656 0.048788 -0.002155 0.000321 0.012590 -0.013578 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 -0.551394 -0.292345 2.063406 0.309957 1.576530 0.000000 14 H 1.006843 12.543516 9.975962 0.121556 1.041696 0.75548200E+01 0.71532219E+02 1.561605 1.503663 -0.851536 2.476605 0.999370 3.124391 7.997982 0.576395 1.122298 -0.748772 -0.015597 -0.027439 -0.011271 0.033514 0.000898 -0.000112 0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562111 1.718373 0.234583 0.100629 1.671610 0.165254 1.296350 0.000000 15 H 1.052609 0.971404 11.518655 0.118612 1.064561 0.77455367E+01 0.73832601E+02 1.588200 1.525318 -0.854348 2.472976 0.999319 3.156099 8.119297 0.570439 1.126420 -0.747721 -0.013605 0.027571 0.010694 0.032552 -0.000269 0.000877 0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592328 1.752300 -0.259523 -0.103094 1.685057 0.201660 1.339626 0.000001 16 H 3.266520 0.901802 11.576529 0.093026 1.182977 0.83913203E+01 0.82539525E+02 1.789264 1.648113 -0.818608 2.486027 0.999433 3.378809 9.164027 0.512979 1.213878 -0.725572 0.021732 0.033927 0.023061 0.046423 -0.000584 0.004596 0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 0.551616 0.237266 2.047945 0.304821 1.540649 0.000001 17 H 3.311141 2.526860 8.133049 0.094354 1.191932 0.85164926E+01 0.84358390E+02 1.817694 1.674970 -0.908256 2.444681 0.998715 3.453762 9.501634 0.500557 1.235335 -0.720029 0.024429 0.039607 0.014656 0.048788 0.002155 -0.000320 0.012590 -0.013579 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 0.551394 0.292345 2.063406 0.309957 1.576530 0.000000 18 H 1.006843 2.587384 8.109538 0.121556 1.041695 0.75548183E+01 0.71532197E+02 1.561605 1.503663 -0.851536 2.476605 0.999370 3.124391 7.997981 0.576395 1.122298 -0.748772 -0.015597 0.027439 0.011271 0.033514 -0.000898 0.000112 0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562111 1.718373 -0.234583 -0.100629 1.671610 0.165254 1.296350 0.000000 19 H 1.052609 14.159496 6.566845 0.118612 1.064561 0.77455373E+01 0.73832611E+02 1.588200 1.525318 -0.854348 2.472976 0.999319 3.156099 8.119298 0.570438 1.126421 -0.747721 -0.013605 -0.027571 -0.010694 0.032552 0.000269 -0.000877 0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592328 1.752300 0.259523 0.103094 1.685057 0.201660 1.339626 0.000001 20 H 3.266520 14.229098 6.508971 0.093026 1.182977 0.83913203E+01 0.82539525E+02 1.789264 1.648113 -0.818607 2.486027 0.999433 3.378809 9.164027 0.512979 1.213878 -0.725572 0.021732 -0.033927 -0.023061 0.046423 0.000584 -0.004596 0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 -0.551616 -0.237266 2.047945 0.304821 1.540649 0.000001 21 H 3.311141 5.038590 17.175799 0.094354 1.191932 0.85164926E+01 0.84358390E+02 1.817694 1.674970 -0.908256 2.444681 0.998715 3.453762 9.501634 0.500557 1.235335 -0.720029 0.024429 -0.039607 0.014656 0.048788 -0.002155 -0.000320 -0.012590 -0.013579 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 -0.551394 0.292345 2.063406 -0.309957 1.576530 0.000000 22 H 1.006843 4.978066 17.152288 0.121555 1.041697 0.75548289E+01 0.71532319E+02 1.561606 1.503664 -0.851537 2.476605 0.999370 3.124393 7.997986 0.576395 1.122297 -0.748772 -0.015597 -0.027439 0.011271 0.033514 0.000898 0.000112 -0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562112 1.718374 0.234584 -0.100629 1.671611 -0.165254 1.296351 0.000000 23 H 1.052609 8.536854 15.609595 0.118612 1.064561 0.77455325E+01 0.73832559E+02 1.588200 1.525318 -0.854347 2.472977 0.999319 3.156098 8.119297 0.570438 1.126421 -0.747720 -0.013605 0.027571 -0.010694 0.032552 -0.000269 -0.000877 -0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592328 1.752300 -0.259523 0.103094 1.685057 -0.201660 1.339626 0.000001 24 H 3.266520 8.467252 15.551721 0.093026 1.182977 0.83913190E+01 0.82539509E+02 1.789264 1.648113 -0.818607 2.486027 0.999433 3.378809 9.164027 0.512979 1.213878 -0.725572 0.021732 0.033927 -0.023061 0.046423 -0.000584 -0.004596 -0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 0.551616 -0.237266 2.047945 -0.304821 1.540649 0.000001 25 H 3.311141 10.092310 0.909701 0.094354 1.191933 0.85165008E+01 0.84358485E+02 1.817694 1.674971 -0.908258 2.444680 0.998715 3.453763 9.501635 0.500558 1.235334 -0.720029 0.024429 0.039607 -0.014656 0.048788 0.002155 0.000321 -0.012590 -0.013578 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 0.551394 -0.292345 2.063406 -0.309957 1.576530 0.000000 26 H 1.006843 10.152834 0.933212 0.121555 1.041696 0.75548269E+01 0.71532303E+02 1.561606 1.503664 -0.851537 2.476605 0.999370 3.124392 7.997986 0.576395 1.122298 -0.748772 -0.015597 0.027439 -0.011271 0.033514 -0.000898 -0.000112 -0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562112 1.718375 -0.234584 0.100629 1.671612 -0.165255 1.296351 0.000000 27 H 1.052609 6.594046 2.475905 0.118612 1.064561 0.77455319E+01 0.73832549E+02 1.588200 1.525318 -0.854347 2.472976 0.999319 3.156098 8.119296 0.570438 1.126421 -0.747720 -0.013605 -0.027571 0.010694 0.032552 0.000269 0.000877 -0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592328 1.752300 0.259523 -0.103094 1.685057 -0.201660 1.339626 0.000001 28 H 3.266520 6.663648 2.533779 0.093026 1.182977 0.83913230E+01 0.82539556E+02 1.789264 1.648113 -0.818608 2.486027 0.999433 3.378810 9.164029 0.512979 1.213878 -0.725572 0.021732 -0.033927 0.023061 0.046423 0.000584 0.004596 -0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 -0.551616 0.237266 2.047945 -0.304821 1.540649 0.000001 29 H 8.130259 2.526860 8.133049 0.094354 1.191931 0.85164883E+01 0.84358342E+02 1.817694 1.674970 -0.908256 2.444681 0.998715 3.453761 9.501633 0.500557 1.235336 -0.720028 -0.024429 0.039607 0.014656 0.048788 -0.002155 0.000320 0.012590 -0.013579 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 -0.551394 -0.292345 2.063406 0.309957 1.576530 0.000000 30 H 10.434557 2.587384 8.109538 0.121555 1.041696 0.75548263E+01 0.71532293E+02 1.561606 1.503664 -0.851537 2.476605 0.999370 3.124392 7.997985 0.576395 1.122298 -0.748772 0.015597 0.027439 0.011271 0.033514 0.000898 -0.000112 0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562112 1.718374 0.234584 0.100629 1.671611 0.165255 1.296351 0.000000 31 H 10.388791 14.159496 6.566845 0.118612 1.064560 0.77455295E+01 0.73832517E+02 1.588199 1.525317 -0.854347 2.472977 0.999319 3.156098 8.119294 0.570439 1.126421 -0.747721 0.013605 -0.027571 -0.010694 0.032552 -0.000269 0.000877 0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592327 1.752299 -0.259523 -0.103094 1.685056 0.201660 1.339626 0.000001 32 H 8.174880 14.229098 6.508971 0.093026 1.182977 0.83913189E+01 0.82539506E+02 1.789263 1.648113 -0.818607 2.486027 0.999433 3.378809 9.164026 0.512979 1.213878 -0.725572 -0.021732 -0.033927 -0.023061 0.046423 -0.000584 0.004596 0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 0.551615 0.237266 2.047945 0.304821 1.540648 0.000001 33 H 8.130259 12.604040 9.952451 0.094354 1.191933 0.85165009E+01 0.84358484E+02 1.817694 1.674970 -0.908258 2.444680 0.998715 3.453763 9.501634 0.500558 1.235334 -0.720029 -0.024429 -0.039607 -0.014656 0.048788 0.002155 -0.000321 0.012590 -0.013578 -0.034397 -0.016943 -0.001154 0.018096 1.902255 2.066828 0.551394 0.292345 2.063406 0.309957 1.576530 0.000000 34 H 10.434557 12.543516 9.975962 0.121555 1.041696 0.75548252E+01 0.71532281E+02 1.561606 1.503664 -0.851537 2.476605 0.999370 3.124392 7.997985 0.576395 1.122298 -0.748772 0.015597 -0.027439 -0.011271 0.033514 -0.000898 0.000112 0.011700 -0.005853 -0.032894 -0.016480 0.002517 0.013963 1.562112 1.718374 -0.234584 -0.100629 1.671611 0.165254 1.296351 0.000000 35 H 10.388791 0.971404 11.518655 0.118612 1.064560 0.77455272E+01 0.73832485E+02 1.588198 1.525317 -0.854347 2.472977 0.999319 3.156098 8.119292 0.570439 1.126420 -0.747721 0.013605 0.027571 0.010694 0.032552 0.000269 -0.000877 0.010805 -0.007340 -0.040654 -0.017739 0.003145 0.014594 1.592326 1.752298 0.259523 0.103094 1.685055 0.201660 1.339625 0.000001 36 H 8.174880 0.901802 11.576529 0.093026 1.182977 0.83913203E+01 0.82539525E+02 1.789264 1.648113 -0.818608 2.486027 0.999433 3.378809 9.164027 0.512979 1.213878 -0.725572 -0.021732 0.033927 0.023061 0.046423 0.000584 -0.004596 0.013968 -0.010880 -0.027338 -0.017611 0.000098 0.017513 1.871730 2.026596 -0.551616 -0.237266 2.047945 0.304821 1.540649 0.000001 37 H 5.720700 14.552900 15.128521 0.131770 1.186057 0.87563543E+01 0.87517805E+02 1.824177 1.712138 -1.161282 2.343084 0.996617 3.435912 9.558895 0.488143 1.255410 -0.715665 0.000000 0.037417 -0.014293 0.040054 -0.000000 -0.000000 -0.001850 -0.022802 -0.020625 -0.007964 -0.007031 0.014995 1.880810 1.389753 0.000000 0.000000 2.283974 -0.305790 1.968705 0.000001 38 H 5.720700 12.053275 0.220643 0.133458 1.082149 0.78547833E+01 0.77069912E+02 1.772390 1.663075 -1.085957 2.380798 0.997224 3.473983 9.851731 0.472754 1.320446 -0.700569 0.000000 -0.004221 0.041070 0.041287 -0.000000 -0.000000 0.003459 -0.003258 0.038296 -0.008012 -0.005412 0.013424 1.836003 1.395151 0.000000 -0.000000 1.829155 -0.211720 2.283702 0.000000 39 H 5.720700 10.585578 14.558828 0.126330 1.170081 0.87779448E+01 0.87977191E+02 1.810087 1.712959 -1.334691 2.251255 0.995017 3.583022 10.052571 0.487525 1.253523 -0.714391 0.000000 -0.032528 -0.026820 0.042159 0.000000 -0.000000 0.012241 -0.013260 -0.009330 -0.010943 -0.005075 0.016018 1.861399 1.417128 -0.000000 0.000000 2.222609 0.218441 1.944461 0.000000 40 H 5.720700 0.578000 2.956979 0.131769 1.186074 0.87565065E+01 0.87519729E+02 1.824196 1.712154 -1.161302 2.343073 0.996616 3.435939 9.559000 0.488140 1.255412 -0.715664 -0.000000 -0.037417 0.014294 0.040054 0.000000 0.000000 -0.001851 -0.022802 -0.020627 -0.007963 -0.007032 0.014995 1.880831 1.389765 0.000000 -0.000000 2.284001 -0.305795 1.968727 0.000001 41 H 5.720700 3.077625 17.864857 0.133457 1.082170 0.78549771E+01 0.77072329E+02 1.772417 1.663097 -1.085980 2.380786 0.997224 3.474021 9.851888 0.472749 1.320449 -0.700568 -0.000000 0.004222 -0.041071 0.041287 0.000000 0.000000 0.003458 -0.003256 0.038298 -0.008011 -0.005413 0.013424 1.836031 1.395169 0.000000 -0.000000 1.829184 -0.211725 2.283740 0.000000 42 H 5.720700 4.545322 3.526672 0.126330 1.170082 0.87779535E+01 0.87977293E+02 1.810087 1.712959 -1.334691 2.251254 0.995017 3.583023 10.052572 0.487525 1.253522 -0.714392 -0.000000 0.032528 0.026820 0.042159 0.000000 -0.000000 0.012241 -0.013260 -0.009330 -0.010943 -0.005075 0.016018 1.861400 1.417128 -0.000000 -0.000000 2.222609 0.218441 1.944462 0.000000 43 H 5.720700 8.143450 6.085771 0.131770 1.186058 0.87563583E+01 0.87517850E+02 1.824177 1.712138 -1.161282 2.343083 0.996617 3.435913 9.558896 0.488144 1.255409 -0.715665 0.000000 -0.037417 -0.014293 0.040054 -0.000000 -0.000000 0.001850 -0.022802 -0.020625 -0.007964 -0.007031 0.014995 1.880810 1.389753 -0.000000 0.000000 2.283973 0.305790 1.968704 0.000001 44 H 5.720700 10.643075 9.263393 0.133458 1.082149 0.78547846E+01 0.77069928E+02 1.772391 1.663075 -1.085957 2.380798 0.997224 3.473983 9.851731 0.472754 1.320446 -0.700569 -0.000000 0.004221 0.041070 0.041287 0.000000 -0.000000 -0.003459 -0.003258 0.038296 -0.008012 -0.005412 0.013424 1.836003 1.395151 -0.000000 -0.000000 1.829155 0.211720 2.283702 0.000000 45 H 5.720700 12.110772 5.516077 0.126330 1.170081 0.87779495E+01 0.87977248E+02 1.810087 1.712959 -1.334691 2.251255 0.995017 3.583022 10.052571 0.487525 1.253523 -0.714391 -0.000000 0.032528 -0.026820 0.042159 -0.000000 -0.000000 -0.012241 -0.013260 -0.009330 -0.010943 -0.005075 0.016018 1.861400 1.417128 -0.000000 -0.000000 2.222608 -0.218441 1.944462 0.000000 46 H 5.720700 6.987450 11.999729 0.131769 1.186074 0.87565051E+01 0.87519709E+02 1.824196 1.712154 -1.161302 2.343073 0.996616 3.435939 9.558999 0.488141 1.255411 -0.715664 -0.000000 0.037417 0.014294 0.040054 -0.000000 -0.000000 0.001851 -0.022802 -0.020627 -0.007963 -0.007032 0.014995 1.880830 1.389764 0.000000 0.000000 2.284000 0.305795 1.968726 0.000001 47 H 5.720700 4.487825 8.822107 0.133458 1.082170 0.78549741E+01 0.77072296E+02 1.772417 1.663097 -1.085980 2.380786 0.997224 3.474020 9.851887 0.472749 1.320450 -0.700568 -0.000000 -0.004222 -0.041071 0.041287 0.000000 -0.000000 -0.003458 -0.003256 0.038298 -0.008011 -0.005413 0.013424 1.836031 1.395169 -0.000000 0.000000 1.829184 0.211725 2.283740 0.000000 48 H 5.720700 3.020128 12.569422 0.126330 1.170082 0.87779504E+01 0.87977256E+02 1.810087 1.712959 -1.334691 2.251254 0.995017 3.583022 10.052570 0.487525 1.253522 -0.714391 -0.000000 -0.032528 0.026820 0.042159 0.000000 -0.000000 -0.012241 -0.013260 -0.009330 -0.010943 -0.005075 0.016018 1.861400 1.417128 -0.000000 0.000000 2.222609 -0.218441 1.944462 0.000000 49 C 8.590203 9.364514 1.260559 0.113586 24.814528 0.30627027E+03 0.66122762E+04 7.504366 5.889943 0.274137 2.117567 0.999778 25.137762 69.790446 0.667900 0.424765 -1.056431 -0.000343 -0.032492 0.031457 0.045226 -0.020034 0.005324 0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799575 14.088752 -0.673951 0.417352 7.391851 -1.428140 4.918123 0.000000 50 C 9.996351 9.406881 1.275028 -0.197590 31.644651 0.41265241E+03 0.95609684E+04 8.688131 6.757691 0.241051 2.050766 0.999831 29.134509 82.730291 0.637008 0.414996 -1.066758 -0.014916 0.001434 0.007197 0.016623 0.022010 -0.013643 -0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030238 10.338390 18.089091 -1.308459 0.683925 7.710582 -1.168383 5.215499 0.000000 51 C 10.702286 8.406728 1.766953 0.116879 33.555447 0.35415336E+03 0.78879654E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262273 70.044669 0.645890 0.425769 -1.061278 0.001964 0.000026 0.011050 0.011223 0.002376 -0.002436 0.007374 0.007311 0.020216 -0.011106 0.000986 0.010121 12.583630 24.754482 0.181527 0.010623 7.577853 -1.117264 5.418554 0.000001 52 C 9.958595 7.364209 2.177494 -0.192943 31.824944 0.39883316E+03 0.91753654E+04 8.723642 6.654204 0.229224 2.050234 0.999851 28.944701 82.278286 0.639502 0.416325 -1.064403 -0.005559 0.014029 -0.000504 0.015099 -0.021195 0.004996 -0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481869 18.560791 1.365531 -0.649463 7.598218 -1.272611 5.286598 0.000001 53 C 8.622239 7.394471 2.173877 0.108698 24.626332 0.29013698E+03 0.61892074E+04 7.451585 5.729587 0.226643 2.102624 0.999819 25.003902 69.347369 0.676705 0.424302 -1.055112 -0.010165 0.051171 -0.006646 0.052592 0.012807 -0.013968 0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817774 14.384114 0.370684 -0.242551 7.240798 -1.408245 4.828411 0.000000 54 C 8.590203 5.766386 16.824941 0.113586 24.814524 0.30627022E+03 0.66122748E+04 7.504365 5.889942 0.274137 2.117567 0.999778 25.137759 69.790431 0.667900 0.424765 -1.056431 -0.000343 0.032492 -0.031457 0.045226 0.020034 -0.005324 0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799574 14.088749 0.673951 -0.417354 7.391851 -1.428140 4.918123 0.000000 55 C 9.996351 5.724019 16.810472 -0.197590 31.644652 0.41265242E+03 0.95609686E+04 8.688131 6.757691 0.241051 2.050766 0.999831 29.134509 82.730289 0.637008 0.414996 -1.066758 -0.014916 -0.001434 -0.007197 0.016623 -0.022010 0.013643 -0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030238 10.338390 18.089089 1.308459 -0.683926 7.710583 -1.168383 5.215499 0.000000 56 C 10.702286 6.724172 16.318547 0.116879 33.555445 0.35415334E+03 0.78879647E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262272 70.044666 0.645890 0.425769 -1.061278 0.001964 -0.000026 -0.011050 0.011223 -0.002376 0.002436 0.007374 0.007311 0.020216 -0.011106 0.000986 0.010121 12.583629 24.754480 -0.181527 -0.010623 7.577854 -1.117264 5.418554 0.000000 57 C 9.958595 7.766691 15.908006 -0.192943 31.824948 0.39883320E+03 0.91753667E+04 8.723643 6.654204 0.229224 2.050234 0.999851 28.944703 82.278293 0.639502 0.416325 -1.064403 -0.005559 -0.014029 0.000504 0.015099 0.021195 -0.004996 -0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481870 18.560791 -1.365532 0.649463 7.598220 -1.272611 5.286598 0.000001 58 C 8.622239 7.736429 15.911623 0.108698 24.626332 0.29013696E+03 0.61892069E+04 7.451585 5.729587 0.226643 2.102624 0.999819 25.003901 69.347365 0.676705 0.424302 -1.055112 -0.010165 -0.051171 0.006646 0.052592 -0.012807 0.013968 0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817775 14.384114 -0.370684 0.242551 7.240799 -1.408245 4.828411 0.000000 59 C 2.851197 13.331836 10.303309 0.113586 24.814527 0.30627026E+03 0.66122760E+04 7.504366 5.889943 0.274137 2.117567 0.999778 25.137761 69.790444 0.667900 0.424765 -1.056431 0.000343 0.032492 0.031457 0.045226 -0.020034 -0.005324 -0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799575 14.088752 -0.673951 -0.417352 7.391851 1.428140 4.918123 0.000000 60 C 1.445049 13.289469 10.317778 -0.197590 31.644652 0.41265243E+03 0.95609690E+04 8.688131 6.757691 0.241051 2.050766 0.999831 29.134509 82.730294 0.637008 0.414996 -1.066758 0.014916 -0.001434 0.007197 0.016623 0.022010 0.013643 0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030238 10.338391 18.089091 -1.308459 -0.683925 7.710582 1.168383 5.215499 0.000000 61 C 0.739114 14.289622 10.809703 0.116879 33.555447 0.35415336E+03 0.78879654E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262273 70.044670 0.645890 0.425769 -1.061278 -0.001964 -0.000026 0.011050 0.011224 0.002376 0.002436 -0.007374 0.007311 0.020216 -0.011106 0.000986 0.010121 12.583630 24.754483 0.181527 -0.010623 7.577853 1.117264 5.418554 0.000000 62 C 1.482805 0.201241 11.220244 -0.192943 31.824946 0.39883318E+03 0.91753660E+04 8.723642 6.654204 0.229224 2.050234 0.999851 28.944702 82.278287 0.639502 0.416325 -1.064403 0.005559 -0.014029 -0.000504 0.015099 -0.021195 -0.004996 0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481869 18.560791 1.365532 0.649464 7.598218 1.272611 5.286598 0.000001 63 C 2.819161 0.170979 11.216627 0.108698 24.626332 0.29013698E+03 0.61892075E+04 7.451586 5.729587 0.226643 2.102624 0.999819 25.003902 69.347370 0.676705 0.424302 -1.055112 0.010165 -0.051171 -0.006646 0.052592 0.012807 0.013968 -0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817775 14.384114 0.370685 0.242551 7.240798 1.408245 4.828411 0.000000 64 C 2.851197 1.799064 7.782191 0.113586 24.814523 0.30627021E+03 0.66122744E+04 7.504365 5.889942 0.274137 2.117567 0.999778 25.137758 69.790430 0.667900 0.424765 -1.056431 0.000343 -0.032492 -0.031457 0.045226 0.020034 0.005324 -0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799574 14.088749 0.673951 0.417354 7.391851 1.428140 4.918123 -0.000000 65 C 1.445049 1.841431 7.767722 -0.197590 31.644652 0.41265243E+03 0.95609689E+04 8.688131 6.757691 0.241051 2.050766 0.999831 29.134509 82.730291 0.637008 0.414996 -1.066758 0.014916 0.001434 -0.007197 0.016623 -0.022010 -0.013643 0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030238 10.338391 18.089090 1.308459 0.683926 7.710583 1.168383 5.215499 0.000000 66 C 0.739114 0.841278 7.275797 0.116879 33.555446 0.35415336E+03 0.78879652E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262273 70.044667 0.645890 0.425769 -1.061278 -0.001964 0.000026 -0.011050 0.011223 -0.002376 -0.002436 -0.007374 0.007311 0.020216 -0.011106 0.000986 0.010120 12.583629 24.754480 -0.181527 0.010623 7.577853 1.117264 5.418554 0.000000 67 C 1.482805 14.929659 6.865256 -0.192943 31.824948 0.39883320E+03 0.91753666E+04 8.723643 6.654204 0.229224 2.050234 0.999851 28.944703 82.278290 0.639502 0.416325 -1.064403 0.005559 0.014029 0.000504 0.015099 0.021195 0.004996 0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481869 18.560790 -1.365532 -0.649463 7.598220 1.272611 5.286598 0.000001 68 C 2.819161 14.959921 6.868873 0.108698 24.626331 0.29013695E+03 0.61892065E+04 7.451585 5.729587 0.226643 2.102624 0.999819 25.003900 69.347363 0.676705 0.424302 -1.055112 0.010165 0.051171 0.006646 0.052592 -0.012807 -0.013968 -0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817775 14.384113 -0.370684 -0.242551 7.240799 1.408245 4.828411 0.000000 69 C 2.851197 5.766386 16.824941 0.113586 24.814526 0.30627025E+03 0.66122755E+04 7.504365 5.889942 0.274137 2.117567 0.999778 25.137760 69.790434 0.667900 0.424765 -1.056431 0.000343 0.032492 -0.031457 0.045226 -0.020034 0.005324 0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799575 14.088750 -0.673951 0.417354 7.391851 -1.428140 4.918123 0.000000 70 C 1.445049 5.724019 16.810472 -0.197590 31.644641 0.41265224E+03 0.95609634E+04 8.688128 6.757689 0.241051 2.050766 0.999831 29.134504 82.730269 0.637008 0.414996 -1.066758 0.014916 -0.001434 -0.007196 0.016623 0.022010 -0.013643 -0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030239 10.338387 18.089083 -1.308458 0.683926 7.710581 -1.168383 5.215497 0.000000 71 C 0.739114 6.724172 16.318547 0.116879 33.555443 0.35415331E+03 0.78879640E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262271 70.044662 0.645890 0.425769 -1.061278 -0.001964 -0.000026 -0.011050 0.011224 0.002376 -0.002436 0.007374 0.007311 0.020216 -0.011106 0.000986 0.010120 12.583629 24.754479 0.181527 0.010623 7.577853 -1.117264 5.418554 0.000001 72 C 1.482805 7.766691 15.908006 -0.192943 31.824958 0.39883336E+03 0.91753712E+04 8.723645 6.654206 0.229223 2.050234 0.999851 28.944708 82.278312 0.639502 0.416325 -1.064403 0.005559 -0.014029 0.000504 0.015099 -0.021195 0.004996 -0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481872 18.560796 1.365532 -0.649463 7.598221 -1.272611 5.286599 0.000001 73 C 2.819161 7.736429 15.911623 0.108698 24.626331 0.29013694E+03 0.61892063E+04 7.451585 5.729587 0.226643 2.102624 0.999819 25.003900 69.347362 0.676705 0.424302 -1.055112 0.010165 -0.051171 0.006646 0.052592 0.012807 -0.013968 0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817775 14.384113 0.370684 -0.242551 7.240799 -1.408245 4.828411 0.000000 74 C 2.851197 9.364514 1.260559 0.113586 24.814528 0.30627027E+03 0.66122762E+04 7.504366 5.889943 0.274137 2.117567 0.999778 25.137762 69.790445 0.667900 0.424765 -1.056431 0.000343 -0.032492 0.031457 0.045226 0.020034 -0.005324 0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799575 14.088752 0.673951 -0.417352 7.391851 -1.428140 4.918123 -0.000000 75 C 1.445049 9.406881 1.275028 -0.197590 31.644642 0.41265227E+03 0.95609642E+04 8.688129 6.757689 0.241051 2.050766 0.999831 29.134505 82.730274 0.637008 0.414996 -1.066758 0.014916 0.001434 0.007197 0.016623 -0.022010 0.013643 -0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030239 10.338387 18.089084 1.308457 -0.683925 7.710581 -1.168383 5.215497 0.000000 76 C 0.739114 8.406728 1.766953 0.116879 33.555443 0.35415332E+03 0.78879641E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262271 70.044665 0.645890 0.425769 -1.061278 -0.001964 0.000026 0.011050 0.011224 -0.002376 0.002436 0.007374 0.007311 0.020216 -0.011106 0.000986 0.010120 12.583629 24.754481 -0.181527 -0.010623 7.577853 -1.117264 5.418554 0.000000 77 C 1.482805 7.364209 2.177494 -0.192943 31.824960 0.39883339E+03 0.91753722E+04 8.723645 6.654206 0.229223 2.050234 0.999851 28.944709 82.278318 0.639502 0.416325 -1.064403 0.005559 0.014029 -0.000504 0.015099 0.021195 -0.004996 -0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481873 18.560799 -1.365533 0.649464 7.598221 -1.272611 5.286599 0.000001 78 C 2.819161 7.394471 2.173877 0.108698 24.626330 0.29013693E+03 0.61892063E+04 7.451586 5.729587 0.226643 2.102624 0.999819 25.003900 69.347368 0.676705 0.424302 -1.055111 0.010165 0.051171 -0.006646 0.052592 -0.012807 0.013968 0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817775 14.384115 -0.370685 0.242551 7.240799 -1.408245 4.828411 0.000000 79 C 8.590203 1.799064 7.782191 0.113586 24.814526 0.30627026E+03 0.66122758E+04 7.504365 5.889942 0.274137 2.117567 0.999778 25.137760 69.790433 0.667900 0.424765 -1.056431 -0.000343 -0.032492 -0.031457 0.045226 -0.020034 -0.005324 -0.012049 -0.044155 0.088450 -0.045728 0.010782 0.034946 8.799574 14.088749 -0.673951 -0.417354 7.391851 1.428140 4.918123 0.000000 80 C 9.996351 1.841431 7.767722 -0.197590 31.644641 0.41265224E+03 0.95609634E+04 8.688128 6.757689 0.241051 2.050766 0.999831 29.134504 82.730268 0.637008 0.414996 -1.066758 -0.014916 0.001434 -0.007197 0.016623 0.022010 0.013643 0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030239 10.338387 18.089082 -1.308458 -0.683926 7.710581 1.168383 5.215497 0.000000 81 C 10.702286 0.841278 7.275797 0.116879 33.555443 0.35415332E+03 0.78879640E+04 9.237238 6.341134 -0.041359 2.014631 0.999416 25.262271 70.044661 0.645890 0.425769 -1.061278 0.001964 0.000026 -0.011050 0.011224 0.002376 0.002436 -0.007374 0.007311 0.020216 -0.011106 0.000986 0.010121 12.583629 24.754479 0.181527 -0.010623 7.577853 1.117264 5.418554 0.000000 82 C 9.958595 14.929659 6.865256 -0.192943 31.824957 0.39883334E+03 0.91753707E+04 8.723644 6.654205 0.229223 2.050234 0.999851 28.944707 82.278305 0.639502 0.416325 -1.064403 -0.005559 0.014029 0.000504 0.015099 -0.021195 -0.004996 0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481872 18.560796 1.365533 0.649464 7.598221 1.272611 5.286599 0.000001 83 C 8.622239 14.959921 6.868873 0.108698 24.626329 0.29013693E+03 0.61892059E+04 7.451585 5.729587 0.226643 2.102624 0.999819 25.003899 69.347360 0.676705 0.424302 -1.055112 -0.010165 0.051171 0.006646 0.052592 0.012807 0.013968 -0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817774 14.384113 0.370684 0.242551 7.240799 1.408245 4.828411 0.000000 84 C 8.590203 13.331836 10.303309 0.113586 24.814526 0.30627025E+03 0.66122757E+04 7.504366 5.889942 0.274137 2.117567 0.999778 25.137761 69.790442 0.667900 0.424765 -1.056431 -0.000343 0.032492 0.031457 0.045226 0.020034 0.005324 -0.012049 -0.044155 0.088451 -0.045728 0.010782 0.034946 8.799575 14.088752 0.673950 0.417352 7.391851 1.428140 4.918123 0.000000 85 C 9.996351 13.289469 10.317778 -0.197590 31.644645 0.41265231E+03 0.95609656E+04 8.688129 6.757690 0.241051 2.050766 0.999831 29.134506 82.730280 0.637008 0.414996 -1.066758 -0.014916 -0.001434 0.007197 0.016623 -0.022011 -0.013643 0.005725 -0.025518 0.000138 -0.028551 -0.001688 0.030239 10.338388 18.089086 1.308458 0.683925 7.710581 1.168383 5.215498 0.000000 86 C 10.702286 14.289622 10.809703 0.116879 33.555443 0.35415331E+03 0.78879639E+04 9.237239 6.341134 -0.041359 2.014631 0.999416 25.262271 70.044663 0.645890 0.425769 -1.061278 0.001964 -0.000026 0.011050 0.011224 -0.002376 -0.002436 -0.007374 0.007311 0.020216 -0.011106 0.000986 0.010121 12.583629 24.754481 -0.181527 0.010623 7.577852 1.117264 5.418554 0.000000 87 C 9.958595 0.201241 11.220244 -0.192943 31.824959 0.39883339E+03 0.91753721E+04 8.723645 6.654206 0.229223 2.050234 0.999851 28.944708 82.278312 0.639502 0.416325 -1.064403 -0.005559 -0.014029 -0.000504 0.015099 0.021195 0.004996 0.009075 -0.034646 0.019540 -0.030641 0.001746 0.028896 10.481873 18.560800 -1.365534 -0.649464 7.598220 1.272611 5.286599 0.000001 88 C 8.622239 0.170979 11.216627 0.108698 24.626329 0.29013694E+03 0.61892063E+04 7.451585 5.729587 0.226643 2.102624 0.999819 25.003900 69.347366 0.676705 0.424302 -1.055112 -0.010165 -0.051171 -0.006646 0.052592 -0.012807 -0.013968 -0.013517 -0.053241 0.089170 -0.048032 0.010497 0.037535 8.817774 14.384114 -0.370685 -0.242552 7.240798 1.408245 4.828411 0.000000 89 C 5.720700 12.617658 14.620318 -0.012606 43.652481 0.43087591E+03 0.10033568E+05 10.742145 6.859842 -0.059810 1.983944 0.999311 27.185319 75.944707 0.642238 0.409550 -1.076481 0.000000 -0.006947 0.040123 0.040720 0.000000 0.000000 0.002412 -0.005074 -0.066508 -0.022331 0.008547 0.013784 15.287423 5.445677 -0.000000 0.000000 15.160038 -4.259274 25.256553 -0.000000 90 C 5.720700 13.690438 15.475762 -0.156052 39.727253 0.46411835E+03 0.11149476E+05 10.344154 7.319446 -0.090325 1.936704 0.999310 30.573204 90.381298 0.589008 0.432871 -1.048431 0.000000 -0.007806 -0.002607 0.008230 0.000000 0.000000 -0.016012 0.018811 -0.123977 -0.045818 0.015749 0.030068 13.263683 5.251316 0.000000 0.000000 13.020824 2.908717 21.518909 0.000001 91 C 5.720700 13.504328 16.890048 0.147064 50.526024 0.39081811E+03 0.89287359E+04 11.902160 6.669705 -0.302418 1.923944 0.998586 26.028901 73.283979 0.628089 0.426845 -1.059764 0.000000 0.022458 0.018818 0.029300 -0.000000 -0.000000 0.011764 -0.053745 0.043720 -0.034159 0.005051 0.029108 18.317433 6.086779 0.000000 0.000000 28.808573 8.293956 20.056947 0.000000 92 C 5.720700 12.195505 17.387400 -0.164709 41.646217 0.45743648E+03 0.10940019E+05 10.623764 7.218131 -0.009475 1.961481 0.999603 30.427998 89.506161 0.599610 0.427120 -1.052825 0.000000 -0.008138 -0.009625 0.012605 -0.000000 -0.000000 0.003015 0.069971 0.077997 -0.048108 0.021986 0.026122 14.517775 5.598484 0.000000 0.000000 26.204725 0.680753 11.750116 0.000000 93 C 5.720700 11.119698 16.533764 -0.046790 45.862385 0.45707883E+03 0.10806073E+05 11.083582 7.051374 -0.032786 1.979187 0.999234 27.990555 78.885395 0.635099 0.407932 -1.077141 0.000000 0.048645 -0.015223 0.050971 0.000000 0.000000 0.004999 -0.006849 0.049236 -0.011631 -0.005901 0.017532 15.980550 5.788423 -0.000000 0.000000 26.227869 -4.672129 15.925358 -0.000000 94 C 5.720700 11.316400 15.133946 -0.139570 41.451156 0.47841656E+03 0.11579265E+05 10.608380 7.427547 -0.234162 1.882103 0.999299 30.959123 91.833876 0.585215 0.432430 -1.048808 -0.000000 0.015047 0.010092 0.018118 0.000000 -0.000000 0.032321 0.046096 -0.060855 -0.049127 0.015936 0.033191 13.809672 5.494154 -0.000000 0.000000 17.893417 -6.278799 18.041445 0.000000 95 C 5.720700 12.846134 13.133690 0.597463 23.796116 0.23838740E+03 0.48824296E+04 7.718984 5.488988 -0.125317 2.015827 0.999508 22.240081 62.121776 0.630988 0.473950 -1.017732 0.000000 0.030109 -0.048277 0.056897 0.000000 0.000000 -0.005526 0.146976 -0.190037 -0.064681 -0.040479 0.105161 10.058029 4.374956 -0.000000 0.000000 9.075530 -3.093820 16.723601 0.000001 96 C 5.720700 9.730682 17.085372 0.593755 25.473484 0.24611031E+03 0.50942372E+04 8.049013 5.588925 0.091750 2.084740 0.999659 22.624769 64.076308 0.621726 0.475946 -1.014009 0.000000 -0.057020 0.025782 0.062577 0.000000 0.000000 0.019945 0.162079 -0.083892 -0.075437 -0.019585 0.095022 10.461260 4.934150 -0.000000 -0.000000 15.412359 -1.768455 11.037272 -0.000000 97 C 5.720700 14.634606 17.747301 -0.109694 93.481189 0.49733711E+03 0.12004631E+05 16.845963 7.413142 0.374684 2.062787 0.999689 30.311640 86.225467 0.612383 0.414367 -1.073289 -0.000000 -0.102741 -0.070962 0.124865 0.000000 -0.000000 -0.083746 0.024288 0.075516 -0.087162 -0.000442 0.087605 28.673325 8.802671 0.000000 -0.000000 49.246401 26.777215 27.970904 -0.000001 98 C 5.720700 2.513242 3.465182 -0.012605 43.652336 0.43087473E+03 0.10033535E+05 10.742122 6.859833 -0.059805 1.983946 0.999311 27.185280 75.944589 0.642238 0.409550 -1.076481 -0.000000 0.006947 -0.040123 0.040720 -0.000000 0.000000 0.002411 -0.005072 -0.066508 -0.022331 0.008549 0.013783 15.287383 5.445666 -0.000000 -0.000000 15.159996 -4.259274 25.256487 -0.000000 99 C 5.720700 1.440462 2.609738 -0.156054 39.727537 0.46412348E+03 0.11149639E+05 10.344217 7.319502 -0.090357 1.936692 0.999310 30.573435 90.382393 0.589004 0.432873 -1.048429 -0.000000 0.007808 0.002608 0.008232 -0.000000 0.000000 -0.016016 0.018815 -0.123982 -0.045822 0.015750 0.030071 13.263751 5.251348 -0.000000 -0.000000 13.020916 2.908631 21.518989 0.000001 100 C 5.720700 1.626572 1.195452 0.147043 50.528343 0.39083636E+03 0.89292591E+04 11.902544 6.669875 -0.302462 1.923921 0.998586 26.029477 73.286087 0.628079 0.426846 -1.059763 -0.000000 -0.022454 -0.018814 0.029294 -0.000000 -0.000000 0.011765 -0.053751 0.043724 -0.034163 0.005052 0.029111 18.318203 6.086974 -0.000000 -0.000000 28.809891 8.294497 20.057744 0.000000 101 C 5.720700 2.935395 0.698100 -0.164711 41.646517 0.45744177E+03 0.10940188E+05 10.623831 7.218190 -0.009514 1.961466 0.999603 30.428257 89.507402 0.599605 0.427122 -1.052823 -0.000000 0.008140 0.009627 0.012607 -0.000000 0.000000 0.003011 0.069978 0.077999 -0.048111 0.021989 0.026122 14.517843 5.598518 -0.000000 -0.000000 26.204770 0.680673 11.750240 0.000000 102 C 5.720700 4.011202 1.551736 -0.046789 45.862236 0.45707759E+03 0.10806037E+05 11.083561 7.051366 -0.032783 1.979189 0.999234 27.990516 78.885292 0.635099 0.407932 -1.077140 -0.000000 -0.048646 0.015223 0.050972 0.000000 0.000000 0.004998 -0.006848 0.049233 -0.011629 -0.005901 0.017531 15.980510 5.788412 -0.000000 -0.000000 26.227794 -4.672128 15.925323 -0.000001 103 C 5.720700 3.814500 2.951554 -0.139569 41.451061 0.47841557E+03 0.11579234E+05 10.608363 7.427538 -0.234159 1.882104 0.999299 30.959086 91.833723 0.585215 0.432430 -1.048808 -0.000000 -0.015047 -0.010093 0.018119 0.000000 -0.000000 0.032322 0.046096 -0.060856 -0.049127 0.015937 0.033191 13.809647 5.494145 -0.000000 -0.000000 17.893384 -6.278778 18.041411 0.000001 104 C 5.720700 2.284766 4.951810 0.597464 23.796098 0.23838725E+03 0.48824256E+04 7.718978 5.488986 -0.125315 2.015828 0.999508 22.240070 62.121723 0.630988 0.473950 -1.017732 -0.000000 -0.030109 0.048277 0.056897 -0.000000 0.000000 -0.005526 0.146976 -0.190037 -0.064681 -0.040479 0.105161 10.058020 4.374953 0.000000 -0.000000 9.075523 -3.093816 16.723583 0.000001 105 C 5.720700 5.400218 1.000128 0.593756 25.473465 0.24611019E+03 0.50942339E+04 8.049008 5.588923 0.091752 2.084740 0.999659 22.624759 64.076263 0.621726 0.475946 -1.014009 -0.000000 0.057019 -0.025782 0.062577 0.000000 -0.000000 0.019945 0.162079 -0.083893 -0.075437 -0.019585 0.095022 10.461249 4.934146 -0.000000 -0.000000 15.412343 -1.768452 11.037259 -0.000000 106 C 5.720700 0.496294 0.338199 -0.109519 93.462026 0.49723727E+03 0.12001551E+05 16.843511 7.412203 0.374982 2.062912 0.999688 30.308835 86.213494 0.612449 0.414345 -1.073309 0.000000 0.102733 0.070958 0.124857 0.000000 -0.000000 -0.083735 0.024279 0.075510 -0.087150 -0.000446 0.087595 28.668910 8.801475 -0.000000 -0.000000 49.238632 26.772913 27.966624 -0.000000 107 C 5.720700 10.078692 5.577568 -0.012606 43.652476 0.43087589E+03 0.10033568E+05 10.742144 6.859841 -0.059810 1.983944 0.999311 27.185319 75.944704 0.642238 0.409550 -1.076481 0.000000 0.006947 0.040123 0.040720 0.000000 -0.000000 -0.002412 -0.005074 -0.066508 -0.022331 0.008547 0.013784 15.287420 5.445676 0.000000 -0.000000 15.160036 4.259273 25.256549 -0.000000 108 C 5.720700 9.005912 6.433012 -0.156052 39.727248 0.46411829E+03 0.11149474E+05 10.344153 7.319445 -0.090325 1.936704 0.999310 30.573203 90.381290 0.589008 0.432871 -1.048431 -0.000000 0.007806 -0.002607 0.008230 -0.000000 -0.000000 0.016012 0.018811 -0.123977 -0.045818 0.015749 0.030068 13.263681 5.251316 0.000000 0.000000 13.020822 -2.908717 21.518906 0.000001 109 C 5.720700 9.192022 7.847298 0.147064 50.526023 0.39081811E+03 0.89287359E+04 11.902160 6.669705 -0.302418 1.923944 0.998586 26.028901 73.283977 0.628089 0.426845 -1.059764 -0.000000 -0.022458 0.018818 0.029300 0.000000 0.000000 -0.011764 -0.053745 0.043720 -0.034159 0.005051 0.029108 18.317432 6.086779 -0.000000 0.000000 28.808571 -8.293956 20.056946 0.000000 110 C 5.720700 10.500845 8.344650 -0.164709 41.646217 0.45743647E+03 0.10940018E+05 10.623764 7.218131 -0.009475 1.961481 0.999603 30.427998 89.506162 0.599610 0.427120 -1.052825 -0.000000 0.008138 -0.009625 0.012605 -0.000000 -0.000000 -0.003015 0.069971 0.077997 -0.048108 0.021986 0.026122 14.517775 5.598484 -0.000000 -0.000000 26.204725 -0.680753 11.750117 0.000000 111 C 5.720700 11.576652 7.491014 -0.046790 45.862387 0.45707882E+03 0.10806072E+05 11.083582 7.051374 -0.032787 1.979187 0.999234 27.990555 78.885395 0.635099 0.407932 -1.077141 -0.000000 -0.048645 -0.015223 0.050971 -0.000000 0.000000 -0.004999 -0.006849 0.049236 -0.011631 -0.005901 0.017532 15.980550 5.788423 -0.000000 -0.000000 26.227870 4.672130 15.925358 -0.000001 112 C 5.720700 11.379950 6.091196 -0.139570 41.451175 0.47841683E+03 0.11579273E+05 10.608383 7.427549 -0.234162 1.882103 0.999299 30.959123 91.833876 0.585215 0.432430 -1.048808 -0.000000 -0.015047 0.010092 0.018118 -0.000000 -0.000000 -0.032321 0.046096 -0.060855 -0.049127 0.015936 0.033191 13.809676 5.494155 -0.000000 -0.000000 17.893418 6.278800 18.041455 0.000001 113 C 5.720700 9.850216 4.090940 0.597463 23.796116 0.23838740E+03 0.48824297E+04 7.718984 5.488989 -0.125317 2.015827 0.999508 22.240081 62.121777 0.630987 0.473950 -1.017732 -0.000000 -0.030109 -0.048277 0.056897 0.000000 0.000000 0.005526 0.146976 -0.190037 -0.064681 -0.040479 0.105161 10.058029 4.374956 0.000000 -0.000000 9.075531 3.093820 16.723601 0.000001 114 C 5.720700 12.965668 8.042622 0.593755 25.473486 0.24611033E+03 0.50942377E+04 8.049014 5.588925 0.091750 2.084740 0.999659 22.624770 64.076312 0.621726 0.475946 -1.014009 0.000000 0.057020 0.025782 0.062577 0.000000 -0.000000 -0.019945 0.162079 -0.083892 -0.075437 -0.019585 0.095022 10.461261 4.934150 -0.000000 -0.000000 15.412360 1.768455 11.037273 0.000000 115 C 5.720700 8.061744 8.704551 -0.109694 93.481178 0.49733707E+03 0.12004630E+05 16.845962 7.413142 0.374684 2.062787 0.999689 30.311639 86.225461 0.612383 0.414367 -1.073289 -0.000000 0.102741 -0.070962 0.124865 -0.000000 -0.000000 0.083746 0.024287 0.075516 -0.087162 -0.000442 0.087605 28.673322 8.802670 -0.000000 0.000000 49.246395 -26.777211 27.970900 -0.000000 116 C 5.720700 5.052208 12.507932 -0.012605 43.652335 0.43087473E+03 0.10033534E+05 10.742122 6.859833 -0.059805 1.983946 0.999311 27.185280 75.944588 0.642238 0.409550 -1.076481 -0.000000 -0.006947 -0.040123 0.040720 0.000000 -0.000000 -0.002411 -0.005072 -0.066508 -0.022331 0.008549 0.013783 15.287383 5.445666 -0.000000 0.000000 15.159996 4.259274 25.256487 -0.000001 117 C 5.720700 6.124988 11.652488 -0.156054 39.727534 0.46412346E+03 0.11149639E+05 10.344217 7.319501 -0.090357 1.936692 0.999310 30.573434 90.382388 0.589004 0.432873 -1.048429 -0.000000 -0.007808 0.002608 0.008232 -0.000000 0.000000 0.016016 0.018815 -0.123982 -0.045822 0.015750 0.030071 13.263750 5.251348 -0.000000 0.000000 13.020915 -2.908631 21.518988 0.000002 118 C 5.720700 5.938878 10.238202 0.147043 50.528342 0.39083636E+03 0.89292591E+04 11.902543 6.669874 -0.302462 1.923921 0.998586 26.029477 73.286085 0.628079 0.426846 -1.059763 -0.000000 0.022454 -0.018814 0.029294 0.000000 -0.000000 -0.011765 -0.053751 0.043724 -0.034163 0.005052 0.029111 18.318202 6.086974 -0.000000 0.000000 28.809889 -8.294496 20.057743 -0.000000 119 C 5.720700 4.630055 9.740850 -0.164711 41.646516 0.45744176E+03 0.10940188E+05 10.623831 7.218190 -0.009514 1.961466 0.999603 30.428256 89.507399 0.599605 0.427122 -1.052823 -0.000000 -0.008140 0.009627 0.012607 0.000000 -0.000000 -0.003011 0.069978 0.077999 -0.048111 0.021989 0.026122 14.517842 5.598517 -0.000000 0.000000 26.204769 -0.680673 11.750240 0.000000 120 C 5.720700 3.554248 10.594486 -0.046789 45.862235 0.45707759E+03 0.10806037E+05 11.083561 7.051366 -0.032783 1.979189 0.999234 27.990516 78.885290 0.635099 0.407932 -1.077140 -0.000000 0.048646 0.015223 0.050972 0.000000 0.000000 -0.004998 -0.006848 0.049233 -0.011629 -0.005901 0.017531 15.980509 5.788411 -0.000000 0.000000 26.227793 4.672128 15.925323 -0.000001 121 C 5.720700 3.750950 11.994304 -0.139569 41.451062 0.47841560E+03 0.11579235E+05 10.608363 7.427538 -0.234159 1.882104 0.999299 30.959087 91.833724 0.585216 0.432430 -1.048808 -0.000000 0.015047 -0.010093 0.018119 0.000000 -0.000000 -0.032322 0.046096 -0.060856 -0.049127 0.015937 0.033191 13.809647 5.494145 -0.000000 0.000000 17.893384 6.278778 18.041411 0.000001 122 C 5.720700 5.280684 13.994560 0.597464 23.796098 0.23838725E+03 0.48824256E+04 7.718978 5.488986 -0.125315 2.015828 0.999508 22.240070 62.121723 0.630988 0.473950 -1.017732 -0.000000 0.030109 0.048277 0.056897 0.000000 0.000000 0.005526 0.146976 -0.190037 -0.064681 -0.040480 0.105161 10.058020 4.374953 0.000000 0.000000 9.075523 3.093816 16.723583 0.000001 123 C 5.720700 2.165232 10.042878 0.593755 25.473466 0.24611021E+03 0.50942342E+04 8.049008 5.588923 0.091752 2.084740 0.999659 22.624760 64.076266 0.621726 0.475946 -1.014009 -0.000000 -0.057019 -0.025782 0.062577 -0.000000 -0.000000 -0.019945 0.162079 -0.083893 -0.075437 -0.019585 0.095022 10.461250 4.934147 0.000000 0.000000 15.412344 1.768453 11.037260 -0.000000 124 C 5.720700 7.069156 9.380949 -0.109519 93.462012 0.49723721E+03 0.12001550E+05 16.843508 7.412202 0.374982 2.062912 0.999688 30.308834 86.213486 0.612449 0.414345 -1.073309 0.000000 -0.102733 0.070958 0.124857 -0.000000 0.000000 0.083735 0.024279 0.075511 -0.087150 -0.000446 0.087595 28.668906 8.801474 -0.000000 0.000000 49.238624 -26.772908 27.966619 -0.000001 125 N 7.903719 8.362848 1.709080 -0.189525 32.032207 0.46227967E+03 0.10861504E+05 8.543746 7.035090 0.044519 2.061630 0.998445 26.678728 72.777933 0.649315 0.401482 -1.091247 0.145555 0.005437 0.019050 0.146897 -0.006377 -0.008340 -0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974479 15.099739 -0.373999 -0.082615 8.873923 -1.634906 5.949775 0.000001 126 N 7.903719 6.768052 16.376420 -0.189525 32.032208 0.46227967E+03 0.10861504E+05 8.543745 7.035089 0.044519 2.061630 0.998445 26.678728 72.777927 0.649315 0.401482 -1.091247 0.145555 -0.005437 -0.019050 0.146897 0.006377 0.008340 -0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974478 15.099736 0.374000 0.082614 8.873924 -1.634907 5.949776 0.000001 127 N 3.537681 14.333502 10.751830 -0.189525 32.032206 0.46227964E+03 0.10861503E+05 8.543745 7.035089 0.044519 2.061630 0.998445 26.678727 72.777930 0.649315 0.401482 -1.091247 -0.145555 -0.005437 0.019050 0.146897 -0.006377 0.008340 0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974479 15.099738 -0.373999 0.082615 8.873923 1.634906 5.949775 0.000001 128 N 3.537681 0.797398 7.333670 -0.189525 32.032208 0.46227968E+03 0.10861504E+05 8.543745 7.035089 0.044519 2.061630 0.998445 26.678728 72.777927 0.649315 0.401482 -1.091247 -0.145555 0.005437 -0.019050 0.146897 0.006377 -0.008340 0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974478 15.099736 0.374000 -0.082614 8.873924 1.634906 5.949776 0.000001 129 N 3.537681 6.768052 16.376420 -0.189525 32.032208 0.46227967E+03 0.10861503E+05 8.543745 7.035089 0.044519 2.061630 0.998445 26.678728 72.777926 0.649315 0.401482 -1.091247 -0.145555 -0.005437 -0.019050 0.146897 -0.006377 -0.008340 -0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974478 15.099736 -0.374000 -0.082614 8.873924 -1.634906 5.949776 0.000001 130 N 3.537681 8.362848 1.709080 -0.189525 32.032209 0.46227971E+03 0.10861505E+05 8.543746 7.035090 0.044519 2.061630 0.998445 26.678729 72.777935 0.649315 0.401482 -1.091247 -0.145555 0.005437 0.019050 0.146897 0.006377 0.008340 -0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974479 15.099739 0.373999 0.082615 8.873923 -1.634906 5.949775 0.000001 131 N 7.903719 0.797398 7.333670 -0.189525 32.032206 0.46227964E+03 0.10861503E+05 8.543745 7.035089 0.044519 2.061630 0.998445 26.678727 72.777925 0.649315 0.401482 -1.091247 0.145555 0.005437 -0.019050 0.146897 -0.006377 0.008340 0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974478 15.099736 -0.374000 0.082614 8.873924 1.634906 5.949776 0.000001 132 N 7.903719 14.333502 10.751830 -0.189525 32.032208 0.46227968E+03 0.10861504E+05 8.543746 7.035090 0.044519 2.061630 0.998445 26.678728 72.777933 0.649315 0.401482 -1.091247 0.145555 -0.005437 0.019050 0.146897 0.006377 -0.008340 0.010534 -0.155062 0.136949 -0.101144 0.039496 0.061647 9.974479 15.099739 0.373999 -0.082615 8.873923 1.634906 5.949775 0.000001 133 O 5.720700 9.621739 0.244154 -0.571297 46.772971 0.65809314E+03 0.16687860E+05 10.444394 8.048269 -0.162453 1.991253 0.994836 28.656548 78.087161 0.654401 0.369104 -1.127897 0.000000 0.006002 -0.017076 0.018100 0.000000 -0.000000 -0.019745 0.119038 0.110861 -0.081293 0.040251 0.041042 12.808910 8.420034 0.000000 -0.000000 10.237578 -5.303164 19.769118 0.000001 134 O 5.720700 8.781974 16.273333 -0.547935 43.013998 0.59037067E+03 0.14551441E+05 9.867485 7.588504 0.024321 2.067005 0.994532 27.713143 74.149301 0.679369 0.365779 -1.131862 0.000000 0.008998 0.004871 0.010231 -0.000000 0.000000 0.066384 0.021441 -0.092537 -0.081794 0.026143 0.055651 12.214419 7.758465 -0.000000 -0.000000 19.622816 4.676220 9.261978 0.000001 135 O 5.720700 14.044501 12.775597 -0.589870 39.410222 0.53304724E+03 0.12778671E+05 9.222470 7.069295 0.423941 2.175820 0.998776 27.834668 72.912739 0.726722 0.351575 -1.145685 0.000000 -0.034230 -0.006220 0.034791 -0.000000 -0.000000 -0.057958 -0.040223 -0.056700 -0.057489 -0.010661 0.068150 11.841543 6.277731 0.000000 -0.000000 12.482939 -7.181901 16.763958 0.000000 136 O 5.720700 11.929202 12.374099 -0.577167 28.455801 0.43702024E+03 0.99801505E+04 7.257779 6.380989 0.818305 2.297097 0.999060 27.482631 70.519068 0.767653 0.349386 -1.146203 -0.000000 0.027955 0.011782 0.030336 0.000000 0.000000 0.051656 0.087443 -0.076528 -0.079966 0.023490 0.056476 7.854576 4.865324 -0.000000 0.000000 8.011764 1.682450 10.686639 0.000001 137 O 5.720700 5.509161 17.841346 -0.571297 46.772942 0.65809272E+03 0.16687846E+05 10.444389 8.048266 -0.162452 1.991254 0.994836 28.656535 78.087109 0.654401 0.369104 -1.127898 -0.000000 -0.006002 0.017076 0.018100 0.000000 -0.000000 -0.019745 0.119038 0.110861 -0.081293 0.040251 0.041042 12.808904 8.420029 0.000000 -0.000000 10.237575 -5.303161 19.769107 0.000001 138 O 5.720700 6.348926 1.812167 -0.547935 43.013993 0.59037072E+03 0.14551442E+05 9.867484 7.588504 0.024321 2.067005 0.994532 27.713144 74.149303 0.679369 0.365779 -1.131862 -0.000000 -0.008997 -0.004871 0.010231 0.000000 -0.000000 0.066384 0.021440 -0.092537 -0.081794 0.026143 0.055651 12.214414 7.758464 -0.000000 -0.000000 19.622804 4.676217 9.261973 0.000001 139 O 5.720700 1.086399 5.309903 -0.589870 39.410180 0.53304655E+03 0.12778649E+05 9.222462 7.069289 0.423944 2.175822 0.998776 27.834648 72.912655 0.726723 0.351575 -1.145685 -0.000000 0.034230 0.006220 0.034791 0.000000 -0.000000 -0.057958 -0.040223 -0.056699 -0.057488 -0.010661 0.068149 11.841534 6.277726 0.000000 -0.000000 12.482934 -7.181897 16.763944 0.000000 140 O 5.720700 3.201698 5.711401 -0.577167 28.455812 0.43702041E+03 0.99801554E+04 7.257781 6.380990 0.818306 2.297097 0.999060 27.482634 70.519079 0.767653 0.349386 -1.146203 -0.000000 -0.027955 -0.011781 0.030336 -0.000000 0.000000 0.051656 0.087443 -0.076527 -0.079966 0.023491 0.056476 7.854579 4.865325 0.000000 -0.000000 8.011768 1.682450 10.686644 0.000001 141 O 5.720700 13.074611 9.286904 -0.571297 46.772971 0.65809313E+03 0.16687859E+05 10.444394 8.048269 -0.162453 1.991253 0.994836 28.656548 78.087160 0.654401 0.369104 -1.127897 -0.000000 -0.006002 -0.017076 0.018100 0.000000 -0.000000 0.019745 0.119039 0.110861 -0.081293 0.040251 0.041042 12.808910 8.420033 -0.000000 0.000000 10.237578 5.303164 19.769118 0.000001 142 O 5.720700 13.914376 7.230583 -0.547935 43.013997 0.59037067E+03 0.14551441E+05 9.867485 7.588504 0.024320 2.067005 0.994532 27.713143 74.149301 0.679369 0.365779 -1.131862 0.000000 -0.008998 0.004871 0.010231 0.000000 0.000000 -0.066384 0.021440 -0.092537 -0.081794 0.026143 0.055651 12.214419 7.758465 -0.000000 0.000000 19.622815 -4.676220 9.261977 0.000001 143 O 5.720700 8.651849 3.732847 -0.589870 39.410221 0.53304724E+03 0.12778671E+05 9.222470 7.069295 0.423941 2.175820 0.998776 27.834668 72.912738 0.726722 0.351575 -1.145685 0.000000 0.034230 -0.006220 0.034791 -0.000000 0.000000 0.057958 -0.040223 -0.056700 -0.057489 -0.010661 0.068150 11.841542 6.277731 0.000000 0.000000 12.482939 7.181901 16.763957 0.000000 144 O 5.720700 10.767148 3.331349 -0.577167 28.455801 0.43702024E+03 0.99801506E+04 7.257778 6.380988 0.818305 2.297097 0.999060 27.482632 70.519070 0.767653 0.349386 -1.146203 0.000000 -0.027955 0.011781 0.030336 0.000000 0.000000 -0.051656 0.087443 -0.076528 -0.079966 0.023490 0.056476 7.854576 4.865324 0.000000 -0.000000 8.011764 -1.682450 10.686639 0.000001 145 O 5.720700 2.056289 8.798596 -0.571297 46.772940 0.65809268E+03 0.16687845E+05 10.444389 8.048266 -0.162452 1.991254 0.994836 28.656534 78.087108 0.654401 0.369104 -1.127898 -0.000000 0.006002 0.017076 0.018100 -0.000000 -0.000000 0.019745 0.119038 0.110861 -0.081293 0.040251 0.041042 12.808904 8.420029 0.000000 0.000000 10.237575 5.303161 19.769108 0.000001 146 O 5.720700 1.216524 10.854917 -0.547935 43.013994 0.59037074E+03 0.14551443E+05 9.867483 7.588504 0.024321 2.067005 0.994532 27.713145 74.149304 0.679370 0.365779 -1.131862 -0.000000 0.008997 -0.004871 0.010231 -0.000000 0.000000 -0.066384 0.021440 -0.092537 -0.081794 0.026143 0.055651 12.214413 7.758464 -0.000000 0.000000 19.622804 -4.676217 9.261973 0.000001 147 O 5.720700 6.479051 14.352653 -0.589870 39.410181 0.53304655E+03 0.12778649E+05 9.222463 7.069290 0.423944 2.175822 0.998776 27.834647 72.912655 0.726722 0.351575 -1.145685 -0.000000 -0.034230 0.006220 0.034791 -0.000000 0.000000 0.057958 -0.040223 -0.056699 -0.057488 -0.010661 0.068149 11.841535 6.277726 0.000000 0.000000 12.482935 7.181898 16.763945 0.000000 148 O 5.720700 4.363752 14.754151 -0.577167 28.455809 0.43702035E+03 0.99801536E+04 7.257781 6.380990 0.818306 2.297097 0.999060 27.482632 70.519073 0.767653 0.349386 -1.146203 -0.000000 0.027955 -0.011781 0.030336 0.000000 0.000000 -0.051656 0.087443 -0.076527 -0.079966 0.023491 0.056476 7.854578 4.865325 0.000000 0.000000 8.011767 -1.682450 10.686643 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000060 The total net atomic charge of the unit cell is 0.000010 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= 261134 The rms potential error without charges in kcal/mol is= 5.77896 The rms potential error with partial charges in kcal/mol is= 0.47313 The RRMSE value at monopole order= 0.08187 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47153 The RRMSE value at monopole order with cloud penetration is= 0.08159 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28742 The RRMSE value at dipole order= 0.04974 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27172 The RRMSE value at dipole order with cloud penetration= 0.04702 ****************************************************** 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.