156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.694000 0.000000 0.000000 }, { 0.000000 10.117000 0.000000 }, { -4.727774 0.000000 18.905827 }] Zn 3.748357 4.843311 4.208437 1.061224 Zn 7.242468 4.690241 3.732766 1.056659 Zn -1.003755 7.686593 4.344181 1.028585 Zn 6.659621 0.275081 5.001726 1.025781 Zn 1.217869 9.901811 14.697390 1.061224 Zn -2.276242 9.748741 15.173061 1.056659 Zn 5.969981 2.628093 14.561646 1.028585 Zn -1.693395 5.333581 13.904101 1.025781 P 0.669254 5.288156 3.355595 1.324142 P 5.663777 7.453194 3.975139 1.320422 P -0.544114 8.117881 12.944820 1.333428 P 4.296972 0.229656 15.550232 1.324142 P -0.697551 2.394694 14.930688 1.320422 P 5.510340 3.059381 5.961007 1.333428 H 2.290818 6.737922 1.480326 0.104340 H -2.079534 6.651928 18.111782 0.108360 H 4.827826 3.834343 17.788493 0.111060 H 9.257168 3.824226 1.134350 0.107870 H 6.932536 7.091005 1.363110 0.109805 H 1.706283 7.750634 18.160937 0.115821 H 3.097214 9.491769 0.535035 0.113575 H 3.673650 9.003118 2.707314 0.108904 H -1.731696 0.455265 9.014298 0.107666 H -1.483219 0.129498 11.292450 0.118959 H -0.364120 6.488032 10.589154 0.106161 H -0.613848 6.806718 8.343141 0.116893 H 2.675408 1.679422 17.425501 0.104340 H 7.045760 1.593428 0.794045 0.108360 H 0.138400 8.892843 1.117334 0.111061 H -4.290942 8.882726 17.771477 0.107870 H -1.966310 2.032505 17.542717 0.109805 H 3.259943 2.692134 0.744890 0.115821 H 1.869012 4.433269 18.370792 0.113576 H 1.292576 3.944618 16.198513 0.108904 H 6.697922 5.513765 9.891529 0.107667 H 6.449445 5.187998 7.613377 0.118959 H 5.330346 1.429532 8.316673 0.106161 H 5.580074 1.748218 10.562686 0.116893 H 2.455641 2.590964 5.942101 0.273078 H 0.566961 2.237880 4.512821 0.115044 H 0.539020 0.775974 5.078105 0.097892 H 1.513995 0.769904 3.195085 0.174772 H 2.489637 1.911101 3.646934 0.160992 H 2.583467 0.492698 4.306747 0.150192 H 1.368296 1.342526 7.991493 0.100544 H 2.907242 1.603545 7.764623 0.100827 H 2.777120 9.532237 7.575565 0.161902 H 1.402612 9.601033 6.823113 0.150755 H 2.724054 9.997619 6.078223 0.167243 H 0.217323 3.004749 5.562094 0.096583 H -0.062628 2.034529 6.747490 0.093735 H -0.392584 4.028589 7.535863 0.171728 H 0.993051 3.600640 8.131396 0.137312 H 0.934468 4.584013 6.911970 0.164135 H 2.510585 7.649464 12.963726 0.273078 H 4.399265 7.296380 14.393006 0.115044 H 4.427206 5.834474 13.827722 0.097892 H 3.452231 5.828404 15.710742 0.174772 H 2.476589 6.969601 15.258893 0.160992 H 2.382759 5.551198 14.599080 0.150192 H 3.597930 6.401026 10.914334 0.100543 H 2.058984 6.662045 11.141204 0.100826 H 2.189106 4.473737 11.330262 0.161900 H 3.563614 4.542533 12.082714 0.150754 H 2.242172 4.939119 12.827604 0.167243 H 4.748903 8.063249 13.343733 0.096583 H 5.028854 7.093029 12.158337 0.093735 H 5.358810 9.087089 11.369964 0.171728 H 3.973175 8.659140 10.774431 0.137311 H 4.031758 9.642513 11.993857 0.164135 C 0.910091 5.249711 1.586199 -0.177775 C 1.820797 6.122808 0.964197 -0.078445 C -2.702837 6.080317 18.499352 -0.089006 C -3.397513 5.216325 17.714760 -0.039495 C -4.348084 4.397860 18.317856 -0.106428 C 0.188979 4.401907 0.760014 -0.075405 C -3.143513 5.089863 16.257121 0.617701 C 5.327732 7.960056 2.291386 -0.190774 C 6.168144 7.596855 1.206192 -0.084680 C 1.134847 7.980290 18.856672 -0.091333 C -0.012252 8.709725 18.578756 -0.020898 C 3.890311 9.039540 0.708969 -0.099775 C 4.216004 8.710737 2.011580 -0.068460 C -0.355068 9.092148 17.174053 0.621141 C -1.357758 8.957592 6.976250 0.609120 C -1.210307 8.757275 8.452795 -0.033753 C -1.451002 9.742671 9.330026 -0.110246 C -1.289181 9.554495 10.702589 -0.080228 C -0.843113 8.340455 11.186578 -0.165743 C -0.625898 7.323696 10.275317 -0.094425 C -0.784620 7.503779 8.933003 -0.105861 C 4.056135 0.191211 17.319628 -0.177775 C 3.145429 1.064308 17.941630 -0.078446 C 7.669063 1.021817 0.406475 -0.089006 C 8.363739 0.157825 1.191067 -0.039495 C 9.314310 9.456360 0.587971 -0.106428 C 4.777247 9.460407 18.145813 -0.075405 C 8.109739 0.031363 2.648706 0.617701 C -0.361506 2.901556 16.614441 -0.190774 C -1.201918 2.538355 17.699635 -0.084680 C 3.831379 2.921790 0.049155 -0.091333 C 4.978478 3.651225 0.327071 -0.020898 C 1.075915 3.981040 18.196858 -0.099775 C 0.750222 3.652237 16.894247 -0.068460 C 5.321294 4.033648 1.731774 0.621140 C 6.323984 3.899092 11.929577 0.609120 C 6.176533 3.698775 10.453032 -0.033753 C 6.417228 4.684171 9.575801 -0.110246 C 6.255407 4.495995 8.203238 -0.080228 C 5.809339 3.281955 7.719249 -0.165743 C 5.592124 2.265196 8.630510 -0.094425 C 5.750846 2.445279 9.972824 -0.105861 C 1.119325 1.527667 4.866360 0.008320 C 1.990790 1.153338 3.939974 -0.480712 C 2.096660 1.264625 7.354367 0.005346 C 2.263563 10.015830 6.919533 -0.468102 C 0.567795 2.691122 6.412857 -0.043586 C 0.524102 3.824226 7.324117 -0.477606 C 3.846901 6.586167 14.039467 0.008320 C 2.975436 6.211838 14.965853 -0.480712 C 2.869566 6.323125 11.551460 0.005347 C 2.702663 4.957330 11.986294 -0.468102 C 4.398431 7.749622 12.492970 -0.043586 C 4.442124 8.882726 11.581710 -0.477605 O 1.860990 4.656855 4.032613 -0.759758 O -0.568772 4.476773 3.654496 -0.776255 O 0.536113 6.729828 3.771712 -0.769489 O -3.794725 4.268362 15.601088 -0.605264 O -2.284559 5.857743 15.729648 -0.557746 O 7.016255 6.689360 3.955099 -0.799412 O 5.771285 8.678363 4.836111 -0.767403 O 4.532204 6.560875 4.422073 -0.763271 O -1.531034 9.422974 16.930168 -0.556710 O 0.601307 9.075961 16.338416 -0.603812 O 7.860953 10.024935 6.547088 -0.574312 O -0.989213 7.974219 6.235142 -0.578936 O -0.530387 6.652939 13.200048 -0.761577 O 0.821148 8.724901 13.230298 -0.789190 O -1.648223 8.833153 13.642445 -0.792394 O 3.105236 9.715355 14.873214 -0.759758 O 5.534998 9.535273 15.251331 -0.776255 O 4.430113 1.671328 15.134115 -0.769489 O 8.760951 9.326862 3.304739 -0.605264 O 7.250785 0.799243 3.176179 -0.557746 O -2.050029 1.630860 14.950728 -0.799412 O -0.805059 3.619863 14.069716 -0.767403 O 0.434022 1.502375 14.483754 -0.763271 O 6.497260 4.364474 1.975659 -0.556710 O 4.364919 4.017461 2.567411 -0.603812 O -2.894727 4.966435 12.358739 -0.574312 O 5.955439 2.915719 12.670685 -0.578936 O 5.496613 1.594439 5.705779 -0.761577 O 4.145078 3.666401 5.675529 -0.789190 O 6.614449 3.774653 5.263382 -0.792394 N 1.793243 2.003166 6.125488 -0.019750 N 3.172983 7.061666 12.780339 -0.019750 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 3.748357 4.843311 4.208437 1.061224 81.201735 0.15322365E+04 0.46627654E+05 15.618774 13.080038 0.109307 1.924208 0.999609 43.297254 117.600038 0.480690 0.418720 -1.124944 -0.051635 0.004299 0.031003 0.060381 0.017812 0.001154 0.021933 -0.093699 0.075479 -0.062797 0.008779 0.054019 17.759111 22.301930 0.978569 1.353269 16.224193 -2.198745 14.751211 0.000006 2 Zn 7.242468 4.690241 3.732766 1.056659 81.300768 0.15664863E+04 0.47898756E+05 15.621039 13.206438 0.059696 1.914191 0.999104 43.156836 117.216907 0.479769 0.417519 -1.126583 0.052555 -0.011043 0.032694 0.062872 -0.026091 -0.003662 0.001785 -0.088186 0.090988 -0.066496 0.029352 0.037144 17.746788 20.795228 0.830243 0.092555 16.830839 -2.141531 15.614296 0.000004 3 Zn -1.003755 7.686593 4.344181 1.028585 82.336167 0.16427150E+04 0.50841113E+05 15.770393 13.541444 0.092995 1.913103 0.999505 44.035062 120.415236 0.472775 0.418600 -1.125606 0.042046 -0.024073 -0.007017 0.048955 0.060644 0.010577 -0.046642 0.063779 -0.007474 -0.090945 0.017482 0.073462 17.696899 17.021227 -2.232449 -0.623304 18.759538 2.035973 17.309933 0.000008 4 Zn 6.659621 0.275081 5.001726 1.025781 82.890813 0.16376810E+04 0.50580387E+05 15.869532 13.522657 0.118312 1.923658 0.999228 43.768545 119.053879 0.473617 0.418722 -1.126993 -0.072428 0.014693 0.042395 0.085200 0.047731 0.006817 -0.024928 0.017905 0.020144 -0.060319 0.011960 0.048359 17.926232 13.785788 -2.503679 -0.546630 21.970766 3.826651 18.022141 0.000004 5 Zn 1.217869 9.901811 14.697390 1.061224 81.201720 0.15322362E+04 0.46627642E+05 15.618772 13.080037 0.109307 1.924208 0.999609 43.297250 117.600020 0.480690 0.418720 -1.124944 0.051635 0.004299 -0.031003 0.060381 -0.017812 0.001154 -0.021933 -0.093699 0.075479 -0.062797 0.008779 0.054018 17.759108 22.301926 -0.978569 1.353268 16.224191 2.198745 14.751209 0.000006 6 Zn -2.276242 9.748741 15.173061 1.056659 81.300754 0.15664859E+04 0.47898742E+05 15.621038 13.206437 0.059696 1.914191 0.999104 43.156831 117.216890 0.479769 0.417519 -1.126583 -0.052555 -0.011043 -0.032694 0.062872 0.026091 -0.003662 -0.001785 -0.088187 0.090988 -0.066496 0.029352 0.037145 17.746786 20.795226 -0.830243 0.092555 16.830837 2.141531 15.614294 0.000004 7 Zn 5.969981 2.628093 14.561646 1.028585 82.336165 0.16427149E+04 0.50841111E+05 15.770393 13.541444 0.092995 1.913103 0.999505 44.035061 120.415234 0.472775 0.418600 -1.125606 -0.042046 -0.024073 0.007017 0.048956 -0.060644 0.010577 0.046642 0.063779 -0.007474 -0.090945 0.017482 0.073462 17.696899 17.021227 2.232449 -0.623304 18.759538 -2.035973 17.309934 0.000008 8 Zn -1.693395 5.333581 13.904101 1.025781 82.890816 0.16376811E+04 0.50580389E+05 15.869532 13.522657 0.118312 1.923658 0.999228 43.768546 119.053882 0.473617 0.418722 -1.126993 0.072428 0.014693 -0.042395 0.085200 -0.047731 0.006817 0.024928 0.017905 0.020144 -0.060319 0.011960 0.048359 17.926232 13.785788 2.503679 -0.546629 21.970767 -3.826651 18.022141 0.000004 9 P 0.669254 5.288156 3.355595 1.324142 73.520794 0.11821770E+04 0.35090737E+05 13.939955 10.776593 0.519451 1.949270 0.999654 47.933218 146.508533 0.560124 0.368393 -1.116043 0.008358 -0.013263 0.127307 0.128269 0.058632 0.009937 -0.014459 -0.071478 -0.175989 -0.067749 -0.030635 0.098384 16.222502 20.007692 -2.769106 -0.633995 14.393843 -0.438459 14.265970 0.000002 10 P 5.663777 7.453194 3.975139 1.320422 71.913564 0.12365994E+04 0.37296616E+05 13.944596 11.153605 0.194362 1.851458 0.999565 49.365328 154.450581 0.538311 0.377253 -1.104223 0.007454 -0.044279 0.147576 0.154256 -0.074624 -0.032594 0.017096 0.088962 -0.040131 -0.080212 -0.024783 0.104995 15.741007 14.913429 2.258982 1.926035 18.363837 0.346265 13.945755 0.000013 11 P -0.544114 8.117881 12.944820 1.333428 72.403991 0.11639862E+04 0.34536302E+05 14.003501 10.829704 0.365156 1.904681 0.999687 48.395376 149.569983 0.546338 0.377848 -1.105167 0.027602 -0.013686 0.103290 0.107786 -0.026439 -0.015673 -0.006687 0.008565 -0.221457 -0.076902 0.012777 0.064126 16.383561 15.016388 0.848595 0.596832 15.647793 0.871917 18.486502 0.000012 12 P 4.296972 0.229656 15.550232 1.324142 73.520795 0.11821770E+04 0.35090737E+05 13.939954 10.776593 0.519451 1.949270 0.999654 47.933218 146.508526 0.560124 0.368393 -1.116043 -0.008358 -0.013263 -0.127307 0.128269 -0.058632 0.009937 0.014459 -0.071478 -0.175989 -0.067749 -0.030635 0.098384 16.222501 20.007690 2.769106 -0.633995 14.393842 0.438459 14.265970 0.000002 13 P -0.697551 2.394694 14.930688 1.320422 71.913560 0.12365993E+04 0.37296613E+05 13.944596 11.153604 0.194362 1.851458 0.999565 49.365326 154.450573 0.538311 0.377253 -1.104223 -0.007454 -0.044279 -0.147576 0.154256 0.074624 -0.032594 -0.017096 0.088962 -0.040131 -0.080212 -0.024783 0.104995 15.741007 14.913428 -2.258982 1.926035 18.363836 -0.346265 13.945755 0.000013 14 P 5.510340 3.059381 5.961007 1.333428 72.403983 0.11639861E+04 0.34536296E+05 14.003501 10.829704 0.365155 1.904681 0.999687 48.395372 149.569975 0.546338 0.377848 -1.105167 -0.027601 -0.013686 -0.103290 0.107786 0.026439 -0.015672 0.006687 0.008566 -0.221457 -0.076902 0.012777 0.064126 16.383561 15.016388 -0.848595 0.596832 15.647792 -0.871917 18.486503 0.000012 15 H 2.290818 6.737922 1.480326 0.104340 0.950361 0.69035655E+01 0.66228396E+02 1.670283 1.592851 -1.161838 2.322018 0.995720 3.733635 10.808398 0.463262 1.378188 -0.686387 0.017017 0.023314 0.021996 0.036289 0.005809 0.000694 0.005272 -0.003193 0.023895 -0.010426 -0.000322 0.010747 1.697318 1.669188 0.357069 0.222613 1.793759 0.295530 1.629008 -0.000001 16 H -2.079534 6.651928 18.111782 0.108360 0.993058 0.73429983E+01 0.71559290E+02 1.719301 1.641869 -1.272243 2.269728 0.994444 3.808693 11.122803 0.456540 1.376686 -0.686381 0.024091 0.020802 -0.016774 0.035979 0.008521 -0.004753 -0.001857 0.000270 0.004539 -0.009685 -0.000637 0.010322 1.743591 1.820406 0.448271 -0.205561 1.837015 -0.169246 1.573351 -0.000004 17 H 4.827826 3.834343 17.788493 0.111060 0.953244 0.69421258E+01 0.66396935E+02 1.647863 1.577971 -1.037695 2.383400 0.997356 3.610698 10.287063 0.476117 1.345044 -0.693636 -0.022143 -0.024098 -0.019811 0.038256 0.011496 0.003597 0.003937 0.006392 0.004637 -0.012774 -0.000699 0.013473 1.663179 1.669440 0.325010 0.211752 1.665679 0.246644 1.654419 -0.000007 18 H 9.257168 3.824226 1.134350 0.107870 1.010530 0.72886986E+01 0.70574394E+02 1.712723 1.615401 -1.236564 2.291315 0.994790 3.685345 10.568658 0.471159 1.342585 -0.693870 -0.026235 -0.024577 0.014744 0.038854 0.012286 -0.001535 -0.003038 -0.000507 0.008121 -0.013708 0.001644 0.012064 1.754113 1.898631 0.429998 -0.279878 1.742216 -0.224844 1.621493 -0.000008 19 H 6.932536 7.091005 1.363110 0.109805 0.977014 0.72346667E+01 0.69990282E+02 1.687291 1.621348 -1.026051 2.393800 0.997053 3.622745 10.418250 0.464645 1.362590 -0.690625 0.034827 -0.023017 0.003078 0.041859 -0.014178 -0.002437 -0.000389 0.018012 0.004035 -0.017591 0.001213 0.016378 1.713927 1.951597 -0.375688 0.187141 1.710891 -0.142418 1.479293 -0.000003 20 H 1.706283 7.750634 18.160937 0.115821 0.937888 0.69181646E+01 0.65771601E+02 1.605316 1.557632 -0.856914 2.475549 0.999231 3.433072 9.589287 0.489878 1.315135 -0.701142 0.025571 -0.008744 -0.026276 0.037694 -0.011256 -0.005314 0.002442 0.013119 0.008975 -0.014541 0.000056 0.014485 1.603715 1.632058 -0.108385 -0.331253 1.382627 0.102576 1.796461 -0.000007 21 H 3.097214 9.491769 0.535035 0.113575 0.951335 0.68414201E+01 0.64887206E+02 1.622058 1.548645 -0.852455 2.474337 0.999241 3.456061 9.654812 0.491252 1.314585 -0.700930 -0.032637 0.015381 -0.006483 0.036657 -0.011355 -0.001679 -0.001060 0.011214 -0.001455 -0.012684 -0.000279 0.012963 1.648091 1.970937 -0.345301 0.131602 1.558122 -0.087424 1.415214 -0.000007 22 H 3.673650 9.003118 2.707314 0.108904 0.935133 0.66108377E+01 0.62089814E+02 1.596011 1.515803 -0.829547 2.483481 0.999306 3.424047 9.481080 0.500359 1.303348 -0.703288 -0.020176 0.011086 0.028575 0.036694 -0.007385 -0.003550 -0.001593 0.009820 0.023004 -0.013165 0.003771 0.009394 1.620716 1.625510 -0.220980 -0.351791 1.435384 0.251529 1.801254 -0.000001 23 H -1.731696 0.455265 9.014298 0.107666 1.061941 0.76845915E+01 0.74707793E+02 1.709757 1.611792 -1.120346 2.338797 0.996852 3.576621 9.973323 0.496973 1.267735 -0.710397 -0.011073 0.033108 -0.011560 0.036775 -0.002439 0.001431 -0.000298 -0.023420 0.002152 -0.012467 0.000847 0.011620 1.740113 1.462443 -0.292117 0.057394 2.122344 -0.309304 1.635552 0.000009 24 H -1.483219 0.129498 11.292450 0.118959 1.011302 0.72501200E+01 0.69409812E+02 1.664290 1.576060 -0.819118 2.497424 0.999463 3.348461 9.241286 0.497965 1.284789 -0.708600 -0.008115 0.029975 0.027713 0.041622 -0.006867 0.000161 0.007373 -0.022390 0.017059 -0.016209 0.000751 0.015458 1.693978 1.376060 -0.157525 -0.107068 1.821457 0.383503 1.884417 0.000009 25 H -0.364120 6.488032 10.589154 0.106161 1.070959 0.78259710E+01 0.76388956E+02 1.727609 1.634689 -0.911786 2.440483 0.998638 3.490567 9.735948 0.490061 1.280452 -0.709006 0.006170 -0.036801 0.012015 0.039202 -0.008741 0.001740 -0.000442 -0.027555 -0.000834 -0.016327 -0.000178 0.016505 1.757329 1.547732 -0.211217 0.158606 2.040043 -0.302056 1.684212 0.000007 26 H -0.613848 6.806718 8.343141 0.116893 0.997509 0.70603843E+01 0.67196719E+02 1.642976 1.547912 -1.001956 2.404848 0.998166 3.442316 9.495457 0.505698 1.272610 -0.709760 0.006968 -0.029460 -0.022758 0.037873 -0.007308 0.000391 0.003787 -0.018214 0.001382 -0.012126 -0.000319 0.012444 1.679079 1.318736 -0.106236 -0.084420 1.880332 0.387883 1.838168 0.000008 27 H 2.675408 1.679422 17.425501 0.104340 0.950362 0.69035664E+01 0.66228405E+02 1.670283 1.592851 -1.161838 2.322019 0.995720 3.733635 10.808397 0.463262 1.378187 -0.686387 -0.017017 0.023314 -0.021996 0.036289 -0.005809 0.000694 -0.005272 -0.003193 0.023895 -0.010426 -0.000322 0.010747 1.697318 1.669187 -0.357069 0.222613 1.793759 -0.295530 1.629008 -0.000001 28 H 7.045760 1.593428 0.794045 0.108360 0.993058 0.73429991E+01 0.71559299E+02 1.719301 1.641869 -1.272242 2.269729 0.994444 3.808693 11.122802 0.456540 1.376686 -0.686381 -0.024091 0.020802 0.016774 0.035979 -0.008521 -0.004753 0.001857 0.000270 0.004539 -0.009685 -0.000637 0.010322 1.743591 1.820406 -0.448271 -0.205561 1.837015 0.169246 1.573351 -0.000004 29 H 0.138400 8.892843 1.117334 0.111061 0.953245 0.69421284E+01 0.66396961E+02 1.647863 1.577970 -1.037694 2.383400 0.997356 3.610698 10.287061 0.476118 1.345043 -0.693636 0.022143 -0.024098 0.019811 0.038256 -0.011496 0.003597 -0.003937 0.006392 0.004637 -0.012774 -0.000699 0.013473 1.663179 1.669440 -0.325010 0.211752 1.665679 -0.246644 1.654419 -0.000007 30 H -4.290942 8.882726 17.771477 0.107870 1.010530 0.72886975E+01 0.70574387E+02 1.712724 1.615401 -1.236564 2.291315 0.994790 3.685345 10.568661 0.471158 1.342586 -0.693870 0.026235 -0.024577 -0.014744 0.038854 -0.012285 -0.001535 0.003038 -0.000507 0.008121 -0.013708 0.001644 0.012065 1.754114 1.898632 -0.429998 -0.279879 1.742216 0.224844 1.621493 -0.000008 31 H -1.966310 2.032505 17.542717 0.109805 0.977014 0.72346676E+01 0.69990287E+02 1.687290 1.621348 -1.026051 2.393800 0.997053 3.622745 10.418247 0.464646 1.362590 -0.690625 -0.034827 -0.023017 -0.003078 0.041859 0.014178 -0.002437 0.000389 0.018012 0.004035 -0.017591 0.001213 0.016378 1.713927 1.951597 0.375688 0.187140 1.710891 0.142418 1.479293 -0.000003 32 H 3.259943 2.692134 0.744890 0.115821 0.937888 0.69181611E+01 0.65771554E+02 1.605315 1.557631 -0.856913 2.475549 0.999231 3.433071 9.589281 0.489879 1.315134 -0.701142 -0.025571 -0.008744 0.026276 0.037694 0.011256 -0.005314 -0.002442 0.013119 0.008975 -0.014541 0.000056 0.014485 1.603714 1.632057 0.108385 -0.331252 1.382626 -0.102576 1.796460 -0.000007 33 H 1.869012 4.433269 18.370792 0.113576 0.951335 0.68414157E+01 0.64887149E+02 1.622057 1.548644 -0.852454 2.474338 0.999241 3.456059 9.654803 0.491253 1.314584 -0.700930 0.032637 0.015381 0.006483 0.036657 0.011355 -0.001679 0.001060 0.011214 -0.001455 -0.012684 -0.000279 0.012963 1.648090 1.970935 0.345300 0.131602 1.558121 0.087424 1.415213 -0.000007 34 H 1.292576 3.944618 16.198513 0.108904 0.935133 0.66108377E+01 0.62089814E+02 1.596011 1.515803 -0.829547 2.483481 0.999306 3.424047 9.481080 0.500359 1.303348 -0.703288 0.020176 0.011086 -0.028575 0.036694 0.007385 -0.003550 0.001593 0.009820 0.023004 -0.013165 0.003771 0.009394 1.620716 1.625510 0.220980 -0.351791 1.435384 -0.251529 1.801254 -0.000001 35 H 6.697922 5.513765 9.891529 0.107667 1.061941 0.76845921E+01 0.74707797E+02 1.709756 1.611792 -1.120345 2.338798 0.996852 3.576621 9.973321 0.496973 1.267734 -0.710397 0.011073 0.033108 0.011560 0.036775 0.002439 0.001431 0.000298 -0.023419 0.002152 -0.012467 0.000847 0.011620 1.740112 1.462442 0.292117 0.057394 2.122343 0.309304 1.635551 0.000009 36 H 6.449445 5.187998 7.613377 0.118959 1.011302 0.72501200E+01 0.69409812E+02 1.664290 1.576060 -0.819118 2.497424 0.999463 3.348461 9.241286 0.497965 1.284789 -0.708600 0.008115 0.029975 -0.027713 0.041622 0.006867 0.000161 -0.007373 -0.022390 0.017059 -0.016209 0.000751 0.015458 1.693978 1.376060 0.157525 -0.107068 1.821457 -0.383503 1.884417 0.000009 37 H 5.330346 1.429532 8.316673 0.106161 1.070959 0.78259757E+01 0.76389016E+02 1.727610 1.634690 -0.911787 2.440482 0.998638 3.490568 9.735953 0.490061 1.280453 -0.709005 -0.006170 -0.036801 -0.012015 0.039202 0.008741 0.001740 0.000442 -0.027555 -0.000834 -0.016327 -0.000178 0.016505 1.757330 1.547732 0.211217 0.158606 2.040044 0.302056 1.684213 0.000007 38 H 5.580074 1.748218 10.562686 0.116893 0.997510 0.70603878E+01 0.67196758E+02 1.642977 1.547912 -1.001956 2.404847 0.998166 3.442317 9.495459 0.505698 1.272609 -0.709761 -0.006968 -0.029460 0.022758 0.037873 0.007308 0.000391 -0.003787 -0.018214 0.001382 -0.012126 -0.000319 0.012444 1.679079 1.318736 0.106236 -0.084420 1.880332 -0.387883 1.838168 0.000008 39 H 2.455641 2.590964 5.942101 0.273078 0.510668 0.32714865E+01 0.26366379E+02 1.172633 1.151741 -0.962726 2.512524 0.999859 2.764988 7.641583 0.499810 1.520532 -0.661425 0.020557 0.024132 -0.008446 0.032807 -0.005418 0.001194 0.000884 -0.011435 0.010336 -0.009756 0.003547 0.006209 1.181071 1.359182 0.243162 -0.081648 1.147702 -0.067846 1.036329 0.000002 40 H 0.566961 2.237880 4.512821 0.115044 0.886435 0.65453732E+01 0.61839275E+02 1.596545 1.547153 -1.022761 2.400908 0.997207 3.550788 10.135321 0.472729 1.371398 -0.688591 -0.020380 0.030259 -0.026850 0.045297 -0.006027 0.005762 0.004650 0.005810 0.005864 -0.011427 0.003587 0.007839 1.619987 1.471282 -0.374784 0.039669 1.771641 0.002415 1.617039 -0.000001 41 H 0.539020 0.775974 5.078105 0.097892 0.925089 0.71133017E+01 0.68648862E+02 1.640829 1.613790 -1.106798 2.347563 0.994543 3.736852 10.796458 0.462264 1.372948 -0.688082 -0.014712 -0.034896 -0.008738 0.038866 0.005052 0.000031 0.000766 -0.010213 0.003566 -0.007785 0.001102 0.006684 1.650064 1.655934 0.409576 -0.088030 1.833005 -0.088599 1.461251 0.000002 42 H 1.513995 0.769904 3.195085 0.174772 0.826813 0.56926480E+01 0.51258611E+02 1.461161 1.396198 -0.722340 2.562288 0.999987 3.022711 8.068233 0.529716 1.284135 -0.709287 -0.013803 -0.004450 -0.006386 0.015846 -0.000505 0.000178 0.004403 0.003997 0.001858 -0.005521 0.001714 0.003807 1.485704 1.366564 0.151273 0.255656 1.326916 0.334826 1.763631 -0.000008 43 H 2.489637 1.911101 3.646934 0.160992 0.857124 0.61550183E+01 0.57194970E+02 1.559557 1.501318 -1.025071 2.414290 0.997885 3.342386 9.424385 0.479988 1.373242 -0.689192 0.003560 0.017007 0.000726 0.017391 0.000981 -0.003276 0.000317 0.001206 -0.004287 -0.003778 0.000161 0.003617 1.579818 1.544860 0.359641 -0.242596 1.754227 -0.239954 1.440368 -0.000005 44 H 2.583467 0.492698 4.306747 0.150192 0.855235 0.61631186E+01 0.56890490E+02 1.516012 1.469525 -0.794680 2.510412 0.999454 3.267400 8.975315 0.504989 1.313968 -0.701719 0.004239 -0.006501 0.011484 0.013861 -0.002563 0.000118 -0.001961 -0.000678 -0.006402 -0.003296 -0.000762 0.004058 1.526519 1.542653 -0.384951 0.090899 1.590853 -0.126964 1.446051 -0.000000 45 H 1.368296 1.342526 7.991493 0.100544 1.055350 0.82588912E+01 0.80833823E+02 1.648615 1.629259 -0.684776 2.542562 0.999828 3.364133 9.071954 0.519212 1.205285 -0.727587 -0.026742 -0.008876 0.024069 0.037058 -0.007985 -0.007142 -0.007434 0.008109 0.015537 -0.016313 0.005506 0.010806 1.635571 1.780608 -0.080246 -0.357176 1.412686 -0.026972 1.713418 0.000008 46 H 2.907242 1.603545 7.764623 0.100827 1.037474 0.76238585E+01 0.73687268E+02 1.675275 1.596257 -0.710589 2.531031 0.999362 3.447944 9.467198 0.505622 1.253321 -0.715169 0.032961 0.000261 0.015855 0.036577 0.003970 0.005696 -0.006285 0.000766 0.006524 -0.010675 0.002901 0.007774 1.700995 2.136560 0.286960 0.436265 1.421232 0.131779 1.545193 0.000007 47 H 2.777120 9.532237 7.575565 0.161902 0.904831 0.62554820E+01 0.56403051E+02 1.419975 1.361617 -0.709517 2.550158 0.999981 2.882721 7.160882 0.611201 1.111425 -0.751885 0.009048 -0.001089 0.007528 0.011820 -0.002979 0.003701 0.003990 -0.003738 0.001190 -0.007310 0.002232 0.005079 1.435493 1.370031 -0.219405 0.294030 1.404572 -0.310770 1.531875 0.000007 48 H 1.402612 9.601033 6.823113 0.150755 0.902341 0.66538487E+01 0.62684549E+02 1.573350 1.529741 -0.981701 2.423456 0.997853 3.370146 9.389720 0.492975 1.318845 -0.700213 -0.013767 -0.004833 -0.001690 0.014689 0.000041 -0.000144 0.006314 0.000518 -0.015318 -0.008726 0.002813 0.005912 1.575276 1.933047 0.383529 0.035159 1.510032 -0.028809 1.282750 0.000005 49 H 2.724054 9.997619 6.078223 0.167243 0.822059 0.58982702E+01 0.53948672E+02 1.488166 1.448587 -0.849005 2.502414 0.999439 3.182604 8.753981 0.501943 1.334123 -0.697789 0.008354 0.001646 -0.014803 0.017077 0.000800 -0.002887 0.002975 -0.010123 -0.003069 -0.006574 -0.000151 0.006725 1.493372 1.376571 -0.055634 -0.286089 1.253633 -0.049187 1.849913 0.000003 50 H 0.217323 3.004749 5.562094 0.096583 0.918582 0.68037287E+01 0.64897381E+02 1.625019 1.567275 -1.126648 2.332850 0.995292 3.735753 10.710090 0.474298 1.353864 -0.690894 -0.016205 0.019054 -0.034926 0.042959 -0.003715 0.002768 0.001864 0.015849 0.013005 -0.011302 0.003195 0.008107 1.653523 1.355232 -0.221481 0.088024 1.560350 -0.014669 2.044986 0.000003 51 H -0.062628 2.034529 6.747490 0.093735 0.955609 0.74754409E+01 0.72641934E+02 1.643513 1.628261 -0.891305 2.442840 0.997285 3.660020 10.420871 0.473929 1.329971 -0.697423 -0.031869 -0.012812 0.017850 0.038709 -0.002089 -0.007994 -0.002107 0.006749 -0.023706 -0.011938 0.001068 0.010870 1.644184 1.710417 0.281800 -0.228660 1.721782 -0.168902 1.500352 0.000006 52 H -0.392584 4.028589 7.535863 0.171728 0.846436 0.58550095E+01 0.53227713E+02 1.495675 1.424544 -0.764876 2.538814 0.999916 3.106725 8.401773 0.518371 1.299736 -0.705352 -0.016118 -0.000118 -0.004548 0.016748 0.000671 0.001083 0.003585 0.000161 -0.008919 -0.005043 0.001094 0.003949 1.524753 1.959457 -0.260283 -0.267883 1.332256 0.136292 1.282547 0.000009 53 H 0.993051 3.600640 8.131396 0.137312 0.992648 0.73944103E+01 0.69880140E+02 1.531258 1.497674 -0.871148 2.451418 0.999701 3.186469 8.241758 0.569762 1.137528 -0.743675 0.006566 -0.008216 0.001713 0.010655 -0.001485 0.001552 -0.000503 0.000970 -0.001353 -0.001749 -0.000846 0.002595 1.525250 1.392418 -0.112449 0.293140 1.353348 -0.033296 1.829985 0.000010 54 H 0.934468 4.584013 6.911970 0.164135 0.949312 0.70460253E+01 0.66581238E+02 1.572352 1.532981 -0.799731 2.518155 0.999884 3.117231 8.383679 0.518248 1.250722 -0.717607 0.005064 0.007856 -0.015603 0.018188 0.001942 -0.002218 -0.001263 -0.004369 -0.003704 -0.003684 -0.000611 0.004295 1.571271 1.377068 0.218512 -0.147838 1.897199 -0.204469 1.439548 0.000006 55 H 2.510585 7.649464 12.963726 0.273078 0.510668 0.32714872E+01 0.26366385E+02 1.172633 1.151741 -0.962727 2.512524 0.999859 2.764988 7.641582 0.499810 1.520532 -0.661425 -0.020557 0.024132 0.008446 0.032807 0.005418 0.001194 -0.000884 -0.011435 0.010336 -0.009756 0.003547 0.006209 1.181071 1.359182 -0.243162 -0.081648 1.147701 0.067846 1.036329 0.000002 56 H 4.399265 7.296380 14.393006 0.115044 0.886436 0.65453781E+01 0.61839327E+02 1.596545 1.547153 -1.022761 2.400908 0.997207 3.550789 10.135322 0.472730 1.371397 -0.688591 0.020380 0.030259 0.026850 0.045297 0.006027 0.005762 -0.004650 0.005810 0.005863 -0.011427 0.003587 0.007839 1.619987 1.471282 0.374784 0.039669 1.771641 -0.002415 1.617039 -0.000001 57 H 4.427206 5.834474 13.827722 0.097892 0.925089 0.71133051E+01 0.68648902E+02 1.640829 1.613790 -1.106798 2.347562 0.994543 3.736853 10.796461 0.462264 1.372948 -0.688082 0.014712 -0.034896 0.008738 0.038866 -0.005052 0.000031 -0.000766 -0.010213 0.003566 -0.007785 0.001102 0.006684 1.650064 1.655935 -0.409577 -0.088030 1.833006 0.088599 1.461251 0.000002 58 H 3.452231 5.828404 15.710742 0.174772 0.826812 0.56926444E+01 0.51258573E+02 1.461161 1.396198 -0.722340 2.562288 0.999987 3.022710 8.068232 0.529715 1.284136 -0.709286 0.013803 -0.004450 0.006386 0.015846 0.000505 0.000178 -0.004403 0.003997 0.001858 -0.005521 0.001714 0.003807 1.485704 1.366564 -0.151273 0.255656 1.326916 -0.334826 1.763631 -0.000008 59 H 2.476589 6.969601 15.258893 0.160992 0.857124 0.61550142E+01 0.57194923E+02 1.559557 1.501317 -1.025071 2.414290 0.997885 3.342385 9.424382 0.479988 1.373243 -0.689192 -0.003560 0.017007 -0.000726 0.017391 -0.000981 -0.003276 -0.000317 0.001206 -0.004287 -0.003778 0.000161 0.003617 1.579818 1.544860 -0.359641 -0.242596 1.754226 0.239953 1.440368 -0.000005 60 H 2.382759 5.551198 14.599080 0.150192 0.855236 0.61631192E+01 0.56890495E+02 1.516012 1.469525 -0.794681 2.510412 0.999454 3.267400 8.975314 0.504989 1.313968 -0.701719 -0.004239 -0.006501 -0.011484 0.013861 0.002563 0.000118 0.001961 -0.000678 -0.006402 -0.003296 -0.000762 0.004058 1.526519 1.542653 0.384951 0.090899 1.590853 0.126964 1.446051 -0.000000 61 H 3.597930 6.401026 10.914334 0.100543 1.055351 0.82588980E+01 0.80833905E+02 1.648616 1.629260 -0.684776 2.542562 0.999828 3.364134 9.071957 0.519212 1.205286 -0.727587 0.026742 -0.008876 -0.024070 0.037058 0.007985 -0.007142 0.007434 0.008109 0.015537 -0.016313 0.005506 0.010806 1.635571 1.780609 0.080246 -0.357177 1.412687 0.026972 1.713419 0.000008 62 H 2.058984 6.662045 11.141204 0.100826 1.037475 0.76238653E+01 0.73687346E+02 1.675276 1.596258 -0.710590 2.531031 0.999362 3.447945 9.467200 0.505622 1.253320 -0.715169 -0.032961 0.000261 -0.015855 0.036577 -0.003970 0.005696 0.006285 0.000766 0.006524 -0.010675 0.002901 0.007774 1.700996 2.136561 -0.286960 0.436266 1.421233 -0.131779 1.545194 0.000007 63 H 2.189106 4.473737 11.330262 0.161900 0.904833 0.62554965E+01 0.56403218E+02 1.419978 1.361619 -0.709517 2.550158 0.999981 2.882724 7.160893 0.611200 1.111426 -0.751885 -0.009048 -0.001089 -0.007528 0.011820 0.002979 0.003701 -0.003990 -0.003738 0.001190 -0.007310 0.002232 0.005079 1.435495 1.370033 0.219406 0.294031 1.404575 0.310771 1.531878 0.000007 64 H 3.563614 4.542533 12.082714 0.150754 0.902341 0.66538515E+01 0.62684583E+02 1.573351 1.529741 -0.981702 2.423456 0.997853 3.370147 9.389724 0.492974 1.318846 -0.700213 0.013767 -0.004833 0.001690 0.014689 -0.000041 -0.000144 -0.006314 0.000518 -0.015318 -0.008726 0.002813 0.005912 1.575277 1.933048 -0.383529 0.035159 1.510032 0.028809 1.282750 0.000005 65 H 2.242172 4.939119 12.827604 0.167243 0.822059 0.58982743E+01 0.53948714E+02 1.488166 1.448587 -0.849005 2.502414 0.999439 3.182605 8.753982 0.501943 1.334122 -0.697790 -0.008354 0.001646 0.014803 0.017077 -0.000800 -0.002887 -0.002975 -0.010123 -0.003069 -0.006574 -0.000151 0.006725 1.493372 1.376571 0.055633 -0.286089 1.253633 0.049187 1.849913 0.000003 66 H 4.748903 8.063249 13.343733 0.096583 0.918582 0.68037278E+01 0.64897371E+02 1.625019 1.567276 -1.126648 2.332850 0.995292 3.735753 10.710091 0.474298 1.353864 -0.690893 0.016205 0.019054 0.034926 0.042959 0.003715 0.002768 -0.001864 0.015849 0.013005 -0.011302 0.003195 0.008107 1.653523 1.355232 0.221482 0.088024 1.560350 0.014669 2.044986 0.000003 67 H 5.028854 7.093029 12.158337 0.093735 0.955608 0.74754394E+01 0.72641920E+02 1.643513 1.628261 -0.891306 2.442840 0.997285 3.660020 10.420873 0.473929 1.329972 -0.697423 0.031869 -0.012812 -0.017850 0.038709 0.002089 -0.007994 0.002107 0.006749 -0.023706 -0.011938 0.001068 0.010870 1.644184 1.710417 -0.281801 -0.228660 1.721782 0.168902 1.500352 0.000006 68 H 5.358810 9.087089 11.369964 0.171728 0.846436 0.58550096E+01 0.53227714E+02 1.495676 1.424544 -0.764876 2.538814 0.999916 3.106725 8.401773 0.518371 1.299736 -0.705352 0.016118 -0.000118 0.004548 0.016748 -0.000671 0.001083 -0.003585 0.000161 -0.008919 -0.005043 0.001094 0.003949 1.524753 1.959457 0.260283 -0.267883 1.332256 -0.136292 1.282547 0.000009 69 H 3.973175 8.659140 10.774431 0.137311 0.992650 0.73944260E+01 0.69880325E+02 1.531260 1.497675 -0.871151 2.451417 0.999701 3.186472 8.241768 0.569762 1.137528 -0.743675 -0.006566 -0.008216 -0.001713 0.010655 0.001485 0.001552 0.000503 0.000970 -0.001353 -0.001749 -0.000846 0.002595 1.525252 1.392420 0.112449 0.293141 1.353349 0.033297 1.829987 0.000010 70 H 4.031758 9.642513 11.993857 0.164135 0.949313 0.70460319E+01 0.66581316E+02 1.572353 1.532982 -0.799731 2.518155 0.999884 3.117232 8.383683 0.518248 1.250722 -0.717607 -0.005064 0.007856 0.015603 0.018188 -0.001941 -0.002218 0.001263 -0.004369 -0.003704 -0.003684 -0.000611 0.004295 1.571272 1.377068 -0.218512 -0.147839 1.897200 0.204469 1.439548 0.000006 71 C 0.910091 5.249711 1.586199 -0.177775 37.427181 0.56479410E+03 0.14079032E+05 9.648254 7.907591 -0.056103 1.959507 0.998384 30.095747 87.115365 0.591826 0.415173 -1.072336 0.021269 -0.008421 -0.111415 0.113739 -0.029169 0.011546 -0.005901 -0.002291 -0.194589 -0.066295 0.003493 0.062802 10.428975 9.004014 3.008637 -1.541847 8.292237 0.445988 13.990675 -0.000007 72 C 1.820797 6.122808 0.964197 -0.078445 30.212807 0.44561662E+03 0.10606843E+05 8.592257 7.196444 -0.041657 1.969699 0.998806 29.441509 86.907200 0.590440 0.435819 -1.045653 -0.018733 -0.030987 -0.015895 0.039545 -0.007275 0.017892 0.013177 -0.000094 -0.063438 -0.034226 0.015237 0.018988 9.074182 8.029576 2.724996 -1.358304 7.761325 0.186982 11.431645 -0.000007 73 C -2.702837 6.080317 18.499352 -0.089006 29.652420 0.42649134E+03 0.10046611E+05 8.479773 7.034125 -0.055930 1.969009 0.998998 29.179941 85.848078 0.597662 0.435052 -1.045517 -0.014940 -0.021111 0.015101 0.029949 -0.010753 -0.012326 -0.018019 0.001527 -0.068125 -0.035728 0.013152 0.022576 8.962165 7.217255 2.585814 -0.212035 8.003120 1.462199 11.666120 -0.000012 74 C -3.397513 5.216325 17.714760 -0.039495 33.571452 0.43628750E+03 0.10205154E+05 8.981981 6.936813 0.030073 2.016591 0.999358 27.246974 76.625868 0.633112 0.413598 -1.072383 -0.001493 -0.000642 0.050738 0.050764 0.009911 -0.001187 -0.009177 -0.002007 0.002298 -0.012861 -0.001395 0.014256 10.004083 7.702561 2.442243 -1.314023 7.704121 1.562921 14.605565 -0.000010 75 C -4.348084 4.397860 18.317856 -0.106428 30.392518 0.43076743E+03 0.10135136E+05 8.501550 6.987715 0.076035 2.001461 0.999726 29.192031 84.801533 0.612436 0.425068 -1.055498 0.021105 0.013121 0.021593 0.032922 0.000068 0.016614 0.018191 -0.008584 -0.072358 -0.036578 0.010661 0.025918 9.015767 8.155592 2.641984 -1.833101 6.992878 -0.059367 11.898832 -0.000018 76 C 0.188979 4.401907 0.760014 -0.075405 29.386812 0.41211376E+03 0.96054432E+04 8.319323 6.837734 0.081168 2.006812 0.999759 28.911702 84.046913 0.617685 0.425440 -1.053520 0.027962 0.023915 -0.008353 0.037730 -0.002684 -0.002657 -0.012790 0.001112 -0.103606 -0.037735 0.016692 0.021044 8.801243 7.768523 2.648381 -1.034383 7.122339 0.672252 11.512867 -0.000019 77 C -3.143513 5.089863 16.257121 0.617701 21.482521 0.24727137E+03 0.51229114E+04 7.177530 5.635908 -0.100666 2.023937 0.999561 22.416359 63.458809 0.613731 0.481709 -1.011236 0.003962 0.000257 -0.063635 0.063759 -0.050866 0.037470 -0.025820 0.006091 -0.229277 -0.088444 -0.012179 0.100624 7.912967 6.110957 1.775049 -0.885939 6.581265 0.998024 11.046679 -0.000000 78 C 5.327732 7.960056 2.291386 -0.190774 36.630080 0.59124474E+03 0.14953552E+05 9.616751 8.161716 -0.137056 1.932505 0.998008 30.773282 90.623154 0.573195 0.422500 -1.064404 -0.025468 0.029133 -0.111456 0.117983 0.029269 -0.015470 0.026217 -0.022170 -0.144226 -0.063119 0.006032 0.057086 10.323630 10.160419 -2.889769 1.366517 7.519637 -1.978458 13.290833 0.000002 79 C 6.168144 7.596855 1.206192 -0.084680 28.628214 0.43782949E+03 0.10388555E+05 8.285948 7.132498 -0.048869 1.964181 0.999244 29.593610 87.572627 0.592443 0.435722 -1.044412 -0.030916 0.016879 0.002554 0.035316 -0.010489 -0.009578 0.010447 0.014189 -0.119049 -0.042513 0.007591 0.034922 8.645603 8.070081 -2.049505 0.771632 6.563374 -1.672979 11.303354 -0.000004 80 C 1.134847 7.980290 18.856672 -0.091333 28.735709 0.41687668E+03 0.97455480E+04 8.253610 6.918719 0.026910 1.994016 0.999568 28.875594 84.099616 0.608461 0.430601 -1.050226 -0.012302 0.014143 0.020051 0.027448 0.007896 -0.022865 0.014464 0.006470 -0.035353 -0.033872 0.009972 0.023901 8.735124 8.805926 -2.347242 1.409236 6.454476 -2.081777 10.944971 -0.000008 81 C -0.012252 8.709725 18.578756 -0.020898 32.898487 0.43581069E+03 0.10192079E+05 8.909482 6.965951 0.107657 2.049329 0.999354 26.930854 75.750680 0.627259 0.417536 -1.069755 0.019834 -0.010855 0.043942 0.049418 0.010282 -0.003959 -0.002732 0.016951 -0.025171 -0.009954 -0.008410 0.018363 9.870605 9.312673 -2.499121 1.350558 6.604891 -2.511709 13.694253 -0.000002 82 C 3.890311 9.039540 0.708969 -0.099775 28.925812 0.41987688E+03 0.98113471E+04 8.232908 6.907529 0.173737 2.041655 0.999660 28.712752 82.998742 0.615099 0.426142 -1.055318 0.020899 -0.020905 0.016513 0.033859 0.000608 0.010296 0.000793 0.003793 -0.103083 -0.036285 0.015197 0.021088 8.627058 8.448167 -1.884778 0.308828 6.017767 -1.190073 11.415239 -0.000006 83 C 4.216004 8.710737 2.011580 -0.068460 28.612653 0.40763671E+03 0.94693149E+04 8.205031 6.824513 0.131937 2.032004 0.999536 28.507615 82.566255 0.615403 0.428451 -1.052316 0.023728 -0.008777 -0.024550 0.035253 0.016692 -0.023093 0.016862 -0.000448 -0.033949 -0.039602 0.015790 0.023812 8.711509 8.871896 -2.631143 1.157639 6.473313 -1.082113 10.789316 -0.000001 84 C -0.355068 9.092148 17.174053 0.621141 22.292164 0.24809869E+03 0.51434482E+04 7.362145 5.651322 -0.029186 2.050539 0.999677 22.328763 63.195686 0.612025 0.482733 -1.010876 -0.013607 0.011928 -0.063138 0.065680 0.017632 -0.007756 0.049123 -0.122472 -0.200529 -0.083359 -0.026683 0.110042 8.232084 9.468951 -1.092309 0.607195 4.960170 -1.961554 10.267131 0.000003 85 C -1.357758 8.957592 6.976250 0.609120 24.285234 0.25797312E+03 0.53815361E+04 7.745299 5.709644 -0.085645 2.023713 0.999471 22.467434 63.053792 0.619583 0.473887 -1.019158 -0.020227 -0.000952 -0.066071 0.069104 0.046368 -0.013984 0.008454 0.065412 -0.229246 -0.079993 -0.015384 0.095377 9.271475 4.997451 -1.483169 0.910850 8.420410 -0.675704 14.396562 0.000018 86 C -1.210307 8.757275 8.452795 -0.033753 36.551645 0.42388639E+03 0.98147123E+04 9.471875 6.779029 0.100679 2.036911 0.999328 26.952314 74.685617 0.650671 0.406553 -1.080198 -0.003182 -0.015770 0.050859 0.053343 -0.006611 0.009862 -0.001947 -0.004267 -0.010539 -0.012478 -0.000225 0.012704 11.738379 5.204978 -1.413021 0.877171 10.007861 -1.295707 20.002299 0.000014 87 C -1.451002 9.742671 9.330026 -0.110246 32.706071 0.41600641E+03 0.96909188E+04 8.903083 6.824964 0.084603 2.000602 0.999719 29.061249 83.664594 0.626194 0.419887 -1.060048 0.002478 -0.024619 0.020596 0.032194 -0.004541 0.010783 -0.017686 -0.011212 -0.074772 -0.033172 0.005552 0.027620 10.253036 5.068647 -1.457201 0.302613 9.316052 -0.339086 16.374408 0.000020 88 C -1.289181 9.554495 10.702589 -0.080228 31.671959 0.41152301E+03 0.95632977E+04 8.736911 6.804500 0.085228 2.007999 0.999717 28.728436 82.684167 0.624688 0.421919 -1.058463 0.009443 -0.026474 -0.019341 0.034119 0.004283 -0.005794 0.027623 -0.016144 -0.029555 -0.030232 -0.001237 0.031469 9.972881 5.194055 -1.645384 0.777399 9.266248 -1.383739 15.458338 0.000020 89 C -0.843113 8.340455 11.186578 -0.165743 40.140551 0.54319317E+03 0.13409397E+05 10.170411 7.756918 -0.112793 1.944286 0.998472 29.780149 85.787317 0.597305 0.415389 -1.072181 -0.019710 0.013685 -0.107595 0.110238 0.027028 -0.021002 0.008107 0.045674 -0.180514 -0.066325 -0.001116 0.067441 12.134464 6.134882 -1.707797 1.556609 10.735198 -0.597393 19.533313 0.000013 90 C -0.625898 7.323696 10.275317 -0.094425 32.416018 0.41935752E+03 0.98047551E+04 8.873310 6.867835 0.093245 2.003288 0.999759 29.201272 84.676444 0.621108 0.421781 -1.057111 -0.028145 0.032452 -0.000304 0.042958 -0.005092 -0.001394 -0.008036 -0.032228 -0.107451 -0.036830 0.001184 0.035646 10.182031 5.292279 -1.132474 0.999363 9.131399 -0.196579 16.122417 0.000016 91 C -0.784620 7.503779 8.933003 -0.105861 33.372954 0.42457499E+03 0.99290501E+04 9.035459 6.901600 0.149764 2.023224 0.999734 28.962333 83.212686 0.622553 0.420704 -1.060815 -0.014942 0.022129 0.014569 0.030417 0.001167 -0.010159 0.022498 -0.005251 -0.050380 -0.031730 0.007261 0.024469 10.449642 5.138016 -1.296867 1.120449 10.040191 -1.642143 16.170719 0.000017 92 C 4.056135 0.191211 17.319628 -0.177775 37.427181 0.56479409E+03 0.14079031E+05 9.648253 7.907590 -0.056103 1.959507 0.998384 30.095747 87.115361 0.591826 0.415173 -1.072336 -0.021269 -0.008421 0.111415 0.113739 0.029169 0.011546 0.005901 -0.002291 -0.194589 -0.066295 0.003493 0.062802 10.428975 9.004013 -3.008637 -1.541847 8.292236 -0.445988 13.990675 -0.000007 93 C 3.145429 1.064308 17.941630 -0.078446 30.212817 0.44561681E+03 0.10606849E+05 8.592260 7.196446 -0.041658 1.969699 0.998806 29.441517 86.907233 0.590440 0.435819 -1.045653 0.018733 -0.030987 0.015895 0.039545 0.007275 0.017892 -0.013177 -0.000094 -0.063438 -0.034226 0.015238 0.018988 9.074185 8.029578 -2.724997 -1.358304 7.761328 -0.186982 11.431648 -0.000007 94 C 7.669063 1.021817 0.406475 -0.089006 29.652423 0.42649138E+03 0.10046613E+05 8.479774 7.034126 -0.055930 1.969008 0.998998 29.179944 85.848094 0.597662 0.435052 -1.045517 0.014940 -0.021111 -0.015101 0.029949 0.010753 -0.012326 0.018019 0.001527 -0.068125 -0.035728 0.013152 0.022576 8.962166 7.217256 -2.585814 -0.212035 8.003121 -1.462199 11.666121 -0.000012 95 C 8.363739 0.157825 1.191067 -0.039495 33.571460 0.43628760E+03 0.10205157E+05 8.981982 6.936814 0.030073 2.016591 0.999358 27.246978 76.625886 0.633112 0.413598 -1.072383 0.001493 -0.000642 -0.050738 0.050764 -0.009911 -0.001187 0.009177 -0.002006 0.002298 -0.012861 -0.001395 0.014256 10.004084 7.702562 -2.442243 -1.314024 7.704122 -1.562922 14.605569 -0.000011 96 C 9.314310 9.456360 0.587971 -0.106428 30.392526 0.43076757E+03 0.10135140E+05 8.501551 6.987716 0.076035 2.001461 0.999726 29.192037 84.801558 0.612436 0.425068 -1.055498 -0.021105 0.013121 -0.021593 0.032922 -0.000068 0.016614 -0.018191 -0.008584 -0.072358 -0.036578 0.010661 0.025918 9.015769 8.155594 -2.641985 -1.833102 6.992880 0.059368 11.898835 -0.000018 97 C 4.777247 9.460407 18.145813 -0.075405 29.386812 0.41211375E+03 0.96054432E+04 8.319323 6.837734 0.081168 2.006812 0.999759 28.911702 84.046918 0.617685 0.425440 -1.053520 -0.027962 0.023915 0.008353 0.037730 0.002684 -0.002657 0.012791 0.001112 -0.103606 -0.037735 0.016692 0.021044 8.801243 7.768524 -2.648381 -1.034384 7.122339 -0.672251 11.512867 -0.000019 98 C 8.109739 0.031363 2.648706 0.617701 21.482523 0.24727138E+03 0.51229118E+04 7.177531 5.635908 -0.100665 2.023937 0.999561 22.416360 63.458814 0.613731 0.481709 -1.011236 -0.003962 0.000257 0.063635 0.063759 0.050866 0.037470 0.025820 0.006091 -0.229276 -0.088444 -0.012179 0.100624 7.912968 6.110957 -1.775049 -0.885939 6.581266 -0.998024 11.046681 -0.000000 99 C -0.361506 2.901556 16.614441 -0.190774 36.630086 0.59124485E+03 0.14953555E+05 9.616752 8.161717 -0.137057 1.932505 0.998008 30.773286 90.623175 0.573195 0.422500 -1.064403 0.025467 0.029133 0.111456 0.117983 -0.029269 -0.015470 -0.026217 -0.022170 -0.144226 -0.063119 0.006032 0.057087 10.323632 10.160421 2.889769 1.366518 7.519638 1.978458 13.290836 0.000002 100 C -1.201918 2.538355 17.699635 -0.084680 28.628217 0.43782955E+03 0.10388556E+05 8.285949 7.132500 -0.048870 1.964180 0.999244 29.593613 87.572642 0.592443 0.435722 -1.044412 0.030916 0.016879 -0.002554 0.035316 0.010489 -0.009578 -0.010447 0.014189 -0.119049 -0.042513 0.007591 0.034923 8.645604 8.070081 2.049505 0.771632 6.563374 1.672979 11.303356 -0.000004 101 C 3.831379 2.921790 0.049155 -0.091333 28.735715 0.41687677E+03 0.97455508E+04 8.253610 6.918719 0.026910 1.994016 0.999568 28.875597 84.099625 0.608461 0.430601 -1.050226 0.012302 0.014143 -0.020051 0.027448 -0.007896 -0.022865 -0.014464 0.006470 -0.035353 -0.033872 0.009972 0.023901 8.735125 8.805927 2.347242 1.409237 6.454477 2.081777 10.944972 -0.000008 102 C 4.978478 3.651225 0.327071 -0.020898 32.898486 0.43581065E+03 0.10192078E+05 8.909482 6.965951 0.107657 2.049329 0.999354 26.930853 75.750678 0.627259 0.417536 -1.069755 -0.019834 -0.010855 -0.043942 0.049418 -0.010282 -0.003959 0.002732 0.016951 -0.025171 -0.009954 -0.008410 0.018363 9.870606 9.312673 2.499121 1.350559 6.604891 2.511710 13.694253 -0.000002 103 C 1.075915 3.981040 18.196858 -0.099775 28.925814 0.41987692E+03 0.98113479E+04 8.232908 6.907529 0.173737 2.041655 0.999660 28.712752 82.998739 0.615099 0.426142 -1.055318 -0.020899 -0.020905 -0.016513 0.033859 -0.000608 0.010296 -0.000793 0.003793 -0.103083 -0.036285 0.015197 0.021087 8.627058 8.448167 1.884777 0.308828 6.017767 1.190073 11.415239 -0.000006 104 C 0.750222 3.652237 16.894247 -0.068460 28.612654 0.40763673E+03 0.94693154E+04 8.205031 6.824512 0.131936 2.032004 0.999536 28.507616 82.566257 0.615403 0.428451 -1.052316 -0.023728 -0.008777 0.024550 0.035253 -0.016692 -0.023093 -0.016862 -0.000448 -0.033949 -0.039602 0.015790 0.023812 8.711508 8.871896 2.631142 1.157639 6.473313 1.082113 10.789316 -0.000001 105 C 5.321294 4.033648 1.731774 0.621140 22.292167 0.24809872E+03 0.51434489E+04 7.362146 5.651323 -0.029186 2.050538 0.999677 22.328765 63.195696 0.612025 0.482733 -1.010876 0.013607 0.011928 0.063138 0.065680 -0.017632 -0.007756 -0.049123 -0.122472 -0.200529 -0.083359 -0.026683 0.110042 8.232086 9.468953 1.092309 0.607195 4.960171 1.961554 10.267133 0.000003 106 C 6.323984 3.899092 11.929577 0.609120 24.285238 0.25797316E+03 0.53815372E+04 7.745299 5.709644 -0.085645 2.023713 0.999471 22.467437 63.053802 0.619583 0.473887 -1.019158 0.020227 -0.000952 0.066071 0.069104 -0.046368 -0.013984 -0.008454 0.065411 -0.229246 -0.079993 -0.015384 0.095377 9.271476 4.997452 1.483169 0.910850 8.420411 0.675704 14.396564 0.000018 107 C 6.176533 3.698775 10.453032 -0.033753 36.551655 0.42388650E+03 0.98147157E+04 9.471877 6.779030 0.100678 2.036911 0.999328 26.952318 74.685636 0.650671 0.406553 -1.080198 0.003182 -0.015770 -0.050859 0.053343 0.006611 0.009862 0.001947 -0.004267 -0.010538 -0.012478 -0.000225 0.012704 11.738382 5.204979 1.413022 0.877172 10.007863 1.295708 20.002305 0.000013 108 C 6.417228 4.684171 9.575801 -0.110246 32.706069 0.41600638E+03 0.96909177E+04 8.903083 6.824964 0.084604 2.000602 0.999719 29.061248 83.664588 0.626194 0.419887 -1.060048 -0.002478 -0.024619 -0.020596 0.032194 0.004541 0.010783 0.017686 -0.011212 -0.074772 -0.033172 0.005552 0.027620 10.253035 5.068647 1.457201 0.302613 9.316051 0.339085 16.374407 0.000020 109 C 6.255407 4.495995 8.203238 -0.080228 31.671958 0.41152299E+03 0.95632969E+04 8.736911 6.804499 0.085228 2.007999 0.999717 28.728435 82.684163 0.624688 0.421919 -1.058463 -0.009443 -0.026474 0.019341 0.034119 -0.004284 -0.005794 -0.027623 -0.016144 -0.029555 -0.030232 -0.001237 0.031469 9.972880 5.194055 1.645384 0.777399 9.266248 1.383739 15.458338 0.000019 110 C 5.809339 3.281955 7.719249 -0.165743 40.140552 0.54319318E+03 0.13409397E+05 10.170412 7.756918 -0.112794 1.944286 0.998472 29.780149 85.787321 0.597305 0.415389 -1.072181 0.019710 0.013685 0.107595 0.110238 -0.027028 -0.021002 -0.008107 0.045674 -0.180514 -0.066325 -0.001116 0.067441 12.134466 6.134882 1.707797 1.556610 10.735199 0.597392 19.533316 0.000013 111 C 5.592124 2.265196 8.630510 -0.094425 32.416024 0.41935759E+03 0.98047570E+04 8.873311 6.867835 0.093244 2.003288 0.999759 29.201276 84.676459 0.621108 0.421780 -1.057111 0.028145 0.032452 0.000304 0.042958 0.005092 -0.001394 0.008036 -0.032228 -0.107451 -0.036830 0.001184 0.035646 10.182032 5.292279 1.132474 0.999363 9.131400 0.196579 16.122419 0.000015 112 C 5.750846 2.445279 9.972824 -0.105861 33.372963 0.42457510E+03 0.99290537E+04 9.035462 6.901601 0.149764 2.023224 0.999734 28.962338 83.212709 0.622553 0.420704 -1.060815 0.014942 0.022129 -0.014569 0.030417 -0.001167 -0.010159 -0.022498 -0.005251 -0.050380 -0.031730 0.007261 0.024469 10.449645 5.138017 1.296867 1.120449 10.040193 1.642144 16.170724 0.000017 113 C 1.119325 1.527667 4.866360 0.008320 21.259600 0.31599003E+03 0.69459323E+04 6.930857 6.065049 -0.186480 1.977530 0.998293 26.283176 76.117919 0.638296 0.436542 -1.038611 0.106537 0.012210 0.004191 0.107316 0.022443 0.052803 0.041969 -0.018511 0.145267 -0.059443 -0.035450 0.094893 7.385453 6.678973 -0.762939 -1.376914 6.641976 1.753366 8.835411 0.000002 114 C 1.990790 1.153338 3.939974 -0.480712 23.734006 0.36974354E+03 0.83434344E+04 6.890262 6.106308 0.545119 2.158117 0.998075 29.854838 83.945494 0.717751 0.378171 -1.090705 -0.058471 0.028594 0.052145 0.083400 -0.008998 -0.002004 0.007034 0.016356 -0.014284 -0.013666 -0.002013 0.015679 7.211737 7.177199 -0.505388 -1.616602 6.419584 1.039742 8.038427 -0.000005 115 C 2.096660 1.264625 7.354367 0.005346 19.599130 0.31210316E+03 0.67861777E+04 6.407537 5.950619 0.153870 2.095709 0.999140 25.454789 71.474686 0.662097 0.425459 -1.053492 -0.002775 -0.051161 -0.092772 0.105980 -0.020599 0.018222 -0.065388 -0.054300 0.081383 -0.048936 -0.042799 0.091736 6.489841 6.145738 -0.424873 0.685013 6.831225 -0.367110 6.492560 0.000013 116 C 2.263563 10.015830 6.919533 -0.468102 23.028815 0.39168405E+03 0.89489516E+04 6.758241 6.351466 0.531514 2.151034 0.998339 30.116898 84.655949 0.694107 0.386228 -1.087139 -0.005571 0.077520 0.017751 0.079722 -0.008706 -0.003432 0.039510 -0.080592 -0.048273 -0.035060 -0.032915 0.067974 6.758054 6.160664 -0.183098 0.073823 7.869757 -0.409837 6.243740 0.000015 117 C 0.567795 2.691122 6.412857 -0.043586 22.727393 0.34589856E+03 0.77606264E+04 7.215131 6.321488 -0.151306 1.976633 0.998898 27.050215 78.594827 0.630140 0.433233 -1.042815 0.081138 0.048621 0.047561 0.105875 -0.036585 -0.027377 0.021390 0.070882 -0.126343 -0.054348 -0.026830 0.081178 7.716911 6.761199 -1.847303 -1.173088 8.461789 2.087051 7.927744 0.000010 118 C 0.524102 3.824226 7.324117 -0.477606 24.678287 0.39448288E+03 0.90232963E+04 7.076792 6.326386 0.583874 2.157593 0.998854 30.457898 85.488590 0.703809 0.380465 -1.091917 -0.006760 -0.068492 -0.078040 0.104053 -0.004660 0.007257 0.027990 -0.005213 0.000261 -0.029378 -0.000053 0.029431 7.375449 6.277082 -0.969605 -0.757508 8.370512 1.899999 7.478754 0.000024 119 C 3.846901 6.586167 14.039467 0.008320 21.259598 0.31599000E+03 0.69459318E+04 6.930857 6.065049 -0.186480 1.977529 0.998293 26.283177 76.117925 0.638296 0.436543 -1.038611 -0.106537 0.012210 -0.004191 0.107316 -0.022443 0.052803 -0.041969 -0.018511 0.145267 -0.059443 -0.035450 0.094893 7.385453 6.678973 0.762939 -1.376914 6.641977 -1.753366 8.835411 0.000002 120 C 2.975436 6.211838 14.965853 -0.480712 23.734006 0.36974354E+03 0.83434345E+04 6.890262 6.106308 0.545118 2.158117 0.998075 29.854837 83.945490 0.717751 0.378171 -1.090705 0.058471 0.028594 -0.052145 0.083400 0.008998 -0.002004 -0.007034 0.016356 -0.014284 -0.013666 -0.002013 0.015679 7.211737 7.177199 0.505388 -1.616602 6.419584 -1.039742 8.038427 -0.000005 121 C 2.869566 6.323125 11.551460 0.005347 19.599115 0.31210284E+03 0.67861687E+04 6.407533 5.950615 0.153871 2.095709 0.999140 25.454775 71.474627 0.662097 0.425459 -1.053493 0.002775 -0.051161 0.092772 0.105980 0.020599 0.018222 0.065388 -0.054300 0.081383 -0.048936 -0.042799 0.091736 6.489837 6.145735 0.424873 0.685012 6.831221 0.367110 6.492555 0.000013 122 C 2.702663 4.957330 11.986294 -0.468102 23.028814 0.39168400E+03 0.89489502E+04 6.758241 6.351465 0.531513 2.151033 0.998339 30.116899 84.655954 0.694107 0.386228 -1.087139 0.005571 0.077520 -0.017751 0.079722 0.008706 -0.003432 -0.039510 -0.080592 -0.048273 -0.035060 -0.032915 0.067974 6.758054 6.160664 0.183099 0.073823 7.869756 0.409838 6.243740 0.000016 123 C 4.398431 7.749622 12.492970 -0.043586 22.727394 0.34589858E+03 0.77606270E+04 7.215131 6.321488 -0.151305 1.976633 0.998898 27.050215 78.594825 0.630140 0.433233 -1.042815 -0.081138 0.048621 -0.047561 0.105875 0.036585 -0.027377 -0.021390 0.070882 -0.126343 -0.054348 -0.026830 0.081178 7.716910 6.761199 1.847302 -1.173088 8.461789 -2.087051 7.927744 0.000009 124 C 4.442124 8.882726 11.581710 -0.477605 24.678273 0.39448257E+03 0.90232875E+04 7.076789 6.326383 0.583874 2.157593 0.998854 30.457888 85.488555 0.703809 0.380465 -1.091917 0.006760 -0.068492 0.078040 0.104053 0.004661 0.007257 -0.027990 -0.005213 0.000261 -0.029378 -0.000053 0.029431 7.375446 6.277079 0.969604 -0.757507 8.370508 -1.899996 7.478751 0.000024 125 O 1.860990 4.656855 4.032613 -0.759758 48.443521 0.70943229E+03 0.18173492E+05 10.443779 8.135856 0.294879 2.132294 0.994089 29.390687 78.261887 0.683364 0.349886 -1.152967 0.006939 -0.028688 0.038096 0.048192 -0.003660 0.008631 -0.017605 0.000556 -0.076199 -0.033311 0.009616 0.023695 12.518422 20.552681 -3.650566 3.336287 8.759519 -2.235876 8.243067 0.000001 126 O -0.568772 4.476773 3.654496 -0.776255 46.206565 0.72810397E+03 0.18778699E+05 10.080134 8.236208 0.324243 2.132894 0.996267 29.771753 79.620058 0.679738 0.349375 -1.153059 -0.011312 -0.052866 0.019500 0.057471 0.006600 0.000365 -0.005254 0.027273 -0.012668 -0.015453 -0.001840 0.017293 11.635485 18.945164 2.040087 -1.711264 8.508528 -1.284565 7.452763 -0.000002 127 O 0.536113 6.729828 3.771712 -0.769489 41.346455 0.66046351E+03 0.16641350E+05 9.329365 7.811731 0.430065 2.155612 0.998654 29.762820 78.942017 0.701600 0.346479 -1.154254 0.048062 0.057876 0.020344 0.077932 -0.010851 -0.010498 0.007897 -0.029296 -0.065362 -0.026762 -0.004612 0.031374 10.515593 9.927079 -4.443908 -1.853898 14.419909 2.771540 7.199792 0.000003 128 O -3.794725 4.268362 15.601088 -0.605264 39.111400 0.61368068E+03 0.15253229E+05 9.045728 7.656379 0.213964 2.111902 0.995308 28.356158 75.864378 0.687941 0.358208 -1.139280 -0.016186 0.036152 0.034764 0.052702 -0.013349 0.066242 0.020004 -0.011624 -0.170001 -0.098581 0.038345 0.060236 9.795039 7.506938 1.930516 1.789597 11.609400 4.312086 10.268779 -0.000005 129 O -2.284559 5.857743 15.729648 -0.557746 32.319164 0.53312722E+03 0.12747278E+05 7.880282 7.057211 0.665987 2.273605 0.997502 27.130115 70.363424 0.731228 0.350321 -1.149748 -0.013004 0.008604 0.028925 0.032860 -0.003665 -0.030128 -0.045390 0.033388 -0.115208 -0.074579 0.023340 0.051239 8.271960 7.774573 2.128082 -2.690733 7.732866 -1.463188 9.308442 -0.000014 130 O 7.016255 6.689360 3.955099 -0.799412 47.510797 0.89745483E+03 0.24538664E+05 10.394823 9.251930 -0.325144 1.895804 0.995927 32.117394 90.226677 0.626303 0.357671 -1.139311 0.014916 -0.017899 0.008686 0.024866 -0.020759 -0.009547 -0.006755 0.043947 0.063058 -0.042273 0.014683 0.027590 11.305467 13.650049 -1.893867 1.521673 13.240785 0.148496 7.025567 0.000002 131 O 5.771285 8.678363 4.836111 -0.767403 43.436429 0.69350786E+03 0.17742397E+05 9.777568 8.101104 0.165639 2.070343 0.996918 30.263432 81.691411 0.674648 0.354869 -1.143887 -0.039699 0.019839 0.071649 0.084281 0.000990 0.006787 0.007993 -0.048356 -0.020033 -0.023655 -0.005759 0.029414 11.058175 7.679467 2.702180 1.487082 16.208729 5.080127 9.286329 0.000005 132 O 4.532204 6.560875 4.422073 -0.763271 41.337277 0.65707608E+03 0.16564984E+05 9.372453 7.831059 0.326901 2.123315 0.997916 29.900400 79.803564 0.694183 0.349991 -1.149245 -0.053412 0.012999 0.060855 0.082007 0.011210 -0.001475 0.001583 0.029678 -0.037487 -0.014404 -0.010462 0.024867 10.394942 11.053427 5.604665 -0.908302 13.669150 -1.190300 6.462248 0.000005 133 O -1.531034 9.422974 16.930168 -0.556710 36.960914 0.56883391E+03 0.13849165E+05 8.725626 7.352748 0.287092 2.154868 0.994816 27.312477 71.917944 0.705867 0.356406 -1.142669 0.022900 -0.003622 0.023093 0.032723 -0.006197 0.036214 0.018298 -0.009324 -0.183491 -0.077563 0.038331 0.039232 9.635947 13.356892 -2.169962 3.674807 6.808473 -1.631265 8.742475 -0.000009 134 O 0.601307 9.075961 16.338416 -0.603812 38.675222 0.61521729E+03 0.15283489E+05 8.964420 7.646100 0.321348 2.142049 0.996984 28.437766 75.779248 0.691878 0.356355 -1.142065 -0.014344 -0.024569 0.034860 0.044996 0.027367 -0.058143 0.030934 -0.047816 -0.083772 -0.091003 0.039866 0.051137 9.590662 10.674964 0.754679 -4.449642 5.977275 -1.442155 12.119747 -0.000011 135 O 7.860953 10.024935 6.547088 -0.574312 36.833938 0.56799304E+03 0.13821404E+05 8.684869 7.334804 0.374801 2.170919 0.996766 27.677108 72.821423 0.708650 0.355194 -1.143822 0.003251 -0.023599 0.021785 0.032281 0.011145 0.011960 -0.042249 0.017826 -0.214619 -0.088898 0.037899 0.050999 9.544006 7.535530 -2.444063 2.769903 10.555467 -3.413333 10.541022 0.000010 136 O -0.989213 7.974219 6.235142 -0.578936 37.220629 0.54259041E+03 0.13036276E+05 8.726354 7.106199 0.486246 2.206076 0.998139 27.502333 71.600331 0.730450 0.349007 -1.150340 -0.017761 0.008067 0.025782 0.032330 0.012798 -0.037605 0.055597 0.018186 -0.074983 -0.081966 0.027517 0.054450 9.945439 5.594049 -0.824581 -0.659461 9.276904 4.478843 14.965363 0.000010 137 O -0.530387 6.652939 13.200048 -0.761577 43.657512 0.67779487E+03 0.17171695E+05 9.688833 7.923103 0.404365 2.164305 0.996466 29.264542 77.577426 0.696093 0.347315 -1.154721 0.021884 -0.048730 0.007033 0.053879 0.008994 -0.004410 0.004490 -0.025026 -0.023085 -0.015613 -0.003970 0.019582 11.030162 8.320812 3.044735 -1.067871 16.932916 -3.319490 7.836758 0.000003 138 O 0.821148 8.724901 13.230298 -0.789190 42.707659 0.71208091E+03 0.18304264E+05 9.622118 8.179989 0.180784 2.078689 0.996015 30.248037 81.348372 0.676201 0.352377 -1.148037 0.055738 0.004346 -0.005617 0.056188 0.007812 0.006843 0.002557 0.027319 -0.127204 -0.043073 0.005476 0.037597 10.731004 13.907216 2.610139 2.950131 8.897788 3.038035 9.388009 0.000006 139 O -1.648223 8.833153 13.642445 -0.792394 47.264255 0.75990856E+03 0.19848195E+05 10.243896 8.440074 0.220441 2.083901 0.997139 30.512874 82.643197 0.667089 0.351530 -1.149048 -0.057871 0.016371 -0.004078 0.060280 -0.010267 -0.010887 -0.017342 0.008417 -0.059730 -0.033046 0.011978 0.021068 11.552746 11.206682 -3.354502 -4.329068 10.417177 4.648319 13.034380 0.000007 140 O 3.105236 9.715355 14.873214 -0.759758 48.443521 0.70943229E+03 0.18173492E+05 10.443779 8.135856 0.294879 2.132294 0.994089 29.390687 78.261887 0.683364 0.349886 -1.152967 -0.006939 -0.028688 -0.038096 0.048192 0.003660 0.008631 0.017605 0.000556 -0.076200 -0.033311 0.009616 0.023695 12.518422 20.552681 3.650566 3.336287 8.759519 2.235876 8.243067 0.000002 141 O 5.534998 9.535273 15.251331 -0.776255 46.206569 0.72810405E+03 0.18778701E+05 10.080135 8.236208 0.324243 2.132894 0.996267 29.771754 79.620064 0.679738 0.349376 -1.153059 0.011312 -0.052866 -0.019500 0.057472 -0.006600 0.000365 0.005254 0.027273 -0.012668 -0.015453 -0.001841 0.017293 11.635486 18.945166 -2.040088 -1.711265 8.508528 1.284565 7.452764 -0.000002 142 O 4.430113 1.671328 15.134115 -0.769489 41.346452 0.66046345E+03 0.16641348E+05 9.329365 7.811731 0.430065 2.155612 0.998654 29.762817 78.942011 0.701600 0.346479 -1.154254 -0.048062 0.057876 -0.020344 0.077933 0.010851 -0.010498 -0.007897 -0.029296 -0.065362 -0.026762 -0.004612 0.031374 10.515593 9.927079 4.443908 -1.853898 14.419910 -2.771541 7.199792 0.000003 143 O 8.760951 9.326862 3.304739 -0.605264 39.111403 0.61368072E+03 0.15253231E+05 9.045728 7.656379 0.213964 2.111902 0.995308 28.356159 75.864382 0.687941 0.358208 -1.139280 0.016186 0.036152 -0.034764 0.052702 0.013349 0.066242 -0.020004 -0.011624 -0.170001 -0.098581 0.038345 0.060236 9.795040 7.506939 -1.930516 1.789597 11.609401 -4.312087 10.268780 -0.000005 144 O 7.250785 0.799243 3.176179 -0.557746 32.319160 0.53312713E+03 0.12747276E+05 7.880282 7.057211 0.665986 2.273605 0.997502 27.130112 70.363416 0.731228 0.350321 -1.149748 0.013004 0.008604 -0.028925 0.032860 0.003665 -0.030128 0.045390 0.033388 -0.115208 -0.074579 0.023340 0.051239 8.271960 7.774573 -2.128082 -2.690733 7.732865 1.463188 9.308442 -0.000014 145 O -2.050029 1.630860 14.950728 -0.799412 47.510795 0.89745477E+03 0.24538662E+05 10.394822 9.251929 -0.325143 1.895804 0.995927 32.117393 90.226672 0.626303 0.357671 -1.139311 -0.014916 -0.017899 -0.008685 0.024866 0.020759 -0.009547 0.006755 0.043947 0.063058 -0.042273 0.014683 0.027590 11.305466 13.650049 1.893867 1.521673 13.240784 -0.148496 7.025567 0.000002 146 O -0.805059 3.619863 14.069716 -0.767403 43.436431 0.69350790E+03 0.17742398E+05 9.777569 8.101104 0.165640 2.070343 0.996918 30.263432 81.691413 0.674648 0.354869 -1.143887 0.039699 0.019839 -0.071649 0.084281 -0.000990 0.006787 -0.007993 -0.048356 -0.020033 -0.023655 -0.005759 0.029414 11.058176 7.679467 -2.702180 1.487083 16.208730 -5.080127 9.286329 0.000005 147 O 0.434022 1.502375 14.483754 -0.763271 41.337271 0.65707596E+03 0.16564980E+05 9.372452 7.831058 0.326901 2.123316 0.997916 29.900398 79.803555 0.694183 0.349991 -1.149245 0.053411 0.012999 -0.060855 0.082007 -0.011210 -0.001475 -0.001583 0.029678 -0.037487 -0.014404 -0.010462 0.024866 10.394940 11.053426 -5.604665 -0.908302 13.669148 1.190300 6.462247 0.000005 148 O 6.497260 4.364474 1.975659 -0.556710 36.960917 0.56883397E+03 0.13849167E+05 8.725627 7.352748 0.287092 2.154868 0.994816 27.312478 71.917950 0.705867 0.356406 -1.142668 -0.022900 -0.003622 -0.023093 0.032723 0.006197 0.036214 -0.018298 -0.009324 -0.183491 -0.077563 0.038331 0.039232 9.635948 13.356893 2.169963 3.674808 6.808474 1.631266 8.742476 -0.000009 149 O 4.364919 4.017461 2.567411 -0.603812 38.675221 0.61521727E+03 0.15283489E+05 8.964419 7.646099 0.321348 2.142049 0.996984 28.437766 75.779246 0.691878 0.356355 -1.142065 0.014344 -0.024569 -0.034860 0.044996 -0.027367 -0.058143 -0.030934 -0.047816 -0.083771 -0.091003 0.039866 0.051137 9.590662 10.674964 -0.754679 -4.449642 5.977275 1.442155 12.119747 -0.000011 150 O -2.894727 4.966435 12.358739 -0.574312 36.833947 0.56799319E+03 0.13821409E+05 8.684870 7.334805 0.374801 2.170919 0.996766 27.677112 72.821437 0.708650 0.355194 -1.143822 -0.003251 -0.023599 -0.021785 0.032281 -0.011145 0.011960 0.042249 0.017826 -0.214619 -0.088898 0.037899 0.050999 9.544008 7.535531 2.444064 2.769904 10.555469 3.413334 10.541024 0.000010 151 O 5.955439 2.915719 12.670685 -0.578936 37.220640 0.54259060E+03 0.13036282E+05 8.726356 7.106201 0.486246 2.206076 0.998139 27.502338 71.600348 0.730450 0.349007 -1.150340 0.017761 0.008067 -0.025782 0.032330 -0.012798 -0.037605 -0.055597 0.018187 -0.074983 -0.081966 0.027517 0.054450 9.945441 5.594050 0.824581 -0.659462 9.276905 -4.478844 14.965367 0.000011 152 O 5.496613 1.594439 5.705779 -0.761577 43.657505 0.67779475E+03 0.17171691E+05 9.688831 7.923103 0.404365 2.164305 0.996466 29.264540 77.577417 0.696094 0.347315 -1.154721 -0.021884 -0.048730 -0.007033 0.053879 -0.008994 -0.004410 -0.004490 -0.025026 -0.023084 -0.015613 -0.003970 0.019582 11.030160 8.320811 -3.044735 -1.067871 16.932913 3.319489 7.836757 0.000003 153 O 4.145078 3.666401 5.675529 -0.789190 42.707664 0.71208101E+03 0.18304267E+05 9.622119 8.179990 0.180784 2.078688 0.996015 30.248038 81.348379 0.676201 0.352377 -1.148037 -0.055738 0.004346 0.005617 0.056188 -0.007812 0.006843 -0.002557 0.027319 -0.127205 -0.043073 0.005476 0.037597 10.731006 13.907218 -2.610139 2.950132 8.897789 -3.038036 9.388011 0.000006 154 O 6.614449 3.774653 5.263382 -0.792394 47.264246 0.75990838E+03 0.19848189E+05 10.243895 8.440073 0.220441 2.083901 0.997139 30.512870 82.643184 0.667089 0.351530 -1.149048 0.057871 0.016371 0.004078 0.060280 0.010267 -0.010887 0.017342 0.008417 -0.059730 -0.033046 0.011978 0.021068 11.552745 11.206681 3.354501 -4.329068 10.417176 -4.648319 13.034379 0.000007 155 N 1.793243 2.003166 6.125488 -0.019750 20.937488 0.32893210E+03 0.71388699E+04 6.509085 5.970879 -0.417535 1.965125 0.995853 23.313747 62.279003 0.694355 0.406445 -1.081686 -0.054584 -0.053676 0.013990 0.077822 -0.042594 0.008363 -0.000136 -0.022293 0.060637 -0.054708 0.018975 0.035733 6.786751 6.921764 -0.726400 0.795465 5.804832 -0.608333 7.633657 0.000007 156 N 3.172983 7.061666 12.780339 -0.019750 20.937491 0.32893217E+03 0.71388719E+04 6.509085 5.970880 -0.417535 1.965125 0.995853 23.313749 62.279009 0.694355 0.406445 -1.081686 0.054584 -0.053676 -0.013990 0.077822 0.042594 0.008363 0.000136 -0.022293 0.060637 -0.054708 0.018975 0.035733 6.786751 6.921765 0.726400 0.795465 5.804832 0.608333 7.633657 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000406 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 3612 The rms potential error without charges in kcal/mol is= 5.23708 The rms potential error with partial charges in kcal/mol is= 1.22197 The RRMSE value at monopole order= 0.23333 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19470 The RRMSE value at monopole order with cloud penetration is= 0.22812 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30636 The RRMSE value at dipole order= 0.05850 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27812 The RRMSE value at dipole order with cloud penetration= 0.05311 ****************************************************** 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.