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7.687996 -0.264357 C -3.480120 2.581146 6.522978 -0.411920 C -4.790169 2.754113 17.163479 -0.078252 C -5.419420 1.644890 17.628548 -0.083383 C 3.564628 13.203178 0.417793 0.348030 C 4.340630 13.289731 1.692185 -0.264265 C 3.593597 13.826105 2.857203 -0.411885 C -6.056365 -5.816980 16.442518 -0.078377 C -5.703456 -6.578967 15.375992 -0.083283 C 15.223235 -7.045031 15.893215 0.348331 C 13.883244 -7.706603 15.914602 -0.264357 C 12.928182 -7.243794 14.876966 -0.411920 C 6.653566 5.394948 1.586564 -0.078252 C 7.765929 5.120802 0.858474 -0.083383 C 8.246613 6.696436 2.263062 0.348030 C 8.987691 7.781516 2.975206 -0.264265 C 9.935094 7.324123 4.022221 -0.411885 C 11.852114 -2.233400 11.698023 -0.078304 C 11.016083 -2.154647 12.764550 -0.083355 C 11.259929 -4.242590 12.247326 0.348072 C 11.082851 -5.726470 12.225940 -0.264240 C 11.837556 -6.472625 13.263575 -0.411922 C 10.527435 2.655785 7.793617 -0.078312 C 9.898194 3.613165 8.521706 -0.083389 C 11.223473 4.591538 7.117118 0.348307 C 11.999465 5.651910 6.404975 -0.264341 C 11.252418 6.392649 5.357959 -0.411939 C 9.261343 6.317034 15.576915 -0.078312 C 9.614267 5.774400 16.770074 -0.083389 C 7.564461 6.455362 16.915092 0.348307 C 6.224476 6.804675 17.477340 -0.264341 C 5.269416 5.674652 17.595343 -0.411939 C -8.664007 9.507896 13.294905 -0.078304 C -7.551636 9.014431 13.896362 -0.083355 C -7.070979 9.443003 11.829533 0.348072 C -6.329919 9.517185 10.533755 -0.264240 C -5.382518 10.652623 10.406372 -0.411922 C 4.193312 0.416384 14.845636 -0.078252 C 3.357273 1.300641 14.244179 -0.083383 C 3.601146 1.896704 16.311008 0.348030 C 3.424085 2.620134 17.606786 -0.264265 C 4.178793 3.891832 17.734169 -0.411885 C 2.868602 -5.409545 12.563626 -0.078377 C 2.239345 -5.257702 11.370467 -0.083282 C -4.094128 14.699182 11.225450 0.348331 C -3.318143 13.552257 10.663202 -0.264357 C -4.065191 12.275144 10.545199 -0.411920 C 4.834757 4.071500 3.878892 -0.078304 C 3.722386 3.303891 4.005525 -0.083355 C 3.241729 5.308110 4.667765 0.348072 C 2.500669 6.467383 5.251400 -0.264240 C 1.553268 7.145410 4.331767 -0.411922 C 9.885907 0.499805 5.501288 -0.078312 C 9.532983 -0.804819 5.374656 -0.083389 C 11.582789 -0.589933 4.712415 0.348307 C 12.922774 -0.902203 4.128780 -0.264341 C 13.877834 -1.569399 5.048413 -0.411939 C -6.697852 -2.753790 17.163479 -0.078377 C -6.068595 -1.644558 17.628548 -0.083282 C 0.264878 8.459311 0.417793 0.348331 C -0.511107 8.372781 1.692185 -0.264357 C 0.235941 7.836429 2.857203 -0.411920 C 14.953938 -1.817162 10.977062 -0.078252 C 15.789977 -0.854161 10.511993 -0.083383 C 15.546104 -2.346071 8.962387 0.348030 C 15.723165 -3.106544 7.687996 -0.264265 C 14.968457 -2.581023 6.522978 -0.411885 C -0.363708 2.233620 11.698023 -0.078377 C 0.472337 2.154887 12.764550 -0.083282 C 0.228484 4.242820 12.247326 0.348331 C 0.405562 5.726700 12.225940 -0.264357 C -0.349130 6.472874 13.263575 -0.411920 C 0.960919 -2.655639 7.793617 -0.078252 C 1.590170 -3.613005 8.521706 -0.083383 C -7.393878 17.071077 7.117118 0.348030 C -8.169880 16.010692 6.404975 -0.264265 C -7.422847 15.269933 5.357959 -0.411886 C -5.431666 5.817289 16.442518 -0.078304 C -5.784589 6.579257 15.375992 -0.083355 C -3.734774 7.045330 15.893215 0.348072 C -2.394781 7.706902 15.914602 -0.264240 C -1.439734 7.244074 14.876966 -0.411922 C -2.824045 16.267563 1.586564 -0.078312 C -3.936418 16.541695 0.858474 -0.083389 C -4.417083 14.966088 2.263062 0.348307 C -5.158151 13.881021 2.975206 -0.264341 C -6.105540 14.338434 4.022221 -0.411939 C 8.619815 5.409781 12.563626 -0.078312 C 9.249056 5.257916 11.370467 -0.083389 C 7.923777 6.963510 11.225450 0.348307 C 7.147785 8.110425 10.663202 -0.264341 C 7.894832 9.387535 10.545199 -0.411939 C 7.295136 -0.416105 14.845636 -0.078304 C 8.131167 -1.300373 14.244179 -0.083355 C 7.887321 -1.896397 16.311008 0.348072 C 8.064399 -2.619803 17.606786 -0.264240 C 7.309694 -3.891498 17.734169 -0.411922 C -10.482816 12.154835 13.294905 -0.078252 C -11.595179 12.648312 13.896362 -0.083383 C 10.900637 12.219700 11.829533 0.348030 C 10.159559 12.145494 10.533755 -0.264265 C 9.212156 11.010054 10.406372 -0.411886 C 2.227115 -6.316741 15.576915 -0.078377 C 1.874206 -5.774085 16.770074 -0.083282 C 3.924015 -6.455044 16.915092 0.348331 C 5.264006 -6.804346 17.477340 -0.264357 C 6.219068 -5.674321 17.595343 -0.411920 C 6.056584 11.331119 13.259073 -0.078304 C 5.703661 10.026497 13.385705 -0.083355 C 7.753476 10.241395 14.047946 0.348072 C 9.093469 9.929136 14.631581 -0.264240 C 10.048516 9.261923 13.711948 -0.411922 C 8.664205 -6.759637 14.881469 -0.078312 C 7.551832 -7.527248 14.754836 -0.083389 C 7.071167 -5.523042 14.092596 0.348307 C 6.330099 -4.363780 13.508961 -0.264341 C 5.382710 -3.685735 14.428594 -0.411939 C 11.124542 9.014048 7.783299 -0.078377 C 11.960587 9.977058 8.248368 -0.083282 C 11.716734 8.485178 9.797974 0.348331 C 11.893812 7.724728 11.072365 -0.264357 C 11.139120 8.250271 12.237383 -0.411920 C 12.449169 8.077304 1.596882 -0.078252 C 13.078420 9.186527 1.131813 -0.083383 C 4.094372 -2.371761 18.342568 0.348030 C 3.318370 -2.458314 17.068176 -0.264265 C 4.065403 -2.994688 15.903158 -0.411885 C 13.715365 16.648397 2.317843 -0.078377 C 13.362456 17.410384 3.384369 -0.083283 C -7.564235 17.876448 2.867146 0.348331 C -6.224244 18.538020 2.845759 -0.264357 C -5.269182 18.075211 3.883395 -0.411920 C 1.005434 5.436469 17.173797 -0.078252 C -0.106929 5.710615 17.901887 -0.083383 C -0.587613 4.134981 16.497299 0.348030 C -1.328691 3.049901 15.785155 -0.264265 C -2.276094 3.507294 14.738140 -0.411885 C -4.193114 13.064817 7.062338 -0.078304 C -3.357083 12.986064 5.995811 -0.083355 C -3.600929 15.074007 6.513035 0.348073 C -3.423851 16.557887 6.534421 -0.264240 C -4.178556 17.304042 5.496786 -0.411922 C -2.868435 8.175632 10.966744 -0.078312 C -2.239194 7.218252 10.238655 -0.083389 C -3.564473 6.239879 11.643243 0.348307 C -4.340465 5.179507 12.355386 -0.264341 C -3.593418 4.438768 13.402402 -0.411939 C -1.602343 4.514383 3.183446 -0.078312 C -1.955267 5.057017 1.990287 -0.083389 C 0.094539 4.376055 1.845269 0.348307 C 1.434524 4.026742 1.283021 -0.264341 C 2.389584 5.156765 1.165018 -0.411939 C 16.323007 1.323521 5.465456 -0.078304 C 15.210636 1.816986 4.863999 -0.083355 C 14.729979 1.388414 6.930828 0.348072 C 13.988919 1.314232 8.226606 -0.264240 C 13.041518 0.178794 8.353989 -0.411922 C 3.465688 10.415033 3.914725 -0.078252 C 4.301727 9.530776 4.516182 -0.083383 C 4.057854 8.934713 2.449353 0.348030 C 4.234915 8.211283 1.153575 -0.264265 C 3.480207 6.939585 1.026192 -0.411886 C 4.790398 16.240962 6.196735 -0.078377 C 5.419655 16.089119 7.389894 -0.083282 C 11.753128 -3.867765 7.534911 0.348331 C 10.977143 -2.720840 8.097159 -0.264357 C 11.724191 -1.443727 8.215162 -0.411920 C 2.824243 6.759917 14.881469 -0.078304 C 3.936614 7.527526 14.754836 -0.083355 C 4.417271 5.523307 14.092596 0.348073 C 5.158331 4.364034 13.508961 -0.264240 C 6.105732 3.686007 14.428594 -0.411922 C -2.226907 10.331612 13.259073 -0.078312 C -1.873983 11.636236 13.385705 -0.083389 C -3.923789 11.421350 14.047946 0.348307 C -5.263774 11.733620 14.631581 -0.264341 C -6.218834 12.400816 13.711948 -0.411939 C 14.356852 13.585207 1.596882 -0.078377 C 13.727595 12.475975 1.131813 -0.083282 C 7.394122 2.372106 18.342568 0.348331 C 8.170107 2.458636 17.068176 -0.264357 C 7.423059 2.994988 15.903158 -0.411920 C -7.294938 12.648579 7.783299 -0.078252 C -8.130977 11.685578 8.248368 -0.083383 C -7.887104 13.177488 9.797974 0.348030 C -8.064165 13.937961 11.072365 -0.264265 C -7.309457 13.412440 12.237383 -0.411885 C 8.022708 8.597797 7.062338 -0.078377 C 7.186663 8.676530 5.995811 -0.083282 C 7.430516 6.588597 6.513035 0.348332 C 7.253438 5.104717 6.534421 -0.264357 C 8.008130 4.358543 5.496786 -0.411920 C 6.698081 13.487056 10.966744 -0.078252 C 6.068830 14.444422 10.238655 -0.083383 C 15.052878 -6.239660 11.643243 0.348031 C 15.828880 -5.179275 12.355386 -0.264265 C 15.081847 -4.438516 13.402402 -0.411885 C 13.090666 5.014128 2.317843 -0.078304 C 13.443589 4.252160 3.384369 -0.083355 C 11.393774 3.786087 2.867146 0.348072 C 10.053781 3.124515 2.845759 -0.264240 C 9.098734 3.587343 3.883395 -0.411922 C 10.483045 -5.436146 17.173797 -0.078312 C 11.595418 -5.710278 17.901887 -0.083389 C 12.076083 -4.134671 16.497299 0.348307 C 12.817151 -3.049604 15.785155 -0.264341 C 13.764540 -3.507017 14.738140 -0.411939 C -0.960815 5.421636 6.196735 -0.078312 C -1.590056 5.573501 7.389894 -0.083389 C -0.264777 3.867907 7.534911 0.348307 C 0.511215 2.720992 8.097159 -0.264341 C -0.235832 1.443882 8.215162 -0.411939 C 0.363864 11.247522 3.914725 -0.078304 C -0.472167 12.131790 4.516182 -0.083355 C -0.228321 12.727814 2.449353 0.348073 C -0.405399 13.451220 1.153575 -0.264240 C 0.349306 14.722915 1.026192 -0.411922 C 18.141816 -1.323418 5.465456 -0.078252 C 19.254179 -1.816895 4.863999 -0.083383 C -3.241637 -1.388283 6.930828 0.348030 C -2.500559 -1.314077 8.226606 -0.264265 C -1.553156 -0.178637 8.353989 -0.411885 C 5.431885 17.148158 3.183446 -0.078377 C 5.784794 16.605502 1.990287 -0.083283 C 3.734985 17.286461 1.845269 0.348331 C 2.394994 17.635763 1.283021 -0.264357 C 1.439932 16.505738 1.165018 -0.411920 N 0.290914 -0.642353 5.094376 -0.350052 N 0.876209 1.502664 4.867000 -0.344821 N -0.702530 16.307014 4.285804 -0.350105 N 1.124721 17.573838 4.513180 -0.344884 N -3.293374 2.765635 9.988579 -0.350099 N -4.685302 1.190982 9.228034 -0.344936 N -3.953510 3.232538 18.151962 -0.350042 N 2.684622 12.226414 0.152147 -0.344797 N -7.367863 -6.098047 16.769511 -0.350097 N 16.193909 -7.367485 15.025548 -0.344935 N 6.956253 6.389372 2.495128 -0.350045 N 8.783488 5.952862 1.284334 -0.344797 N 12.024277 -3.563588 11.371030 -0.350053 N 10.632373 -3.434896 13.114993 -0.344822 N 11.364082 3.272616 6.885052 -0.350103 N 10.343480 4.849872 8.095846 -0.344884 N 7.949846 6.740753 15.656834 -0.350104 N 8.535144 5.865174 17.628173 -0.344886 N -8.361337 9.797511 11.979429 -0.350053 N -6.534089 8.967198 12.962847 -0.344821 N 4.365493 0.798306 16.161113 -0.350043 N 2.973575 2.244268 15.177695 -0.344798 N 3.705249 -6.504801 12.483707 -0.350098 N -4.974130 15.417612 10.512368 -0.344937 N 4.532087 5.355547 4.285804 -0.350055 N 2.704839 4.088727 4.513180 -0.344821 N 11.197404 0.642449 5.094376 -0.350103 N 10.612106 -1.502572 4.867000 -0.344884 N -7.534499 -3.232196 18.151962 -0.350097 N 1.144880 9.436070 0.152147 -0.344935 N 14.781757 -2.765447 9.988579 -0.350044 N 16.173675 -1.190808 9.228034 -0.344797 N -0.535876 3.563802 11.371030 -0.350099 N 0.856052 3.435143 13.114993 -0.344937 N 0.124260 -3.272486 6.885052 -0.350043 N -6.513872 16.812761 8.095846 -0.344798 N -4.120164 6.098363 16.769511 -0.350052 N -4.705459 7.367768 15.025548 -0.344821 N -3.126720 15.273156 2.495128 -0.350105 N -4.953971 15.709643 1.284334 -0.344886 N 7.783168 6.505036 12.483707 -0.350104 N 8.803770 6.245067 10.512368 -0.344884 N 7.122973 -0.798002 16.161113 -0.350053 N 8.514877 -2.243982 15.177695 -0.344821 N -10.785503 11.865195 11.979429 -0.350043 N 10.363762 12.695527 12.962847 -0.344796 N 3.538613 -6.740459 15.656834 -0.350098 N 2.953341 -5.864843 17.628173 -0.344936 N 7.368086 11.473770 13.665985 -0.350052 N 6.782791 9.328753 13.893361 -0.344822 N 8.361530 -5.475597 14.474557 -0.350104 N 6.534279 -6.742421 14.247181 -0.344884 N 10.952374 8.065782 8.771782 -0.350099 N 12.344302 9.640435 9.532327 -0.344936 N 11.612510 7.598879 0.608399 -0.350043 N 4.974378 -1.394997 18.608214 -0.344797 N 15.026863 16.929464 1.990850 -0.350100 N -8.534909 18.198902 3.734813 -0.344936 N 0.702747 4.442045 16.265233 -0.350044 N -1.124488 4.878555 17.476027 -0.344796 N -4.365277 14.395005 7.389331 -0.350054 N -2.973373 14.266313 5.645368 -0.344823 N -3.705082 7.558801 11.875309 -0.350103 N -2.684480 5.981545 10.664515 -0.344884 N -0.290846 4.090664 3.103527 -0.350103 N -0.876144 4.966243 1.132188 -0.344883 N 16.020337 1.033906 6.780932 -0.350053 N 14.193089 1.864219 5.797514 -0.344821 N 3.293507 10.033111 2.599248 -0.350042 N 4.685425 8.587149 3.582666 -0.344799 N 3.953751 17.336218 6.276654 -0.350099 N 12.633130 -4.586195 8.247993 -0.344936 N 3.126913 5.475870 14.474557 -0.350054 N 4.954161 6.742690 14.247181 -0.344822 N -3.538404 10.188968 13.665985 -0.350104 N -2.953106 12.333989 13.893361 -0.344884 N 15.193499 14.063613 0.608399 -0.350100 N 6.514120 1.395347 18.608214 -0.344936 N -7.122757 13.596864 8.771782 -0.350044 N -8.514675 12.022225 9.532327 -0.344797 N 8.194876 7.267615 7.389331 -0.350099 N 6.802948 7.396274 5.645368 -0.344938 N 7.534740 14.103903 11.875309 -0.350042 N 14.172872 -5.981344 10.664515 -0.344798 N 11.779164 4.733054 1.990850 -0.350053 N 12.364459 3.463649 3.734813 -0.344821 N 10.785720 -4.441739 16.265233 -0.350104 N 12.612971 -4.878226 17.476027 -0.344883 N -0.124168 4.326381 6.276654 -0.350103 N -1.144770 4.586350 8.247993 -0.344884 N 0.536027 11.629419 2.599248 -0.350052 N -0.855877 13.075399 3.582666 -0.344823 N 18.444503 -1.033778 6.780932 -0.350043 N -2.704762 -1.864110 5.797514 -0.344796 N 4.120387 17.571876 3.103527 -0.350099 N 4.705659 16.696260 1.132188 -0.344935 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 -0.802006 -2.314369 5.371467 0.642402 109.232594 0.21822290E+04 0.71794030E+05 18.102747 14.870519 0.685656 2.046392 0.994467 49.840415 136.046798 0.489931 0.380000 -1.164634 0.004415 0.001575 0.002720 0.005419 0.001174 0.021808 0.023866 0.030412 -0.039982 -0.039118 0.003331 0.035787 22.329329 21.004543 -6.192329 -1.798448 27.807051 4.283606 18.176393 -0.000001 2 Zn -1.914625 14.719260 4.008714 0.642340 109.240748 0.21823999E+04 0.71801176E+05 18.103666 14.871103 0.685479 2.046336 0.994464 49.841996 136.053298 0.489920 0.380000 -1.164632 0.000000 0.004689 -0.002707 0.005414 -0.008666 -0.015010 -0.028204 -0.025194 -0.039940 -0.038752 0.003215 0.035537 22.330720 30.944882 -2.678887 -4.639919 17.868726 0.268324 18.178554 -0.000001 3 Zn -1.914625 4.235543 10.061557 0.642365 109.224431 0.21820175E+04 0.71784395E+05 18.101000 14.869108 0.685456 2.046335 0.994468 49.839809 136.036816 0.489995 0.379964 -1.164676 0.000000 -0.004685 0.002705 0.005409 -0.002959 -0.005125 -0.014200 -0.065603 0.032810 -0.039107 0.003575 0.035531 22.327181 16.364437 -0.101926 -0.176541 21.509862 6.579668 29.107243 -0.000001 4 Zn -3.027244 5.022400 18.078985 0.642400 109.232609 0.21822302E+04 0.71794083E+05 18.102755 14.870528 0.685654 2.046392 0.994467 49.840414 136.046835 0.489931 0.380000 -1.164634 -0.004415 -0.001568 -0.002724 0.005419 0.018299 0.011921 0.009862 0.054669 0.032788 -0.039118 0.003331 0.035787 22.329336 21.004545 1.538593 -6.261949 16.874305 -2.028271 29.109159 -0.000001 5 Zn -8.460765 -5.022060 18.078985 0.642362 109.224487 0.21820196E+04 0.71784494E+05 18.101019 14.869127 0.685449 2.046333 0.994468 49.839810 136.036911 0.489994 0.379965 -1.164676 0.004417 0.001561 -0.002705 0.005409 0.018315 -0.011679 -0.009565 0.054744 0.032810 -0.039106 0.003575 0.035531 22.327203 21.002236 1.537751 6.262231 16.872081 2.026748 29.107293 -0.000001 6 Zn 5.744178 6.943296 4.008714 0.642410 109.232474 0.21822255E+04 0.71793862E+05 18.102704 14.870482 0.685672 2.046398 0.994467 49.840422 136.046619 0.489933 0.379998 -1.164636 -0.000013 -0.004687 -0.002720 0.005419 -0.008644 0.015232 0.028517 -0.025131 -0.039982 -0.039118 0.003331 0.035787 22.329277 30.943235 -2.678469 4.638100 17.868245 -0.267748 18.176350 -0.000001 7 Zn 13.403009 -4.235354 10.061557 0.642404 109.232567 0.21822282E+04 0.71793989E+05 18.102736 14.870510 0.685660 2.046394 0.994467 49.840419 136.046765 0.489931 0.379999 -1.164635 0.000007 0.004685 0.002724 0.005419 -0.002948 0.005324 0.014527 -0.065525 0.032788 -0.039118 0.003331 0.035787 22.329316 16.366142 -0.101305 0.175011 21.512686 -6.579915 29.109121 -0.000001 8 Zn 12.290328 2.314470 5.371467 0.642332 109.240867 0.21824032E+04 0.71801334E+05 18.103707 14.871138 0.685464 2.046331 0.994464 49.841994 136.053486 0.489919 0.380001 -1.164631 -0.004421 -0.001563 0.002707 0.005414 0.001177 -0.021588 -0.023552 0.030488 -0.039940 -0.038751 0.003215 0.035537 22.330770 21.005424 -6.193015 1.799605 27.808298 -4.285126 18.178588 -0.000001 9 Zn 6.856922 7.336781 14.070271 0.642336 109.240796 0.21824011E+04 0.71801239E+05 18.103686 14.871119 0.685472 2.046334 0.994464 49.841993 136.053386 0.489920 0.380000 -1.164632 0.004421 -0.003126 0.000000 0.005414 -0.019285 -0.009774 -0.013823 0.013636 -0.090497 -0.038752 0.003215 0.035537 22.330744 21.005403 4.654961 -4.463536 24.296892 -6.312369 21.689937 -0.000001 10 Zn -9.573428 10.831342 10.742933 0.642403 109.232573 0.21822292E+04 0.71794031E+05 18.102740 14.870516 0.685659 2.046393 0.994467 49.840419 136.046781 0.489931 0.379999 -1.164634 0.000013 0.000012 0.005419 0.005419 0.017513 0.000129 0.000162 0.023982 0.107357 -0.039118 0.003331 0.035787 22.329319 30.943296 5.355967 -0.000633 18.331237 -0.000467 17.713426 -0.000001 11 Zn 5.744241 0.000164 17.397608 0.642403 109.232566 0.21822281E+04 0.71793990E+05 18.102740 14.870513 0.685658 2.046393 0.994467 49.840415 136.046772 0.489931 0.379999 -1.164634 -0.000007 -0.000016 -0.005419 0.005419 0.006084 0.000109 0.000176 -0.040668 0.107357 -0.039118 0.003331 0.035787 22.329320 16.366146 0.202216 -0.000221 32.908391 -0.000742 17.713423 -0.000001 12 Zn 4.631515 -7.336517 14.070271 0.642365 109.224439 0.21820178E+04 0.71784410E+05 18.101002 14.869111 0.685455 2.046335 0.994468 49.839811 136.036834 0.489995 0.379964 -1.164676 -0.004417 0.003123 0.000000 0.005409 -0.019272 0.010022 0.014173 0.013627 -0.090540 -0.039107 0.003575 0.035531 22.327184 21.002218 4.654412 4.462800 24.293361 6.311341 21.685972 -0.000001 13 Zn 8.461006 13.145786 13.388894 0.642400 109.232615 0.21822298E+04 0.71794068E+05 18.102755 14.870527 0.685653 2.046392 0.994467 49.840415 136.046838 0.489931 0.380000 -1.164634 -0.004415 -0.001575 -0.002720 0.005419 0.001174 0.021808 0.023866 0.030412 -0.039982 -0.039118 0.003331 0.035787 22.329338 21.004552 -6.192331 -1.798448 27.807063 4.283606 18.176398 -0.000001 14 Zn 9.573625 -3.887843 14.751647 0.642335 109.240838 0.21824028E+04 0.71801313E+05 18.103696 14.871130 0.685469 2.046333 0.994464 49.841998 136.053442 0.489919 0.380001 -1.164631 0.000000 -0.004689 0.002707 0.005414 -0.008666 -0.015009 -0.028204 -0.025193 -0.039940 -0.038752 0.003215 0.035537 22.330755 30.944934 -2.678891 -4.639930 17.868751 0.268325 18.178580 -0.000001 15 Zn 9.573625 6.595874 8.698804 0.642365 109.224453 0.21820180E+04 0.71784418E+05 18.101004 14.869111 0.685454 2.046335 0.994468 49.839812 136.036839 0.489995 0.379964 -1.164676 0.000000 0.004684 -0.002705 0.005409 -0.002959 -0.005125 -0.014200 -0.065603 0.032810 -0.039107 0.003575 0.035531 22.327187 16.364441 -0.101925 -0.176540 21.509866 6.579670 29.107253 -0.000001 16 Zn 10.686244 5.809017 0.681376 0.642403 109.232573 0.21822290E+04 0.71794024E+05 18.102741 14.870516 0.685658 2.046393 0.994467 49.840415 136.046774 0.489931 0.380000 -1.164634 0.004415 0.001568 0.002724 0.005419 0.018300 0.011921 0.009862 0.054669 0.032788 -0.039118 0.003331 0.035787 22.329321 21.004532 1.538592 -6.261945 16.874295 -2.028269 29.109136 -0.000001 17 Zn 16.119765 15.853477 0.681376 0.642371 109.224356 0.21820152E+04 0.71784283E+05 18.100970 14.869083 0.685467 2.046339 0.994468 49.839813 136.036685 0.489996 0.379963 -1.164677 -0.004417 -0.001561 0.002705 0.005409 0.018315 -0.011680 -0.009565 0.054744 0.032810 -0.039107 0.003575 0.035531 22.327147 21.002186 1.537746 6.262211 16.872041 2.026741 29.107214 -0.000001 18 Zn 1.914822 3.888121 14.751647 0.642405 109.232544 0.21822278E+04 0.71793969E+05 18.102729 14.870504 0.685663 2.046395 0.994467 49.840421 136.046734 0.489932 0.379999 -1.164635 0.000013 0.004687 0.002720 0.005419 -0.008644 0.015232 0.028516 -0.025131 -0.039982 -0.039118 0.003331 0.035787 22.329307 30.943280 -2.678474 4.638109 17.868267 -0.267750 18.176373 -0.000001 19 Zn -5.744009 15.066771 8.698804 0.642405 109.232556 0.21822277E+04 0.71793966E+05 18.102731 14.870505 0.685663 2.046395 0.994467 49.840420 136.046740 0.489932 0.379999 -1.164635 -0.000007 -0.004685 -0.002724 0.005419 -0.002948 0.005324 0.014527 -0.065525 0.032788 -0.039118 0.003331 0.035787 22.329311 16.366137 -0.101304 0.175009 21.512680 -6.579913 29.109115 -0.000001 20 Zn -4.631328 8.516947 13.388894 0.642334 109.240846 0.21824025E+04 0.71801305E+05 18.103701 14.871132 0.685467 2.046332 0.994464 49.841994 136.053455 0.489919 0.380001 -1.164631 0.004421 0.001563 -0.002707 0.005414 0.001177 -0.021588 -0.023552 0.030488 -0.039940 -0.038752 0.003215 0.035537 22.330762 21.005417 -6.193012 1.799604 27.808287 -4.285124 18.178581 -0.000001 21 Zn 0.802078 3.494636 4.690090 0.642333 109.240847 0.21824028E+04 0.71801317E+05 18.103703 14.871134 0.685466 2.046332 0.994464 49.841994 136.053469 0.489919 0.380001 -1.164631 -0.004421 0.003126 -0.000000 0.005414 -0.019284 -0.009774 -0.013823 0.013636 -0.090496 -0.038751 0.003215 0.035537 22.330764 21.005422 4.654969 -4.463542 24.296916 -6.312375 21.689954 -0.000001 22 Zn 17.232428 0.000075 8.017428 0.642403 109.232568 0.21822291E+04 0.71794026E+05 18.102739 14.870515 0.685660 2.046394 0.994467 49.840419 136.046774 0.489931 0.379999 -1.164634 -0.000013 -0.000012 -0.005419 0.005419 0.017513 0.000129 0.000162 0.023982 0.107357 -0.039118 0.003331 0.035787 22.329317 30.943293 5.355965 -0.000633 18.331234 -0.000467 17.713425 -0.000001 23 Zn 1.914759 10.831253 1.362753 0.642400 109.232621 0.21822299E+04 0.71794074E+05 18.102758 14.870529 0.685652 2.046391 0.994467 49.840417 136.046862 0.489930 0.380000 -1.164634 0.000007 0.000016 0.005419 0.005419 0.006084 0.000109 0.000176 -0.040668 0.107357 -0.039118 0.003331 0.035787 22.329341 16.366161 0.202212 -0.000222 32.908424 -0.000742 17.713439 -0.000001 24 Zn 3.027485 18.167934 4.690090 0.642366 109.224411 0.21820171E+04 0.71784378E+05 18.100996 14.869106 0.685456 2.046335 0.994468 49.839808 136.036801 0.489995 0.379964 -1.164677 0.004417 -0.003123 -0.000000 0.005409 -0.019272 0.010022 0.014173 0.013627 -0.090540 -0.039106 0.003575 0.035531 22.327176 21.002214 4.654411 4.462797 24.293352 6.311338 21.685963 -0.000001 25 H 2.164420 -1.198964 5.817588 0.105256 1.296439 0.91692514E+01 0.92615285E+02 1.916051 1.733488 -1.140590 2.326480 0.996012 3.636168 10.136846 0.493422 1.228963 -0.720192 0.031427 -0.029321 0.012696 0.044817 -0.000491 0.013842 -0.001072 0.013836 -0.068019 -0.026940 0.004409 0.022531 2.043332 1.834770 -0.628339 0.118141 2.737526 -0.270928 1.557700 -0.000001 26 H 2.801643 1.174159 5.598092 0.104703 1.440049 0.10616346E+02 0.11005603E+03 1.981914 1.815263 -1.163446 2.314279 0.996305 3.569442 9.736705 0.507612 1.163953 -0.737852 0.042319 0.012616 0.014144 0.046370 -0.004618 0.017580 -0.006610 0.008984 -0.059248 -0.027758 0.003443 0.024315 2.054240 2.575460 0.615158 0.076839 2.056591 -0.007524 1.530668 -0.000002 27 H -1.306569 1.469831 3.352477 0.119282 1.158815 0.87130573E+01 0.86342645E+02 1.749190 1.663735 -0.945830 2.418872 0.997802 3.417710 9.243872 0.518827 1.191321 -0.730431 -0.003033 0.020468 -0.018549 0.027788 -0.003428 -0.003390 -0.003961 0.007197 0.026191 -0.010611 0.000347 0.010265 1.804360 1.456047 0.122400 -0.186637 1.885965 -0.530657 2.071067 -0.000001 28 H -1.833499 0.074771 3.817733 0.112666 1.218766 0.95019187E+01 0.96468890E+02 1.819004 1.746466 -1.045023 2.367843 0.996197 3.590296 9.911483 0.501176 1.203761 -0.726675 -0.017399 -0.018461 -0.003847 0.025658 -0.000899 0.002662 0.006692 -0.002249 -0.003839 -0.007609 0.000376 0.007233 1.846828 1.659343 0.294876 0.040289 2.311316 0.241823 1.569826 -0.000000 29 H -3.233522 1.730875 4.581280 0.145243 1.061023 0.83611973E+01 0.82737562E+02 1.719125 1.690750 -0.843374 2.492835 0.998611 3.346135 9.309881 0.482781 1.282099 -0.710805 -0.017239 0.002957 -0.011206 0.020773 -0.005052 0.003491 0.001026 0.014219 0.007406 -0.010295 0.001355 0.008940 1.733978 2.081234 -0.112654 0.185278 1.404098 0.007928 1.716602 0.000001 30 H -2.012696 2.420833 5.348579 0.136990 0.881640 0.66611443E+01 0.64057031E+02 1.662067 1.616034 -1.541626 2.154377 0.991086 3.950590 11.882648 0.433216 1.470224 -0.667762 0.006591 0.019949 0.010897 0.023667 0.000189 -0.000582 0.002415 -0.010051 0.000920 -0.005261 -0.000652 0.005913 1.703252 1.604257 0.220655 -0.210049 1.862283 0.159213 1.643215 0.000001 31 H -2.550349 0.991113 5.825092 0.139309 0.801904 0.60393138E+01 0.56727922E+02 1.571764 1.550855 -1.372583 2.242366 0.991691 3.800683 11.334921 0.436627 1.493433 -0.664492 -0.004672 -0.012125 0.022376 0.025875 0.000615 -0.000739 -0.002640 0.001544 0.023265 -0.005285 -0.003071 0.008356 1.593666 1.437278 -0.045856 -0.220407 1.643970 -0.203867 1.699749 0.000001 32 H -1.851813 17.887827 3.562593 0.105257 1.296187 0.91671905E+01 0.92590276E+02 1.915881 1.733352 -1.140443 2.326544 0.996017 3.636097 10.136780 0.493410 1.229047 -0.720172 -0.038123 0.019849 -0.012703 0.044818 -0.004730 0.005638 -0.012671 -0.010142 -0.068033 -0.026936 0.004413 0.022522 2.043133 3.031788 -0.204986 0.294743 1.540038 -0.021077 1.557574 -0.000002 33 H 0.173189 19.279644 3.782089 0.104706 1.438847 0.10606069E+02 0.10992597E+03 1.980888 1.814417 -1.163581 2.314217 0.996300 3.569573 9.736918 0.507702 1.163995 -0.737825 -0.002218 0.044089 -0.014150 0.046357 -0.006406 0.012111 -0.014349 -0.001193 -0.059264 -0.027760 0.003453 0.024306 2.053129 1.726767 0.315102 0.032667 2.902608 -0.069890 1.530013 -0.000002 34 H 1.821370 15.504977 6.027704 0.119289 1.158902 0.87138348E+01 0.86351096E+02 1.749161 1.663716 -0.945786 2.418886 0.997805 3.417782 9.243694 0.518880 1.191188 -0.730461 0.020310 0.003963 0.018546 0.027788 -0.004924 0.002610 0.004540 -0.001283 0.026184 -0.010617 0.000341 0.010276 1.804327 1.761231 0.230295 0.438072 1.580726 0.352836 2.071023 -0.000000 35 H 0.681729 14.543159 5.562447 0.112683 1.218344 0.94979910E+01 0.96420484E+02 1.818672 1.746172 -1.045307 2.367736 0.996193 3.590159 9.911149 0.501182 1.203853 -0.726650 -0.011601 -0.022561 0.003849 0.025659 0.000008 -0.005411 -0.004722 0.002885 -0.003818 -0.007585 0.000369 0.007216 1.846482 2.053139 0.434093 -0.214511 1.916728 -0.118547 1.569579 -0.000000 36 H 2.709780 13.775217 4.798900 0.145235 1.061744 0.83683224E+01 0.82824550E+02 1.719857 1.691437 -0.843244 2.492880 0.998609 3.346475 9.311330 0.482704 1.282049 -0.710822 0.008543 -0.015261 0.011207 0.020772 -0.008394 0.000213 -0.003609 -0.004702 0.007398 -0.010280 0.001352 0.008928 1.734729 1.550767 -0.300634 0.054332 1.936083 -0.177436 1.717337 0.000000 37 H 2.953331 15.156193 4.031602 0.136983 0.881705 0.66616814E+01 0.64062671E+02 1.662055 1.616020 -1.541779 2.154299 0.991084 3.950612 11.882264 0.433255 1.470081 -0.667787 0.016612 0.012867 -0.010890 0.023666 0.003305 -0.002450 -0.000225 0.007574 0.000943 -0.005268 -0.000619 0.005887 1.703238 1.694892 0.252734 -0.220115 1.771627 0.144937 1.643196 0.000000 38 H 1.784586 14.172712 3.555088 0.139321 0.801906 0.60392969E+01 0.56727715E+02 1.571767 1.550852 -1.372611 2.242359 0.991691 3.800656 11.334830 0.436628 1.493433 -0.664492 -0.009875 -0.008449 -0.022374 0.025875 -0.000006 0.002263 0.001604 -0.001975 0.023268 -0.005295 -0.003076 0.008371 1.593671 1.649834 0.029300 0.118774 1.431409 0.275759 1.699769 0.000001 39 H -3.064979 1.836007 11.839664 0.105242 1.296703 0.91714976E+01 0.92644731E+02 1.916436 1.733796 -1.140533 2.326515 0.996013 3.636355 10.138125 0.493331 1.229099 -0.720164 0.013730 -0.002598 0.042601 0.044835 0.012372 0.006062 -0.012056 -0.023809 0.042362 -0.026948 0.004431 0.022517 2.043770 1.797808 0.186131 0.573291 1.604746 0.372610 2.728756 -0.000001 40 H -4.575314 0.080255 10.989819 0.104680 1.439609 0.10612722E+02 0.11001180E+03 1.981608 1.815009 -1.163584 2.314200 0.996304 3.569982 9.738678 0.507612 1.164024 -0.737823 -0.008506 -0.036527 0.027268 0.046370 0.009634 0.013287 -0.012688 -0.016885 0.047216 -0.027773 0.003451 0.024322 2.053913 1.920653 0.589985 -0.204781 2.418832 -0.405773 1.822255 -0.000002 41 H -5.178841 3.116218 7.464748 0.119281 1.158922 0.87140405E+01 0.86353810E+02 1.749196 1.663747 -0.945944 2.418811 0.997800 3.417835 9.243932 0.518869 1.191204 -0.730457 -0.023784 -0.001510 -0.014303 0.027794 -0.006520 -0.001686 -0.001551 0.015643 0.000231 -0.010610 0.000354 0.010256 1.804364 2.510145 0.079919 0.219167 1.418979 0.043260 1.483969 -0.000001 42 H -3.965676 4.026046 7.839955 0.112685 1.218300 0.94975548E+01 0.96415080E+02 1.818613 1.746114 -1.045299 2.367737 0.996192 3.590326 9.911604 0.501197 1.203829 -0.726653 0.011359 0.022731 -0.003548 0.025658 -0.001645 -0.000585 0.002096 -0.013662 0.003368 -0.007601 0.000377 0.007224 1.846423 1.628814 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8.045782 6.252741 -0.030404 2.026224 0.999538 24.277893 68.743374 0.616678 0.451984 -1.036705 -0.009952 -0.003480 -0.017769 0.020661 -0.018836 0.004375 0.024130 0.023071 0.092890 -0.044786 0.004959 0.039827 9.259273 6.566891 2.504887 1.605833 8.602432 -1.464103 12.608496 0.000032 379 C 4.340630 13.289731 1.692185 -0.264265 27.775284 0.42011092E+03 0.98479291E+04 8.022156 6.801803 -0.169749 1.923151 0.999038 30.345787 88.730637 0.632717 0.412967 -1.060424 -0.070140 0.038632 0.071635 0.107441 -0.007005 -0.004800 0.011156 0.015589 0.043275 -0.020098 -0.000459 0.020558 8.721261 7.036374 -0.260050 -0.643629 8.064840 0.996489 11.062570 -0.000002 380 C 3.593597 13.826105 2.857203 -0.411885 28.926570 0.46129598E+03 0.11096941E+05 8.238265 7.043502 -0.232871 1.890113 0.997408 32.365119 96.656273 0.631326 0.403301 -1.064051 0.046787 -0.027543 -0.062219 0.082577 -0.032458 -0.034344 0.024260 0.038972 0.034322 -0.044118 -0.020832 0.064950 9.202775 7.845129 -1.439350 -3.024302 8.511242 2.881342 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0.95053217E+04 8.619122 6.681133 0.229037 2.031478 0.999912 29.561432 84.954615 0.645860 0.408664 -1.067202 0.012634 0.087058 -0.018733 0.089942 0.027661 -0.047773 -0.021321 -0.040754 -0.040651 -0.061614 -0.003945 0.065559 9.904173 7.973876 -1.992940 -4.373682 11.455647 1.931372 10.282997 0.000004 398 C 11.223473 4.591538 7.117118 0.348307 26.455941 0.32430459E+03 0.71262134E+04 8.045343 6.252458 -0.030484 2.026175 0.999538 24.274858 68.735983 0.616624 0.452043 -1.036659 -0.009957 -0.013667 0.011901 0.020678 0.013198 0.014127 -0.037046 0.000345 0.025102 -0.044661 0.004932 0.039729 9.258729 6.566460 0.138431 -2.971888 12.874506 -1.002546 8.335220 0.000024 399 C 11.999465 5.651910 6.404975 -0.264341 27.772532 0.42005162E+03 0.98463262E+04 8.021693 6.801262 -0.169520 1.923219 0.999040 30.346847 88.736740 0.632742 0.412960 -1.060414 -0.070127 0.042796 -0.069346 0.107509 -0.000710 0.008598 -0.018122 0.003157 0.006021 -0.019934 -0.000537 0.020471 8.720819 7.035888 -0.427234 0.547169 9.449665 -1.795450 9.676903 -0.000000 400 C 11.252418 6.392649 5.357959 -0.411939 28.925814 0.46127953E+03 0.11096517E+05 8.238135 7.043341 -0.232788 1.890122 0.997409 32.366431 96.662073 0.631334 0.403297 -1.064047 0.046811 -0.040073 0.054917 0.082541 -0.013544 0.045461 -0.027687 0.032512 0.014886 -0.043969 -0.021021 0.064990 9.202642 7.845230 -1.899044 2.758696 8.071024 -2.627308 11.691672 -0.000012 401 C 9.261343 6.317034 15.576915 -0.078312 32.519284 0.41659682E+03 0.97129085E+04 8.860476 6.777364 0.277732 2.052884 0.999802 29.449591 84.955469 0.635383 0.413463 -1.063616 -0.081193 0.039433 -0.010554 0.090877 -0.024780 -0.030114 -0.016011 0.075346 -0.017557 -0.055303 -0.002818 0.058121 10.521695 8.872405 -0.087731 -1.830886 6.605309 -4.328362 16.087371 -0.000008 402 C 9.614267 5.774400 16.770074 -0.083389 31.658647 0.40960501E+03 0.95053181E+04 8.619120 6.681133 0.229036 2.031477 0.999912 29.561430 84.954608 0.645860 0.408664 -1.067202 -0.060545 -0.008005 0.066029 0.089942 -0.033920 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-7.070979 9.443003 11.829533 0.348072 26.460023 0.32436275E+03 0.71277781E+04 8.045838 6.252771 -0.030546 2.026182 0.999538 24.277524 68.743878 0.616648 0.452007 -1.036684 -0.009535 -0.003337 0.018041 0.020677 0.029404 -0.028552 -0.001202 -0.020814 0.013603 -0.044785 0.005051 0.039733 9.259372 12.087335 -1.084550 -1.787412 5.374333 -1.992898 10.316447 0.000026 409 C -6.329919 9.517185 10.533755 -0.264240 27.770355 0.42000723E+03 0.98450699E+04 8.021377 6.800971 -0.169743 1.923164 0.999039 30.345570 88.733349 0.632743 0.412968 -1.060404 0.063666 0.085964 0.010283 0.107466 0.018190 -0.008583 0.000184 -0.004858 -0.003741 -0.020120 -0.000334 0.020453 8.720473 9.449580 1.410531 -1.306432 8.944495 -1.184880 7.767343 -0.000001 410 C -5.382518 10.652623 10.406372 -0.411922 28.927025 0.46130584E+03 0.11097297E+05 8.238546 7.043712 -0.232627 1.890180 0.997410 32.365673 96.660141 0.631295 0.403316 -1.064035 -0.053399 -0.062955 0.000828 0.082556 0.046282 -0.002596 0.015508 -0.039623 -0.079240 -0.044103 -0.020916 0.065019 9.203145 9.240273 3.645082 -0.480486 11.932704 -1.309117 6.436457 -0.000011 411 C 4.193312 0.416384 14.845636 -0.078252 32.517725 0.41655689E+03 0.97116472E+04 8.859897 6.776776 0.277826 2.052930 0.999802 29.447927 84.946437 0.635454 0.413431 -1.063647 0.017092 0.005873 0.089076 0.090891 -0.022928 0.003220 0.031245 -0.048615 0.116940 -0.055440 -0.002899 0.058340 10.521192 8.822164 -5.682900 1.420583 14.542202 0.268240 8.199210 -0.000009 412 C 3.357273 1.300641 14.244179 -0.083383 31.654328 0.40947795E+03 0.95018054E+04 8.618349 6.679903 0.228857 2.031420 0.999912 29.562432 84.960023 0.645936 0.408640 -1.067198 -0.029921 0.071996 0.044844 0.089942 -0.028870 0.005112 0.035588 -0.028641 0.144379 -0.061684 -0.004010 0.065694 9.903515 8.765662 -3.867343 3.615361 10.028207 -0.879588 10.916676 0.000004 413 C 3.601146 1.896704 16.311008 0.348030 26.460999 0.32437655E+03 0.71281050E+04 8.045787 6.252743 -0.030402 2.026224 0.999538 24.277916 68.743462 0.616678 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0.41657644E+03 0.97121149E+04 8.859468 6.776479 0.277657 2.052842 0.999802 29.449934 84.949363 0.635539 0.413376 -1.063694 0.064258 -0.063393 0.010612 0.090887 -0.042922 0.005144 0.033919 -0.027509 -0.017558 -0.055443 -0.002752 0.058195 10.520597 6.911504 -0.780544 3.470172 8.564457 3.168815 16.085831 -0.000010 417 C 2.239345 -5.257702 11.370467 -0.083282 31.654039 0.40951643E+03 0.95026698E+04 8.617916 6.680072 0.229082 2.031509 0.999912 29.559431 84.943915 0.645966 0.408622 -1.067238 0.012662 -0.059761 -0.065969 0.089909 -0.055203 0.000065 0.028412 -0.028654 -0.004402 -0.061723 -0.003840 0.065563 9.902887 7.972863 -2.791116 3.912296 8.902525 -0.458083 12.833274 0.000005 418 C -4.094128 14.699182 11.225450 0.348331 26.455238 0.32429734E+03 0.71258647E+04 8.044521 6.251914 -0.030590 2.026138 0.999538 24.274163 68.728384 0.616734 0.451974 -1.036720 -0.009976 0.017144 0.005868 0.020686 0.005630 -0.018409 0.013116 -0.041248 -0.099828 -0.044638 0.004882 0.039756 9.257720 6.565791 -2.642560 1.365901 10.337125 2.466565 10.870245 0.000028 419 C -3.318143 13.552257 10.663202 -0.264357 27.773535 0.42007302E+03 0.98469398E+04 8.021850 6.801433 -0.169730 1.923150 0.999039 30.347630 88.739146 0.632736 0.412959 -1.060416 -0.070104 -0.081454 -0.002400 0.107495 0.007807 -0.003556 0.007276 -0.015985 -0.051348 -0.019953 -0.000585 0.020538 8.720977 7.036104 0.687605 0.096456 11.175004 0.799238 7.951822 -0.000002 420 C -4.065191 12.275144 10.545199 -0.411920 28.925956 0.46128092E+03 0.11096439E+05 8.237963 7.043212 -0.232583 1.890196 0.997410 32.364781 96.653279 0.631365 0.403281 -1.064069 0.046797 0.067618 0.007263 0.082552 0.046143 -0.010828 0.003863 -0.009276 -0.110365 -0.044007 -0.020955 0.064962 9.202473 7.845137 3.338952 0.265363 13.061451 -0.254301 6.700830 -0.000010 421 C 4.834757 4.071500 3.878892 -0.078304 32.518326 0.41657252E+03 0.97121601E+04 8.860138 6.777021 0.277826 2.052920 0.999803 29.448820 84.951304 0.635422 0.413446 -1.063631 0.000138 0.086192 0.028897 0.090907 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1.923164 0.999039 30.345566 88.733334 0.632743 0.412968 -1.060404 -0.063666 0.034076 -0.079589 0.107466 -0.016528 0.011461 -0.001770 -0.001474 0.006410 -0.020120 -0.000334 0.020453 8.720473 9.449582 -1.836665 0.568358 9.087745 -1.102174 7.624092 -0.000003 425 C 1.553268 7.145410 4.331767 -0.411922 28.926997 0.46130523E+03 0.11097279E+05 8.238541 7.043707 -0.232627 1.890180 0.997410 32.365670 96.660132 0.631295 0.403316 -1.064035 0.053399 -0.032194 0.054107 0.082556 -0.025389 0.038784 -0.017980 0.018381 0.094774 -0.044103 -0.020916 0.065019 9.203139 9.240271 -2.238625 2.916508 8.944184 -3.034496 9.424962 -0.000010 426 C 9.885907 0.499805 5.501288 -0.078312 32.519292 0.41659697E+03 0.97129126E+04 8.860476 6.777365 0.277733 2.052884 0.999802 29.449594 84.955476 0.635383 0.413463 -1.063616 0.081193 0.028856 -0.028873 0.090877 -0.013690 -0.036517 0.004506 0.039810 -0.124167 -0.055303 -0.002818 0.058121 10.521696 8.872408 -1.541736 -0.991408 17.465362 1.941558 5.227318 -0.000013 427 C 9.532983 -0.804819 5.374656 -0.083389 31.658649 0.40960510E+03 0.95053203E+04 8.619120 6.681133 0.229036 2.031477 0.999912 29.561432 84.954607 0.645860 0.408664 -1.067202 0.060545 -0.061185 -0.026081 0.089942 -0.006156 -0.042721 0.014208 0.050883 -0.126942 -0.061614 -0.003945 0.065559 9.904170 10.554670 2.442830 -0.759157 14.269577 1.051670 4.888265 0.000009 428 C 11.582789 -0.589933 4.712415 0.348307 26.455940 0.32430464E+03 0.71262147E+04 8.045343 6.252459 -0.030484 2.026175 0.999538 24.274856 68.735974 0.616624 0.452043 -1.036659 -0.019479 0.003260 0.006125 0.020678 -0.024642 0.005814 -0.009635 0.064397 0.018350 -0.044661 0.004932 0.039729 9.258728 11.580335 -1.184687 -1.688904 11.312211 1.346835 4.883638 0.000027 429 C 12.922774 -0.902203 4.128780 -0.264341 27.772508 0.42005123E+03 0.98463146E+04 8.021688 6.801259 -0.169519 1.923220 0.999040 30.346841 88.736712 0.632742 0.412960 -1.060414 0.053420 -0.048703 0.079577 0.107509 -0.012384 0.005655 -0.010000 0.021874 0.006375 -0.019934 -0.000537 0.020471 8.720813 10.282984 -1.542572 1.228844 8.255129 -0.168422 7.624328 -0.000001 430 C 13.877834 -1.569399 5.048413 -0.411939 28.925802 0.46127923E+03 0.11096508E+05 8.238133 7.043339 -0.232788 1.890122 0.997409 32.366425 96.662052 0.631334 0.403297 -1.064047 -0.048127 0.039608 -0.054112 0.082541 -0.025496 0.030073 -0.030309 0.017576 0.094811 -0.043969 -0.021021 0.064990 9.202640 10.383780 -1.833993 3.832596 7.799711 -1.737857 9.424428 -0.000011 431 C -6.697852 -2.753790 17.163479 -0.078377 32.518532 0.41657632E+03 0.97121113E+04 8.859466 6.776478 0.277656 2.052841 0.999802 29.449938 84.949376 0.635539 0.413375 -1.063694 -0.064258 -0.040887 0.049594 0.090887 0.025915 -0.034600 0.007203 0.018766 0.121265 -0.055444 -0.002752 0.058195 10.520594 6.911502 3.395537 1.059081 11.461297 4.841271 13.188982 -0.000008 432 C -6.068595 -1.644558 17.628548 -0.083282 31.654051 0.40951669E+03 0.95026767E+04 8.617918 6.680074 0.229083 2.031510 0.999912 29.559428 84.943895 0.645966 0.408622 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0.11096460E+05 8.237971 7.043218 -0.232592 1.890193 0.997410 32.364801 96.653373 0.631365 0.403281 -1.064069 -0.046796 0.027517 -0.062190 0.082552 -0.032447 0.034547 -0.023971 0.038939 0.034273 -0.044007 -0.020955 0.064962 9.202483 7.845144 -1.439640 3.024318 8.511172 -2.881358 11.251132 -0.000009 436 C 14.953938 -1.817162 10.977062 -0.078252 32.517738 0.41655701E+03 0.97116504E+04 8.859900 6.776777 0.277826 2.052930 0.999802 29.447923 84.946422 0.635454 0.413431 -1.063647 -0.017092 -0.074207 -0.049623 0.090891 0.014253 -0.018246 0.030416 -0.047179 0.121250 -0.055440 -0.002899 0.058340 10.521196 8.822168 4.071674 -4.211284 9.552611 -2.612442 13.188809 -0.000011 437 C 15.789977 -0.854161 10.511993 -0.083383 31.654318 0.40947772E+03 0.95017987E+04 8.618346 6.679900 0.228858 2.031420 0.999912 29.562428 84.959997 0.645936 0.408640 -1.067198 0.029921 -0.002839 -0.084772 0.089942 0.018862 -0.022447 0.042852 -0.041224 0.106631 -0.061684 -0.004010 0.065693 9.903512 8.765661 5.064651 -1.541585 11.456303 -0.055095 9.488573 0.000006 438 C 15.546104 -2.346071 8.962387 0.348030 26.461010 0.32437675E+03 0.71281105E+04 8.045790 6.252745 -0.030402 2.026224 0.999538 24.277918 68.743469 0.616678 0.451984 -1.036705 -0.000036 0.010541 0.017769 0.020661 -0.021900 0.021292 0.012169 0.005739 0.092895 -0.044787 0.004958 0.039829 9.259282 6.801866 2.587964 -1.915641 8.367473 1.025974 12.608508 0.000035 439 C 15.723165 -3.106544 7.687996 -0.264265 27.775285 0.42011084E+03 0.98479272E+04 8.022157 6.801803 -0.169751 1.923151 0.999038 30.345791 88.730662 0.632717 0.412967 -1.060424 -0.059802 0.053251 -0.071635 0.107441 -0.010348 0.012118 -0.000807 -0.003319 0.043275 -0.020098 -0.000459 0.020558 8.721263 8.114018 0.120949 1.154041 6.987197 -0.274657 11.062573 -0.000003 440 C 14.968457 -2.581023 6.522978 -0.411885 28.926569 0.46129592E+03 0.11096939E+05 8.238265 7.043502 -0.232871 1.890113 0.997408 32.365118 96.656268 0.631326 0.403301 -1.064051 0.041563 -0.034931 0.062219 0.082577 -0.037493 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0.999538 24.274163 68.728384 0.616734 0.451974 -1.036720 -0.000035 -0.020684 0.000262 0.020686 -0.007424 -0.029484 0.015318 -0.041769 -0.049385 -0.044638 0.004882 0.039756 9.257720 6.800815 0.365382 3.198446 12.434652 1.323348 8.537693 0.000031 444 C 0.405562 5.726700 12.225940 -0.264357 27.773546 0.42007321E+03 0.98469453E+04 8.021852 6.801435 -0.169730 1.923150 0.999039 30.347628 88.739138 0.632736 0.412959 -1.060416 -0.059805 0.035525 0.081954 0.107495 -0.005209 -0.014927 0.009181 -0.017410 0.001064 -0.019953 -0.000586 0.020538 8.720980 8.114658 -1.059613 -0.471975 9.804737 1.901746 8.243544 -0.000002 445 C -0.349130 6.472874 13.263575 -0.411920 28.925960 0.46128097E+03 0.11096441E+05 8.237964 7.043212 -0.232582 1.890196 0.997410 32.364778 96.653269 0.631365 0.403280 -1.064069 0.041543 -0.036385 -0.061360 0.082552 -0.010808 -0.049511 0.021985 0.015003 0.047759 -0.044007 -0.020955 0.064962 9.202473 9.342023 -2.770471 -2.650748 8.554382 2.780072 9.711014 -0.000010 446 C 0.960919 -2.655639 7.793617 -0.078252 32.517748 0.41655707E+03 0.97116522E+04 8.859902 6.776777 0.277826 2.052930 0.999802 29.447927 84.946439 0.635454 0.413431 -1.063647 -0.064265 -0.022551 -0.060188 0.090891 0.017146 0.039820 0.026784 -0.039851 -0.054637 -0.055440 -0.002899 0.058340 10.521199 6.912272 -2.615569 2.411777 16.949850 -1.673200 7.701475 -0.000011 447 C 1.590170 -3.613005 8.521706 -0.083383 31.654333 0.40947793E+03 0.95018050E+04 8.618349 6.679902 0.228857 2.031419 0.999912 29.562438 84.960045 0.645936 0.408640 -1.067198 -0.012650 -0.087047 -0.018774 0.089942 0.027656 0.047866 0.021455 -0.040724 -0.040600 -0.061684 -0.004010 0.065693 9.903516 7.974052 -1.992320 4.374716 11.452981 -1.930733 10.283515 0.000007 448 C -7.393878 17.071077 7.117118 0.348030 26.460964 0.32437608E+03 0.71280920E+04 8.045782 6.252739 -0.030405 2.026223 0.999538 24.277893 68.743382 0.616678 0.451984 -1.036705 0.009952 0.013648 0.011899 0.020661 0.013206 -0.014125 0.037172 0.000482 0.025123 -0.044787 0.004959 0.039827 9.259272 6.566892 0.138279 2.972214 12.874942 1.002583 8.335981 0.000026 449 C -8.169880 16.010692 6.404975 -0.264265 27.775296 0.42011122E+03 0.98479374E+04 8.022158 6.801806 -0.169749 1.923151 0.999038 30.345787 88.730638 0.632717 0.412967 -1.060424 0.070140 -0.042722 -0.069273 0.107441 -0.000655 -0.008467 0.018323 0.003176 0.006036 -0.020098 -0.000459 0.020558 8.721263 7.036375 -0.427374 -0.547014 9.450190 1.796304 9.677224 -0.000000 450 C -7.422847 15.269933 5.357959 -0.411886 28.926566 0.46129608E+03 0.11096944E+05 8.238264 7.043503 -0.232870 1.890113 0.997408 32.365118 96.656265 0.631326 0.403301 -1.064051 -0.046787 0.040113 0.054962 0.082577 -0.013514 -0.045281 0.027999 0.032496 0.014893 -0.044118 -0.020832 0.064950 9.202774 7.845125 -1.899470 -2.758642 8.071509 2.627466 11.691687 -0.000012 451 C -5.431666 5.817289 16.442518 -0.078304 32.518333 0.41657261E+03 0.97121622E+04 8.860138 6.777021 0.277829 2.052921 0.999803 29.448818 84.951285 0.635423 0.413445 -1.063631 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0.98450721E+04 8.021378 6.800972 -0.169742 1.923164 0.999039 30.345567 88.733339 0.632743 0.412968 -1.060404 0.053349 -0.044594 -0.081941 0.107466 0.001442 -0.013476 0.011242 0.020145 0.001077 -0.020120 -0.000334 0.020453 8.720473 10.282350 -0.292894 -1.949914 7.635910 -0.188941 8.243160 -0.000001 455 C -1.439734 7.244074 14.876966 -0.411922 28.926998 0.46130519E+03 0.11097278E+05 8.238541 7.043707 -0.232628 1.890180 0.997410 32.365672 96.660140 0.631295 0.403316 -1.064035 -0.048152 0.027052 0.061360 0.082556 -0.013115 -0.037044 0.039620 0.001947 0.047759 -0.044103 -0.020916 0.065019 9.203139 10.384131 -2.402500 -3.505008 7.513483 1.572628 9.711803 -0.000011 456 C -2.824045 16.267563 1.586564 -0.078312 32.519243 0.41659633E+03 0.97128944E+04 8.860470 6.777361 0.277731 2.052884 0.999802 29.449579 84.955436 0.635383 0.413463 -1.063615 0.000142 -0.068088 0.060187 0.090877 0.025800 -0.011846 -0.046324 0.009452 -0.054548 -0.055302 -0.002818 0.058121 10.521686 17.479621 1.120822 2.380679 6.383993 -1.715939 7.701444 -0.000009 457 C -3.936418 16.541695 0.858474 -0.083389 31.658638 0.40960507E+03 0.95053205E+04 8.619125 6.681139 0.229036 2.031477 0.999912 29.561408 84.954570 0.645859 0.408664 -1.067202 -0.077868 -0.040931 0.018733 0.089942 0.034322 -0.004177 -0.052148 -0.003075 -0.040651 -0.061614 -0.003946 0.065559 9.904176 12.321419 -0.455868 3.278795 7.108105 -3.479771 10.283004 0.000004 458 C -4.417083 14.966088 2.263062 0.348307 26.455940 0.32430449E+03 0.71262113E+04 8.045345 6.252459 -0.030488 2.026174 0.999538 24.274858 68.735999 0.616624 0.452043 -1.036659 0.009566 0.013943 -0.011901 0.020678 0.010156 -0.039636 0.000971 -0.016859 0.025103 -0.044661 0.004932 0.039729 9.258732 12.086621 2.090074 0.045412 7.354346 -3.136108 8.335228 0.000027 459 C -5.158151 13.881021 2.975206 -0.264341 27.772528 0.42005148E+03 0.98463221E+04 8.021693 6.801261 -0.169521 1.923219 0.999040 30.346845 88.736739 0.632742 0.412960 -1.060414 -0.063724 0.051851 0.069346 0.107509 -0.001544 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2.031478 0.999912 29.561411 84.954575 0.645859 0.408664 -1.067202 -0.012634 0.059751 -0.066029 0.089942 -0.055203 0.000069 -0.028285 -0.028691 -0.004462 -0.061614 -0.003945 0.065559 9.904174 7.973874 -2.791286 -3.912748 8.903554 0.457948 12.835094 0.000000 463 C 7.923777 6.963510 11.225450 0.348307 26.455941 0.32430455E+03 0.71262123E+04 8.045344 6.252458 -0.030484 2.026175 0.999538 24.274855 68.735973 0.616624 0.452043 -1.036659 0.009957 -0.017140 0.005885 0.020678 0.005636 0.018493 -0.013014 -0.041280 -0.099773 -0.044661 0.004932 0.039729 9.258730 6.566459 -2.642958 -1.366037 10.338226 -2.466836 10.871504 0.000028 464 C 7.147785 8.110425 10.663202 -0.264341 27.772531 0.42005150E+03 0.98463226E+04 8.021693 6.801261 -0.169521 1.923219 0.999040 30.346845 88.736737 0.632742 0.412960 -1.060414 0.070127 0.081454 -0.002390 0.107509 0.007801 0.003685 -0.007074 -0.015979 -0.051386 -0.019934 -0.000537 0.020471 8.720820 7.035890 0.687484 -0.096420 11.174987 -0.799361 7.951582 -0.000002 465 C 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-0.061604 -0.003999 0.065603 9.903332 8.765802 -3.867809 -3.614591 10.028944 0.879659 10.915249 0.000004 468 C 7.887321 -1.896397 16.311008 0.348072 26.460021 0.32436258E+03 0.71277735E+04 8.045837 6.252770 -0.030547 2.026182 0.999538 24.277525 68.743883 0.616648 0.452007 -1.036684 -0.000032 0.010102 -0.018041 0.020677 0.029411 0.008384 -0.027320 -0.020773 0.013603 -0.044785 0.005051 0.039733 9.259372 6.801884 -2.953218 -1.283131 10.659788 -2.349478 10.316445 0.000028 469 C 8.064399 -2.619803 17.606786 -0.264240 27.770367 0.42000750E+03 0.98450780E+04 8.021380 6.800974 -0.169745 1.923163 0.999039 30.345572 88.733362 0.632743 0.412968 -1.060404 -0.059826 -0.088680 -0.010283 0.107466 0.015674 0.003034 -0.008031 -0.019088 -0.003741 -0.020120 -0.000334 0.020453 8.720475 8.114046 0.938356 -0.681644 10.280032 -1.626675 7.767348 -0.000002 470 C 7.309694 -3.891498 17.734169 -0.411922 28.926998 0.46130527E+03 0.11097280E+05 8.238541 7.043707 -0.232627 1.890180 0.997410 32.365673 96.660140 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26.461010 0.32437678E+03 0.71281110E+04 8.045788 6.252745 -0.030401 2.026225 0.999538 24.277916 68.743453 0.616678 0.451984 -1.036705 0.009552 0.003339 0.018013 0.020661 0.029367 0.028643 0.001302 -0.020835 0.013546 -0.044787 0.004958 0.039829 9.259280 12.087164 -1.084350 1.787234 5.374475 1.993175 10.316202 0.000026 474 C 10.159559 12.145494 10.533755 -0.264265 27.775300 0.42011113E+03 0.98479350E+04 8.022160 6.801805 -0.169750 1.923151 0.999038 30.345785 88.730634 0.632717 0.412967 -1.060424 -0.063658 -0.085936 0.010300 0.107441 0.018158 0.008743 0.000012 -0.004917 -0.003773 -0.020098 -0.000459 0.020558 8.721266 9.450618 1.411517 1.307023 8.945030 1.185208 7.768150 -0.000002 475 C 9.212156 11.010054 10.406372 -0.411886 28.926573 0.46129596E+03 0.11096940E+05 8.238266 7.043502 -0.232870 1.890113 0.997408 32.365121 96.656277 0.631326 0.403301 -1.064051 0.053414 0.062969 0.000858 0.082577 0.046294 0.002798 -0.015250 -0.039653 -0.079207 -0.044118 -0.020832 0.064950 9.202777 9.240240 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0.40952000E+03 0.95027767E+04 8.617969 6.680112 0.229084 2.031510 0.999912 29.559558 84.944482 0.645962 0.408624 -1.067237 0.029913 -0.002854 0.084739 0.089909 0.018888 0.022571 -0.042693 -0.041261 0.106603 -0.061723 -0.003840 0.065564 9.902950 8.765741 5.064040 1.542463 11.454580 0.056301 9.488530 0.000001 493 C 11.716734 8.485178 9.797974 0.348331 26.455235 0.32429738E+03 0.71258656E+04 8.044520 6.251914 -0.030590 2.026139 0.999538 24.274163 68.728381 0.616734 0.451974 -1.036720 -0.000035 0.010569 -0.017782 0.020686 -0.021822 -0.021171 -0.012076 0.005679 0.092960 -0.044637 0.004882 0.039756 9.257718 6.800811 2.587260 1.915621 8.365861 -1.025728 12.606482 0.000029 494 C 11.893812 7.724728 11.072365 -0.264357 27.773528 0.42007290E+03 0.98469364E+04 8.021848 6.801432 -0.169730 1.923150 0.999039 30.347631 88.739146 0.632736 0.412959 -1.060416 -0.059805 0.053213 0.071742 0.107495 -0.010323 -0.011975 0.001052 -0.003330 0.043306 -0.019953 -0.000585 0.020538 8.720975 8.114656 0.121055 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-7.564235 17.876448 2.867146 0.348331 26.455234 0.32429737E+03 0.71258653E+04 8.044520 6.251913 -0.030591 2.026138 0.999538 24.274166 68.728391 0.616734 0.451974 -1.036720 -0.019489 -0.006928 0.000262 0.020686 0.007353 0.024269 -0.022692 0.041819 -0.049384 -0.044637 0.004882 0.039755 9.257716 11.579036 2.054720 0.181529 7.656432 3.456630 8.537681 0.000029 504 C -6.224244 18.538020 2.845759 -0.264357 27.773515 0.42007263E+03 0.98469283E+04 8.021845 6.801429 -0.169730 1.923150 0.999039 30.347621 88.739107 0.632736 0.412959 -1.060416 0.053428 -0.044544 0.081954 0.107495 0.001420 0.013632 -0.011013 0.020089 0.001065 -0.019952 -0.000586 0.020538 8.720971 10.282946 -0.293010 1.950300 7.636432 0.188929 8.243536 -0.000002 505 C -5.269182 18.075211 3.883395 -0.411920 28.925991 0.46128174E+03 0.11096464E+05 8.237972 7.043220 -0.232591 1.890194 0.997410 32.364792 96.653336 0.631365 0.403281 -1.064069 -0.048152 0.027038 -0.061361 0.082552 -0.013121 0.037231 -0.039352 0.001921 0.047763 -0.044007 -0.020955 0.064962 9.202482 10.383243 -2.402355 3.504659 7.513179 -1.572473 9.711025 -0.000011 506 C 1.005434 5.436469 17.173797 -0.078252 32.517727 0.41655690E+03 0.97116473E+04 8.859897 6.776775 0.277825 2.052930 0.999802 29.447927 84.946434 0.635454 0.413431 -1.063647 0.000160 -0.068107 -0.060188 0.090891 0.025860 0.011979 0.046470 0.009442 -0.054636 -0.055440 -0.002899 0.058340 10.521192 17.478546 1.120135 -2.381422 6.383560 1.716119 7.701471 -0.000011 507 C -0.106929 5.710615 17.901887 -0.083383 31.654336 0.40947816E+03 0.95018108E+04 8.618349 6.679904 0.228859 2.031420 0.999912 29.562425 84.959980 0.645936 0.408640 -1.067198 -0.077852 -0.040942 -0.018774 0.089942 0.034309 0.004273 0.052280 -0.003091 -0.040599 -0.061684 -0.004010 0.065694 9.903515 12.318677 -0.456281 -3.278538 7.108350 3.480956 10.283517 0.000006 508 C -0.587613 4.134981 16.497299 0.348030 26.461007 0.32437666E+03 0.71281078E+04 8.045789 6.252744 -0.030401 2.026224 0.999538 24.277914 68.743449 0.616678 0.451984 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0.97121742E+04 8.860142 6.777025 0.277828 2.052921 0.999803 29.448813 84.951271 0.635422 0.413446 -1.063631 -0.017082 0.080104 0.039442 0.090907 0.008735 -0.021418 -0.000715 -0.101144 -0.040637 -0.055385 -0.002805 0.058190 10.521413 8.822198 1.611722 -5.631623 10.017925 -2.881323 12.724117 -0.000010 512 C -3.357083 12.986064 5.995811 -0.083355 31.654581 0.40951860E+03 0.95028525E+04 8.618318 6.680308 0.229186 2.031526 0.999912 29.560603 84.951375 0.645915 0.408649 -1.067207 0.029926 0.074820 -0.039931 0.089934 0.010098 -0.027493 0.007337 -0.102762 -0.077896 -0.061604 -0.003999 0.065603 9.903333 8.765801 -1.196470 -5.156905 9.931883 0.823622 11.012313 0.000005 513 C -3.600929 15.074007 6.513035 0.348073 26.460028 0.32436261E+03 0.71277751E+04 8.045841 6.252772 -0.030548 2.026182 0.999538 24.277530 68.743922 0.616648 0.452007 -1.036684 -0.000032 -0.020675 -0.000271 0.020677 -0.007444 0.029663 -0.015213 -0.041744 -0.049308 -0.044785 0.005051 0.039733 9.259378 6.801888 0.365358 -3.199134 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-1.955267 5.057017 1.990287 -0.083389 31.658627 0.40960471E+03 0.95053099E+04 8.619122 6.681135 0.229039 2.031478 0.999912 29.561408 84.954556 0.645859 0.408664 -1.067202 0.060545 0.008005 -0.066029 0.089942 -0.033920 -0.026691 -0.009363 0.091710 -0.004462 -0.061614 -0.003945 0.065559 9.904173 10.554670 -1.878844 1.735992 6.322753 -3.536332 12.835095 0.000006 523 C 0.094539 4.376055 1.845269 0.348307 26.455945 0.32430482E+03 0.71262195E+04 8.045344 6.252460 -0.030483 2.026175 0.999538 24.274857 68.735976 0.616624 0.452043 -1.036659 -0.019479 0.003674 0.005885 0.020678 0.017356 -0.018434 0.013097 0.025022 -0.099773 -0.044661 0.004932 0.039729 9.258728 11.580334 -0.870311 -1.870411 5.324350 -2.110183 10.871500 0.000026 524 C 1.434524 4.026742 1.283021 -0.264341 27.772512 0.42005138E+03 0.98463191E+04 8.021689 6.801260 -0.169520 1.923219 0.999040 30.346843 88.736725 0.632742 0.412960 -1.060414 0.053420 0.093268 -0.002390 0.107509 0.011089 -0.007898 0.001116 0.002621 -0.051386 -0.019934 -0.000537 0.020471 8.720814 10.282980 1.835488 -0.721501 7.927883 -0.357352 7.951579 -0.000001 525 C 2.389584 5.156765 1.165018 -0.411939 28.925803 0.46127932E+03 0.11096510E+05 8.238132 7.043340 -0.232787 1.890122 0.997409 32.366417 96.662013 0.631334 0.403297 -1.064047 -0.048127 -0.066666 0.007247 0.082541 0.038792 -0.007043 0.009177 -0.050817 -0.110369 -0.043968 -0.021021 0.064989 9.202638 10.383776 4.236123 0.327976 10.523274 -0.165441 6.700865 -0.000011 526 C 16.323007 1.323521 5.465456 -0.078304 32.518330 0.41657252E+03 0.97121597E+04 8.860138 6.777021 0.277828 2.052920 0.999803 29.448819 84.951293 0.635423 0.413445 -1.063631 0.000138 -0.018069 0.089093 0.090907 -0.002552 -0.028230 -0.013316 0.066603 0.117011 -0.055385 -0.002805 0.058190 10.521407 17.479192 -2.622323 0.219790 5.885852 -1.428392 8.199176 -0.000004 527 C 15.210636 1.816986 4.863999 -0.083355 31.654602 0.40951878E+03 0.95028571E+04 8.618320 6.680308 0.229188 2.031526 0.999912 29.560600 84.951347 0.645915 0.408649 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0.46130581E+03 0.11097296E+05 8.238546 7.043711 -0.232627 1.890180 0.997410 32.365671 96.660134 0.631295 0.403316 -1.064035 0.053399 0.062955 -0.000828 0.082556 0.046282 -0.002596 0.015508 -0.039623 -0.079240 -0.044103 -0.020916 0.065019 9.203144 9.240272 3.645081 -0.480486 11.932702 -1.309117 6.436457 -0.000011 531 C 3.465688 10.415033 3.914725 -0.078252 32.517719 0.41655679E+03 0.97116439E+04 8.859896 6.776775 0.277827 2.052930 0.999802 29.447921 84.946412 0.635454 0.413431 -1.063647 -0.017092 -0.005873 -0.089076 0.090891 -0.022928 0.003220 0.031245 -0.048615 0.116940 -0.055440 -0.002899 0.058340 10.521191 8.822164 -5.682900 1.420582 14.542202 0.268240 8.199208 -0.000010 532 C 4.301727 9.530776 4.516182 -0.083383 31.654328 0.40947799E+03 0.95018068E+04 8.618349 6.679903 0.228856 2.031419 0.999912 29.562434 84.960033 0.645936 0.408640 -1.067198 0.029921 -0.071996 -0.044844 0.089942 -0.028870 0.005111 0.035588 -0.028641 0.144379 -0.061684 -0.004010 0.065693 9.903515 8.765662 -3.867343 3.615360 10.028208 -0.879588 10.916675 0.000005 533 C 4.057854 8.934713 2.449353 0.348030 26.460998 0.32437654E+03 0.71281048E+04 8.045787 6.252743 -0.030402 2.026224 0.999538 24.277916 68.743463 0.616678 0.451984 -1.036705 -0.000036 0.010118 0.018013 0.020661 0.029389 -0.008320 0.027439 -0.020711 0.013546 -0.044787 0.004958 0.039829 9.259279 6.801867 -2.952966 1.283452 10.659769 2.349399 10.316202 0.000030 534 C 4.234915 8.211283 1.153575 -0.264265 27.775296 0.42011125E+03 0.98479388E+04 8.022159 6.801807 -0.169751 1.923151 0.999038 30.345789 88.730653 0.632717 0.412967 -1.060424 -0.059802 -0.088663 0.010300 0.107441 0.015668 -0.002902 0.008247 -0.019002 -0.003774 -0.020098 -0.000460 0.020558 8.721264 8.114018 0.938959 0.681758 10.281615 1.627340 7.768159 -0.000002 535 C 3.480207 6.939585 1.026192 -0.411886 28.926552 0.46129580E+03 0.11096936E+05 8.238262 7.043501 -0.232871 1.890113 0.997408 32.365122 96.656282 0.631326 0.403301 -1.064051 0.041563 0.071349 0.000858 0.082577 0.048468 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0.022040 0.016210 -0.066120 -0.113590 -0.051817 -0.005752 0.057569 11.343870 9.615106 0.468168 5.950414 10.270720 1.625310 14.145784 -0.000004 682 N 6.802948 7.396274 5.645368 -0.344938 39.601276 0.56971631E+03 0.14094780E+05 9.691841 7.684163 -0.009439 2.007011 0.996898 29.469896 82.323827 0.637002 0.388656 -1.100834 0.060930 0.077435 0.053698 0.112215 -0.003742 0.011331 -0.006488 -0.104579 -0.028623 -0.050676 -0.007233 0.057910 11.617260 11.548176 -0.016840 6.862274 10.119263 0.515300 13.184341 -0.000006 683 N 7.534740 14.103903 11.875309 -0.350042 39.552292 0.58512356E+03 0.14545485E+05 9.603790 7.745236 0.099826 2.040660 0.997087 29.441556 81.937347 0.640874 0.384462 -1.105901 -0.079430 -0.006916 -0.085056 0.116582 0.027883 0.023136 0.017855 -0.074551 -0.004036 -0.051852 -0.005790 0.057642 11.345620 8.439706 -3.310197 3.290057 16.203348 -2.139250 9.393806 -0.000005 684 N 14.172872 -5.981344 10.664515 -0.344798 39.601364 0.56969973E+03 0.14094466E+05 9.692508 7.684511 -0.009534 2.007005 0.996897 29.468692 82.324531 0.636921 0.388703 -1.100786 -0.012912 -0.111355 0.005098 0.112217 0.012972 0.039846 0.033856 -0.011596 -0.026925 -0.050654 -0.007412 0.058066 11.618171 8.184781 -2.688788 3.946701 15.581287 -3.608498 11.088444 -0.000006 685 N 11.779164 4.733054 1.990850 -0.350053 39.554137 0.58516197E+03 0.14546887E+05 9.604619 7.745895 0.099924 2.040687 0.997080 29.442633 81.945433 0.640787 0.384502 -1.105856 0.099201 -0.007043 0.060860 0.116595 0.028554 -0.007863 -0.025998 0.038896 -0.113589 -0.051672 -0.005849 0.057522 11.346647 9.905545 0.570039 0.451571 9.984584 -6.153873 14.149811 -0.000004 686 N 12.364459 3.463649 3.734813 -0.344821 39.602781 0.56972117E+03 0.14095193E+05 9.692890 7.684750 -0.009464 2.007023 0.996900 29.469383 82.328247 0.636897 0.388712 -1.100774 0.052657 0.083253 -0.053728 0.112208 0.029956 0.010010 -0.008384 0.086080 -0.028586 -0.050648 -0.007302 0.057950 11.618833 10.289611 -0.462430 1.802195 11.380235 -6.642835 13.186654 -0.000005 687 N 10.785720 -4.441739 16.265233 -0.350104 39.551313 0.58512161E+03 0.14545456E+05 9.603650 7.745246 0.100135 2.040759 0.997087 29.441482 81.937774 0.640869 0.384464 -1.105897 0.019865 -0.077237 0.085041 0.116585 0.045099 -0.008957 -0.027655 0.023025 -0.003963 -0.051861 -0.005624 0.057485 11.345324 17.420985 -0.134512 3.113208 7.221528 -2.388543 9.393458 -0.000004 688 N 12.612971 -4.878226 17.476027 -0.344883 39.600482 0.56969172E+03 0.14094144E+05 9.692063 7.684212 -0.009337 2.007056 0.996899 29.469245 82.324290 0.636968 0.388678 -1.100809 -0.100676 -0.049353 -0.005052 0.112236 0.013739 -0.018472 -0.048721 -0.007233 -0.026939 -0.050509 -0.007363 0.057871 11.617697 16.449044 0.232684 4.718223 7.315963 -2.517787 11.088083 -0.000004 689 N -0.124168 4.326381 6.276654 -0.350103 39.551294 0.58512114E+03 0.14545441E+05 9.603646 7.745243 0.100136 2.040759 0.997087 29.441467 81.937719 0.640869 0.384464 -1.105897 -0.079441 0.077156 0.036443 0.116585 -0.033915 0.012568 -0.025841 -0.060436 0.038534 -0.051861 -0.005624 0.057485 11.345321 8.439318 -1.193990 -4.511339 9.243431 -1.879139 16.353213 -0.000003 690 N -1.144770 4.586350 8.247993 -0.344884 39.600555 0.56969295E+03 0.14094182E+05 9.692076 7.684221 -0.009337 2.007055 0.996899 29.469271 82.324389 0.636967 0.388678 -1.100809 -0.012972 0.051308 -0.098975 0.112236 -0.040928 -0.008666 -0.025182 -0.026322 -0.070969 -0.050509 -0.007363 0.057871 11.617714 8.184486 -2.073203 -4.302202 9.085599 -0.140644 17.583058 -0.000003 691 N 0.536027 11.629419 2.599248 -0.350052 39.554060 0.58516055E+03 0.14546841E+05 9.604602 7.745882 0.099934 2.040691 0.997080 29.442587 81.945231 0.640788 0.384501 -1.105857 -0.039707 0.007117 0.109395 0.116595 -0.023950 -0.002298 -0.046953 -0.012670 0.046841 -0.051672 -0.005849 0.057522 11.346627 9.617496 -5.389096 -2.570694 14.588250 0.866068 9.834134 -0.000005 692 N -0.855877 13.075399 3.582666 -0.344823 39.602919 0.56972347E+03 0.14095265E+05 9.692913 7.684766 -0.009465 2.007021 0.996900 29.469451 82.328504 0.636896 0.388712 -1.100774 0.060940 -0.085228 0.040164 0.112208 -0.007858 -0.008871 -0.025515 -0.048907 0.138519 -0.050648 -0.007302 0.057950 11.618863 11.549739 -5.935688 -3.446441 12.866186 1.070258 10.440663 -0.000003 693 N 18.444503 -1.033778 6.780932 -0.350043 39.552333 0.58512432E+03 0.14545509E+05 9.603798 7.745242 0.099825 2.040659 0.997087 29.441579 81.937434 0.640873 0.384462 -1.105901 0.019956 -0.035065 -0.109378 0.116582 -0.014658 0.043632 0.017974 0.039891 0.046838 -0.051852 -0.005790 0.057642 11.345628 17.421327 -2.629073 -1.673465 6.782049 2.134970 9.833509 -0.000003 694 N -2.704762 -1.864110 5.797514 -0.344796 39.601307 0.56969886E+03 0.14094439E+05 9.692500 7.684505 -0.009538 2.007005 0.996897 29.468661 82.324423 0.636922 0.388703 -1.100786 -0.100682 0.029061 -0.040139 0.112217 0.009275 0.021212 0.017020 0.047848 0.138484 -0.050653 -0.007413 0.058066 11.618160 16.449446 -4.202238 -2.156855 7.964733 2.892361 10.440300 -0.000004 695 N 4.120387 17.571876 3.103527 -0.350099 39.549659 0.58509548E+03 0.14544312E+05 9.602560 7.744495 0.100090 2.040743 0.997086 29.440676 81.928036 0.640986 0.384407 -1.105964 0.099264 -0.049152 -0.036435 0.116605 -0.007394 0.028680 -0.003081 0.089579 0.038469 -0.051817 -0.005752 0.057569 11.343871 9.903620 -0.675743 0.268238 7.777305 4.878899 16.350689 -0.000006 696 N 4.705659 16.696260 1.132188 -0.344935 39.601089 0.56971336E+03 0.14094688E+05 9.691807 7.684139 -0.009438 2.007013 0.996898 29.469820 82.323537 0.637003 0.388656 -1.100834 0.052696 0.004876 0.098952 0.112215 -0.023547 0.020995 0.016692 0.071890 -0.071084 -0.050677 -0.007233 0.057910 11.617213 10.288583 -1.329134 -1.301000 6.981232 4.102680 17.581823 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 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= 488136 The rms potential error without charges in kcal/mol is= 2.58126 The rms potential error with partial charges in kcal/mol is= 1.28209 The RRMSE value at monopole order= 0.49669 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28536 The RRMSE value at monopole order with cloud penetration is= 0.49796 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29163 The RRMSE value at dipole order= 0.11298 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29422 The RRMSE value at dipole order with cloud penetration= 0.11398 ****************************************************** 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.