190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.512000 0.000000 0.000000 }, { -7.756000 13.433786 0.000000 }, { 0.000000 0.000000 15.645000 }] Pr 0.000000 8.955768 11.733750 1.884885 Pr 7.756000 4.478018 11.733750 1.884885 Pr 7.756000 4.478018 3.911250 1.884887 Pr 0.000000 8.955768 3.911250 1.884887 Mn 3.878000 6.716893 0.000000 1.168378 Mn -3.878000 6.716893 0.000000 1.168373 Mn 7.756000 0.000000 0.000000 1.168367 Mn -3.878000 6.716893 7.822500 1.168389 Mn 3.878000 6.716893 7.822500 1.168396 Mn 7.756000 0.000000 7.822500 1.168367 H 1.390651 3.846093 13.163703 0.125147 H -5.120511 10.306401 13.163703 0.125144 H 3.729860 12.715078 13.163703 0.125147 H 6.365349 9.587693 13.163703 0.125147 H 12.876511 3.127385 13.163703 0.125144 H 4.026140 0.718708 13.163703 0.125146 H 9.146651 9.587693 10.303797 0.125148 H 2.635489 3.127385 10.303797 0.125147 H 11.485860 0.718708 10.303797 0.125145 H -1.390651 3.846093 10.303797 0.125148 H 5.120511 10.306401 10.303797 0.125146 H -3.729860 12.715078 10.303797 0.125144 H 6.365349 9.587693 2.481297 0.125147 H 12.876511 3.127385 2.481297 0.125144 H 4.026140 0.718708 2.481297 0.125147 H 1.390651 3.846093 2.481297 0.125147 H -5.120511 10.306401 2.481297 0.125144 H 3.729860 12.715078 2.481297 0.125147 H -1.390651 3.846093 5.341203 0.125148 H 5.120511 10.306401 5.341203 0.125147 H -3.729860 12.715078 5.341203 0.125145 H 9.146651 9.587693 5.341203 0.125148 H 2.635489 3.127385 5.341203 0.125146 H 11.485860 0.718708 5.341203 0.125144 H 0.000000 2.696161 11.733750 0.097420 H -5.421056 12.085706 11.733750 0.097416 H 5.421056 12.085706 11.733750 0.097420 H 7.756000 10.737625 11.733750 0.097418 H 13.177056 1.348080 11.733750 0.097414 H 2.334944 1.348080 11.733750 0.097418 H 7.756000 10.737625 3.911250 0.097420 H 13.177056 1.348080 3.911250 0.097416 H 2.334944 1.348080 3.911250 0.097420 H 0.000000 2.696161 3.911250 0.097418 H -5.421056 12.085706 3.911250 0.097414 H 5.421056 12.085706 3.911250 0.097418 C 0.798868 5.690552 12.569193 0.138107 C 1.666764 6.548971 13.464087 0.595735 C 0.823687 4.304185 12.584838 -0.138267 C -3.227272 9.896670 12.569193 0.138102 C -2.917807 8.715840 13.464087 0.595739 C -4.440310 10.568359 12.584838 -0.138274 C 2.428404 11.280350 12.569193 0.138113 C 1.251043 11.602761 13.464087 0.595723 C 3.616623 11.995028 12.584838 -0.138266 C 6.957132 7.743234 12.569193 0.138107 C 6.089236 6.884815 13.464087 0.595735 C 6.932313 9.129601 12.584838 -0.138267 C 10.983272 3.537116 12.569193 0.138102 C 10.673807 4.717946 13.464087 0.595739 C 12.196310 2.865427 12.584838 -0.138274 C 5.327596 2.153436 12.569193 0.138113 C 6.504957 1.831025 13.464087 0.595723 C 4.139377 1.438758 12.584838 -0.138266 C 8.554868 7.743234 10.898307 0.138109 C 9.422764 6.884815 10.003413 0.595730 C 8.579687 9.129601 10.882662 -0.138268 C 4.528728 3.537116 10.898307 0.138101 C 4.838193 4.717946 10.003413 0.595745 C 3.315690 2.865427 10.882662 -0.138273 C 10.184404 2.153436 10.898307 0.138110 C 9.007043 1.831025 10.003413 0.595728 C 11.372623 1.438758 10.882662 -0.138272 C -0.798868 5.690552 10.898307 0.138109 C -1.666764 6.548971 10.003413 0.595730 C -0.823687 4.304185 10.882662 -0.138267 C 3.227272 9.896670 10.898307 0.138101 C 2.917807 8.715840 10.003413 0.595745 C 4.440310 10.568359 10.882662 -0.138273 C -2.428404 11.280350 10.898307 0.138110 C -1.251043 11.602761 10.003413 0.595728 C -3.616623 11.995028 10.882662 -0.138272 C 6.957132 7.743234 3.075807 0.138107 C 6.089236 6.884815 2.180913 0.595735 C 6.932313 9.129601 3.060162 -0.138267 C 10.983272 3.537116 3.075807 0.138102 C 10.673807 4.717946 2.180913 0.595740 C 12.196310 2.865427 3.060162 -0.138274 C 5.327596 2.153436 3.075807 0.138113 C 6.504957 1.831025 2.180913 0.595723 C 4.139377 1.438758 3.060162 -0.138266 C 0.798868 5.690552 3.075807 0.138107 C 1.666764 6.548971 2.180913 0.595735 C 0.823687 4.304185 3.060162 -0.138267 C -3.227272 9.896670 3.075807 0.138102 C -2.917807 8.715840 2.180913 0.595739 C -4.440310 10.568359 3.060162 -0.138274 C 2.428404 11.280350 3.075807 0.138113 C 1.251043 11.602761 2.180913 0.595723 C 3.616623 11.995028 3.060162 -0.138266 C -0.798868 5.690552 4.746693 0.138109 C -1.666764 6.548971 5.641587 0.595731 C -0.823687 4.304185 4.762338 -0.138267 C 3.227272 9.896670 4.746693 0.138101 C 2.917807 8.715840 5.641587 0.595745 C 4.440310 10.568359 4.762338 -0.138273 C -2.428404 11.280350 4.746693 0.138110 C -1.251043 11.602761 5.641587 0.595728 C -3.616623 11.995028 4.762338 -0.138272 C 8.554868 7.743234 4.746693 0.138109 C 9.422764 6.884815 5.641587 0.595731 C 8.579687 9.129601 4.762338 -0.138267 C 4.528728 3.537116 4.746693 0.138101 C 4.838193 4.717946 5.641587 0.595745 C 3.315690 2.865427 4.762338 -0.138273 C 10.184404 2.153436 4.746693 0.138110 C 9.007043 1.831025 5.641587 0.595728 C 11.372623 1.438758 4.762338 -0.138271 C 0.000000 3.625779 11.733750 -0.043318 C -4.615983 11.620897 11.733750 -0.043328 C 4.615983 11.620897 11.733750 -0.043323 C 7.756000 9.808007 11.733750 -0.043317 C 12.371983 1.812889 11.733750 -0.043327 C 3.140017 1.812889 11.733750 -0.043322 C 7.756000 9.808007 3.911250 -0.043318 C 12.371983 1.812889 3.911250 -0.043328 C 3.140017 1.812889 3.911250 -0.043323 C 0.000000 3.625779 3.911250 -0.043317 C -4.615983 11.620897 3.911250 -0.043327 C 4.615983 11.620897 3.911250 -0.043322 N 0.000000 6.372988 11.733750 -0.332299 N -2.236830 10.247292 11.733750 -0.332279 N 2.236830 10.247292 11.733750 -0.332277 N 7.756000 7.060798 11.733750 -0.332299 N 9.992830 3.186494 11.733750 -0.332279 N 5.519170 3.186494 11.733750 -0.332277 N 7.756000 7.060798 3.911250 -0.332299 N 9.992830 3.186494 3.911250 -0.332279 N 5.519170 3.186494 3.911250 -0.332277 N 0.000000 6.372988 3.911250 -0.332299 N -2.236830 10.247292 3.911250 -0.332279 N 2.236830 10.247292 3.911250 -0.332277 O 2.499759 5.965944 14.157161 -0.564662 O 1.451148 7.801000 13.412458 -0.623199 O -3.839220 8.285959 14.157161 -0.564667 O -1.725710 8.276556 13.412458 -0.623212 O 1.339461 12.615668 14.157161 -0.564669 O 0.274562 10.790017 13.412458 -0.623180 O 5.256241 7.467842 14.157161 -0.564662 O 6.304852 5.632786 13.412458 -0.623199 O 11.595220 5.147827 14.157161 -0.564668 O 9.481710 5.157230 13.412458 -0.623212 O 6.416539 0.818118 14.157161 -0.564669 O 7.481438 2.643769 13.412458 -0.623180 O 10.255759 7.467842 9.310339 -0.564667 O 9.207148 5.632786 10.055041 -0.623204 O 3.916780 5.147827 9.310339 -0.564663 O 6.030290 5.157230 10.055041 -0.623199 O 9.095461 0.818118 9.310339 -0.564673 O 8.030562 2.643769 10.055041 -0.623188 O -2.499759 5.965944 9.310339 -0.564667 O -1.451148 7.801000 10.055041 -0.623204 O 3.839220 8.285959 9.310339 -0.564662 O 1.725710 8.276556 10.055041 -0.623199 O -1.339461 12.615668 9.310339 -0.564673 O -0.274562 10.790017 10.055041 -0.623189 O 5.256241 7.467842 1.487839 -0.564662 O 6.304852 5.632786 2.232541 -0.623199 O 11.595220 5.147827 1.487839 -0.564668 O 9.481710 5.157230 2.232541 -0.623212 O 6.416539 0.818118 1.487839 -0.564669 O 7.481438 2.643769 2.232541 -0.623180 O 2.499759 5.965944 1.487839 -0.564662 O 1.451148 7.801000 2.232541 -0.623199 O -3.839220 8.285959 1.487839 -0.564667 O -1.725710 8.276556 2.232541 -0.623212 O 1.339461 12.615668 1.487839 -0.564669 O 0.274562 10.790017 2.232541 -0.623180 O -2.499759 5.965944 6.334661 -0.564667 O -1.451148 7.801000 5.589958 -0.623204 O 3.839220 8.285959 6.334661 -0.564663 O 1.725710 8.276556 5.589958 -0.623199 O -1.339461 12.615668 6.334661 -0.564673 O -0.274562 10.790017 5.589958 -0.623189 O 10.255759 7.467842 6.334661 -0.564667 O 9.207148 5.632786 5.589958 -0.623204 O 3.916780 5.147827 6.334661 -0.564663 O 6.030290 5.157230 5.589958 -0.623199 O 9.095461 0.818118 6.334661 -0.564673 O 8.030562 2.643769 5.589958 -0.623189 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 Pr 0.000000 8.955768 11.733750 1.884885 222.063948 0.60647910E+04 0.24577082E+06 24.962322 21.967833 2.652495 2.414606 0.998106 96.067743 249.540116 0.506526 0.298394 -1.296852 0.000000 -0.000035 -0.000000 0.000035 0.000001 -0.000025 -0.000002 0.000270 0.793919 -0.132455 -0.132185 0.264640 27.239667 30.851155 -0.000076 -0.000256 30.851669 -0.000092 20.016178 0.000691 2 Pr 7.756000 4.478018 11.733750 1.884885 222.063948 0.60647909E+04 0.24577082E+06 24.962322 21.967833 2.652495 2.414606 0.998106 96.067744 249.540124 0.506526 0.298394 -1.296852 -0.000000 0.000035 -0.000000 0.000035 0.000001 0.000025 0.000002 0.000270 0.793919 -0.132455 -0.132185 0.264640 27.239669 30.851157 -0.000076 0.000256 30.851670 0.000092 20.016178 0.000690 3 Pr 7.756000 4.478018 3.911250 1.884887 222.064002 0.60647925E+04 0.24577086E+06 24.962306 21.967819 2.652507 2.414610 0.998106 96.067685 249.539830 0.506527 0.298393 -1.296852 -0.000000 0.000035 0.000000 0.000035 0.000001 -0.000025 -0.000002 0.000270 0.793919 -0.132455 -0.132185 0.264640 27.239650 30.851136 -0.000076 -0.000256 30.851649 -0.000092 20.016166 0.000690 4 Pr 0.000000 8.955768 3.911250 1.884887 222.064002 0.60647924E+04 0.24577086E+06 24.962306 21.967819 2.652507 2.414610 0.998106 96.067685 249.539831 0.506527 0.298393 -1.296852 0.000000 -0.000035 0.000000 0.000035 0.000001 0.000025 0.000002 0.000270 0.793919 -0.132455 -0.132185 0.264640 27.239651 30.851136 -0.000076 0.000256 30.851650 0.000092 20.016166 0.000691 5 Mn 3.878000 6.716893 0.000000 1.168378 149.917437 0.29963549E+04 0.10651132E+06 22.290352 17.482310 0.032833 1.856948 0.998553 48.496983 136.768789 0.450472 0.382504 -1.164891 0.000000 -0.000000 0.000000 0.000000 -0.078260 0.000000 -0.000000 -0.351223 -0.429557 -0.143186 -0.120668 0.263853 27.790088 33.370704 1.487694 0.000001 11.289368 -0.000000 38.710192 4.811677 6 Mn -3.878000 6.716893 0.000000 1.168373 149.919919 0.29964373E+04 0.10651507E+06 22.290635 17.482606 0.032787 1.856933 0.998553 48.497387 136.770808 0.450466 0.382506 -1.164888 0.000000 0.000000 0.000000 0.000000 -0.112974 -0.000000 -0.000000 0.311164 -0.429574 -0.143191 -0.120677 0.263868 27.790285 15.521518 8.817660 -0.000000 29.138876 -0.000000 38.710462 4.811707 7 Mn 7.756000 0.000000 0.000000 1.168367 149.913023 0.29962653E+04 0.10650719E+06 22.289782 17.481938 0.032811 1.856941 0.998553 48.496702 136.766763 0.450482 0.382499 -1.164896 0.000000 -0.000000 0.000000 0.000000 0.191250 -0.000000 -0.000000 0.040075 -0.429611 -0.143204 -0.120695 0.263899 27.789262 18.097770 -10.305095 0.000000 26.561204 0.000000 38.708812 4.811703 8 Mn -3.878000 6.716893 7.822500 1.168389 149.906868 0.29961221E+04 0.10650068E+06 22.289094 17.481439 0.032886 1.856969 0.998553 48.495934 136.763092 0.450492 0.382495 -1.164900 -0.000000 -0.000000 -0.000000 0.000000 0.078286 0.000000 0.000000 -0.351310 -0.429650 -0.143217 -0.120702 0.263919 27.788380 33.368743 -1.487678 0.000000 11.288817 0.000000 38.707581 4.811752 9 Mn 3.878000 6.716893 7.822500 1.168396 149.922658 0.29964622E+04 0.10651620E+06 22.290920 17.482673 0.032802 1.856933 0.998553 48.497605 136.771697 0.450465 0.382506 -1.164888 -0.000000 -0.000000 0.000000 0.000000 0.112935 -0.000000 -0.000000 0.311062 -0.429453 -0.143151 -0.120633 0.263784 27.790876 15.521721 -8.817926 0.000000 29.139496 -0.000001 38.711410 4.811691 10 Mn 7.756000 0.000000 7.822500 1.168367 149.921515 0.29964719E+04 0.10651665E+06 22.290829 17.482739 0.032752 1.856922 0.998553 48.497539 136.771679 0.450463 0.382508 -1.164886 0.000000 0.000000 -0.000000 0.000000 -0.191230 -0.000000 -0.000000 0.040102 -0.429580 -0.143193 -0.120682 0.263875 27.790534 18.098490 10.305515 0.000000 26.562456 0.000000 38.710656 4.811737 11 H 1.390651 3.846093 13.163703 0.125147 1.189030 0.87983218E+01 0.87435697E+02 1.775049 1.675305 -1.128508 2.348804 0.996838 3.392110 9.199905 0.515227 1.196242 -0.729381 0.021482 -0.018025 0.023967 0.036889 -0.002685 0.010112 -0.008462 -0.010934 -0.001509 -0.013853 -0.001274 0.015126 1.813248 1.926529 -0.333709 0.390910 1.732522 -0.212665 1.780693 -0.000129 12 H -5.120511 10.306401 13.163703 0.125144 1.189124 0.87992244E+01 0.87447341E+02 1.775179 1.675419 -1.128526 2.348792 0.996838 3.392265 9.200615 0.515193 1.196282 -0.729371 -0.026350 -0.009592 0.023965 0.036887 -0.003392 -0.012382 -0.004528 0.010117 -0.001520 -0.013851 -0.001271 0.015123 1.813385 2.070190 0.250893 -0.379674 1.589138 -0.232235 1.780826 -0.000130 13 H 3.729860 12.715078 13.163703 0.125147 1.189079 0.87987876E+01 0.87441691E+02 1.775115 1.675362 -1.128529 2.348793 0.996838 3.392191 9.200268 0.515211 1.196260 -0.729377 0.004868 0.027616 0.023966 0.036888 0.006076 0.002270 0.012987 0.000816 -0.001514 -0.013851 -0.001272 0.015123 1.813317 1.492072 0.082851 -0.011283 2.167120 0.444900 1.780761 -0.000130 14 H 6.365349 9.587693 13.163703 0.125147 1.189030 0.87983218E+01 0.87435696E+02 1.775049 1.675305 -1.128508 2.348804 0.996838 3.392110 9.199905 0.515227 1.196242 -0.729381 -0.021482 0.018025 0.023967 0.036889 -0.002685 -0.010112 0.008462 -0.010934 -0.001509 -0.013853 -0.001274 0.015126 1.813248 1.926529 -0.333709 -0.390910 1.732522 0.212665 1.780693 -0.000129 15 H 12.876511 3.127385 13.163703 0.125144 1.189124 0.87992259E+01 0.87447362E+02 1.775179 1.675419 -1.128526 2.348792 0.996838 3.392265 9.200616 0.515193 1.196283 -0.729371 0.026350 0.009592 0.023965 0.036887 -0.003392 0.012382 0.004528 0.010117 -0.001520 -0.013851 -0.001271 0.015123 1.813385 2.070190 0.250893 0.379674 1.589139 0.232235 1.780826 -0.000130 16 H 4.026140 0.718708 13.163703 0.125146 1.189079 0.87987915E+01 0.87441736E+02 1.775115 1.675362 -1.128529 2.348793 0.996838 3.392192 9.200270 0.515211 1.196260 -0.729377 -0.004868 -0.027616 0.023966 0.036888 0.006076 -0.002270 -0.012987 0.000816 -0.001514 -0.013851 -0.001272 0.015123 1.813318 1.492072 0.082851 0.011283 2.167120 -0.444900 1.780761 -0.000130 17 H 9.146651 9.587693 10.303797 0.125148 1.189054 0.87985522E+01 0.87438663E+02 1.775082 1.675333 -1.128512 2.348803 0.996838 3.392147 9.200077 0.515218 1.196251 -0.729379 0.021482 0.018025 -0.023966 0.036888 0.002685 -0.010112 -0.008460 -0.010933 -0.001513 -0.013851 -0.001272 0.015124 1.813283 1.926568 0.333721 -0.390923 1.732555 -0.212673 1.780727 -0.000127 18 H 2.635489 3.127385 10.303797 0.125147 1.189054 0.87985522E+01 0.87438554E+02 1.775069 1.675324 -1.128528 2.348790 0.996838 3.392157 9.200061 0.515225 1.196238 -0.729382 -0.026351 0.009591 -0.023967 0.036888 0.003392 0.012384 -0.004526 0.010119 -0.001510 -0.013853 -0.001274 0.015126 1.813269 2.070048 -0.250866 0.379633 1.589046 -0.232210 1.780714 -0.000127 19 H 11.485860 0.718708 10.303797 0.125145 1.189118 0.87991585E+01 0.87446480E+02 1.775169 1.675410 -1.128531 2.348791 0.996838 3.392252 9.200554 0.515196 1.196278 -0.729372 0.004868 -0.027616 -0.023965 0.036887 -0.006077 -0.002270 0.012986 0.000816 -0.001519 -0.013851 -0.001271 0.015123 1.813375 1.492113 -0.082853 0.011285 2.167194 0.444922 1.780816 -0.000127 20 H -1.390651 3.846093 10.303797 0.125148 1.189055 0.87985589E+01 0.87438745E+02 1.775083 1.675334 -1.128512 2.348803 0.996838 3.392148 9.200080 0.515218 1.196251 -0.729379 -0.021482 -0.018025 -0.023966 0.036888 0.002685 0.010112 0.008460 -0.010932 -0.001513 -0.013851 -0.001272 0.015124 1.813284 1.926568 0.333722 0.390923 1.732555 0.212673 1.780727 -0.000127 21 H 5.120511 10.306401 10.303797 0.125146 1.189054 0.87985561E+01 0.87438600E+02 1.775070 1.675324 -1.128528 2.348790 0.996838 3.392158 9.200063 0.515225 1.196237 -0.729382 0.026351 -0.009591 -0.023967 0.036888 0.003392 -0.012384 0.004526 0.010119 -0.001510 -0.013853 -0.001274 0.015126 1.813270 2.070049 -0.250866 -0.379634 1.589046 0.232210 1.780714 -0.000127 22 H -3.729860 12.715078 10.303797 0.125144 1.189118 0.87991627E+01 0.87446532E+02 1.775170 1.675410 -1.128531 2.348791 0.996838 3.392253 9.200557 0.515196 1.196278 -0.729372 -0.004868 0.027616 -0.023965 0.036887 -0.006077 0.002270 -0.012986 0.000816 -0.001519 -0.013851 -0.001271 0.015123 1.813375 1.492114 -0.082853 -0.011285 2.167195 -0.444923 1.780817 -0.000127 23 H 6.365349 9.587693 2.481297 0.125147 1.189030 0.87983216E+01 0.87435691E+02 1.775049 1.675304 -1.128508 2.348804 0.996838 3.392110 9.199904 0.515227 1.196241 -0.729381 -0.021482 0.018025 -0.023967 0.036889 -0.002685 0.010112 -0.008462 -0.010934 -0.001509 -0.013853 -0.001274 0.015126 1.813248 1.926529 -0.333709 0.390910 1.732522 -0.212665 1.780693 -0.000129 24 H 12.876511 3.127385 2.481297 0.125144 1.189124 0.87992244E+01 0.87447342E+02 1.775179 1.675419 -1.128526 2.348792 0.996838 3.392265 9.200615 0.515193 1.196282 -0.729371 0.026350 0.009592 -0.023965 0.036887 -0.003392 -0.012382 -0.004528 0.010117 -0.001520 -0.013851 -0.001271 0.015123 1.813385 2.070190 0.250893 -0.379674 1.589138 -0.232235 1.780826 -0.000130 25 H 4.026140 0.718708 2.481297 0.125147 1.189079 0.87987876E+01 0.87441691E+02 1.775115 1.675362 -1.128529 2.348793 0.996838 3.392191 9.200268 0.515211 1.196260 -0.729377 -0.004868 -0.027616 -0.023966 0.036888 0.006076 0.002270 0.012987 0.000816 -0.001514 -0.013851 -0.001272 0.015123 1.813317 1.492072 0.082851 -0.011283 2.167120 0.444900 1.780761 -0.000130 26 H 1.390651 3.846093 2.481297 0.125147 1.189030 0.87983234E+01 0.87435718E+02 1.775049 1.675305 -1.128509 2.348804 0.996838 3.392110 9.199906 0.515226 1.196242 -0.729381 0.021482 -0.018025 -0.023967 0.036889 -0.002685 -0.010112 0.008462 -0.010934 -0.001509 -0.013853 -0.001274 0.015126 1.813248 1.926530 -0.333709 -0.390910 1.732522 0.212665 1.780693 -0.000129 27 H -5.120511 10.306401 2.481297 0.125144 1.189124 0.87992294E+01 0.87447401E+02 1.775179 1.675419 -1.128526 2.348792 0.996838 3.392266 9.200617 0.515193 1.196282 -0.729372 -0.026350 -0.009592 -0.023966 0.036887 -0.003392 0.012382 0.004528 0.010117 -0.001520 -0.013851 -0.001271 0.015123 1.813385 2.070190 0.250893 0.379674 1.589138 0.232235 1.780826 -0.000130 28 H 3.729860 12.715078 2.481297 0.125147 1.189079 0.87987892E+01 0.87441712E+02 1.775115 1.675362 -1.128529 2.348793 0.996838 3.392191 9.200269 0.515210 1.196260 -0.729377 0.004868 0.027616 -0.023966 0.036888 0.006076 -0.002270 -0.012987 0.000816 -0.001514 -0.013851 -0.001272 0.015123 1.813318 1.492072 0.082851 0.011283 2.167120 -0.444900 1.780761 -0.000130 29 H -1.390651 3.846093 5.341203 0.125148 1.189055 0.87985570E+01 0.87438717E+02 1.775082 1.675333 -1.128512 2.348803 0.996838 3.392148 9.200078 0.515219 1.196250 -0.729379 -0.021482 -0.018025 0.023966 0.036888 0.002685 -0.010112 -0.008460 -0.010933 -0.001513 -0.013851 -0.001272 0.015124 1.813283 1.926568 0.333721 -0.390923 1.732555 -0.212673 1.780727 -0.000127 30 H 5.120511 10.306401 5.341203 0.125147 1.189054 0.87985542E+01 0.87438571E+02 1.775069 1.675323 -1.128528 2.348790 0.996838 3.392158 9.200061 0.515225 1.196237 -0.729382 0.026351 -0.009591 0.023967 0.036888 0.003392 0.012384 -0.004526 0.010119 -0.001510 -0.013853 -0.001274 0.015126 1.813268 2.070047 -0.250866 0.379633 1.589045 -0.232210 1.780713 -0.000127 31 H -3.729860 12.715078 5.341203 0.125145 1.189118 0.87991604E+01 0.87446508E+02 1.775170 1.675410 -1.128531 2.348791 0.996838 3.392252 9.200556 0.515196 1.196278 -0.729372 -0.004868 0.027616 0.023965 0.036887 -0.006077 -0.002270 0.012986 0.000816 -0.001519 -0.013851 -0.001271 0.015123 1.813375 1.492114 -0.082853 0.011285 2.167195 0.444923 1.780817 -0.000127 32 H 9.146651 9.587693 5.341203 0.125148 1.189055 0.87985589E+01 0.87438745E+02 1.775083 1.675334 -1.128512 2.348803 0.996838 3.392148 9.200080 0.515218 1.196251 -0.729379 0.021482 0.018025 0.023966 0.036888 0.002685 0.010112 0.008460 -0.010933 -0.001513 -0.013851 -0.001272 0.015124 1.813284 1.926568 0.333722 0.390923 1.732555 0.212673 1.780727 -0.000127 33 H 2.635489 3.127385 5.341203 0.125146 1.189054 0.87985561E+01 0.87438600E+02 1.775070 1.675324 -1.128528 2.348790 0.996838 3.392158 9.200063 0.515225 1.196237 -0.729382 -0.026351 0.009591 0.023967 0.036888 0.003392 -0.012384 0.004526 0.010119 -0.001510 -0.013853 -0.001274 0.015126 1.813270 2.070049 -0.250866 -0.379634 1.589046 0.232210 1.780714 -0.000127 34 H 11.485860 0.718708 5.341203 0.125144 1.189118 0.87991643E+01 0.87446554E+02 1.775170 1.675410 -1.128531 2.348791 0.996838 3.392253 9.200558 0.515196 1.196278 -0.729372 0.004868 -0.027616 0.023965 0.036887 -0.006077 0.002270 -0.012986 0.000816 -0.001519 -0.013851 -0.001271 0.015123 1.813376 1.492114 -0.082854 -0.011285 2.167196 -0.444923 1.780817 -0.000127 35 H 0.000000 2.696161 11.733750 0.097420 1.091645 0.76722776E+01 0.73119043E+02 1.625143 1.522591 -0.709200 2.529425 0.999875 3.246208 8.409570 0.567187 1.133114 -0.744997 -0.000000 -0.033453 0.000000 0.033453 0.000000 0.009083 0.000000 -0.015543 -0.005447 -0.013766 0.005087 0.008679 1.666766 1.529618 0.000000 0.021419 2.216804 0.000000 1.253876 0.000019 36 H -5.421056 12.085706 11.733750 0.097416 1.091658 0.76724237E+01 0.73120974E+02 1.625177 1.522623 -0.709200 2.529422 0.999875 3.246230 8.409729 0.567170 1.133139 -0.744991 -0.028970 0.016726 0.000000 0.033452 -0.006730 -0.004541 -0.007866 0.007771 -0.005448 -0.013767 0.005088 0.008679 1.666800 2.045049 -0.297566 -0.010710 1.701451 -0.018551 1.253900 0.000018 37 H 5.421056 12.085706 11.733750 0.097420 1.091654 0.76723642E+01 0.73120076E+02 1.625151 1.522599 -0.709200 2.529423 0.999875 3.246228 8.409634 0.567186 1.133113 -0.744998 0.028970 0.016727 -0.000000 0.033452 0.006730 -0.004542 0.007866 0.007771 -0.005447 -0.013767 0.005088 0.008679 1.666774 2.045016 0.297561 -0.010710 1.701424 0.018550 1.253882 0.000019 38 H 7.756000 10.737625 11.733750 0.097418 1.091648 0.76723053E+01 0.73119378E+02 1.625147 1.522595 -0.709200 2.529424 0.999875 3.246213 8.409589 0.567186 1.133115 -0.744997 0.000000 0.033453 0.000000 0.033453 0.000000 -0.009083 -0.000000 -0.015543 -0.005447 -0.013766 0.005087 0.008679 1.666770 1.529622 0.000000 -0.021419 2.216811 -0.000000 1.253879 0.000018 39 H 13.177056 1.348080 11.733750 0.097414 1.091661 0.76724511E+01 0.73121302E+02 1.625180 1.522626 -0.709200 2.529422 0.999875 3.246235 8.409747 0.567169 1.133140 -0.744991 0.028970 -0.016726 0.000000 0.033452 -0.006730 0.004541 0.007866 0.007771 -0.005448 -0.013767 0.005088 0.008679 1.666804 2.045055 -0.297567 0.010710 1.701455 0.018551 1.253902 0.000018 40 H 2.334944 1.348080 11.733750 0.097418 1.091657 0.76723899E+01 0.73120394E+02 1.625156 1.522603 -0.709201 2.529422 0.999875 3.246232 8.409653 0.567184 1.133115 -0.744997 -0.028970 -0.016727 -0.000000 0.033452 0.006730 0.004542 -0.007866 0.007771 -0.005447 -0.013767 0.005088 0.008679 1.666779 2.045023 0.297563 0.010710 1.701429 -0.018550 1.253885 0.000019 41 H 7.756000 10.737625 3.911250 0.097420 1.091645 0.76722776E+01 0.73119043E+02 1.625143 1.522591 -0.709200 2.529425 0.999875 3.246208 8.409570 0.567187 1.133114 -0.744997 0.000000 0.033453 -0.000000 0.033453 0.000000 0.009083 0.000000 -0.015543 -0.005447 -0.013766 0.005087 0.008679 1.666766 1.529618 0.000000 0.021419 2.216804 0.000000 1.253876 0.000018 42 H 13.177056 1.348080 3.911250 0.097416 1.091658 0.76724223E+01 0.73120955E+02 1.625176 1.522622 -0.709200 2.529422 0.999875 3.246230 8.409728 0.567170 1.133139 -0.744991 0.028970 -0.016726 -0.000000 0.033452 -0.006730 -0.004541 -0.007866 0.007771 -0.005448 -0.013767 0.005088 0.008679 1.666800 2.045049 -0.297566 -0.010710 1.701451 -0.018551 1.253900 0.000018 43 H 2.334944 1.348080 3.911250 0.097420 1.091654 0.76723645E+01 0.73120082E+02 1.625152 1.522599 -0.709200 2.529423 0.999875 3.246228 8.409635 0.567186 1.133113 -0.744998 -0.028970 -0.016727 0.000000 0.033452 0.006730 -0.004542 0.007866 0.007771 -0.005447 -0.013767 0.005088 0.008679 1.666774 2.045016 0.297561 -0.010710 1.701424 0.018550 1.253882 0.000019 44 H 0.000000 2.696161 3.911250 0.097418 1.091648 0.76723049E+01 0.73119372E+02 1.625147 1.522595 -0.709200 2.529424 0.999875 3.246213 8.409588 0.567186 1.133115 -0.744997 -0.000000 -0.033453 -0.000000 0.033453 0.000000 -0.009083 -0.000000 -0.015543 -0.005447 -0.013766 0.005087 0.008679 1.666770 1.529621 0.000000 -0.021419 2.216811 -0.000000 1.253878 0.000018 45 H -5.421056 12.085706 3.911250 0.097414 1.091661 0.76724511E+01 0.73121302E+02 1.625180 1.522626 -0.709200 2.529422 0.999875 3.246235 8.409747 0.567169 1.133140 -0.744991 -0.028970 0.016726 -0.000000 0.033452 -0.006730 0.004541 0.007866 0.007771 -0.005448 -0.013767 0.005088 0.008679 1.666804 2.045055 -0.297567 0.010710 1.701455 0.018551 1.253902 0.000018 46 H 5.421056 12.085706 3.911250 0.097418 1.091657 0.76723899E+01 0.73120394E+02 1.625156 1.522603 -0.709201 2.529422 0.999875 3.246232 8.409653 0.567184 1.133115 -0.744997 0.028970 0.016727 0.000000 0.033452 0.006730 0.004542 -0.007866 0.007771 -0.005447 -0.013767 0.005088 0.008679 1.666779 2.045023 0.297563 0.010710 1.701429 -0.018550 1.253885 0.000019 47 C 0.798868 5.690552 12.569193 0.138107 31.376351 0.38182430E+03 0.86753405E+04 8.800124 6.643508 0.034141 2.041075 0.999391 25.620063 72.007813 0.621900 0.433474 -1.055360 -0.053028 -0.009912 -0.053913 0.076268 -0.014923 -0.047928 -0.006446 0.079880 0.062759 -0.057161 -0.016522 0.073683 10.177875 9.758749 0.949256 4.942353 11.424308 1.327506 9.350568 0.000886 48 C 1.666764 6.548971 13.464087 0.595735 22.919631 0.24652089E+03 0.50793314E+04 7.395804 5.556908 0.039674 2.075150 0.999394 22.063951 61.331786 0.632862 0.469725 -1.022464 0.047590 0.041191 0.056201 0.084381 0.002579 -0.104629 -0.010207 0.078961 0.106742 -0.077529 -0.056410 0.133939 8.532759 8.823780 -0.407785 4.326891 8.551988 0.100392 8.222509 0.005171 49 C 0.823687 4.304185 12.584838 -0.138267 29.658717 0.41087819E+03 0.95372098E+04 8.322155 6.785368 0.093933 2.010339 0.999630 28.949399 83.062088 0.627961 0.420209 -1.060357 -0.012007 0.002416 -0.015474 0.019735 -0.008119 -0.017098 -0.018169 0.037405 0.052501 -0.037851 0.005021 0.032830 8.983046 8.840235 0.155544 3.294181 10.792976 0.774824 7.315926 0.000606 50 C -3.227272 9.896670 12.569193 0.138102 31.375940 0.38181968E+03 0.86751851E+04 8.799968 6.643414 0.034085 2.041056 0.999391 25.619842 72.006331 0.621914 0.433467 -1.055367 0.017932 0.050881 -0.053909 0.076267 0.042049 0.018384 0.044732 -0.014093 0.062769 -0.057160 -0.016525 0.073686 10.177671 10.185656 -1.195867 -1.321462 10.997004 -4.943821 9.350354 0.000884 51 C -2.917807 8.715840 13.464087 0.595739 22.919182 0.24651513E+03 0.50791693E+04 7.395634 5.556794 0.039685 2.075154 0.999394 22.063622 61.330058 0.632879 0.469717 -1.022471 0.011878 -0.061806 0.056204 0.084380 0.032906 0.043475 0.095722 -0.043951 0.106747 -0.077534 -0.056414 0.133948 8.532542 8.972936 0.321489 -2.076411 8.402444 -3.797229 8.222246 0.005169 52 C -4.440310 10.568359 12.584838 -0.138274 29.658890 0.41087971E+03 0.95372595E+04 8.322174 6.785356 0.093932 2.010336 0.999630 28.949626 83.062966 0.627965 0.420206 -1.060358 0.008100 0.009191 -0.015474 0.019737 0.020258 -0.007181 0.023889 -0.004638 0.052495 -0.037848 0.005021 0.032827 8.983084 10.170087 -0.923271 -0.976132 9.463170 -3.240319 7.315994 0.000605 53 C 2.428404 11.280350 12.569193 0.138113 31.376217 0.38182200E+03 0.86752649E+04 8.800071 6.643469 0.034109 2.041065 0.999391 25.619939 72.007093 0.621905 0.433471 -1.055363 0.035094 -0.040965 -0.053915 0.076267 -0.027126 0.029550 -0.038285 -0.065783 0.062760 -0.057161 -0.016524 0.073684 10.177817 11.829877 0.246537 -3.620828 9.353033 3.616453 9.350543 0.000885 54 C 1.251043 11.602761 13.464087 0.595723 22.919885 0.24652408E+03 0.50794081E+04 7.395831 5.556928 0.039639 2.075135 0.999394 22.064042 61.331878 0.632865 0.469723 -1.022466 -0.059465 0.020623 0.056196 0.084376 -0.035481 0.061157 -0.085503 -0.035014 0.106746 -0.077528 -0.056409 0.133937 8.532785 8.266857 0.086211 -2.250423 9.108989 3.696970 8.222508 0.005170 55 C 3.616623 11.995028 12.584838 -0.138266 29.658679 0.41087729E+03 0.95371818E+04 8.322118 6.785332 0.093938 2.010341 0.999630 28.949492 83.062276 0.627967 0.420205 -1.060359 0.003908 -0.011606 -0.015477 0.019736 -0.012140 0.024282 -0.005724 -0.032763 0.052504 -0.037850 0.005019 0.032831 8.983011 10.439369 0.767757 -2.318097 9.193728 2.465475 7.315935 0.000606 56 C 6.957132 7.743234 12.569193 0.138107 31.376353 0.38182433E+03 0.86753413E+04 8.800125 6.643509 0.034141 2.041075 0.999391 25.620064 72.007818 0.621900 0.433474 -1.055360 0.053028 0.009912 -0.053913 0.076268 -0.014923 0.047928 0.006446 0.079880 0.062759 -0.057161 -0.016522 0.073683 10.177876 9.758750 0.949256 -4.942353 11.424309 -1.327507 9.350569 0.000885 57 C 6.089236 6.884815 13.464087 0.595735 22.919631 0.24652089E+03 0.50793315E+04 7.395805 5.556909 0.039674 2.075150 0.999394 22.063951 61.331788 0.632862 0.469725 -1.022464 -0.047590 -0.041191 0.056201 0.084381 0.002579 0.104629 0.010207 0.078961 0.106742 -0.077529 -0.056410 0.133939 8.532759 8.823780 -0.407785 -4.326891 8.551989 -0.100392 8.222510 0.005171 58 C 6.932313 9.129601 12.584838 -0.138267 29.658721 0.41087826E+03 0.95372115E+04 8.322155 6.785368 0.093934 2.010340 0.999630 28.949401 83.062090 0.627961 0.420209 -1.060357 0.012007 -0.002417 -0.015474 0.019735 -0.008119 0.017098 0.018169 0.037405 0.052501 -0.037851 0.005021 0.032830 8.983046 8.840235 0.155545 -3.294180 10.792977 -0.774825 7.315926 0.000606 59 C 10.983272 3.537116 12.569193 0.138102 31.375942 0.38181971E+03 0.86751859E+04 8.799968 6.643414 0.034085 2.041056 0.999391 25.619843 72.006335 0.621914 0.433467 -1.055367 -0.017932 -0.050881 -0.053909 0.076267 0.042049 -0.018384 -0.044732 -0.014093 0.062769 -0.057161 -0.016525 0.073686 10.177672 10.185657 -1.195867 1.321462 10.997005 4.943822 9.350355 0.000884 60 C 10.673807 4.717946 13.464087 0.595739 22.919183 0.24651515E+03 0.50791697E+04 7.395634 5.556794 0.039685 2.075154 0.999394 22.063623 61.330061 0.632879 0.469717 -1.022471 -0.011878 0.061806 0.056204 0.084380 0.032906 -0.043475 -0.095722 -0.043951 0.106747 -0.077534 -0.056414 0.133948 8.532542 8.972936 0.321489 2.076411 8.402444 3.797229 8.222246 0.005169 61 C 12.196310 2.865427 12.584838 -0.138274 29.658891 0.41087973E+03 0.95372599E+04 8.322173 6.785356 0.093932 2.010336 0.999630 28.949627 83.062962 0.627965 0.420206 -1.060358 -0.008100 -0.009191 -0.015474 0.019737 0.020258 0.007181 -0.023889 -0.004638 0.052495 -0.037848 0.005021 0.032827 8.983083 10.170086 -0.923272 0.976132 9.463170 3.240319 7.315994 0.000605 62 C 5.327596 2.153436 12.569193 0.138113 31.376220 0.38182203E+03 0.86752657E+04 8.800071 6.643469 0.034109 2.041065 0.999391 25.619940 72.007099 0.621905 0.433471 -1.055363 -0.035094 0.040965 -0.053915 0.076267 -0.027126 -0.029550 0.038285 -0.065783 0.062760 -0.057161 -0.016524 0.073684 10.177819 11.829879 0.246538 3.620829 9.353034 -3.616453 9.350543 0.000885 63 C 6.504957 1.831025 13.464087 0.595723 22.919885 0.24652408E+03 0.50794080E+04 7.395831 5.556928 0.039639 2.075135 0.999394 22.064042 61.331878 0.632865 0.469723 -1.022466 0.059465 -0.020623 0.056196 0.084376 -0.035481 -0.061157 0.085503 -0.035014 0.106746 -0.077528 -0.056409 0.133937 8.532785 8.266857 0.086211 2.250423 9.108989 -3.696970 8.222508 0.005170 64 C 4.139377 1.438758 12.584838 -0.138266 29.658682 0.41087732E+03 0.95371827E+04 8.322118 6.785332 0.093939 2.010341 0.999630 28.949493 83.062278 0.627967 0.420205 -1.060359 -0.003908 0.011606 -0.015477 0.019736 -0.012140 -0.024282 0.005724 -0.032763 0.052504 -0.037850 0.005019 0.032831 8.983011 10.439371 0.767758 2.318097 9.193728 -2.465475 7.315935 0.000606 65 C 8.554868 7.743234 10.898307 0.138109 31.376196 0.38182254E+03 0.86752878E+04 8.800089 6.643490 0.034144 2.041078 0.999391 25.619988 72.007481 0.621901 0.433473 -1.055360 -0.053026 0.009912 0.053915 0.076268 0.014923 0.047928 -0.006447 0.079879 0.062762 -0.057161 -0.016521 0.073682 10.177824 9.758697 -0.949212 -4.942313 11.424264 1.327473 9.350511 0.000886 66 C 9.422764 6.884815 10.003413 0.595730 22.919633 0.24652125E+03 0.50793387E+04 7.395809 5.556918 0.039665 2.075148 0.999394 22.063890 61.331540 0.632861 0.469726 -1.022463 0.047593 -0.041189 -0.056200 0.084380 -0.002580 0.104630 -0.010209 0.078959 0.106742 -0.077531 -0.056409 0.133939 8.532754 8.823774 0.407794 -4.326875 8.552000 0.100396 8.222488 0.005171 67 C 8.579687 9.129601 10.882662 -0.138268 29.658610 0.41087624E+03 0.95371482E+04 8.322105 6.785326 0.093937 2.010341 0.999630 28.949387 83.061846 0.627967 0.420205 -1.060359 -0.012006 -0.002417 0.015476 0.019735 0.008117 0.017100 -0.018168 0.037407 0.052503 -0.037850 0.005018 0.032832 8.982991 8.840184 -0.155494 -3.294165 10.792902 0.774784 7.315886 0.000609 68 C 4.528728 3.537116 10.898307 0.138101 31.376693 0.38182868E+03 0.86754622E+04 8.800176 6.643537 0.034057 2.041045 0.999391 25.620211 72.008252 0.621900 0.433472 -1.055361 0.017931 -0.050881 0.053911 0.076268 -0.042048 -0.018383 0.044730 -0.014092 0.062756 -0.057158 -0.016524 0.073682 10.177952 10.185821 1.195867 1.321487 10.997373 -4.944053 9.350661 0.000887 69 C 4.838193 4.717946 10.003413 0.595745 22.919837 0.24652240E+03 0.50793747E+04 7.395858 5.556931 0.039655 2.075141 0.999394 22.064108 61.332468 0.632859 0.469726 -1.022462 0.011881 0.061808 -0.056202 0.084380 -0.032904 -0.043473 0.095714 -0.043949 0.106743 -0.077527 -0.056411 0.133939 8.532835 8.973176 -0.321534 2.076498 8.402761 -3.797424 8.222567 0.005172 70 C 3.315690 2.865427 10.882662 -0.138273 29.659094 0.41088435E+03 0.95373921E+04 8.322224 6.785417 0.093919 2.010330 0.999630 28.949705 83.063246 0.627959 0.420208 -1.060357 0.008099 -0.009192 0.015474 0.019736 -0.020256 0.007187 0.023890 -0.004636 0.052499 -0.037850 0.005023 0.032827 8.983128 10.170117 0.923339 0.976065 9.463258 -3.240326 7.316009 0.000610 71 C 10.184404 2.153436 10.898307 0.138110 31.375776 0.38181644E+03 0.86750912E+04 8.799936 6.643385 0.034123 2.041070 0.999391 25.619714 72.005836 0.621915 0.433466 -1.055367 0.035095 0.040966 0.053913 0.076266 0.027127 -0.029550 -0.038288 -0.065785 0.062770 -0.057163 -0.016526 0.073688 10.177642 11.829715 -0.246586 3.620734 9.352866 3.616352 9.350346 0.000885 72 C 9.007043 1.831025 10.003413 0.595728 22.919269 0.24651673E+03 0.50792060E+04 7.395623 5.556791 0.039665 2.075146 0.999394 22.063691 61.330099 0.632883 0.469713 -1.022474 -0.059463 -0.020622 -0.056198 0.084377 0.035484 -0.061161 -0.085508 -0.035018 0.106750 -0.077532 -0.056413 0.133945 8.532528 8.266632 -0.086247 2.250324 9.108716 3.696824 8.222235 0.005170 73 C 11.372623 1.438758 10.882662 -0.138272 29.658751 0.41087746E+03 0.95371917E+04 8.322143 6.785335 0.093932 2.010337 0.999630 28.949537 83.062569 0.627966 0.420205 -1.060359 0.003908 0.011607 0.015476 0.019736 0.012139 -0.024280 -0.005726 -0.032766 0.052498 -0.037848 0.005019 0.032829 8.983049 10.439409 -0.767733 2.318126 9.193762 2.465510 7.315976 0.000609 74 C -0.798868 5.690552 10.898307 0.138109 31.376195 0.38182254E+03 0.86752878E+04 8.800088 6.643490 0.034145 2.041078 0.999391 25.619988 72.007478 0.621901 0.433473 -1.055360 0.053026 -0.009912 0.053915 0.076268 0.014923 -0.047928 0.006447 0.079879 0.062762 -0.057161 -0.016521 0.073682 10.177823 9.758696 -0.949212 4.942312 11.424263 -1.327473 9.350510 0.000886 75 C -1.666764 6.548971 10.003413 0.595730 22.919634 0.24652127E+03 0.50793393E+04 7.395809 5.556919 0.039665 2.075148 0.999394 22.063891 61.331542 0.632861 0.469726 -1.022463 -0.047593 0.041189 -0.056200 0.084380 -0.002580 -0.104630 0.010209 0.078959 0.106742 -0.077531 -0.056409 0.133939 8.532754 8.823774 0.407794 4.326875 8.552000 -0.100396 8.222488 0.005171 76 C -0.823687 4.304185 10.882662 -0.138267 29.658602 0.41087609E+03 0.95371441E+04 8.322103 6.785324 0.093936 2.010341 0.999630 28.949383 83.061835 0.627967 0.420205 -1.060359 0.012006 0.002417 0.015476 0.019735 0.008117 -0.017100 0.018168 0.037407 0.052503 -0.037850 0.005018 0.032832 8.982989 8.840183 -0.155493 3.294165 10.792899 -0.774782 7.315886 0.000610 77 C 3.227272 9.896670 10.898307 0.138101 31.376691 0.38182866E+03 0.86754616E+04 8.800176 6.643537 0.034057 2.041045 0.999391 25.620210 72.008248 0.621900 0.433472 -1.055361 -0.017931 0.050881 0.053911 0.076268 -0.042048 0.018383 -0.044730 -0.014092 0.062756 -0.057158 -0.016524 0.073682 10.177951 10.185820 1.195867 -1.321487 10.997372 4.944052 9.350661 0.000887 78 C 2.917807 8.715840 10.003413 0.595745 22.919838 0.24652242E+03 0.50793753E+04 7.395859 5.556931 0.039655 2.075141 0.999394 22.064109 61.332471 0.632859 0.469726 -1.022462 -0.011881 -0.061808 -0.056202 0.084380 -0.032904 0.043473 -0.095714 -0.043949 0.106744 -0.077527 -0.056411 0.133939 8.532835 8.973176 -0.321535 -2.076498 8.402761 3.797425 8.222567 0.005172 79 C 4.440310 10.568359 10.882662 -0.138273 29.659085 0.41088419E+03 0.95373877E+04 8.322223 6.785416 0.093919 2.010330 0.999630 28.949700 83.063232 0.627959 0.420209 -1.060357 -0.008099 0.009192 0.015474 0.019736 -0.020256 -0.007187 -0.023890 -0.004636 0.052499 -0.037850 0.005023 0.032827 8.983126 10.170116 0.923338 -0.976067 9.463255 3.240325 7.316008 0.000610 80 C -2.428404 11.280350 10.898307 0.138110 31.375774 0.38181642E+03 0.86750906E+04 8.799936 6.643385 0.034123 2.041070 0.999391 25.619713 72.005833 0.621915 0.433466 -1.055367 -0.035095 -0.040966 0.053913 0.076266 0.027127 0.029550 0.038288 -0.065785 0.062770 -0.057163 -0.016526 0.073688 10.177642 11.829714 -0.246586 -3.620733 9.352866 -3.616352 9.350345 0.000885 81 C -1.251043 11.602761 10.003413 0.595728 22.919271 0.24651675E+03 0.50792066E+04 7.395623 5.556791 0.039665 2.075146 0.999394 22.063692 61.330101 0.632883 0.469713 -1.022474 0.059463 0.020622 -0.056198 0.084377 0.035484 0.061161 0.085508 -0.035018 0.106750 -0.077532 -0.056413 0.133945 8.532527 8.266631 -0.086247 -2.250324 9.108716 -3.696824 8.222235 0.005170 82 C -3.616623 11.995028 10.882662 -0.138272 29.658742 0.41087731E+03 0.95371875E+04 8.322141 6.785333 0.093931 2.010337 0.999630 28.949533 83.062555 0.627966 0.420205 -1.060359 -0.003908 -0.011607 0.015476 0.019736 0.012139 0.024280 0.005726 -0.032766 0.052498 -0.037848 0.005019 0.032829 8.983047 10.439406 -0.767733 -2.318125 9.193762 -2.465511 7.315975 0.000609 83 C 6.957132 7.743234 3.075807 0.138107 31.376354 0.38182434E+03 0.86753415E+04 8.800125 6.643509 0.034141 2.041075 0.999391 25.620064 72.007820 0.621900 0.433474 -1.055360 0.053029 0.009912 0.053913 0.076268 -0.014923 -0.047928 -0.006446 0.079880 0.062759 -0.057161 -0.016522 0.073683 10.177877 9.758751 0.949256 4.942354 11.424309 1.327507 9.350570 0.000885 84 C 6.089236 6.884815 2.180913 0.595735 22.919623 0.24652082E+03 0.50793296E+04 7.395803 5.556908 0.039674 2.075150 0.999394 22.063948 61.331778 0.632862 0.469725 -1.022464 -0.047590 -0.041191 -0.056201 0.084381 0.002579 -0.104629 -0.010207 0.078961 0.106742 -0.077529 -0.056410 0.133939 8.532758 8.823778 -0.407783 4.326889 8.551987 0.100396 8.222507 0.005171 85 C 6.932313 9.129601 3.060162 -0.138267 29.658716 0.41087817E+03 0.95372090E+04 8.322155 6.785368 0.093933 2.010339 0.999630 28.949398 83.062085 0.627961 0.420209 -1.060357 0.012007 -0.002417 0.015474 0.019735 -0.008119 -0.017098 -0.018169 0.037405 0.052501 -0.037851 0.005021 0.032830 8.983046 8.840235 0.155544 3.294180 10.792976 0.774824 7.315926 0.000606 86 C 10.983272 3.537116 3.075807 0.138102 31.375945 0.38181974E+03 0.86751868E+04 8.799969 6.643414 0.034085 2.041056 0.999391 25.619844 72.006339 0.621914 0.433467 -1.055367 -0.017932 -0.050881 0.053909 0.076267 0.042049 0.018384 0.044732 -0.014093 0.062769 -0.057161 -0.016525 0.073686 10.177672 10.185656 -1.195867 -1.321462 10.997005 -4.943822 9.350356 0.000884 87 C 10.673807 4.717946 2.180913 0.595740 22.919176 0.24651508E+03 0.50791679E+04 7.395632 5.556793 0.039685 2.075154 0.999394 22.063620 61.330050 0.632879 0.469717 -1.022471 -0.011878 0.061806 -0.056204 0.084380 0.032906 0.043475 0.095722 -0.043951 0.106747 -0.077534 -0.056414 0.133948 8.532540 8.972933 0.321488 -2.076408 8.402443 -3.797229 8.222244 0.005169 88 C 12.196310 2.865427 3.060162 -0.138274 29.658886 0.41087964E+03 0.95372576E+04 8.322173 6.785356 0.093932 2.010336 0.999630 28.949624 83.062957 0.627965 0.420206 -1.060358 -0.008100 -0.009191 0.015474 0.019737 0.020258 -0.007181 0.023889 -0.004638 0.052495 -0.037848 0.005021 0.032827 8.983083 10.170085 -0.923271 -0.976132 9.463169 -3.240319 7.315994 0.000604 89 C 5.327596 2.153436 3.075807 0.138113 31.376222 0.38182206E+03 0.86752665E+04 8.800072 6.643469 0.034109 2.041065 0.999391 25.619941 72.007102 0.621905 0.433471 -1.055363 -0.035094 0.040965 0.053915 0.076267 -0.027126 0.029550 -0.038285 -0.065783 0.062760 -0.057161 -0.016524 0.073684 10.177819 11.829878 0.246537 -3.620829 9.353034 3.616454 9.350545 0.000885 90 C 6.504957 1.831025 2.180913 0.595723 22.919877 0.24652401E+03 0.50794062E+04 7.395829 5.556927 0.039639 2.075135 0.999394 22.064039 61.331868 0.632865 0.469723 -1.022466 0.059465 -0.020623 -0.056196 0.084376 -0.035481 0.061157 -0.085503 -0.035014 0.106746 -0.077528 -0.056409 0.133937 8.532783 8.266856 0.086210 -2.250425 9.108986 3.696967 8.222506 0.005170 91 C 4.139377 1.438758 3.060162 -0.138266 29.658678 0.41087726E+03 0.95371812E+04 8.322118 6.785332 0.093938 2.010341 0.999630 28.949491 83.062275 0.627967 0.420205 -1.060359 -0.003908 0.011606 0.015477 0.019736 -0.012140 0.024282 -0.005724 -0.032763 0.052504 -0.037850 0.005019 0.032831 8.983011 10.439369 0.767757 -2.318097 9.193728 2.465475 7.315935 0.000606 92 C 0.798868 5.690552 3.075807 0.138107 31.376358 0.38182438E+03 0.86753428E+04 8.800125 6.643509 0.034141 2.041075 0.999391 25.620066 72.007824 0.621900 0.433474 -1.055360 -0.053028 -0.009912 0.053913 0.076268 -0.014923 0.047928 0.006446 0.079880 0.062759 -0.057161 -0.016522 0.073683 10.177877 9.758751 0.949256 -4.942354 11.424309 -1.327506 9.350570 0.000885 93 C 1.666764 6.548971 2.180913 0.595735 22.919625 0.24652084E+03 0.50793302E+04 7.395803 5.556908 0.039674 2.075150 0.999394 22.063949 61.331779 0.632862 0.469725 -1.022464 0.047590 0.041191 -0.056201 0.084381 0.002579 0.104629 0.010207 0.078961 0.106742 -0.077529 -0.056410 0.133939 8.532757 8.823778 -0.407783 -4.326889 8.551987 -0.100396 8.222507 0.005171 94 C 0.823687 4.304185 3.060162 -0.138267 29.658716 0.41087817E+03 0.95372089E+04 8.322154 6.785367 0.093934 2.010340 0.999630 28.949398 83.062079 0.627961 0.420209 -1.060357 -0.012007 0.002417 0.015474 0.019735 -0.008119 0.017098 0.018169 0.037405 0.052501 -0.037851 0.005021 0.032830 8.983045 8.840234 0.155544 -3.294180 10.792976 -0.774824 7.315925 0.000606 95 C -3.227272 9.896670 3.075807 0.138102 31.375945 0.38181974E+03 0.86751868E+04 8.799969 6.643414 0.034084 2.041056 0.999391 25.619844 72.006340 0.621914 0.433467 -1.055367 0.017932 0.050881 0.053909 0.076267 0.042049 -0.018384 -0.044732 -0.014093 0.062769 -0.057161 -0.016525 0.073686 10.177673 10.185657 -1.195867 1.321462 10.997005 4.943822 9.350356 0.000884 96 C -2.917807 8.715840 2.180913 0.595739 22.919176 0.24651508E+03 0.50791680E+04 7.395633 5.556794 0.039685 2.075154 0.999394 22.063620 61.330051 0.632879 0.469717 -1.022471 0.011878 -0.061806 -0.056204 0.084380 0.032906 -0.043475 -0.095722 -0.043951 0.106747 -0.077534 -0.056414 0.133948 8.532540 8.972934 0.321488 2.076408 8.402443 3.797229 8.222244 0.005169 97 C -4.440310 10.568359 3.060162 -0.138274 29.658885 0.41087962E+03 0.95372566E+04 8.322172 6.785355 0.093933 2.010336 0.999630 28.949623 83.062948 0.627965 0.420206 -1.060358 0.008100 0.009191 0.015474 0.019737 0.020258 0.007181 -0.023889 -0.004638 0.052495 -0.037848 0.005021 0.032827 8.983082 10.170085 -0.923272 0.976131 9.463169 3.240318 7.315993 0.000605 98 C 2.428404 11.280350 3.075807 0.138113 31.376224 0.38182208E+03 0.86752673E+04 8.800072 6.643470 0.034108 2.041065 0.999391 25.619942 72.007106 0.621905 0.433471 -1.055363 0.035094 -0.040965 0.053915 0.076267 -0.027126 -0.029550 0.038285 -0.065783 0.062760 -0.057161 -0.016524 0.073684 10.177820 11.829879 0.246538 3.620829 9.353035 -3.616454 9.350545 0.000885 99 C 1.251043 11.602761 2.180913 0.595723 22.919877 0.24652401E+03 0.50794062E+04 7.395829 5.556927 0.039639 2.075135 0.999394 22.064039 61.331868 0.632865 0.469723 -1.022466 -0.059465 0.020623 -0.056196 0.084376 -0.035481 -0.061157 0.085503 -0.035014 0.106746 -0.077528 -0.056409 0.133937 8.532783 8.266857 0.086210 2.250425 9.108986 -3.696967 8.222506 0.005170 100 C 3.616623 11.995028 3.060162 -0.138266 29.658678 0.41087726E+03 0.95371810E+04 8.322117 6.785331 0.093939 2.010341 0.999630 28.949491 83.062268 0.627967 0.420205 -1.060359 0.003908 -0.011606 0.015477 0.019736 -0.012140 -0.024282 0.005724 -0.032763 0.052504 -0.037850 0.005019 0.032831 8.983010 10.439369 0.767758 2.318097 9.193727 -2.465475 7.315934 0.000606 101 C -0.798868 5.690552 4.746693 0.138109 31.376198 0.38182259E+03 0.86752893E+04 8.800089 6.643490 0.034144 2.041078 0.999391 25.619990 72.007487 0.621901 0.433473 -1.055360 0.053026 -0.009912 -0.053915 0.076268 0.014923 0.047928 -0.006447 0.079879 0.062762 -0.057161 -0.016521 0.073682 10.177824 9.758697 -0.949212 -4.942312 11.424265 1.327473 9.350510 0.000886 102 C -1.666764 6.548971 5.641587 0.595731 22.919633 0.24652122E+03 0.50793380E+04 7.395808 5.556918 0.039665 2.075148 0.999394 22.063888 61.331531 0.632861 0.469726 -1.022464 -0.047593 0.041189 0.056200 0.084380 -0.002580 0.104630 -0.010209 0.078959 0.106742 -0.077531 -0.056409 0.133939 8.532754 8.823774 0.407795 -4.326875 8.551999 0.100392 8.222488 0.005171 103 C -0.823687 4.304185 4.762338 -0.138267 29.658602 0.41087609E+03 0.95371440E+04 8.322103 6.785324 0.093937 2.010342 0.999630 28.949382 83.061828 0.627967 0.420205 -1.060359 0.012006 0.002417 -0.015476 0.019735 0.008117 0.017100 -0.018168 0.037407 0.052503 -0.037850 0.005018 0.032832 8.982989 8.840182 -0.155494 -3.294164 10.792901 0.774783 7.315885 0.000610 104 C 3.227272 9.896670 4.746693 0.138101 31.376694 0.38182870E+03 0.86754629E+04 8.800176 6.643537 0.034057 2.041045 0.999391 25.620212 72.008255 0.621900 0.433472 -1.055361 -0.017931 0.050881 -0.053911 0.076268 -0.042048 -0.018383 0.044730 -0.014092 0.062756 -0.057158 -0.016524 0.073682 10.177952 10.185821 1.195867 1.321487 10.997374 -4.944052 9.350661 0.000887 105 C 2.917807 8.715840 5.641587 0.595745 22.919837 0.24652238E+03 0.50793743E+04 7.395858 5.556931 0.039655 2.075141 0.999394 22.064107 61.332463 0.632860 0.469726 -1.022462 -0.011881 -0.061808 0.056202 0.084380 -0.032904 -0.043473 0.095714 -0.043949 0.106743 -0.077527 -0.056411 0.133939 8.532835 8.973177 -0.321535 2.076501 8.402760 -3.797423 8.222567 0.005172 106 C 4.440310 10.568359 4.762338 -0.138273 29.659088 0.41088424E+03 0.95373890E+04 8.322224 6.785417 0.093919 2.010331 0.999630 28.949701 83.063231 0.627959 0.420208 -1.060357 -0.008099 0.009192 -0.015474 0.019736 -0.020256 0.007187 0.023890 -0.004636 0.052499 -0.037850 0.005023 0.032827 8.983127 10.170116 0.923339 0.976065 9.463257 -3.240326 7.316008 0.000610 107 C -2.428404 11.280350 4.746693 0.138110 31.375779 0.38181649E+03 0.86750926E+04 8.799937 6.643385 0.034122 2.041069 0.999391 25.619716 72.005844 0.621915 0.433466 -1.055367 -0.035095 -0.040966 -0.053913 0.076266 0.027127 -0.029550 -0.038288 -0.065785 0.062770 -0.057163 -0.016526 0.073688 10.177643 11.829716 -0.246587 3.620733 9.352867 3.616352 9.350345 0.000885 108 C -1.251043 11.602761 5.641587 0.595728 22.919268 0.24651670E+03 0.50792051E+04 7.395623 5.556791 0.039665 2.075146 0.999394 22.063689 61.330093 0.632883 0.469713 -1.022474 0.059463 0.020622 0.056198 0.084377 0.035484 -0.061161 -0.085508 -0.035018 0.106750 -0.077532 -0.056413 0.133945 8.532528 8.266630 -0.086247 2.250322 9.108717 3.696826 8.222236 0.005170 109 C -3.616623 11.995028 4.762338 -0.138272 29.658745 0.41087736E+03 0.95371887E+04 8.322141 6.785333 0.093932 2.010337 0.999630 28.949534 83.062555 0.627967 0.420205 -1.060359 -0.003908 -0.011607 -0.015476 0.019736 0.012139 -0.024280 -0.005726 -0.032766 0.052498 -0.037848 0.005019 0.032829 8.983048 10.439407 -0.767733 2.318126 9.193761 2.465510 7.315975 0.000609 110 C 8.554868 7.743234 4.746693 0.138109 31.376197 0.38182259E+03 0.86752893E+04 8.800089 6.643490 0.034145 2.041078 0.999391 25.619990 72.007485 0.621901 0.433473 -1.055360 -0.053026 0.009912 -0.053915 0.076268 0.014923 -0.047928 0.006447 0.079879 0.062762 -0.057161 -0.016521 0.073682 10.177823 9.758697 -0.949212 4.942312 11.424265 -1.327473 9.350509 0.000886 111 C 9.422764 6.884815 5.641587 0.595731 22.919632 0.24652121E+03 0.50793379E+04 7.395808 5.556918 0.039665 2.075148 0.999394 22.063888 61.331533 0.632861 0.469726 -1.022463 0.047593 -0.041189 0.056200 0.084380 -0.002580 -0.104630 0.010209 0.078959 0.106742 -0.077531 -0.056409 0.133939 8.532754 8.823774 0.407795 4.326875 8.551999 -0.100392 8.222488 0.005171 112 C 8.579687 9.129601 4.762338 -0.138267 29.658598 0.41087601E+03 0.95371419E+04 8.322103 6.785324 0.093936 2.010341 0.999630 28.949380 83.061825 0.627967 0.420205 -1.060359 -0.012006 -0.002417 -0.015476 0.019735 0.008117 -0.017100 0.018168 0.037407 0.052503 -0.037850 0.005018 0.032832 8.982989 8.840182 -0.155493 3.294164 10.792899 -0.774782 7.315885 0.000609 113 C 4.528728 3.537116 4.746693 0.138101 31.376693 0.38182871E+03 0.86754629E+04 8.800176 6.643537 0.034057 2.041045 0.999391 25.620212 72.008254 0.621900 0.433472 -1.055361 0.017931 -0.050881 -0.053911 0.076268 -0.042048 0.018383 -0.044730 -0.014092 0.062756 -0.057158 -0.016524 0.073682 10.177951 10.185820 1.195867 -1.321487 10.997373 4.944052 9.350660 0.000887 114 C 4.838193 4.717946 5.641587 0.595745 22.919839 0.24652240E+03 0.50793748E+04 7.395859 5.556931 0.039655 2.075141 0.999394 22.064108 61.332467 0.632860 0.469726 -1.022462 0.011881 0.061808 0.056202 0.084380 -0.032904 0.043473 -0.095714 -0.043949 0.106743 -0.077527 -0.056411 0.133939 8.532835 8.973177 -0.321535 -2.076501 8.402761 3.797424 8.222568 0.005172 115 C 3.315690 2.865427 4.762338 -0.138273 29.659083 0.41088416E+03 0.95373868E+04 8.322223 6.785416 0.093919 2.010330 0.999630 28.949699 83.063229 0.627959 0.420209 -1.060357 0.008099 -0.009192 -0.015474 0.019736 -0.020256 -0.007187 -0.023890 -0.004636 0.052499 -0.037850 0.005023 0.032827 8.983126 10.170116 0.923338 -0.976066 9.463255 3.240325 7.316008 0.000610 116 C 10.184404 2.153436 4.746693 0.138110 31.375778 0.38181649E+03 0.86750927E+04 8.799936 6.643385 0.034123 2.041069 0.999391 25.619716 72.005842 0.621915 0.433466 -1.055367 0.035095 0.040966 -0.053913 0.076266 0.027127 0.029550 0.038288 -0.065785 0.062770 -0.057163 -0.016526 0.073688 10.177642 11.829715 -0.246587 -3.620733 9.352866 -3.616352 9.350345 0.000885 117 C 9.007043 1.831025 5.641587 0.595728 22.919268 0.24651670E+03 0.50792051E+04 7.395623 5.556791 0.039665 2.075146 0.999394 22.063689 61.330093 0.632883 0.469713 -1.022474 -0.059463 -0.020622 0.056198 0.084377 0.035484 0.061161 0.085508 -0.035018 0.106750 -0.077532 -0.056413 0.133945 8.532528 8.266630 -0.086247 -2.250322 9.108717 -3.696826 8.222236 0.005170 118 C 11.372623 1.438758 4.762338 -0.138271 29.658739 0.41087726E+03 0.95371861E+04 8.322141 6.785333 0.093931 2.010337 0.999630 28.949531 83.062552 0.627966 0.420205 -1.060359 0.003908 0.011607 -0.015476 0.019736 0.012139 0.024280 0.005726 -0.032766 0.052498 -0.037848 0.005019 0.032829 8.983047 10.439405 -0.767733 -2.318125 9.193762 -2.465511 7.315975 0.000609 119 C 0.000000 3.625779 11.733750 -0.043318 28.169043 0.37594447E+03 0.85158980E+04 8.029061 6.473932 0.264290 2.077761 0.999790 27.431374 77.195753 0.646778 0.418065 -1.064049 -0.000001 0.029194 0.000000 0.029194 -0.000001 -0.017768 0.000000 -0.009650 -0.012640 -0.021249 0.006932 0.014318 8.780328 9.579701 0.000017 3.480102 9.761170 0.000009 7.000112 0.000096 120 C -4.615983 11.620897 11.733750 -0.043328 28.169333 0.37594796E+03 0.85160173E+04 8.029203 6.474024 0.264291 2.077756 0.999790 27.431524 77.196968 0.646763 0.418073 -1.064041 0.025285 -0.014597 0.000001 0.029196 -0.004180 0.008884 0.015386 0.004828 -0.012649 -0.021250 0.006935 0.014314 8.780505 9.715920 -0.078503 -1.740125 9.625302 -3.013992 7.000295 0.000095 121 C 4.615983 11.620897 11.733750 -0.043323 28.169358 0.37594888E+03 0.85160241E+04 8.029116 6.473965 0.264293 2.077758 0.999790 27.431583 77.196493 0.646777 0.418064 -1.064049 -0.025285 -0.014596 -0.000002 0.029196 0.004180 0.008883 -0.015386 0.004828 -0.012645 -0.021250 0.006935 0.014315 8.780400 9.715820 0.078557 -1.740069 9.625190 3.013925 7.000191 0.000096 122 C 7.756000 9.808007 11.733750 -0.043317 28.169017 0.37594400E+03 0.85158846E+04 8.029055 6.473927 0.264290 2.077761 0.999790 27.431360 77.195700 0.646779 0.418065 -1.064049 0.000001 -0.029194 0.000000 0.029194 -0.000001 0.017768 -0.000001 -0.009651 -0.012641 -0.021249 0.006932 0.014317 8.780322 9.579692 0.000017 -3.480098 9.761167 -0.000009 7.000106 0.000096 123 C 12.371983 1.812889 11.733750 -0.043327 28.169310 0.37594751E+03 0.85160046E+04 8.029198 6.474019 0.264291 2.077757 0.999790 27.431511 77.196917 0.646763 0.418073 -1.064041 -0.025285 0.014597 0.000001 0.029196 -0.004181 -0.008884 -0.015385 0.004828 -0.012649 -0.021250 0.006936 0.014314 8.780500 9.715916 -0.078506 1.740123 9.625294 3.013989 7.000289 0.000095 124 C 3.140017 1.812889 11.733750 -0.043322 28.169334 0.37594844E+03 0.85160115E+04 8.029111 6.473961 0.264293 2.077759 0.999790 27.431570 77.196447 0.646778 0.418064 -1.064049 0.025285 0.014596 -0.000002 0.029196 0.004180 -0.008883 0.015386 0.004829 -0.012646 -0.021250 0.006935 0.014315 8.780395 9.715816 0.078560 1.740067 9.625183 -3.013921 7.000185 0.000096 125 C 7.756000 9.808007 3.911250 -0.043318 28.169045 0.37594453E+03 0.85158995E+04 8.029061 6.473933 0.264290 2.077761 0.999790 27.431376 77.195760 0.646778 0.418065 -1.064049 0.000001 -0.029194 -0.000001 0.029194 -0.000001 -0.017768 0.000001 -0.009650 -0.012640 -0.021249 0.006932 0.014318 8.780328 9.579702 0.000017 3.480102 9.761170 0.000009 7.000113 0.000096 126 C 12.371983 1.812889 3.911250 -0.043328 28.169337 0.37594802E+03 0.85160192E+04 8.029204 6.474025 0.264291 2.077756 0.999790 27.431526 77.196977 0.646763 0.418073 -1.064041 -0.025285 0.014597 -0.000001 0.029196 -0.004180 0.008884 0.015386 0.004828 -0.012649 -0.021250 0.006935 0.014314 8.780507 9.715921 -0.078503 -1.740125 9.625303 -3.013993 7.000296 0.000095 127 C 3.140017 1.812889 3.911250 -0.043323 28.169361 0.37594894E+03 0.85160256E+04 8.029117 6.473966 0.264292 2.077758 0.999790 27.431585 77.196505 0.646777 0.418064 -1.064049 0.025285 0.014596 0.000002 0.029196 0.004180 0.008883 -0.015386 0.004828 -0.012645 -0.021250 0.006935 0.014315 8.780401 9.715821 0.078557 -1.740069 9.625192 3.013925 7.000192 0.000096 128 C 0.000000 3.625779 3.911250 -0.043317 28.169021 0.37594406E+03 0.85158862E+04 8.029055 6.473928 0.264290 2.077761 0.999790 27.431362 77.195705 0.646779 0.418065 -1.064049 -0.000001 0.029194 -0.000000 0.029194 -0.000001 0.017768 -0.000001 -0.009651 -0.012641 -0.021249 0.006932 0.014317 8.780322 9.579692 0.000017 -3.480098 9.761167 -0.000009 7.000107 0.000096 129 C -4.615983 11.620897 3.911250 -0.043327 28.169312 0.37594755E+03 0.85160057E+04 8.029199 6.474020 0.264291 2.077757 0.999790 27.431512 77.196922 0.646763 0.418073 -1.064041 0.025285 -0.014597 -0.000001 0.029196 -0.004181 -0.008884 -0.015385 0.004828 -0.012649 -0.021250 0.006936 0.014314 8.780500 9.715916 -0.078506 1.740123 9.625295 3.013989 7.000290 0.000095 130 C 4.615983 11.620897 3.911250 -0.043322 28.169337 0.37594849E+03 0.85160130E+04 8.029112 6.473961 0.264293 2.077758 0.999790 27.431572 77.196453 0.646778 0.418064 -1.064049 -0.025285 -0.014596 0.000002 0.029196 0.004180 -0.008883 0.015386 0.004829 -0.012646 -0.021250 0.006935 0.014315 8.780395 9.715817 0.078560 1.740067 9.625183 -3.013921 7.000185 0.000096 131 N 0.000000 6.372988 11.733750 -0.332299 43.468133 0.61423462E+03 0.15504888E+05 10.340284 8.095792 -0.111743 1.954931 0.998877 30.215052 85.622066 0.606396 0.400143 -1.091424 -0.000002 -0.183099 0.000002 0.183099 -0.000001 -0.028297 0.000000 0.190207 0.209657 -0.130046 0.036311 0.093735 11.890521 13.094473 0.000017 6.823088 10.432021 0.000006 12.145069 0.001122 132 N -2.236830 10.247292 11.733750 -0.332279 43.466001 0.61420072E+03 0.15503760E+05 10.339847 8.095501 -0.111594 1.954991 0.998876 30.214035 85.617374 0.606416 0.400137 -1.091433 -0.158574 0.091557 0.000002 0.183108 0.082372 0.014148 0.024506 -0.095116 0.209665 -0.130060 0.036319 0.093740 11.889974 11.096950 1.152880 -3.411367 12.428387 -5.908720 12.144584 0.001121 133 N 2.236830 10.247292 11.733750 -0.332277 43.466429 0.61420639E+03 0.15503961E+05 10.339964 8.095569 -0.111600 1.954989 0.998876 30.214219 85.618459 0.606410 0.400140 -1.091429 0.158573 0.091558 -0.000003 0.183107 -0.082373 0.014148 -0.024505 -0.095115 0.209654 -0.130058 0.036320 0.093738 11.890144 11.097035 -1.152948 -3.411437 12.428594 5.908865 12.144801 0.001123 134 N 7.756000 7.060798 11.733750 -0.332299 43.468131 0.61423458E+03 0.15504887E+05 10.340283 8.095792 -0.111743 1.954931 0.998877 30.215051 85.622063 0.606396 0.400143 -1.091424 0.000002 0.183099 0.000002 0.183099 -0.000001 0.028297 -0.000000 0.190207 0.209657 -0.130046 0.036311 0.093735 11.890521 13.094473 0.000017 -6.823088 10.432021 -0.000006 12.145069 0.001122 135 N 9.992830 3.186494 11.733750 -0.332279 43.466002 0.61420071E+03 0.15503759E+05 10.339847 8.095501 -0.111594 1.954991 0.998876 30.214035 85.617373 0.606416 0.400137 -1.091433 0.158574 -0.091557 0.000002 0.183108 0.082372 -0.014148 -0.024506 -0.095116 0.209665 -0.130060 0.036319 0.093740 11.889974 11.096950 1.152880 3.411367 12.428387 5.908720 12.144584 0.001121 136 N 5.519170 3.186494 11.733750 -0.332277 43.466430 0.61420639E+03 0.15503961E+05 10.339964 8.095569 -0.111600 1.954989 0.998876 30.214219 85.618460 0.606410 0.400140 -1.091429 -0.158573 -0.091558 -0.000003 0.183107 -0.082373 -0.014148 0.024505 -0.095115 0.209654 -0.130058 0.036320 0.093738 11.890144 11.097036 -1.152948 3.411437 12.428595 -5.908865 12.144801 0.001123 137 N 7.756000 7.060798 3.911250 -0.332299 43.468135 0.61423466E+03 0.15504889E+05 10.340284 8.095792 -0.111743 1.954931 0.998877 30.215053 85.622070 0.606396 0.400143 -1.091424 0.000002 0.183099 -0.000002 0.183099 -0.000001 -0.028297 0.000000 0.190207 0.209657 -0.130046 0.036311 0.093735 11.890522 13.094474 0.000017 6.823089 10.432021 0.000005 12.145070 0.001122 138 N 9.992830 3.186494 3.911250 -0.332279 43.466008 0.61420083E+03 0.15503763E+05 10.339848 8.095502 -0.111594 1.954991 0.998876 30.214038 85.617383 0.606416 0.400137 -1.091433 0.158574 -0.091557 -0.000002 0.183108 0.082372 0.014148 0.024506 -0.095116 0.209665 -0.130060 0.036319 0.093740 11.889975 11.096951 1.152880 -3.411369 12.428388 -5.908720 12.144585 0.001121 139 N 5.519170 3.186494 3.911250 -0.332277 43.466434 0.61420647E+03 0.15503963E+05 10.339965 8.095569 -0.111600 1.954989 0.998876 30.214221 85.618466 0.606410 0.400140 -1.091429 -0.158573 -0.091558 0.000003 0.183108 -0.082373 0.014148 -0.024505 -0.095115 0.209654 -0.130058 0.036320 0.093738 11.890144 11.097036 -1.152948 -3.411436 12.428595 5.908866 12.144802 0.001123 140 N 0.000000 6.372988 3.911250 -0.332299 43.468138 0.61423470E+03 0.15504890E+05 10.340285 8.095793 -0.111743 1.954931 0.998877 30.215054 85.622076 0.606396 0.400143 -1.091424 -0.000002 -0.183099 -0.000002 0.183099 -0.000001 0.028297 -0.000000 0.190207 0.209657 -0.130046 0.036311 0.093735 11.890523 13.094475 0.000017 -6.823089 10.432022 -0.000005 12.145070 0.001122 141 N -2.236830 10.247292 3.911250 -0.332279 43.466011 0.61420087E+03 0.15503764E+05 10.339848 8.095502 -0.111594 1.954991 0.998876 30.214039 85.617387 0.606416 0.400137 -1.091433 -0.158574 0.091557 -0.000002 0.183108 0.082372 -0.014148 -0.024506 -0.095116 0.209665 -0.130060 0.036319 0.093740 11.889976 11.096952 1.152881 3.411369 12.428389 5.908720 12.144586 0.001121 142 N 2.236830 10.247292 3.911250 -0.332277 43.466436 0.61420651E+03 0.15503965E+05 10.339965 8.095570 -0.111600 1.954989 0.998876 30.214222 85.618471 0.606410 0.400140 -1.091429 0.158573 0.091558 0.000003 0.183108 -0.082373 -0.014148 0.024505 -0.095115 0.209654 -0.130058 0.036320 0.093738 11.890145 11.097037 -1.152948 3.411436 12.428596 -5.908866 12.144803 0.001123 143 O 2.499759 5.965944 14.157161 -0.564662 35.392667 0.48429945E+03 0.11312647E+05 8.458699 6.705620 0.615045 2.250707 0.998716 27.027188 69.435991 0.753114 0.348173 -1.150741 -0.033664 0.019543 -0.029891 0.049078 -0.027481 -0.025157 -0.033807 0.088753 0.082968 -0.080616 0.026177 0.054439 9.886115 11.866134 -1.581129 5.915134 6.180490 -1.156976 11.611722 0.033503 144 O 1.451148 7.801000 13.412458 -0.623199 37.388199 0.61309631E+03 0.15224222E+05 8.815601 7.689762 0.337945 2.130327 0.998339 29.041089 77.479343 0.681980 0.361683 -1.137344 0.007982 -0.024004 0.040686 0.047909 -0.042798 -0.090299 -0.028662 -0.056435 -0.080165 -0.126338 0.050209 0.076129 9.286115 7.227158 -1.636208 1.210908 13.654030 -1.197127 6.977158 0.006430 145 O -3.839220 8.285959 14.157161 -0.564667 35.392654 0.48430076E+03 0.11312683E+05 8.458685 6.705630 0.615051 2.250708 0.998716 27.027212 69.436023 0.753113 0.348173 -1.150742 0.033757 0.019386 -0.029892 0.049080 0.052176 -0.016697 0.038691 0.003215 0.082970 -0.080620 0.026175 0.054444 9.886068 8.971182 3.252467 -3.959495 9.075370 -4.544119 11.611653 0.033501 146 O -1.725710 8.276556 13.412458 -0.623212 37.388022 0.61308712E+03 0.15223921E+05 8.815543 7.689678 0.337939 2.130326 0.998338 29.041006 77.478683 0.681987 0.361681 -1.137347 -0.024781 0.005090 0.040684 0.047908 -0.003051 0.020324 0.092549 0.102356 -0.080169 -0.126358 0.050231 0.076127 9.286082 13.464401 -1.964913 -1.642222 7.416766 -0.450029 6.977078 0.006429 147 O 1.339461 12.615668 14.157161 -0.564669 35.392349 0.48429583E+03 0.11312536E+05 8.458624 6.705580 0.615030 2.250699 0.998716 27.027212 69.435869 0.753119 0.348171 -1.150743 -0.000092 -0.038925 -0.029893 0.049080 -0.024694 0.041857 -0.004882 -0.091974 0.082974 -0.080619 0.026178 0.054441 9.886007 6.232572 -1.671384 -1.955587 11.813880 5.701045 11.611568 0.033501 148 O 0.274562 10.790017 13.412458 -0.623180 37.386356 0.61305605E+03 0.15222946E+05 8.815268 7.689472 0.337937 2.130335 0.998338 29.040392 77.476353 0.681999 0.361680 -1.137349 0.016794 0.018909 0.040660 0.047884 0.045852 0.069975 -0.063851 -0.045916 -0.080167 -0.126338 0.050222 0.076116 9.285759 10.630022 3.600942 0.431252 10.250483 1.647026 6.976772 0.006429 149 O 5.256241 7.467842 14.157161 -0.564662 35.392667 0.48429945E+03 0.11312647E+05 8.458699 6.705620 0.615045 2.250707 0.998716 27.027188 69.435991 0.753114 0.348173 -1.150741 0.033664 -0.019543 -0.029891 0.049078 -0.027481 0.025157 0.033807 0.088753 0.082968 -0.080616 0.026177 0.054439 9.886115 11.866134 -1.581128 -5.915134 6.180490 1.156976 11.611722 0.033503 150 O 6.304852 5.632786 13.412458 -0.623199 37.388198 0.61309628E+03 0.15224221E+05 8.815600 7.689761 0.337945 2.130327 0.998339 29.041089 77.479340 0.681980 0.361683 -1.137344 -0.007982 0.024004 0.040685 0.047908 -0.042798 0.090299 0.028662 -0.056435 -0.080165 -0.126338 0.050209 0.076129 9.286115 7.227157 -1.636208 -1.210908 13.654029 1.197126 6.977158 0.006431 151 O 11.595220 5.147827 14.157161 -0.564668 35.392658 0.48430083E+03 0.11312685E+05 8.458686 6.705630 0.615051 2.250708 0.998716 27.027213 69.436028 0.753113 0.348173 -1.150742 -0.033757 -0.019386 -0.029892 0.049080 0.052176 0.016697 -0.038691 0.003215 0.082970 -0.080620 0.026176 0.054444 9.886070 8.971183 3.252467 3.959496 9.075371 4.544119 11.611654 0.033501 152 O 9.481710 5.157230 13.412458 -0.623212 37.388023 0.61308714E+03 0.15223922E+05 8.815543 7.689678 0.337939 2.130326 0.998338 29.041007 77.478685 0.681987 0.361681 -1.137347 0.024781 -0.005091 0.040684 0.047908 -0.003051 -0.020324 -0.092549 0.102356 -0.080169 -0.126358 0.050231 0.076127 9.286082 13.464402 -1.964913 1.642222 7.416766 0.450029 6.977078 0.006429 153 O 6.416539 0.818118 14.157161 -0.564669 35.392350 0.48429584E+03 0.11312536E+05 8.458624 6.705580 0.615030 2.250699 0.998716 27.027212 69.435870 0.753119 0.348171 -1.150743 0.000092 0.038925 -0.029893 0.049080 -0.024694 -0.041857 0.004882 -0.091974 0.082974 -0.080619 0.026178 0.054441 9.886007 6.232572 -1.671384 1.955587 11.813881 -5.701045 11.611569 0.033501 154 O 7.481438 2.643769 13.412458 -0.623180 37.386357 0.61305607E+03 0.15222947E+05 8.815268 7.689472 0.337937 2.130335 0.998338 29.040392 77.476354 0.681998 0.361680 -1.137349 -0.016794 -0.018909 0.040660 0.047884 0.045852 -0.069975 0.063851 -0.045916 -0.080167 -0.126338 0.050222 0.076116 9.285760 10.630023 3.600942 -0.431252 10.250483 -1.647026 6.976772 0.006429 155 O 10.255759 7.467842 9.310339 -0.564667 35.391719 0.48428541E+03 0.11312225E+05 8.458512 6.705495 0.615063 2.250713 0.998716 27.027004 69.434998 0.753126 0.348170 -1.150745 -0.033667 -0.019539 0.029895 0.049081 0.027481 0.025158 -0.033808 0.088751 0.082965 -0.080616 0.026177 0.054440 9.885871 11.865849 1.581093 -5.914946 6.180367 -1.156946 11.611396 0.033505 156 O 9.207148 5.632786 10.055041 -0.623204 37.387156 0.61307520E+03 0.15223550E+05 8.815388 7.689588 0.337951 2.130329 0.998339 29.040857 77.478080 0.681993 0.361679 -1.137349 0.007986 0.024000 -0.040684 0.047906 0.042794 0.090296 -0.028655 -0.056439 -0.080165 -0.126331 0.050205 0.076126 9.285881 7.226983 1.636150 -1.210845 13.653692 -1.197051 6.976967 0.006431 157 O 3.916780 5.147827 9.310339 -0.564663 35.393846 0.48431786E+03 0.11313194E+05 8.458906 6.705764 0.614996 2.250685 0.998716 27.027563 69.437508 0.753102 0.348175 -1.150739 0.033761 -0.019377 0.029885 0.049076 -0.052174 0.016698 0.038690 0.003211 0.082978 -0.080618 0.026175 0.054443 9.886378 8.971417 -3.252604 3.959655 9.075660 -4.544323 11.612057 0.033503 158 O 6.030290 5.157230 10.055041 -0.623199 37.388954 0.61310615E+03 0.15224527E+05 8.815718 7.689820 0.337934 2.130322 0.998338 29.041280 77.480006 0.681977 0.361683 -1.137345 -0.024784 -0.005092 -0.040684 0.047910 0.003049 -0.020323 0.092542 0.102364 -0.080170 -0.126353 0.050226 0.076126 9.286270 13.464673 1.964944 1.642271 7.416913 -0.450049 6.977224 0.006433 159 O 9.095461 0.818118 9.310339 -0.564673 35.392950 0.48430593E+03 0.11312838E+05 8.458743 6.705676 0.615037 2.250702 0.998716 27.027313 69.436464 0.753109 0.348174 -1.150740 -0.000090 0.038927 0.029895 0.049081 0.024697 -0.041856 -0.004884 -0.091980 0.082976 -0.080621 0.026177 0.054444 9.886138 6.232659 1.671392 1.955615 11.814032 5.701121 11.611723 0.033505 160 O 8.030562 2.643769 10.055041 -0.623188 37.387129 0.61307156E+03 0.15223434E+05 8.815420 7.689596 0.337918 2.130327 0.998338 29.040588 77.477247 0.681989 0.361682 -1.137347 0.016800 -0.018908 -0.040659 0.047884 -0.045850 -0.069989 -0.063854 -0.045920 -0.080169 -0.126350 0.050231 0.076119 9.285932 10.630198 -3.601033 -0.431278 10.250698 1.647096 6.976900 0.006431 161 O -2.499759 5.965944 9.310339 -0.564667 35.391716 0.48428536E+03 0.11312224E+05 8.458512 6.705494 0.615063 2.250713 0.998716 27.027003 69.434994 0.753126 0.348170 -1.150745 0.033667 0.019539 0.029895 0.049081 0.027481 -0.025158 0.033808 0.088751 0.082965 -0.080616 0.026177 0.054440 9.885870 11.865848 1.581093 5.914946 6.180367 1.156946 11.611395 0.033505 162 O -1.451148 7.801000 10.055041 -0.623204 37.387154 0.61307517E+03 0.15223549E+05 8.815388 7.689588 0.337951 2.130329 0.998339 29.040857 77.478078 0.681993 0.361679 -1.137349 -0.007986 -0.024000 -0.040684 0.047906 0.042794 -0.090296 0.028655 -0.056439 -0.080165 -0.126331 0.050205 0.076126 9.285880 7.226983 1.636150 1.210844 13.653691 1.197051 6.976966 0.006431 163 O 3.839220 8.285959 9.310339 -0.564662 35.393843 0.48431781E+03 0.11313192E+05 8.458905 6.705763 0.614996 2.250685 0.998716 27.027563 69.437505 0.753102 0.348175 -1.150739 -0.033761 0.019377 0.029885 0.049076 -0.052174 -0.016698 -0.038690 0.003211 0.082978 -0.080618 0.026175 0.054443 9.886377 8.971416 -3.252604 -3.959654 9.075659 4.544322 11.612056 0.033503 164 O 1.725710 8.276556 10.055041 -0.623199 37.388953 0.61310613E+03 0.15224526E+05 8.815717 7.689820 0.337934 2.130322 0.998338 29.041280 77.480005 0.681978 0.361683 -1.137345 0.024784 0.005092 -0.040684 0.047910 0.003049 0.020323 -0.092542 0.102364 -0.080170 -0.126353 0.050226 0.076126 9.286269 13.464672 1.964943 -1.642271 7.416912 0.450049 6.977224 0.006433 165 O -1.339461 12.615668 9.310339 -0.564673 35.392947 0.48430589E+03 0.11312836E+05 8.458742 6.705675 0.615037 2.250702 0.998716 27.027312 69.436460 0.753109 0.348174 -1.150740 0.000090 -0.038927 0.029895 0.049081 0.024697 0.041856 0.004884 -0.091980 0.082976 -0.080621 0.026177 0.054444 9.886137 6.232658 1.671392 -1.955615 11.814031 -5.701121 11.611722 0.033505 166 O -0.274562 10.790017 10.055041 -0.623189 37.387130 0.61307158E+03 0.15223435E+05 8.815420 7.689596 0.337918 2.130327 0.998338 29.040589 77.477249 0.681989 0.361682 -1.137347 -0.016800 0.018908 -0.040659 0.047884 -0.045850 0.069989 0.063854 -0.045921 -0.080169 -0.126350 0.050231 0.076119 9.285932 10.630198 -3.601033 0.431278 10.250698 -1.647096 6.976900 0.006431 167 O 5.256241 7.467842 1.487839 -0.564662 35.392665 0.48429947E+03 0.11312647E+05 8.458699 6.705620 0.615045 2.250707 0.998716 27.027189 69.435993 0.753114 0.348173 -1.150741 0.033664 -0.019543 0.029891 0.049078 -0.027481 -0.025157 -0.033807 0.088753 0.082968 -0.080616 0.026177 0.054439 9.886114 11.866133 -1.581129 5.915133 6.180490 -1.156975 11.611720 0.033503 168 O 6.304852 5.632786 2.232541 -0.623199 37.388202 0.61309647E+03 0.15224226E+05 8.815601 7.689763 0.337945 2.130327 0.998339 29.041093 77.479354 0.681980 0.361683 -1.137344 -0.007982 0.024004 -0.040686 0.047908 -0.042798 -0.090299 -0.028662 -0.056435 -0.080165 -0.126338 0.050209 0.076129 9.286115 7.227157 -1.636208 1.210907 13.654028 -1.197122 6.977159 0.006431 169 O 11.595220 5.147827 1.487839 -0.564668 35.392655 0.48430083E+03 0.11312685E+05 8.458685 6.705630 0.615051 2.250708 0.998716 27.027213 69.436028 0.753113 0.348173 -1.150742 -0.033757 -0.019386 0.029892 0.049080 0.052176 -0.016697 0.038691 0.003215 0.082969 -0.080620 0.026176 0.054444 9.886069 8.971183 3.252467 -3.959495 9.075370 -4.544119 11.611652 0.033501 170 O 9.481710 5.157230 2.232541 -0.623212 37.388026 0.61308731E+03 0.15223927E+05 8.815544 7.689680 0.337939 2.130326 0.998338 29.041010 77.478697 0.681987 0.361681 -1.137347 0.024781 -0.005090 -0.040684 0.047908 -0.003051 0.020324 0.092549 0.102356 -0.080169 -0.126358 0.050231 0.076127 9.286082 13.464401 -1.964912 -1.642218 7.416766 -0.450031 6.977078 0.006429 171 O 6.416539 0.818118 1.487839 -0.564669 35.392348 0.48429587E+03 0.11312537E+05 8.458624 6.705580 0.615030 2.250699 0.998716 27.027213 69.435872 0.753119 0.348171 -1.150743 0.000092 0.038925 0.029893 0.049080 -0.024694 0.041857 -0.004882 -0.091974 0.082974 -0.080619 0.026178 0.054441 9.886006 6.232572 -1.671383 -1.955587 11.813880 5.701044 11.611567 0.033501 172 O 7.481438 2.643769 2.232541 -0.623180 37.386359 0.61305624E+03 0.15222952E+05 8.815269 7.689474 0.337937 2.130335 0.998338 29.040395 77.476366 0.681998 0.361680 -1.137349 -0.016794 -0.018909 -0.040660 0.047884 0.045852 0.069975 -0.063851 -0.045916 -0.080167 -0.126338 0.050222 0.076116 9.285760 10.630022 3.600942 0.431249 10.250484 1.647023 6.976773 0.006429 173 O 2.499759 5.965944 1.487839 -0.564662 35.392662 0.48429942E+03 0.11312646E+05 8.458698 6.705620 0.615045 2.250707 0.998716 27.027188 69.435989 0.753114 0.348173 -1.150741 -0.033664 0.019543 0.029891 0.049078 -0.027481 0.025157 0.033807 0.088753 0.082968 -0.080616 0.026177 0.054439 9.886114 11.866132 -1.581128 -5.915133 6.180489 1.156975 11.611719 0.033503 174 O 1.451148 7.801000 2.232541 -0.623199 37.388198 0.61309640E+03 0.15224224E+05 8.815600 7.689763 0.337945 2.130327 0.998339 29.041091 77.479349 0.681980 0.361683 -1.137344 0.007982 -0.024004 -0.040686 0.047909 -0.042798 0.090299 0.028662 -0.056435 -0.080165 -0.126338 0.050209 0.076129 9.286115 7.227157 -1.636208 -1.210907 13.654028 1.197122 6.977158 0.006431 175 O -3.839220 8.285959 1.487839 -0.564667 35.392652 0.48430078E+03 0.11312683E+05 8.458684 6.705630 0.615052 2.250708 0.998716 27.027213 69.436025 0.753113 0.348173 -1.150742 0.033757 0.019386 0.029892 0.049080 0.052176 0.016697 -0.038691 0.003215 0.082970 -0.080620 0.026176 0.054444 9.886067 8.971182 3.252467 3.959494 9.075369 4.544118 11.611651 0.033501 176 O -1.725710 8.276556 2.232541 -0.623212 37.388024 0.61308727E+03 0.15223926E+05 8.815544 7.689679 0.337939 2.130326 0.998338 29.041009 77.478694 0.681987 0.361681 -1.137347 -0.024781 0.005090 -0.040684 0.047908 -0.003051 -0.020324 -0.092549 0.102356 -0.080169 -0.126358 0.050231 0.076127 9.286082 13.464401 -1.964912 1.642218 7.416766 0.450031 6.977078 0.006429 177 O 1.339461 12.615668 1.487839 -0.564669 35.392347 0.48429585E+03 0.11312536E+05 8.458624 6.705580 0.615030 2.250699 0.998716 27.027213 69.435871 0.753119 0.348171 -1.150743 -0.000092 -0.038925 0.029893 0.049080 -0.024694 -0.041857 0.004882 -0.091974 0.082974 -0.080619 0.026178 0.054441 9.886006 6.232572 -1.671383 1.955587 11.813880 -5.701044 11.611566 0.033501 178 O 0.274562 10.790017 2.232541 -0.623180 37.386357 0.61305618E+03 0.15222950E+05 8.815268 7.689473 0.337937 2.130335 0.998338 29.040394 77.476362 0.681998 0.361680 -1.137349 0.016794 0.018909 -0.040660 0.047884 0.045852 -0.069975 0.063851 -0.045916 -0.080167 -0.126338 0.050222 0.076116 9.285759 10.630022 3.600942 -0.431249 10.250483 -1.647023 6.976773 0.006429 179 O -2.499759 5.965944 6.334661 -0.564667 35.391720 0.48428537E+03 0.11312224E+05 8.458512 6.705495 0.615063 2.250713 0.998716 27.027003 69.434995 0.753126 0.348170 -1.150745 0.033667 0.019539 -0.029895 0.049081 0.027481 0.025158 -0.033808 0.088751 0.082965 -0.080616 0.026177 0.054440 9.885871 11.865849 1.581093 -5.914947 6.180367 -1.156946 11.611398 0.033505 180 O -1.451148 7.801000 5.589958 -0.623204 37.387169 0.61307536E+03 0.15223555E+05 8.815390 7.689589 0.337951 2.130329 0.998339 29.040861 77.478092 0.681993 0.361679 -1.137349 -0.007986 -0.024000 0.040684 0.047906 0.042794 0.090296 -0.028655 -0.056439 -0.080165 -0.126331 0.050205 0.076126 9.285883 7.226985 1.636150 -1.210846 13.653696 -1.197056 6.976968 0.006431 181 O 3.839220 8.285959 6.334661 -0.564663 35.393852 0.48431790E+03 0.11313195E+05 8.458908 6.705764 0.614996 2.250685 0.998716 27.027564 69.437512 0.753102 0.348175 -1.150739 -0.033761 0.019377 -0.029885 0.049076 -0.052174 0.016698 0.038690 0.003211 0.082978 -0.080618 0.026175 0.054443 9.886380 8.971418 -3.252605 3.959656 9.075661 -4.544324 11.612060 0.033503 182 O 1.725710 8.276556 5.589958 -0.623199 37.388965 0.61310626E+03 0.15224530E+05 8.815719 7.689820 0.337935 2.130322 0.998338 29.041283 77.480015 0.681977 0.361683 -1.137345 0.024784 0.005092 0.040684 0.047910 0.003049 -0.020323 0.092542 0.102364 -0.080170 -0.126353 0.050226 0.076126 9.286272 13.464676 1.964944 1.642276 7.416915 -0.450048 6.977225 0.006433 183 O -1.339461 12.615668 6.334661 -0.564673 35.392953 0.48430594E+03 0.11312838E+05 8.458744 6.705676 0.615037 2.250702 0.998716 27.027313 69.436464 0.753109 0.348174 -1.150740 0.000090 -0.038927 -0.029895 0.049081 0.024697 -0.041856 -0.004884 -0.091980 0.082976 -0.080621 0.026177 0.054444 9.886139 6.232659 1.671393 1.955615 11.814032 5.701123 11.611726 0.033505 184 O -0.274562 10.790017 5.589958 -0.623189 37.387144 0.61307175E+03 0.15223440E+05 8.815422 7.689598 0.337919 2.130327 0.998338 29.040592 77.477261 0.681989 0.361682 -1.137347 -0.016800 0.018908 0.040659 0.047884 -0.045850 -0.069989 -0.063854 -0.045920 -0.080169 -0.126350 0.050231 0.076119 9.285935 10.630202 -3.601034 -0.431281 10.250701 1.647100 6.976902 0.006431 185 O 10.255759 7.467842 6.334661 -0.564667 35.391723 0.48428541E+03 0.11312225E+05 8.458513 6.705495 0.615063 2.250713 0.998716 27.027004 69.434998 0.753126 0.348170 -1.150745 -0.033667 -0.019539 -0.029895 0.049081 0.027481 -0.025158 0.033808 0.088751 0.082965 -0.080616 0.026177 0.054440 9.885872 11.865850 1.581093 5.914947 6.180368 1.156946 11.611398 0.033505 186 O 9.207148 5.632786 5.589958 -0.623204 37.387172 0.61307543E+03 0.15223557E+05 8.815391 7.689590 0.337951 2.130329 0.998339 29.040862 77.478097 0.681993 0.361679 -1.137349 0.007986 0.024000 0.040684 0.047906 0.042794 -0.090296 0.028655 -0.056439 -0.080165 -0.126331 0.050205 0.076126 9.285884 7.226986 1.636150 1.210846 13.653697 1.197056 6.976969 0.006431 187 O 3.916780 5.147827 6.334661 -0.564663 35.393852 0.48431790E+03 0.11313195E+05 8.458907 6.705764 0.614996 2.250685 0.998716 27.027565 69.437512 0.753102 0.348175 -1.150739 0.033761 -0.019377 -0.029885 0.049076 -0.052174 -0.016698 -0.038690 0.003211 0.082978 -0.080618 0.026175 0.054443 9.886379 8.971417 -3.252605 -3.959656 9.075660 4.544324 11.612059 0.033503 188 O 6.030290 5.157230 5.589958 -0.623199 37.388966 0.61310630E+03 0.15224532E+05 8.815720 7.689821 0.337935 2.130322 0.998338 29.041283 77.480017 0.681977 0.361683 -1.137345 -0.024784 -0.005092 0.040684 0.047910 0.003049 0.020323 -0.092542 0.102364 -0.080170 -0.126353 0.050226 0.076126 9.286273 13.464677 1.964944 -1.642276 7.416915 0.450048 6.977225 0.006433 189 O 9.095461 0.818118 6.334661 -0.564673 35.392953 0.48430594E+03 0.11312838E+05 8.458744 6.705676 0.615037 2.250702 0.998716 27.027313 69.436464 0.753109 0.348174 -1.150740 -0.000090 0.038927 -0.029895 0.049081 0.024697 0.041856 0.004884 -0.091980 0.082976 -0.080621 0.026177 0.054444 9.886139 6.232659 1.671393 -1.955615 11.814032 -5.701123 11.611725 0.033505 190 O 8.030562 2.643769 5.589958 -0.623189 37.387144 0.61307176E+03 0.15223440E+05 8.815422 7.689598 0.337918 2.130327 0.998338 29.040592 77.477261 0.681989 0.361682 -1.137347 0.016800 -0.018908 0.040659 0.047884 -0.045850 0.069989 0.063854 -0.045920 -0.080169 -0.126350 0.050231 0.076119 9.285935 10.630202 -3.601034 0.431281 10.250701 -1.647100 6.976902 0.006431 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.003097 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= 86244 The rms potential error without charges in kcal/mol is= 12.09630 The rms potential error with partial charges in kcal/mol is= 0.54712 The RRMSE value at monopole order= 0.04523 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52628 The RRMSE value at monopole order with cloud penetration is= 0.04351 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.64108 The RRMSE value at dipole order= 0.13567 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.59239 The RRMSE value at dipole order with cloud penetration= 0.13164 ****************************************************** 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.