128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.521000 0.000000 0.000000 }, { 0.000000 15.380000 0.000000 }, { 0.000000 0.000000 18.477000 }] La 5.590117 11.005005 7.081125 1.887124 La 7.191383 3.315005 11.395875 1.887124 La 2.930883 4.374995 16.319625 1.887123 La 1.329617 12.064995 2.157375 1.887124 La 2.930883 4.374995 11.395875 1.887124 La 1.329617 12.064995 7.081125 1.887124 La 5.590117 11.005005 2.157375 1.887124 La 7.191383 3.315005 16.319625 1.887125 H 4.086672 15.087780 10.833065 0.157896 H 0.283749 14.626380 10.055183 0.291842 H 0.173828 7.397780 7.643935 0.157896 H 3.976751 6.936380 8.421817 0.291842 H 4.434328 0.292220 1.594565 0.157896 H 8.237251 0.753620 0.816683 0.291842 H 8.347172 7.982220 16.882435 0.157896 H 4.544249 8.443620 17.660317 0.291842 H 4.434328 0.292220 7.643935 0.157896 H 8.237251 0.753620 8.421817 0.291842 H 8.347172 7.982220 10.833065 0.157896 H 4.544249 8.443620 10.055183 0.291842 H 4.086672 15.087780 16.882435 0.157896 H 0.283749 14.626380 17.660317 0.291842 H 0.173828 7.397780 1.594565 0.157896 H 3.976751 6.936380 0.816683 0.291842 C 3.997201 12.640822 9.173830 0.580459 C 3.059891 13.611300 9.757704 0.050139 C 3.266099 14.760186 10.513413 -0.221142 C 2.022033 15.318480 10.696335 0.056466 C 1.584054 1.208868 11.311619 0.640183 C 0.263299 4.950822 9.303169 0.580459 C 1.200609 5.921300 8.719296 0.050139 C 0.994401 7.070186 7.963587 -0.221142 C 2.238467 7.628480 7.780665 0.056466 C 2.676446 8.898868 7.165381 0.640183 C 4.523799 2.739178 18.412330 0.580459 C 5.461109 1.768700 0.519204 0.050139 C 5.254901 0.619814 1.274913 -0.221142 C 6.498967 0.061520 1.457835 0.056466 C 6.936946 14.171132 2.073119 0.640183 C 8.257701 10.429178 0.064670 0.580459 C 7.320391 9.458700 17.957796 0.050139 C 7.526599 8.309814 17.202087 -0.221142 C 6.282533 7.751520 17.019165 0.056466 C 5.844554 6.481132 16.403881 0.640183 C 4.523799 2.739178 9.303169 0.580459 C 5.461109 1.768700 8.719296 0.050139 C 5.254901 0.619814 7.963587 -0.221142 C 6.498967 0.061520 7.780665 0.056466 C 6.936946 14.171132 7.165381 0.640183 C 8.257701 10.429178 9.173830 0.580459 C 7.320391 9.458700 9.757704 0.050139 C 7.526599 8.309814 10.513413 -0.221141 C 6.282533 7.751520 10.696335 0.056466 C 5.844554 6.481132 11.311619 0.640183 C 3.997201 12.640822 0.064670 0.580459 C 3.059891 13.611300 17.957796 0.050139 C 3.266099 14.760186 17.202087 -0.221142 C 2.022033 15.318480 17.019165 0.056466 C 1.584054 1.208868 16.403881 0.640183 C 0.263299 4.950822 18.412330 0.580459 C 1.200609 5.921300 0.519204 0.050139 C 0.994401 7.070186 1.274913 -0.221141 C 2.238467 7.628480 1.457835 0.056466 C 2.676446 8.898868 2.073119 0.640183 C 4.002314 11.548842 4.619250 0.904277 C 0.258186 3.858842 13.857750 0.904277 C 4.518686 3.831158 13.857750 0.904277 C 8.262814 11.521158 4.619250 0.904277 N 1.143518 14.492574 10.071813 -0.113365 N 1.740840 13.457500 9.489787 -0.231555 N 3.116982 6.802574 8.405187 -0.113365 N 2.519660 5.767500 8.987213 -0.231554 N 7.377482 0.887426 0.833313 -0.113365 N 6.780160 1.922500 0.251287 -0.231554 N 5.404018 8.577426 17.643687 -0.113365 N 6.001340 9.612500 18.225713 -0.231554 N 7.377482 0.887426 8.405187 -0.113365 N 6.780160 1.922500 8.987213 -0.231554 N 5.404018 8.577426 10.071813 -0.113365 N 6.001340 9.612500 9.489787 -0.231555 N 1.143518 14.492574 17.643687 -0.113365 N 1.740840 13.457500 18.225713 -0.231555 N 3.116982 6.802574 0.833313 -0.113365 N 2.519660 5.767500 0.251287 -0.231554 O 5.200366 12.682348 9.421422 -0.552951 O 3.502131 11.779542 8.392253 -0.669440 O 0.364699 1.447258 11.254341 -0.648544 O 2.471090 1.927114 11.801260 -0.591431 O 3.521729 11.896430 5.742652 -0.722641 O 7.581134 4.992348 9.055578 -0.552951 O 0.758369 4.089542 10.084747 -0.669440 O 3.895801 9.137258 7.222659 -0.648544 O 1.789410 9.617114 6.675740 -0.591431 O 0.738771 4.206430 12.734348 -0.722641 O 3.320634 2.697652 0.182922 -0.552951 O 5.018869 3.600458 17.630753 -0.669441 O 8.156301 13.932742 2.015841 -0.648544 O 6.049910 13.452886 2.562760 -0.591431 O 4.999271 3.483570 14.981152 -0.722641 O 0.939866 10.387652 18.294078 -0.552951 O 7.762631 11.290458 0.846247 -0.669440 O 4.625199 6.242742 16.461159 -0.648544 O 6.731590 5.762886 15.914240 -0.591431 O 7.782229 11.173570 3.495848 -0.722641 O 3.320634 2.697652 9.055578 -0.552951 O 5.018869 3.600458 10.084747 -0.669440 O 8.156301 13.932742 7.222659 -0.648544 O 6.049910 13.452886 6.675740 -0.591431 O 4.999271 3.483570 12.734348 -0.722641 O 0.939866 10.387652 9.421422 -0.552951 O 7.762631 11.290458 8.392253 -0.669440 O 4.625199 6.242742 11.254341 -0.648544 O 6.731590 5.762886 11.801260 -0.591431 O 7.782229 11.173570 5.742652 -0.722641 O 5.200366 12.682348 18.294078 -0.552951 O 3.502131 11.779542 0.846247 -0.669441 O 0.364699 1.447258 16.461159 -0.648544 O 2.471090 1.927114 15.914240 -0.591431 O 3.521729 11.896430 3.495848 -0.722641 O 7.581134 4.992348 0.182922 -0.552951 O 0.758369 4.089542 17.630753 -0.669440 O 3.895801 9.137258 2.015841 -0.648544 O 1.789410 9.617114 2.562760 -0.591431 O 0.738771 4.206430 14.981152 -0.722641 O 5.081924 10.853666 4.619250 -0.730359 O 7.699576 3.163666 13.857750 -0.730359 O 3.439076 4.526334 13.857750 -0.730358 O 0.821424 12.216334 4.619250 -0.730359 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 La 5.590117 11.005005 7.081125 1.887124 231.363903 0.65356267E+04 0.27447074E+06 26.957742 23.693847 1.352742 2.005160 0.999530 106.378626 297.344143 0.452775 0.322118 -1.250856 0.015640 0.018325 -0.070190 0.074210 -0.076394 -0.033341 0.096390 -0.184391 -0.382370 -0.157939 -0.055990 0.213929 30.697462 37.251416 1.732879 0.491889 23.773037 -3.762013 31.067934 0.000047 2 La 7.191383 3.315005 11.395875 1.887124 231.363797 0.65356234E+04 0.27447057E+06 26.957734 23.693841 1.352741 2.005159 0.999530 106.378610 297.344078 0.452775 0.322118 -1.250856 -0.015640 0.018326 0.070190 0.074209 0.076393 -0.033342 -0.096389 -0.184392 -0.382369 -0.157939 -0.055990 0.213929 30.697452 37.251401 -1.732874 0.491891 23.773028 3.762010 31.067926 0.000054 3 La 2.930883 4.374995 16.319625 1.887123 231.364036 0.65356315E+04 0.27447100E+06 26.957754 23.693857 1.352740 2.005159 0.999530 106.378651 297.344257 0.452774 0.322118 -1.250856 -0.015640 -0.018325 -0.070191 0.074210 -0.076394 0.033342 -0.096390 -0.184390 -0.382375 -0.157941 -0.055988 0.213929 30.697476 37.251436 1.732876 -0.491888 23.773046 3.762016 31.067947 0.000050 4 La 1.329617 12.064995 2.157375 1.887124 231.363757 0.65356221E+04 0.27447050E+06 26.957730 23.693839 1.352742 2.005160 0.999530 106.378605 297.344052 0.452775 0.322118 -1.250856 0.015640 -0.018327 0.070189 0.074209 0.076394 0.033343 0.096389 -0.184392 -0.382368 -0.157938 -0.055991 0.213929 30.697448 37.251397 -1.732873 -0.491888 23.773027 -3.762010 31.067920 0.000054 5 La 2.930883 4.374995 11.395875 1.887124 231.363770 0.65356223E+04 0.27447051E+06 26.957730 23.693838 1.352743 2.005160 0.999530 106.378612 297.344063 0.452775 0.322118 -1.250856 -0.015640 -0.018326 0.070190 0.074210 -0.076394 -0.033342 0.096391 -0.184391 -0.382372 -0.157940 -0.055989 0.213930 30.697448 37.251396 1.732873 0.491887 23.773024 -3.762012 31.067922 0.000051 6 La 1.329617 12.064995 7.081125 1.887124 231.363708 0.65356203E+04 0.27447040E+06 26.957725 23.693834 1.352743 2.005160 0.999530 106.378601 297.344019 0.452775 0.322118 -1.250856 0.015640 -0.018327 -0.070190 0.074210 0.076394 -0.033342 -0.096389 -0.184392 -0.382371 -0.157939 -0.055990 0.213929 30.697442 37.251390 -1.732873 0.491890 23.773023 3.762012 31.067912 0.000053 7 La 5.590117 11.005005 2.157375 1.887124 231.363861 0.65356252E+04 0.27447066E+06 26.957738 23.693844 1.352743 2.005160 0.999530 106.378622 297.344114 0.452775 0.322118 -1.250856 0.015641 0.018326 0.070189 0.074209 -0.076394 0.033342 -0.096390 -0.184391 -0.382372 -0.157940 -0.055989 0.213929 30.697458 37.251412 1.732876 -0.491890 23.773031 3.762013 31.067930 0.000053 8 La 7.191383 3.315005 16.319625 1.887125 231.363651 0.65356182E+04 0.27447029E+06 26.957720 23.693829 1.352743 2.005160 0.999530 106.378589 297.343963 0.452775 0.322118 -1.250857 -0.015640 0.018326 -0.070190 0.074210 0.076394 0.033342 0.096389 -0.184392 -0.382367 -0.157938 -0.055991 0.213928 30.697435 37.251382 -1.732873 -0.491890 23.773018 -3.762009 31.067906 0.000052 9 H 4.086672 15.087780 10.833065 0.157896 1.143799 0.85166794E+01 0.84636013E+02 1.799453 1.709021 -1.052961 2.412130 0.997426 3.278208 9.130050 0.479254 1.286043 -0.710505 0.034111 0.011210 0.015440 0.039084 0.003817 0.010984 0.007603 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817793 2.211425 0.314490 0.239744 1.660367 0.167749 1.581586 0.000000 10 H 0.283749 14.626380 10.055183 0.291842 0.698550 0.43917483E+01 0.37505744E+02 1.371203 1.282261 -1.103135 2.469145 0.999828 2.596088 7.016425 0.510856 1.403935 -0.685426 -0.044899 -0.002158 0.002241 0.045007 0.006940 -0.000265 0.007649 0.020251 -0.044652 -0.018873 -0.000969 0.019842 1.406237 1.894952 -0.129347 0.085555 1.198778 0.024914 1.124982 0.000000 11 H 0.173828 7.397780 7.643935 0.157896 1.143802 0.85167113E+01 0.84636438E+02 1.799459 1.709026 -1.052962 2.412130 0.997426 3.278214 9.130083 0.479252 1.286046 -0.710504 -0.034111 0.011210 -0.015440 0.039084 -0.003817 0.010983 -0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817799 2.211433 -0.314491 0.239745 1.660372 -0.167750 1.581591 0.000000 12 H 3.976751 6.936380 8.421817 0.291842 0.698551 0.43917527E+01 0.37505801E+02 1.371205 1.282263 -1.103136 2.469145 0.999828 2.596090 7.016438 0.510855 1.403937 -0.685425 0.044899 -0.002158 -0.002241 0.045007 -0.006940 -0.000265 -0.007649 0.020251 -0.044652 -0.018873 -0.000969 0.019842 1.406239 1.894955 0.129348 0.085556 1.198780 -0.024914 1.124983 0.000000 13 H 4.434328 0.292220 1.594565 0.157896 1.143799 0.85166814E+01 0.84636043E+02 1.799454 1.709021 -1.052961 2.412130 0.997426 3.278208 9.130053 0.479253 1.286044 -0.710505 -0.034111 -0.011210 0.015440 0.039084 0.003817 -0.010984 -0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817794 2.211426 0.314490 -0.239744 1.660368 -0.167749 1.581587 0.000000 14 H 8.237251 0.753620 0.816683 0.291842 0.698549 0.43917399E+01 0.37505652E+02 1.371201 1.282260 -1.103135 2.469145 0.999828 2.596085 7.016413 0.510857 1.403934 -0.685426 0.044899 0.002158 0.002241 0.045007 0.006940 0.000265 -0.007649 0.020251 -0.044652 -0.018873 -0.000969 0.019842 1.406235 1.894949 -0.129347 -0.085555 1.198777 -0.024914 1.124981 0.000000 15 H 8.347172 7.982220 16.882435 0.157896 1.143803 0.85167226E+01 0.84636583E+02 1.799461 1.709027 -1.052963 2.412129 0.997426 3.278216 9.130092 0.479252 1.286047 -0.710504 0.034111 -0.011210 -0.015440 0.039084 -0.003817 -0.010983 0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817800 2.211435 -0.314492 -0.239746 1.660374 0.167750 1.581592 0.000000 16 H 4.544249 8.443620 17.660317 0.291842 0.698550 0.43917442E+01 0.37505701E+02 1.371202 1.282261 -1.103135 2.469145 0.999828 2.596087 7.016422 0.510856 1.403935 -0.685426 -0.044899 0.002158 -0.002241 0.045007 -0.006940 0.000265 0.007649 0.020251 -0.044652 -0.018873 -0.000969 0.019842 1.406237 1.894951 0.129347 -0.085555 1.198778 0.024914 1.124981 0.000000 17 H 4.434328 0.292220 7.643935 0.157896 1.143798 0.85166726E+01 0.84635929E+02 1.799453 1.709020 -1.052960 2.412131 0.997426 3.278207 9.130047 0.479254 1.286044 -0.710505 -0.034111 -0.011210 -0.015440 0.039084 0.003817 0.010984 0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817792 2.211424 0.314490 0.239744 1.660366 0.167749 1.581586 0.000000 18 H 8.237251 0.753620 8.421817 0.291842 0.698549 0.43917355E+01 0.37505601E+02 1.371200 1.282259 -1.103135 2.469145 0.999828 2.596084 7.016407 0.510857 1.403933 -0.685426 0.044899 0.002158 -0.002241 0.045007 0.006940 -0.000265 0.007649 0.020251 -0.044651 -0.018873 -0.000969 0.019842 1.406234 1.894947 -0.129347 0.085555 1.198776 0.024914 1.124980 0.000000 19 H 8.347172 7.982220 10.833065 0.157896 1.143798 0.85166752E+01 0.84635978E+02 1.799455 1.709022 -1.052959 2.412131 0.997426 3.278207 9.130054 0.479253 1.286046 -0.710504 0.034111 -0.011210 0.015440 0.039084 -0.003817 0.010984 -0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817794 2.211427 -0.314490 0.239744 1.660368 -0.167749 1.581587 0.000000 20 H 4.544249 8.443620 10.055183 0.291842 0.698549 0.43917358E+01 0.37505609E+02 1.371200 1.282259 -1.103135 2.469145 0.999828 2.596084 7.016410 0.510857 1.403934 -0.685426 -0.044899 0.002158 0.002241 0.045007 -0.006940 -0.000265 -0.007649 0.020251 -0.044652 -0.018873 -0.000969 0.019842 1.406235 1.894948 0.129347 0.085555 1.198776 -0.024914 1.124980 0.000000 21 H 4.086672 15.087780 16.882435 0.157896 1.143800 0.85166867E+01 0.84636109E+02 1.799455 1.709022 -1.052962 2.412130 0.997426 3.278209 9.130056 0.479253 1.286044 -0.710505 0.034111 0.011210 -0.015440 0.039084 0.003817 -0.010983 -0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817794 2.211427 0.314490 -0.239744 1.660368 -0.167749 1.581587 0.000000 22 H 0.283749 14.626380 17.660317 0.291842 0.698550 0.43917453E+01 0.37505712E+02 1.371202 1.282261 -1.103135 2.469145 0.999828 2.596087 7.016422 0.510856 1.403935 -0.685426 -0.044899 -0.002158 -0.002241 0.045007 0.006940 0.000265 -0.007649 0.020251 -0.044651 -0.018873 -0.000969 0.019842 1.406237 1.894951 -0.129347 -0.085555 1.198778 -0.024914 1.124982 0.000000 23 H 0.173828 7.397780 1.594565 0.157896 1.143801 0.85167034E+01 0.84636342E+02 1.799459 1.709025 -1.052962 2.412130 0.997426 3.278212 9.130077 0.479252 1.286047 -0.710504 -0.034111 0.011210 0.015440 0.039084 -0.003817 -0.010983 0.007604 0.015653 -0.020973 -0.015100 -0.003401 0.018501 1.817798 2.211432 -0.314491 -0.239745 1.660372 0.167750 1.581591 0.000000 24 H 3.976751 6.936380 0.816683 0.291842 0.698550 0.43917437E+01 0.37505699E+02 1.371203 1.282261 -1.103135 2.469145 0.999828 2.596087 7.016424 0.510856 1.403936 -0.685426 0.044899 -0.002158 0.002241 0.045007 -0.006940 0.000265 0.007649 0.020251 -0.044652 -0.018873 -0.000969 0.019842 1.406237 1.894951 0.129347 -0.085555 1.198778 0.024914 1.124982 0.000000 25 C 3.997201 12.640822 9.173830 0.580459 24.215747 0.24737035E+03 0.51263818E+04 7.743612 5.603069 -0.077223 2.029513 0.999520 22.712829 64.344173 0.621022 0.475922 -1.014117 0.018776 -0.068848 -0.007286 0.071733 0.043092 -0.012954 -0.086209 -0.090751 0.135009 -0.090061 -0.038345 0.128405 9.294193 11.303595 -2.387880 -0.723686 9.767888 3.671034 6.811097 0.000001 26 C 3.059891 13.611300 9.757704 0.050139 38.295375 0.40319772E+03 0.92635347E+04 9.925245 6.701664 0.009419 2.008272 0.999406 26.739996 74.964839 0.638218 0.417713 -1.067824 -0.030285 0.016173 0.043299 0.055259 0.011171 -0.001677 -0.030613 -0.004802 -0.019351 -0.032665 -0.001030 0.033695 12.771028 13.064271 -5.298314 -2.834972 16.230715 6.823260 9.018099 -0.000000 27 C 3.266099 14.760186 10.513413 -0.221142 34.937079 0.46853437E+03 0.11259669E+05 9.309408 7.257918 -0.100083 1.927590 0.998801 31.033488 91.160455 0.604516 0.421613 -1.057477 0.010663 -0.008363 0.002702 0.013818 0.007742 0.015333 -0.013424 -0.000199 0.003923 -0.024476 0.007018 0.017457 10.622734 11.825668 -0.822210 0.002465 12.371990 4.565370 7.670546 -0.000003 28 C 2.022033 15.318480 10.696335 0.056466 36.976389 0.39293628E+03 0.89375222E+04 9.634337 6.573342 0.186498 2.071567 0.999504 26.067578 71.862811 0.653024 0.412365 -1.075136 -0.001744 -0.060006 -0.036049 0.070023 0.037052 0.020434 0.003693 0.021815 -0.024507 -0.037922 -0.010947 0.048869 12.411817 10.320609 -3.446830 -1.406496 18.075329 7.302356 8.839512 -0.000001 29 C 1.584054 1.208868 11.311619 0.640183 22.924770 0.23255262E+03 0.47358593E+04 7.463064 5.441323 -0.117861 2.030980 0.999052 21.716618 60.585069 0.629955 0.477440 -1.015363 -0.024576 0.065899 0.038254 0.080062 0.007125 -0.010529 -0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941990 9.364772 -0.936738 0.168456 11.238101 3.725350 6.223098 0.000000 30 C 0.263299 4.950822 9.303169 0.580459 24.215762 0.24737046E+03 0.51263848E+04 7.743617 5.603071 -0.077223 2.029513 0.999520 22.712835 64.344204 0.621022 0.475922 -1.014117 -0.018776 -0.068848 0.007286 0.071733 -0.043092 -0.012954 0.086209 -0.090751 0.135008 -0.090061 -0.038345 0.128405 9.294200 11.303605 2.387888 -0.723690 9.767894 -3.671035 6.811099 0.000000 31 C 1.200609 5.921300 8.719296 0.050139 38.295402 0.40319782E+03 0.92635383E+04 9.925252 6.701666 0.009419 2.008272 0.999406 26.740002 74.964884 0.638217 0.417714 -1.067823 0.030285 0.016173 -0.043299 0.055259 -0.011171 -0.001678 0.030613 -0.004803 -0.019351 -0.032665 -0.001031 0.033695 12.771040 13.064286 5.298322 -2.834975 16.230730 -6.823266 9.018105 0.000000 32 C 0.994401 7.070186 7.963587 -0.221142 34.937105 0.46853468E+03 0.11259679E+05 9.309416 7.257923 -0.100083 1.927589 0.998801 31.033500 91.160541 0.604516 0.421613 -1.057477 -0.010663 -0.008363 -0.002702 0.013818 -0.007742 0.015333 0.013423 -0.000199 0.003923 -0.024475 0.007019 0.017456 10.622745 11.825682 0.822211 0.002466 12.372001 -4.565375 7.670552 -0.000004 33 C 2.238467 7.628480 7.780665 0.056466 36.976398 0.39293628E+03 0.89375229E+04 9.634340 6.573344 0.186499 2.071568 0.999504 26.067578 71.862825 0.653024 0.412365 -1.075136 0.001744 -0.060006 0.036049 0.070023 -0.037052 0.020434 -0.003693 0.021815 -0.024506 -0.037922 -0.010947 0.048869 12.411822 10.320617 3.446834 -1.406498 18.075335 -7.302359 8.839514 -0.000000 34 C 2.676446 8.898868 7.165381 0.640183 22.924767 0.23255256E+03 0.47358581E+04 7.463064 5.441323 -0.117860 2.030980 0.999052 21.716618 60.585078 0.629955 0.477440 -1.015363 0.024576 0.065899 -0.038254 0.080062 -0.007125 -0.010529 0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941991 9.364772 0.936739 0.168455 11.238102 -3.725351 6.223099 0.000000 35 C 4.523799 2.739178 18.412330 0.580459 24.215754 0.24737043E+03 0.51263840E+04 7.743615 5.603070 -0.077223 2.029513 0.999520 22.712833 64.344193 0.621022 0.475922 -1.014117 -0.018776 0.068848 -0.007286 0.071733 0.043092 0.012954 0.086209 -0.090751 0.135008 -0.090061 -0.038345 0.128405 9.294196 11.303598 -2.387881 0.723686 9.767892 -3.671035 6.811099 0.000000 36 C 5.461109 1.768700 0.519204 0.050139 38.295390 0.40319785E+03 0.92635389E+04 9.925249 6.701666 0.009418 2.008272 0.999406 26.740001 74.964870 0.638218 0.417714 -1.067823 0.030285 -0.016174 0.043299 0.055259 0.011171 0.001677 0.030613 -0.004802 -0.019351 -0.032665 -0.001030 0.033695 12.771034 13.064276 -5.298316 2.834973 16.230724 -6.823264 9.018103 0.000000 37 C 5.254901 0.619814 1.274913 -0.221142 34.937105 0.46853479E+03 0.11259681E+05 9.309413 7.257922 -0.100083 1.927589 0.998801 31.033503 91.160520 0.604516 0.421613 -1.057477 -0.010663 0.008363 0.002702 0.013818 0.007742 -0.015333 0.013423 -0.000199 0.003922 -0.024475 0.007019 0.017456 10.622741 11.825673 -0.822211 -0.002465 12.371999 -4.565374 7.670551 -0.000005 38 C 6.498967 0.061520 1.457835 0.056466 36.976389 0.39293626E+03 0.89375218E+04 9.634338 6.573343 0.186498 2.071568 0.999504 26.067577 71.862811 0.653024 0.412365 -1.075136 0.001744 0.060006 -0.036049 0.070023 0.037052 -0.020433 -0.003693 0.021815 -0.024507 -0.037922 -0.010947 0.048869 12.411818 10.320610 -3.446831 1.406497 18.075332 -7.302357 8.839512 0.000001 39 C 6.936946 14.171132 2.073119 0.640183 22.924766 0.23255257E+03 0.47358580E+04 7.463063 5.441323 -0.117861 2.030980 0.999052 21.716614 60.585056 0.629955 0.477440 -1.015363 0.024576 -0.065899 0.038254 0.080062 0.007125 0.010529 0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941990 9.364771 -0.936739 -0.168455 11.238101 -3.725350 6.223098 -0.000000 40 C 8.257701 10.429178 0.064670 0.580459 24.215759 0.24737046E+03 0.51263852E+04 7.743617 5.603072 -0.077224 2.029513 0.999520 22.712839 64.344228 0.621022 0.475922 -1.014117 0.018776 0.068848 0.007286 0.071733 -0.043092 0.012954 -0.086209 -0.090751 0.135008 -0.090060 -0.038345 0.128405 9.294200 11.303602 2.387883 0.723687 9.767897 3.671037 6.811102 0.000000 41 C 7.320391 9.458700 17.957796 0.050139 38.295422 0.40319812E+03 0.92635475E+04 9.925258 6.701670 0.009418 2.008272 0.999406 26.740010 74.964931 0.638217 0.417714 -1.067823 -0.030285 -0.016173 -0.043299 0.055259 -0.011171 0.001678 -0.030613 -0.004802 -0.019351 -0.032665 -0.001031 0.033695 12.771048 13.064289 5.298322 2.834976 16.230742 6.823273 9.018113 0.000000 42 C 7.526599 8.309814 17.202087 -0.221142 34.937138 0.46853522E+03 0.11259696E+05 9.309423 7.257928 -0.100085 1.927589 0.998801 31.033520 91.160633 0.604515 0.421613 -1.057477 0.010663 0.008363 -0.002702 0.013818 -0.007742 -0.015332 -0.013423 -0.000199 0.003922 -0.024475 0.007019 0.017456 10.622754 11.825690 0.822211 -0.002466 12.372013 4.565380 7.670559 -0.000005 43 C 6.282533 7.751520 17.019165 0.056466 36.976385 0.39293613E+03 0.89375188E+04 9.634339 6.573343 0.186499 2.071568 0.999504 26.067572 71.862808 0.653024 0.412365 -1.075136 -0.001744 0.060006 0.036049 0.070023 -0.037052 -0.020434 0.003693 0.021815 -0.024506 -0.037922 -0.010947 0.048869 12.411820 10.320616 3.446834 1.406498 18.075332 7.302357 8.839513 0.000000 44 C 5.844554 6.481132 16.403881 0.640183 22.924770 0.23255261E+03 0.47358591E+04 7.463064 5.441323 -0.117860 2.030980 0.999052 21.716619 60.585075 0.629955 0.477440 -1.015363 -0.024576 -0.065899 -0.038254 0.080062 -0.007124 0.010529 -0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941991 9.364773 0.936740 -0.168455 11.238101 3.725350 6.223099 0.000000 45 C 4.523799 2.739178 9.303169 0.580459 24.215765 0.24737049E+03 0.51263859E+04 7.743618 5.603072 -0.077224 2.029513 0.999520 22.712836 64.344215 0.621022 0.475922 -1.014117 -0.018776 0.068848 0.007286 0.071733 0.043092 -0.012954 -0.086209 -0.090751 0.135008 -0.090060 -0.038345 0.128405 9.294202 11.303608 -2.387889 -0.723690 9.767897 3.671036 6.811100 0.000000 46 C 5.461109 1.768700 8.719296 0.050139 38.295412 0.40319798E+03 0.92635428E+04 9.925253 6.701667 0.009417 2.008272 0.999406 26.740009 74.964903 0.638218 0.417714 -1.067823 0.030285 -0.016174 -0.043298 0.055258 0.011171 -0.001678 -0.030613 -0.004802 -0.019352 -0.032665 -0.001030 0.033695 12.771041 13.064285 -5.298323 -2.834975 16.230732 6.823266 9.018105 0.000001 47 C 5.254901 0.619814 7.963587 -0.221142 34.937109 0.46853485E+03 0.11259683E+05 9.309415 7.257923 -0.100084 1.927589 0.998801 31.033503 91.160524 0.604516 0.421613 -1.057477 -0.010663 0.008363 -0.002702 0.013818 0.007742 0.015333 -0.013423 -0.000198 0.003923 -0.024475 0.007018 0.017457 10.622743 11.825673 -0.822213 0.002463 12.372004 4.565376 7.670552 -0.000004 48 C 6.498967 0.061520 7.780665 0.056466 36.976384 0.39293617E+03 0.89375194E+04 9.634337 6.573342 0.186498 2.071567 0.999504 26.067574 71.862800 0.653024 0.412365 -1.075136 0.001744 0.060006 0.036049 0.070024 0.037052 0.020433 0.003693 0.021815 -0.024507 -0.037922 -0.010947 0.048869 12.411818 10.320608 -3.446832 -1.406498 18.075332 7.302357 8.839512 0.000000 49 C 6.936946 14.171132 7.165381 0.640183 22.924768 0.23255259E+03 0.47358584E+04 7.463063 5.441323 -0.117860 2.030980 0.999052 21.716615 60.585057 0.629955 0.477440 -1.015363 0.024576 -0.065899 -0.038254 0.080062 0.007125 -0.010529 -0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941990 9.364772 -0.936739 0.168455 11.238102 3.725350 6.223098 0.000000 50 C 8.257701 10.429178 9.173830 0.580459 24.215752 0.24737040E+03 0.51263832E+04 7.743615 5.603070 -0.077223 2.029513 0.999520 22.712831 64.344189 0.621022 0.475922 -1.014117 0.018776 0.068848 -0.007286 0.071733 -0.043092 -0.012954 0.086209 -0.090751 0.135008 -0.090061 -0.038345 0.128405 9.294196 11.303598 2.387881 -0.723686 9.767891 -3.671035 6.811099 0.000001 51 C 7.320391 9.458700 9.757704 0.050139 38.295403 0.40319801E+03 0.92635436E+04 9.925252 6.701668 0.009419 2.008272 0.999406 26.740006 74.964898 0.638217 0.417714 -1.067823 -0.030285 -0.016173 0.043299 0.055259 -0.011171 -0.001677 0.030613 -0.004802 -0.019352 -0.032665 -0.001030 0.033695 12.771039 13.064281 5.298318 -2.834974 16.230728 -6.823266 9.018107 -0.000000 52 C 7.526599 8.309814 10.513413 -0.221141 34.937093 0.46853461E+03 0.11259677E+05 9.309413 7.257922 -0.100082 1.927590 0.998801 31.033492 91.160501 0.604516 0.421613 -1.057477 0.010663 0.008363 0.002702 0.013818 -0.007742 0.015333 0.013423 -0.000199 0.003923 -0.024475 0.007019 0.017457 10.622741 11.825674 0.822211 0.002465 12.371998 -4.565374 7.670551 -0.000003 53 C 6.282533 7.751520 10.696335 0.056466 36.976388 0.39293623E+03 0.89375213E+04 9.634338 6.573343 0.186499 2.071568 0.999504 26.067576 71.862813 0.653024 0.412365 -1.075136 -0.001744 0.060006 -0.036049 0.070023 -0.037052 0.020434 -0.003693 0.021815 -0.024507 -0.037922 -0.010947 0.048869 12.411818 10.320611 3.446831 -1.406497 18.075331 -7.302357 8.839513 -0.000001 54 C 5.844554 6.481132 11.311619 0.640183 22.924771 0.23255262E+03 0.47358594E+04 7.463064 5.441323 -0.117860 2.030980 0.999052 21.716618 60.585069 0.629955 0.477440 -1.015363 -0.024576 -0.065899 0.038254 0.080062 -0.007125 -0.010529 0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941991 9.364772 0.936739 0.168456 11.238101 -3.725350 6.223099 0.000000 55 C 3.997201 12.640822 0.064670 0.580459 24.215745 0.24737033E+03 0.51263813E+04 7.743613 5.603069 -0.077223 2.029513 0.999520 22.712828 64.344173 0.621022 0.475922 -1.014117 0.018776 -0.068848 0.007286 0.071733 0.043092 0.012954 0.086209 -0.090751 0.135009 -0.090061 -0.038345 0.128406 9.294193 11.303595 -2.387880 0.723686 9.767889 -3.671034 6.811097 0.000000 56 C 3.059891 13.611300 17.957796 0.050139 38.295373 0.40319770E+03 0.92635339E+04 9.925245 6.701663 0.009420 2.008272 0.999406 26.739995 74.964837 0.638218 0.417713 -1.067824 -0.030285 0.016173 -0.043299 0.055259 0.011171 0.001677 0.030613 -0.004802 -0.019351 -0.032665 -0.001030 0.033695 12.771028 13.064271 -5.298313 2.834971 16.230715 -6.823260 9.018099 0.000000 57 C 3.266099 14.760186 17.202087 -0.221142 34.937089 0.46853452E+03 0.11259673E+05 9.309410 7.257920 -0.100083 1.927589 0.998801 31.033494 91.160482 0.604516 0.421613 -1.057477 0.010663 -0.008363 -0.002702 0.013818 0.007742 -0.015333 0.013424 -0.000199 0.003923 -0.024475 0.007018 0.017457 10.622737 11.825671 -0.822210 -0.002466 12.371993 -4.565372 7.670547 -0.000005 58 C 2.022033 15.318480 17.019165 0.056466 36.976384 0.39293620E+03 0.89375201E+04 9.634337 6.573342 0.186498 2.071568 0.999504 26.067575 71.862803 0.653024 0.412365 -1.075136 -0.001744 -0.060006 0.036049 0.070023 0.037052 -0.020433 -0.003693 0.021815 -0.024507 -0.037922 -0.010947 0.048869 12.411816 10.320609 -3.446830 1.406496 18.075329 -7.302356 8.839511 0.000000 59 C 1.584054 1.208868 16.403881 0.640183 22.924768 0.23255259E+03 0.47358586E+04 7.463064 5.441323 -0.117861 2.030980 0.999052 21.716616 60.585065 0.629955 0.477440 -1.015363 -0.024576 0.065899 -0.038254 0.080062 0.007125 0.010529 0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941991 9.364772 -0.936739 -0.168456 11.238102 -3.725350 6.223098 0.000000 60 C 0.263299 4.950822 18.412330 0.580459 24.215754 0.24737042E+03 0.51263837E+04 7.743615 5.603070 -0.077224 2.029513 0.999520 22.712834 64.344199 0.621022 0.475922 -1.014117 -0.018776 -0.068848 -0.007286 0.071733 -0.043092 0.012954 -0.086209 -0.090751 0.135008 -0.090061 -0.038345 0.128406 9.294196 11.303598 2.387882 0.723686 9.767892 3.671035 6.811099 0.000001 61 C 1.200609 5.921300 0.519204 0.050139 38.295403 0.40319798E+03 0.92635429E+04 9.925253 6.701668 0.009419 2.008272 0.999406 26.740005 74.964895 0.638217 0.417714 -1.067823 0.030285 0.016173 0.043299 0.055259 -0.011171 0.001678 -0.030613 -0.004802 -0.019352 -0.032665 -0.001031 0.033695 12.771039 13.064282 5.298318 2.834974 16.230730 6.823267 9.018107 -0.000000 62 C 0.994401 7.070186 1.274913 -0.221141 34.937099 0.46853464E+03 0.11259678E+05 9.309415 7.257922 -0.100083 1.927589 0.998801 31.033497 91.160530 0.604516 0.421613 -1.057477 -0.010663 -0.008363 0.002702 0.013818 -0.007742 -0.015333 -0.013423 -0.000199 0.003923 -0.024475 0.007019 0.017456 10.622743 11.825680 0.822210 -0.002466 12.371999 4.565374 7.670551 -0.000004 63 C 2.238467 7.628480 1.457835 0.056466 36.976388 0.39293620E+03 0.89375204E+04 9.634339 6.573343 0.186499 2.071568 0.999504 26.067574 71.862811 0.653024 0.412365 -1.075136 0.001744 -0.060006 -0.036049 0.070023 -0.037052 -0.020434 0.003693 0.021815 -0.024506 -0.037922 -0.010947 0.048869 12.411819 10.320615 3.446833 1.406498 18.075331 7.302357 8.839513 0.000000 64 C 2.676446 8.898868 2.073119 0.640183 22.924769 0.23255260E+03 0.47358590E+04 7.463064 5.441323 -0.117860 2.030980 0.999052 21.716619 60.585079 0.629955 0.477440 -1.015363 0.024576 0.065899 0.038254 0.080062 -0.007124 0.010529 -0.067058 -0.004429 0.260880 -0.070174 -0.046408 0.116582 8.941991 9.364773 0.936739 -0.168455 11.238101 3.725350 6.223099 0.000000 65 C 4.002314 11.548842 4.619250 0.904277 18.001707 0.18158675E+03 0.35339032E+04 6.671555 5.014736 -0.154625 2.034880 0.999627 20.548365 59.137046 0.606028 0.519330 -0.977998 -0.009473 0.004169 -0.000000 0.010350 0.064512 -0.000000 0.000000 -0.070423 -0.229265 -0.076422 -0.035285 0.111707 7.808083 7.083965 -1.273003 0.000000 4.528611 -0.000000 11.811672 -0.000000 66 C 0.258186 3.858842 13.857750 0.904277 18.001706 0.18158673E+03 0.35339029E+04 6.671555 5.014736 -0.154625 2.034880 0.999627 20.548365 59.137048 0.606028 0.519330 -0.977998 0.009473 0.004168 -0.000000 0.010350 -0.064512 0.000000 -0.000000 -0.070423 -0.229265 -0.076422 -0.035285 0.111707 7.808083 7.083965 1.273003 -0.000000 4.528611 0.000000 11.811672 -0.000000 67 C 4.518686 3.831158 13.857750 0.904277 18.001707 0.18158676E+03 0.35339034E+04 6.671555 5.014736 -0.154624 2.034880 0.999627 20.548365 59.137046 0.606028 0.519330 -0.977998 0.009473 -0.004168 0.000000 0.010350 0.064512 -0.000000 0.000000 -0.070423 -0.229265 -0.076422 -0.035285 0.111707 7.808083 7.083966 -1.273003 -0.000000 4.528611 0.000000 11.811672 -0.000000 68 C 8.262814 11.521158 4.619250 0.904277 18.001704 0.18158672E+03 0.35339025E+04 6.671555 5.014736 -0.154625 2.034879 0.999627 20.548364 59.137046 0.606028 0.519330 -0.977998 -0.009473 -0.004168 0.000000 0.010350 -0.064512 0.000000 0.000000 -0.070423 -0.229265 -0.076422 -0.035285 0.111707 7.808083 7.083966 1.273003 -0.000000 4.528611 0.000000 11.811671 -0.000000 69 N 1.143518 14.492574 10.071813 -0.113365 26.550613 0.32264041E+03 0.69826026E+04 7.479460 5.805832 -0.037153 2.042277 0.998916 25.183800 67.621936 0.722381 0.391779 -1.089479 0.073898 -0.063427 -0.002401 0.097415 0.013205 -0.005431 0.010587 0.023209 -0.136406 -0.048124 0.007806 0.040318 8.527301 10.412317 -0.971791 0.387120 9.361583 3.151018 5.808002 -0.000002 70 N 1.740840 13.457500 9.489787 -0.231555 35.189331 0.49079074E+03 0.11594988E+05 8.727351 6.995186 0.633965 2.206636 0.999878 27.687933 73.434023 0.693424 0.373881 -1.121412 0.064218 0.169955 0.187064 0.260771 -0.102226 -0.073334 -0.036860 0.056437 -0.126811 -0.142138 0.006489 0.135649 10.027887 11.339723 -1.226746 -0.098314 11.506319 4.101166 7.237618 -0.000008 71 N 3.116982 6.802574 8.405187 -0.113365 26.550633 0.32264067E+03 0.69826100E+04 7.479465 5.805835 -0.037154 2.042277 0.998916 25.183810 67.621986 0.722380 0.391779 -1.089479 -0.073898 -0.063427 0.002401 0.097415 -0.013205 -0.005431 -0.010588 0.023209 -0.136406 -0.048124 0.007806 0.040318 8.527307 10.412328 0.971793 0.387120 9.361588 -3.151020 5.808006 -0.000002 72 N 2.519660 5.767500 8.987213 -0.231554 35.189338 0.49079077E+03 0.11594990E+05 8.727353 6.995187 0.633966 2.206636 0.999878 27.687932 73.434029 0.693424 0.373881 -1.121412 -0.064218 0.169955 -0.187064 0.260771 0.102226 -0.073334 0.036860 0.056436 -0.126812 -0.142138 0.006489 0.135649 10.027890 11.339729 1.226747 -0.098314 11.506322 -4.101167 7.237619 -0.000008 73 N 7.377482 0.887426 0.833313 -0.113365 26.550602 0.32264028E+03 0.69825987E+04 7.479456 5.805830 -0.037152 2.042278 0.998916 25.183794 67.621902 0.722381 0.391779 -1.089480 -0.073898 0.063427 -0.002401 0.097415 0.013205 0.005432 -0.010587 0.023209 -0.136405 -0.048124 0.007806 0.040318 8.527296 10.412311 -0.971790 -0.387120 9.361578 -3.151016 5.808000 -0.000002 74 N 6.780160 1.922500 0.251287 -0.231554 35.189327 0.49079069E+03 0.11594987E+05 8.727351 6.995186 0.633963 2.206636 0.999878 27.687930 73.434018 0.693424 0.373881 -1.121412 -0.064218 -0.169955 0.187064 0.260771 -0.102225 0.073334 0.036860 0.056437 -0.126811 -0.142138 0.006488 0.135649 10.027887 11.339723 -1.226745 0.098313 11.506319 -4.101165 7.237618 -0.000009 75 N 5.404018 8.577426 17.643687 -0.113365 26.550611 0.32264040E+03 0.69826022E+04 7.479459 5.805832 -0.037152 2.042278 0.998916 25.183798 67.621929 0.722381 0.391779 -1.089479 0.073898 0.063427 0.002401 0.097415 -0.013205 0.005431 0.010587 0.023209 -0.136405 -0.048123 0.007806 0.040318 8.527300 10.412319 0.971791 -0.387120 9.361580 3.151017 5.808002 -0.000002 76 N 6.001340 9.612500 18.225713 -0.231554 35.189326 0.49079066E+03 0.11594986E+05 8.727350 6.995186 0.633966 2.206637 0.999878 27.687930 73.434017 0.693424 0.373881 -1.121412 0.064218 -0.169955 -0.187064 0.260771 0.102226 0.073334 -0.036860 0.056436 -0.126811 -0.142138 0.006489 0.135649 10.027886 11.339725 1.226745 0.098313 11.506316 4.101165 7.237617 -0.000008 77 N 7.377482 0.887426 8.405187 -0.113365 26.550602 0.32264029E+03 0.69825988E+04 7.479456 5.805830 -0.037152 2.042278 0.998916 25.183793 67.621898 0.722381 0.391779 -1.089480 -0.073898 0.063427 0.002401 0.097415 0.013205 -0.005432 0.010587 0.023209 -0.136405 -0.048124 0.007806 0.040318 8.527297 10.412311 -0.971790 0.387120 9.361579 3.151016 5.808000 -0.000003 78 N 6.780160 1.922500 8.987213 -0.231554 35.189333 0.49079075E+03 0.11594989E+05 8.727352 6.995187 0.633964 2.206636 0.999878 27.687931 73.434024 0.693424 0.373881 -1.121412 -0.064218 -0.169955 -0.187064 0.260771 -0.102225 -0.073334 -0.036860 0.056437 -0.126811 -0.142138 0.006488 0.135649 10.027888 11.339726 -1.226745 -0.098313 11.506320 4.101166 7.237619 -0.000009 79 N 5.404018 8.577426 10.071813 -0.113365 26.550611 0.32264044E+03 0.69826030E+04 7.479459 5.805832 -0.037152 2.042278 0.998916 25.183799 67.621924 0.722381 0.391779 -1.089480 0.073898 0.063427 -0.002401 0.097415 -0.013205 -0.005432 -0.010588 0.023209 -0.136406 -0.048124 0.007806 0.040318 8.527299 10.412315 0.971790 0.387120 9.361581 -3.151017 5.808002 -0.000002 80 N 6.001340 9.612500 9.489787 -0.231555 35.189329 0.49079073E+03 0.11594988E+05 8.727351 6.995186 0.633966 2.206636 0.999878 27.687932 73.434024 0.693424 0.373881 -1.121412 0.064218 -0.169955 0.187064 0.260771 0.102226 -0.073334 0.036860 0.056437 -0.126811 -0.142138 0.006488 0.135649 10.027886 11.339724 1.226745 -0.098313 11.506318 -4.101165 7.237618 -0.000008 81 N 1.143518 14.492574 17.643687 -0.113365 26.550613 0.32264043E+03 0.69826029E+04 7.479459 5.805832 -0.037153 2.042277 0.998916 25.183800 67.621933 0.722381 0.391779 -1.089480 0.073898 -0.063427 0.002401 0.097415 0.013205 0.005431 -0.010588 0.023209 -0.136405 -0.048124 0.007806 0.040318 8.527300 10.412316 -0.971791 -0.387120 9.361583 -3.151018 5.808002 -0.000002 82 N 1.740840 13.457500 18.225713 -0.231555 35.189328 0.49079069E+03 0.11594987E+05 8.727351 6.995186 0.633964 2.206636 0.999878 27.687930 73.434018 0.693424 0.373881 -1.121412 0.064218 0.169955 -0.187064 0.260771 -0.102226 0.073334 0.036860 0.056437 -0.126811 -0.142138 0.006488 0.135649 10.027887 11.339724 -1.226746 0.098314 11.506320 -4.101166 7.237618 -0.000009 83 N 3.116982 6.802574 0.833313 -0.113365 26.550617 0.32264048E+03 0.69826045E+04 7.479461 5.805833 -0.037152 2.042278 0.998916 25.183801 67.621943 0.722381 0.391779 -1.089479 -0.073898 -0.063427 -0.002401 0.097415 -0.013205 0.005431 0.010588 0.023209 -0.136406 -0.048124 0.007806 0.040318 8.527302 10.412320 0.971791 -0.387120 9.361583 3.151018 5.808003 -0.000002 84 N 2.519660 5.767500 0.251287 -0.231554 35.189333 0.49079078E+03 0.11594990E+05 8.727351 6.995186 0.633966 2.206636 0.999878 27.687934 73.434030 0.693424 0.373881 -1.121412 -0.064218 0.169955 0.187064 0.260771 0.102226 0.073334 -0.036860 0.056437 -0.126812 -0.142138 0.006489 0.135649 10.027887 11.339725 1.226746 0.098313 11.506318 4.101166 7.237618 -0.000008 85 O 5.200366 12.682348 9.421422 -0.552951 30.359673 0.46344264E+03 0.10746037E+05 7.649406 6.626729 0.521792 2.209523 0.997821 27.478594 71.177970 0.743396 0.355332 -1.140740 -0.012537 -0.003125 0.021071 0.024717 0.017563 0.000888 -0.089311 0.110468 -0.032394 -0.122844 0.051126 0.071717 8.301272 13.031234 -1.077183 0.491933 6.489107 0.371915 5.383475 -0.000006 86 O 3.502131 11.779542 8.392253 -0.669440 48.327764 0.74584876E+03 0.19546286E+05 10.752538 8.639845 -0.307680 1.920127 0.994094 30.532249 85.031866 0.622731 0.375312 -1.121371 0.010411 -0.010400 0.076128 0.077538 0.058379 0.013575 -0.014661 -0.118895 0.198585 -0.118200 0.046886 0.071314 12.558523 11.151421 1.608358 1.517129 14.348019 6.154437 12.176128 -0.000007 87 O 0.364699 1.447258 11.254341 -0.648544 37.160264 0.55866268E+03 0.13568289E+05 8.801448 7.305173 0.282526 2.119299 0.996330 28.823281 76.316060 0.704025 0.358214 -1.138871 0.068930 -0.005568 0.012549 0.070284 -0.008140 -0.012700 -0.049906 0.065196 0.126734 -0.076740 0.011867 0.064873 9.862402 14.301365 -3.665201 -0.267335 8.950513 1.277575 6.335327 -0.000004 88 O 2.471090 1.927114 11.801260 -0.591431 35.717530 0.54482930E+03 0.13137826E+05 8.605133 7.258069 0.330192 2.162536 0.995030 27.685906 72.828416 0.700535 0.362588 -1.136442 -0.028381 -0.045104 0.023108 0.058085 0.051091 0.018412 -0.022174 0.018951 0.144418 -0.082396 0.027893 0.054503 9.672346 9.421686 3.658853 2.094943 11.420854 3.400700 8.174497 -0.000006 89 O 3.521729 11.896430 5.742652 -0.722641 47.231262 0.69047199E+03 0.17686444E+05 10.435181 8.165136 0.017437 2.026163 0.995078 30.143670 82.038913 0.660389 0.362086 -1.135500 -0.005650 0.020381 -0.032146 0.038480 0.034314 -0.018942 0.015244 -0.050340 0.070618 -0.061037 0.025661 0.035376 12.462152 10.889191 -0.674247 -3.858286 6.902353 2.106696 19.594911 -0.000009 90 O 7.581134 4.992348 9.055578 -0.552951 30.359705 0.46344315E+03 0.10746052E+05 7.649412 6.626733 0.521791 2.209523 0.997821 27.478604 71.178013 0.743395 0.355332 -1.140739 0.012537 -0.003125 -0.021071 0.024717 -0.017563 0.000888 0.089311 0.110468 -0.032394 -0.122844 0.051126 0.071718 8.301280 13.031249 1.077188 0.491929 6.489112 -0.371916 5.383478 -0.000006 91 O 0.758369 4.089542 10.084747 -0.669440 48.327776 0.74584912E+03 0.19546297E+05 10.752540 8.639847 -0.307680 1.920127 0.994094 30.532248 85.031863 0.622731 0.375312 -1.121371 -0.010411 -0.010400 -0.076128 0.077538 -0.058379 0.013575 0.014661 -0.118895 0.198586 -0.118200 0.046886 0.071314 12.558526 11.151423 -1.608356 1.517128 14.348020 -6.154440 12.176134 -0.000008 92 O 3.895801 9.137258 7.222659 -0.648544 37.160324 0.55866373E+03 0.13568322E+05 8.801460 7.305182 0.282524 2.119298 0.996330 28.823294 76.316129 0.704024 0.358214 -1.138871 -0.068930 -0.005568 -0.012549 0.070284 0.008140 -0.012699 0.049905 0.065197 0.126734 -0.076740 0.011867 0.064873 9.862417 14.301387 3.665209 -0.267337 8.950528 -1.277578 6.335335 -0.000005 93 O 1.789410 9.617114 6.675740 -0.591431 35.717541 0.54482950E+03 0.13137832E+05 8.605135 7.258071 0.330191 2.162535 0.995030 27.685906 72.828425 0.700535 0.362588 -1.136441 0.028381 -0.045104 -0.023108 0.058085 -0.051091 0.018412 0.022174 0.018950 0.144418 -0.082396 0.027893 0.054503 9.672349 9.421690 -3.658855 2.094944 11.420858 -3.400702 8.174500 -0.000005 94 O 0.738771 4.206430 12.734348 -0.722641 47.231269 0.69047209E+03 0.17686447E+05 10.435183 8.165137 0.017437 2.026163 0.995078 30.143669 82.038916 0.660388 0.362086 -1.135500 0.005650 0.020381 0.032146 0.038480 -0.034314 -0.018942 -0.015244 -0.050340 0.070619 -0.061037 0.025661 0.035376 12.462155 10.889193 0.674246 -3.858287 6.902354 -2.106697 19.594917 -0.000009 95 O 3.320634 2.697652 0.182922 -0.552951 30.359648 0.46344216E+03 0.10746023E+05 7.649401 6.626725 0.521795 2.209524 0.997821 27.478586 71.177933 0.743396 0.355331 -1.140740 0.012536 0.003125 0.021071 0.024717 0.017563 -0.000888 0.089311 0.110468 -0.032393 -0.122844 0.051127 0.071717 8.301266 13.031225 -1.077183 -0.491933 6.489102 -0.371914 5.383471 -0.000006 96 O 5.018869 3.600458 17.630753 -0.669441 48.327775 0.74584896E+03 0.19546293E+05 10.752541 8.639847 -0.307679 1.920127 0.994094 30.532252 85.031881 0.622730 0.375312 -1.121371 -0.010412 0.010400 0.076129 0.077538 0.058379 -0.013575 0.014661 -0.118895 0.198586 -0.118200 0.046886 0.071314 12.558526 11.151424 1.608358 -1.517128 14.348023 -6.154439 12.176131 -0.000008 97 O 8.156301 13.932742 2.015841 -0.648544 37.160252 0.55866246E+03 0.13568282E+05 8.801445 7.305171 0.282527 2.119299 0.996330 28.823280 76.316048 0.704025 0.358214 -1.138871 -0.068930 0.005569 0.012549 0.070284 -0.008139 0.012699 0.049906 0.065196 0.126734 -0.076740 0.011867 0.064873 9.862399 14.301361 -3.665200 0.267335 8.950510 -1.277574 6.335325 -0.000005 98 O 6.049910 13.452886 2.562760 -0.591431 35.717516 0.54482905E+03 0.13137818E+05 8.605130 7.258068 0.330193 2.162536 0.995030 27.685900 72.828394 0.700535 0.362588 -1.136442 0.028381 0.045104 0.023108 0.058085 0.051091 -0.018412 0.022174 0.018951 0.144418 -0.082396 0.027893 0.054503 9.672343 9.421683 3.658852 -2.094942 11.420851 -3.400699 8.174495 -0.000005 99 O 4.999271 3.483570 14.981152 -0.722641 47.231266 0.69047206E+03 0.17686446E+05 10.435182 8.165137 0.017436 2.026163 0.995078 30.143670 82.038917 0.660389 0.362086 -1.135500 0.005650 -0.020381 -0.032146 0.038480 0.034314 0.018942 -0.015244 -0.050340 0.070619 -0.061037 0.025662 0.035376 12.462153 10.889192 -0.674246 3.858286 6.902354 -2.106697 19.594914 -0.000009 100 O 0.939866 10.387652 18.294078 -0.552951 30.359703 0.46344320E+03 0.10746054E+05 7.649412 6.626734 0.521792 2.209523 0.997821 27.478603 71.178010 0.743395 0.355332 -1.140739 -0.012537 0.003125 -0.021071 0.024717 -0.017563 -0.000888 -0.089311 0.110468 -0.032394 -0.122844 0.051127 0.071717 8.301279 13.031246 1.077186 -0.491932 6.489112 0.371915 5.383478 -0.000005 101 O 7.762631 11.290458 0.846247 -0.669440 48.327774 0.74584887E+03 0.19546290E+05 10.752541 8.639847 -0.307681 1.920127 0.994094 30.532249 85.031877 0.622730 0.375312 -1.121371 0.010411 0.010400 -0.076128 0.077538 -0.058379 -0.013575 -0.014661 -0.118895 0.198585 -0.118200 0.046886 0.071314 12.558528 11.151424 -1.608359 -1.517129 14.348025 6.154441 12.176133 -0.000009 102 O 4.625199 6.242742 16.461159 -0.648544 37.160291 0.55866312E+03 0.13568303E+05 8.801454 7.305177 0.282524 2.119298 0.996330 28.823286 76.316088 0.704025 0.358214 -1.138871 0.068930 0.005568 -0.012549 0.070284 0.008140 0.012699 -0.049905 0.065196 0.126733 -0.076740 0.011867 0.064873 9.862409 14.301377 3.665205 0.267336 8.950519 1.277576 6.335331 -0.000005 103 O 6.731590 5.762886 15.914240 -0.591431 35.717548 0.54482964E+03 0.13137836E+05 8.605136 7.258072 0.330192 2.162535 0.995030 27.685911 72.828438 0.700535 0.362588 -1.136441 -0.028381 0.045104 -0.023108 0.058085 -0.051091 -0.018412 -0.022174 0.018951 0.144418 -0.082396 0.027893 0.054503 9.672350 9.421690 -3.658854 -2.094944 11.420859 3.400702 8.174500 -0.000005 104 O 7.782229 11.173570 3.495848 -0.722641 47.231279 0.69047225E+03 0.17686453E+05 10.435185 8.165138 0.017437 2.026163 0.995078 30.143671 82.038925 0.660388 0.362086 -1.135500 -0.005650 -0.020381 0.032147 0.038480 -0.034314 0.018942 0.015244 -0.050340 0.070618 -0.061037 0.025661 0.035376 12.462156 10.889195 0.674247 3.858287 6.902355 2.106698 19.594920 -0.000009 105 O 3.320634 2.697652 9.055578 -0.552951 30.359668 0.46344244E+03 0.10746032E+05 7.649405 6.626727 0.521794 2.209524 0.997821 27.478592 71.177961 0.743396 0.355331 -1.140740 0.012536 0.003125 -0.021071 0.024717 0.017563 0.000889 -0.089311 0.110468 -0.032394 -0.122844 0.051127 0.071717 8.301271 13.031236 -1.077186 0.491929 6.489106 0.371915 5.383473 -0.000006 106 O 5.018869 3.600458 10.084747 -0.669440 48.327792 0.74584944E+03 0.19546309E+05 10.752544 8.639850 -0.307680 1.920127 0.994094 30.532251 85.031887 0.622730 0.375312 -1.121371 -0.010411 0.010400 -0.076128 0.077538 0.058379 0.013575 -0.014662 -0.118895 0.198585 -0.118200 0.046886 0.071314 12.558530 11.151428 1.608356 1.517128 14.348025 6.154442 12.176138 -0.000008 107 O 8.156301 13.932742 7.222659 -0.648544 37.160237 0.55866219E+03 0.13568274E+05 8.801442 7.305169 0.282526 2.119299 0.996330 28.823276 76.316029 0.704025 0.358214 -1.138871 -0.068930 0.005569 -0.012549 0.070284 -0.008139 -0.012699 -0.049906 0.065195 0.126734 -0.076740 0.011866 0.064873 9.862395 14.301356 -3.665198 -0.267335 8.950507 1.277574 6.335323 -0.000004 108 O 6.049910 13.452886 6.675740 -0.591431 35.717534 0.54482938E+03 0.13137828E+05 8.605133 7.258069 0.330193 2.162536 0.995030 27.685909 72.828423 0.700535 0.362588 -1.136442 0.028381 0.045104 -0.023108 0.058085 0.051091 0.018412 -0.022174 0.018951 0.144418 -0.082396 0.027893 0.054503 9.672346 9.421686 3.658853 2.094943 11.420856 3.400701 8.174497 -0.000006 109 O 4.999271 3.483570 12.734348 -0.722641 47.231254 0.69047182E+03 0.17686439E+05 10.435180 8.165135 0.017436 2.026163 0.995078 30.143665 82.038898 0.660389 0.362086 -1.135500 0.005650 -0.020381 0.032146 0.038480 0.034314 -0.018942 0.015245 -0.050340 0.070618 -0.061037 0.025661 0.035376 12.462151 10.889190 -0.674246 -3.858286 6.902352 2.106696 19.594911 -0.000009 110 O 0.939866 10.387652 9.421422 -0.552951 30.359647 0.46344213E+03 0.10746022E+05 7.649399 6.626724 0.521795 2.209524 0.997821 27.478590 71.177937 0.743396 0.355331 -1.140740 -0.012536 0.003125 0.021071 0.024717 -0.017563 0.000889 0.089311 0.110468 -0.032394 -0.122844 0.051127 0.071717 8.301265 13.031223 1.077182 0.491932 6.489101 -0.371914 5.383470 -0.000005 111 O 7.762631 11.290458 8.392253 -0.669440 48.327766 0.74584879E+03 0.19546287E+05 10.752539 8.639846 -0.307680 1.920127 0.994094 30.532248 85.031868 0.622731 0.375312 -1.121371 0.010411 0.010400 0.076129 0.077538 -0.058379 0.013575 0.014662 -0.118895 0.198585 -0.118200 0.046886 0.071314 12.558524 11.151422 -1.608358 1.517128 14.348020 -6.154438 12.176130 -0.000008 112 O 4.625199 6.242742 11.254341 -0.648544 37.160259 0.55866259E+03 0.13568286E+05 8.801447 7.305173 0.282526 2.119299 0.996330 28.823279 76.316052 0.704025 0.358214 -1.138871 0.068930 0.005568 0.012549 0.070284 0.008140 -0.012699 0.049905 0.065196 0.126733 -0.076740 0.011867 0.064873 9.862401 14.301365 3.665201 -0.267335 8.950512 -1.277575 6.335327 -0.000005 113 O 6.731590 5.762886 11.801260 -0.591431 35.717527 0.54482925E+03 0.13137824E+05 8.605132 7.258069 0.330193 2.162536 0.995030 27.685904 72.828410 0.700535 0.362588 -1.136442 -0.028381 0.045104 0.023108 0.058085 -0.051091 0.018412 0.022174 0.018951 0.144418 -0.082396 0.027892 0.054503 9.672345 9.421686 -3.658853 2.094943 11.420853 -3.400700 8.174497 -0.000005 114 O 7.782229 11.173570 5.742652 -0.722641 47.231282 0.69047231E+03 0.17686455E+05 10.435185 8.165139 0.017436 2.026163 0.995078 30.143672 82.038929 0.660388 0.362086 -1.135500 -0.005650 -0.020381 -0.032147 0.038480 -0.034314 -0.018942 -0.015244 -0.050340 0.070619 -0.061037 0.025661 0.035376 12.462157 10.889196 0.674247 -3.858287 6.902355 -2.106697 19.594920 -0.000010 115 O 5.200366 12.682348 18.294078 -0.552951 30.359670 0.46344256E+03 0.10746035E+05 7.649405 6.626729 0.521794 2.209524 0.997821 27.478592 71.177962 0.743396 0.355332 -1.140740 -0.012537 -0.003125 -0.021071 0.024717 0.017563 -0.000888 0.089311 0.110468 -0.032393 -0.122844 0.051127 0.071717 8.301271 13.031233 -1.077183 -0.491933 6.489106 -0.371915 5.383474 -0.000006 116 O 3.502131 11.779542 0.846247 -0.669441 48.327775 0.74584896E+03 0.19546293E+05 10.752540 8.639847 -0.307680 1.920127 0.994094 30.532252 85.031879 0.622731 0.375312 -1.121371 0.010411 -0.010400 -0.076128 0.077538 0.058379 -0.013575 0.014661 -0.118895 0.198586 -0.118200 0.046886 0.071314 12.558525 11.151424 1.608359 -1.517129 14.348021 -6.154438 12.176130 -0.000008 117 O 0.364699 1.447258 16.461159 -0.648544 37.160263 0.55866266E+03 0.13568288E+05 8.801447 7.305173 0.282527 2.119299 0.996330 28.823282 76.316060 0.704025 0.358214 -1.138871 0.068930 -0.005569 -0.012549 0.070284 -0.008139 0.012699 0.049906 0.065196 0.126734 -0.076740 0.011866 0.064873 9.862401 14.301364 -3.665201 0.267335 8.950513 -1.277575 6.335326 -0.000004 118 O 2.471090 1.927114 15.914240 -0.591431 35.717526 0.54482923E+03 0.13137824E+05 8.605132 7.258068 0.330193 2.162536 0.995030 27.685905 72.828410 0.700535 0.362588 -1.136442 -0.028381 -0.045104 -0.023108 0.058085 0.051091 -0.018412 0.022174 0.018951 0.144419 -0.082396 0.027893 0.054503 9.672345 9.421685 3.658853 -2.094943 11.420853 -3.400700 8.174496 -0.000006 119 O 3.521729 11.896430 3.495848 -0.722641 47.231255 0.69047186E+03 0.17686440E+05 10.435180 8.165135 0.017437 2.026163 0.995078 30.143667 82.038902 0.660389 0.362086 -1.135500 -0.005650 0.020381 0.032146 0.038480 0.034314 0.018942 -0.015244 -0.050340 0.070619 -0.061037 0.025661 0.035376 12.462151 10.889190 -0.674246 3.858286 6.902352 -2.106696 19.594910 -0.000009 120 O 7.581134 4.992348 0.182922 -0.552951 30.359684 0.46344284E+03 0.10746043E+05 7.649408 6.626730 0.521793 2.209523 0.997821 27.478599 71.177986 0.743396 0.355331 -1.140740 0.012536 -0.003125 0.021071 0.024717 -0.017563 -0.000888 -0.089311 0.110468 -0.032394 -0.122844 0.051127 0.071717 8.301274 13.031237 1.077185 -0.491932 6.489108 0.371915 5.383476 -0.000006 121 O 0.758369 4.089542 17.630753 -0.669440 48.327760 0.74584864E+03 0.19546282E+05 10.752539 8.639845 -0.307680 1.920127 0.994094 30.532246 85.031860 0.622731 0.375312 -1.121371 -0.010411 -0.010400 0.076128 0.077538 -0.058379 -0.013575 -0.014662 -0.118895 0.198586 -0.118200 0.046886 0.071314 12.558524 11.151421 -1.608358 -1.517129 14.348020 6.154438 12.176130 -0.000008 122 O 3.895801 9.137258 2.015841 -0.648544 37.160308 0.55866345E+03 0.13568313E+05 8.801457 7.305180 0.282525 2.119298 0.996330 28.823290 76.316110 0.704024 0.358214 -1.138871 -0.068930 -0.005568 0.012549 0.070284 0.008140 0.012699 -0.049905 0.065196 0.126734 -0.076740 0.011867 0.064873 9.862413 14.301383 3.665207 0.267336 8.950523 1.277577 6.335333 -0.000005 123 O 1.789410 9.617114 2.562760 -0.591431 35.717532 0.54482934E+03 0.13137827E+05 8.605133 7.258070 0.330192 2.162536 0.995030 27.685904 72.828414 0.700535 0.362588 -1.136441 0.028381 -0.045104 0.023108 0.058085 -0.051091 -0.018412 -0.022174 0.018951 0.144418 -0.082396 0.027893 0.054503 9.672347 9.421688 -3.658853 -2.094943 11.420854 3.400700 8.174498 -0.000005 124 O 0.738771 4.206430 14.981152 -0.722641 47.231288 0.69047241E+03 0.17686458E+05 10.435186 8.165140 0.017436 2.026163 0.995078 30.143673 82.038936 0.660388 0.362086 -1.135500 0.005650 0.020381 -0.032146 0.038480 -0.034314 0.018942 0.015244 -0.050340 0.070619 -0.061037 0.025661 0.035376 12.462159 10.889197 0.674247 3.858288 6.902356 2.106698 19.594923 -0.000009 125 O 5.081924 10.853666 4.619250 -0.730359 38.112977 0.64416435E+03 0.16211779E+05 8.962500 7.841700 0.124813 2.068937 0.994004 29.742061 80.160867 0.679856 0.357977 -1.139068 0.008335 -0.013414 -0.000000 0.015793 -0.012076 0.000000 0.000000 0.014972 -0.287731 -0.095910 0.033747 0.062163 9.769942 12.449414 -2.138626 -0.000000 6.745472 0.000000 10.114940 -0.000015 126 O 7.699576 3.163666 13.857750 -0.730359 38.112964 0.64416406E+03 0.16211770E+05 8.962497 7.841697 0.124812 2.068937 0.994004 29.742060 80.160855 0.679856 0.357977 -1.139068 -0.008335 -0.013414 0.000000 0.015793 0.012076 0.000000 0.000000 0.014972 -0.287731 -0.095910 0.033747 0.062163 9.769939 12.449410 2.138625 0.000000 6.745470 0.000000 10.114936 -0.000016 127 O 3.439076 4.526334 13.857750 -0.730358 38.112959 0.64416397E+03 0.16211767E+05 8.962497 7.841697 0.124813 2.068937 0.994004 29.742055 80.160842 0.679856 0.357977 -1.139068 -0.008335 0.013414 -0.000000 0.015793 -0.012076 0.000000 -0.000000 0.014972 -0.287731 -0.095910 0.033747 0.062163 9.769938 12.449410 -2.138625 -0.000000 6.745470 0.000000 10.114935 -0.000015 128 O 0.821424 12.216334 4.619250 -0.730359 38.112954 0.64416386E+03 0.16211763E+05 8.962495 7.841696 0.124812 2.068937 0.994004 29.742057 80.160842 0.679857 0.357977 -1.139068 0.008335 0.013414 -0.000000 0.015793 0.012076 -0.000000 0.000000 0.014972 -0.287731 -0.095910 0.033747 0.062163 9.769936 12.449408 2.138625 0.000000 6.745469 0.000000 10.114933 -0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000020 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 123624 The rms potential error without charges in kcal/mol is= 3.94703 The rms potential error with partial charges in kcal/mol is= 1.38327 The RRMSE value at monopole order= 0.35046 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37925 The RRMSE value at monopole order with cloud penetration is= 0.34944 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43669 The RRMSE value at dipole order= 0.11064 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42184 The RRMSE value at dipole order with cloud penetration= 0.10688 ****************************************************** 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.