146 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.723700 0.000000 0.000000 }, { 0.000000 13.448100 0.000000 }, { 0.000000 0.000000 13.448100 }] Cu 8.119021 4.667970 9.800706 0.280400 Cu 8.119021 2.056080 10.371444 0.280399 Cu 2.757171 3.647394 11.392020 0.280398 Cu 2.757171 3.076656 8.780130 0.280395 Cu 2.604679 8.780130 3.647394 0.280397 Cu 2.604679 11.392020 3.076656 0.280399 Cu 7.966529 9.800706 2.056080 0.280400 Cu 7.966529 10.371444 4.667970 0.280397 H 5.689995 6.503501 10.346968 0.110865 H 5.417613 9.068054 7.315766 0.129044 H 7.237425 7.996240 6.364986 0.101841 H 8.301216 6.320607 7.477144 0.092395 H 4.122190 10.095489 8.602750 0.098436 H 2.988695 9.038468 8.328408 0.097119 H 5.689995 0.220549 9.825182 0.110865 H 5.417613 11.104096 12.856384 0.129044 H 7.237425 12.175910 0.359064 0.101840 H 8.301216 0.403443 12.695006 0.092395 H 4.122190 10.076661 11.569400 0.098436 H 2.988695 11.133682 11.843742 0.097119 H 0.328145 3.101132 13.227551 0.110864 H 0.055763 6.132334 2.344004 0.129044 H 1.875575 7.083114 1.272190 0.101841 H 2.939366 5.970956 13.044657 0.092395 H 9.484040 4.845350 3.371439 0.098436 H 8.350545 5.119692 2.314418 0.097119 H 0.328145 3.622918 6.944599 0.110864 H 0.055763 0.591716 4.380046 0.129044 H 1.875575 13.089036 5.451860 0.101840 H 2.939366 0.753094 7.127493 0.092395 H 9.484040 1.878700 3.352611 0.098436 H 8.350545 1.604358 4.409632 0.097119 H 5.033705 6.944599 3.101132 0.110864 H 5.306087 4.380046 6.132334 0.129044 H 3.486275 5.451860 7.083114 0.101840 H 2.422484 7.127493 5.970956 0.092395 H 6.601510 3.352611 4.845350 0.098435 H 7.735005 4.409632 5.119692 0.097119 H 5.033705 13.227551 3.622918 0.110865 H 5.306087 2.344004 0.591716 0.129044 H 3.486275 1.272190 13.089036 0.101840 H 2.422484 13.044657 0.753094 0.092395 H 6.601510 3.371439 1.878700 0.098436 H 7.735005 2.314418 1.604358 0.097119 H 10.395555 10.346968 0.220549 0.110864 H 10.667937 7.315766 11.104096 0.129044 H 8.848125 6.364986 12.175910 0.101840 H 7.784334 7.477144 0.403443 0.092395 H 1.239660 8.602750 10.076661 0.098436 H 2.373155 8.328408 11.133682 0.097120 H 10.395555 9.825182 6.503501 0.110864 H 10.667937 12.856384 9.068054 0.129044 H 8.848125 0.359064 7.996240 0.101840 H 7.784334 12.695006 6.320607 0.092395 H 1.239660 11.569400 10.095489 0.098436 H 2.373155 11.843742 9.038468 0.097120 C 5.813318 3.877087 11.772467 0.280746 C 6.024575 6.832980 9.544117 -0.052692 C 5.382225 7.906138 8.959124 0.238406 C 5.832620 8.357994 7.750140 -0.189342 C 6.921076 7.724589 7.197423 -0.087306 C 7.543051 6.705223 7.855035 0.021946 C 3.547400 9.433842 9.016951 -0.078466 C 5.813318 2.846963 8.399683 0.280745 C 6.024575 13.339170 10.628033 -0.052691 C 5.382225 12.266012 11.213026 0.238406 C 5.832620 11.814156 12.422010 -0.189342 C 6.921076 12.447561 12.974727 -0.087307 C 7.543051 0.018827 12.317115 0.021945 C 3.547400 10.738308 11.155199 -0.078466 C 0.451468 1.675633 10.601137 0.280743 C 0.662725 3.903983 0.108930 -0.052691 C 0.020375 4.488976 1.182088 0.238406 C 0.470770 5.697960 1.633944 -0.189342 C 1.559226 6.250677 1.000539 -0.087307 C 2.181201 5.593065 -0.018827 0.021946 C 8.909250 4.431149 2.709792 -0.078466 C 0.451468 5.048417 9.571013 0.280743 C 0.662725 2.820067 6.615120 -0.052691 C 0.020375 2.235074 5.541962 0.238406 C 0.470770 1.026090 5.090106 -0.189342 C 1.559226 0.473373 5.723511 -0.087307 C 2.181201 1.130985 6.742877 0.021946 C 8.909250 2.292901 4.014258 -0.078466 C 4.910382 9.571013 1.675633 0.280744 C 4.699125 6.615120 3.903983 -0.052691 C 5.341475 5.541962 4.488976 0.238406 C 4.891080 5.090106 5.697960 -0.189342 C 3.802624 5.723511 6.250677 -0.087307 C 3.180649 6.742877 5.593065 0.021945 C 7.176300 4.014258 4.431149 -0.078466 C 4.910382 10.601137 5.048417 0.280743 C 4.699125 0.108930 2.820067 -0.052691 C 5.341475 1.182088 2.235074 0.238406 C 4.891080 1.633944 1.026090 -0.189342 C 3.802624 1.000539 0.473373 -0.087306 C 3.180649 -0.018827 1.130985 0.021946 C 7.176300 2.709792 2.292901 -0.078466 C 10.272232 11.772467 2.846963 0.280745 C 10.060975 9.544117 13.339170 -0.052691 C -0.020375 8.959124 12.266012 0.238406 C 10.252930 7.750140 11.814156 -0.189342 C 9.164474 7.197423 12.447561 -0.087307 C 8.542499 7.855035 0.018827 0.021946 C 1.814450 9.016951 10.738308 -0.078466 C 10.272232 8.399683 3.877087 0.280743 C 10.060975 10.628033 6.832980 -0.052691 C -0.020375 11.213026 7.906138 0.238406 C 10.252930 12.422010 8.357994 -0.189342 C 9.164474 12.974727 7.724589 -0.087307 C 8.542499 12.317115 6.705223 0.021945 C 1.814450 11.155199 9.433842 -0.078466 C 2.680925 10.086075 10.086075 0.087814 C 8.042775 3.362025 3.362025 0.087814 S 7.469700 3.922542 11.929272 -0.307643 S 7.469700 2.801508 8.242878 -0.307643 S 2.107850 1.518828 10.646592 -0.307645 S 2.107850 5.205222 9.525558 -0.307644 S 3.254000 9.525558 1.518828 -0.307644 S 3.254000 10.646592 5.205222 -0.307644 S 8.615850 11.929272 2.801508 -0.307645 S 8.615850 8.242878 3.922542 -0.307644 N 4.671244 3.834053 11.690433 -0.412194 N 7.096945 6.246642 9.018296 -0.151924 N 4.671244 2.889997 8.481717 -0.412192 N 7.096945 0.477408 11.153854 -0.151923 N 10.033094 1.757667 10.558103 -0.412189 N 1.735095 4.429804 12.970692 -0.151925 N 10.033094 4.966383 9.614047 -0.412189 N 1.735095 2.294246 7.201458 -0.151923 N 6.052456 9.614047 1.757667 -0.412193 N 3.626755 7.201458 4.429804 -0.151923 N 6.052456 10.558103 4.966383 -0.412189 N 3.626755 12.970692 2.294246 -0.151925 N 0.690606 11.690433 2.889997 -0.412193 N 8.988605 9.018296 0.477408 -0.151925 N 0.690606 8.481717 3.834053 -0.412189 N 8.988605 11.153854 6.246642 -0.151923 O 4.335592 8.423890 9.649012 -0.193581 O 4.335592 11.748260 10.523138 -0.193581 O 9.697442 3.799088 1.699840 -0.193582 O 9.697442 2.924962 5.024210 -0.193582 O 6.388108 5.024210 3.799088 -0.193581 O 6.388108 1.699840 2.924962 -0.193581 O 1.026258 9.649012 11.748260 -0.193581 O 1.026258 10.523138 8.423890 -0.193582 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 Cu 8.119021 4.667970 9.800706 0.280400 105.299025 0.21752055E+04 0.71977980E+05 19.278648 16.276369 0.840340 2.039591 0.997971 55.408725 154.984078 0.405285 0.456716 -1.105000 0.048371 0.000350 -0.016864 0.051228 0.034800 -0.015106 0.017046 0.088885 0.103551 -0.077673 0.030257 0.047417 21.751002 24.356889 -0.698984 1.572616 24.501945 -4.117764 16.394172 0.000014 2 Cu 8.119021 2.056080 10.371444 0.280399 105.299000 0.21752051E+04 0.71977971E+05 19.278655 16.276376 0.840334 2.039590 0.997971 55.408705 154.984072 0.405285 0.456716 -1.105000 0.048371 -0.000351 0.016864 0.051228 -0.034800 0.015106 0.017046 0.088885 0.103553 -0.077674 0.030257 0.047416 21.751009 24.356894 0.698983 -1.572618 24.501954 -4.117766 16.394179 0.000016 3 Cu 2.757171 3.647394 11.392020 0.280398 105.300587 0.21752427E+04 0.71979466E+05 19.278731 16.276424 0.840404 2.039606 0.997971 55.409370 154.985778 0.405288 0.456711 -1.105004 0.048370 0.016867 0.000354 0.051228 0.015107 0.034801 -0.017044 -0.007327 -0.185113 -0.077676 0.030256 0.047420 21.751108 24.357009 -1.572628 -0.698993 16.394242 4.117793 24.502072 0.000005 4 Cu 2.757171 3.076656 8.780130 0.280395 105.300095 0.21752320E+04 0.71979065E+05 19.278739 16.276439 0.840358 2.039594 0.997971 55.409130 154.985348 0.405285 0.456714 -1.105002 0.048370 -0.016865 -0.000356 0.051228 -0.015106 -0.034802 -0.017048 -0.007333 -0.185116 -0.077679 0.030260 0.047419 21.751111 24.356989 1.572624 0.698989 16.394253 4.117793 24.502090 0.000009 5 Cu 2.604679 8.780130 3.647394 0.280397 105.299335 0.21752139E+04 0.71978339E+05 19.278694 16.276408 0.840331 2.039588 0.997971 55.408824 154.984517 0.405284 0.456716 -1.105000 -0.048371 -0.000354 0.016864 0.051228 0.034801 -0.015106 0.017048 0.088887 0.103560 -0.077677 0.030260 0.047418 21.751054 24.356928 -0.698983 1.572617 24.502019 -4.117776 16.394215 0.000013 6 Cu 2.604679 11.392020 3.076656 0.280399 105.300080 0.21752303E+04 0.71978965E+05 19.278696 16.276398 0.840390 2.039603 0.997971 55.409168 154.985195 0.405287 0.456712 -1.105003 -0.048371 0.000352 -0.016866 0.051228 -0.034800 0.015106 0.017044 0.088890 0.103546 -0.077674 0.030256 0.047418 21.751066 24.356969 0.698989 -1.572625 24.502016 -4.117781 16.394211 0.000009 7 Cu 7.966529 9.800706 2.056080 0.280400 105.300022 0.21752288E+04 0.71978900E+05 19.278690 16.276393 0.840391 2.039603 0.997971 55.409148 154.985125 0.405287 0.456712 -1.105003 -0.048371 -0.016867 -0.000352 0.051228 0.015107 0.034800 -0.017044 -0.007327 -0.185107 -0.077674 0.030255 0.047419 21.751059 24.356964 -1.572622 -0.698991 16.394206 4.117781 24.502006 0.000008 8 Cu 7.966529 10.371444 4.667970 0.280397 105.299380 0.21752148E+04 0.71978373E+05 19.278699 16.276411 0.840332 2.039588 0.997971 55.408837 154.984560 0.405284 0.456716 -1.105000 -0.048371 0.016864 0.000354 0.051227 -0.015106 -0.034801 -0.017048 -0.007335 -0.185113 -0.077677 0.030259 0.047418 21.751060 24.356938 1.572621 0.698985 16.394218 4.117778 24.502024 0.000013 9 H 5.689995 6.503501 10.346968 0.110865 1.160070 0.86715850E+01 0.87456873E+02 1.870182 1.757393 -1.250646 2.292211 0.994572 3.698056 10.729085 0.454716 1.335581 -0.696642 -0.016674 -0.015727 0.034579 0.041486 -0.002046 -0.009221 -0.003082 0.001710 0.024816 -0.010417 -0.003121 0.013538 1.902810 1.659800 0.064113 -0.293248 1.766912 -0.413533 2.281718 -0.000000 10 H 5.417613 9.068054 7.315766 0.129044 0.949588 0.69747537E+01 0.67264751E+02 1.689869 1.616791 -1.270553 2.284711 0.994889 3.706547 10.853700 0.451895 1.405432 -0.681192 -0.010434 0.025292 -0.019547 0.033625 -0.006488 -0.002234 -0.004242 -0.006694 0.005594 -0.009740 0.002090 0.007650 1.707929 1.598609 -0.357258 0.052449 1.874822 -0.286582 1.650355 -0.000000 11 H 7.237425 7.996240 6.364986 0.101841 1.045355 0.75063034E+01 0.73608597E+02 1.774220 1.653748 -1.401537 2.196699 0.993793 3.979674 11.686686 0.457151 1.366292 -0.687174 0.006378 0.009281 -0.031661 0.033604 -0.011077 0.000217 -0.003772 0.004627 0.019305 -0.014903 0.004844 0.010059 1.828748 1.593764 0.114230 -0.389242 1.590374 -0.310149 2.302105 0.000001 12 H 8.301216 6.320607 7.477144 0.092395 1.224671 0.90923658E+01 0.92142778E+02 1.887882 1.761631 -1.048077 2.372608 0.996912 3.664878 10.416264 0.472213 1.279924 -0.709067 0.038196 -0.013707 -0.019508 0.045027 -0.009546 -0.013496 -0.004195 0.015810 0.011474 -0.019048 -0.000078 0.019126 1.935506 2.273866 -0.460794 -0.339825 1.789418 0.180587 1.743235 0.000000 13 H 4.122190 10.095489 8.602750 0.098436 1.181944 0.97572533E+01 0.10152422E+03 1.906211 1.869807 -1.268382 2.266572 0.993163 3.950929 11.707843 0.438094 1.343684 -0.694407 0.022143 0.024501 -0.014082 0.035902 0.001692 -0.003752 -0.012353 0.009518 -0.029237 -0.018286 0.005588 0.012698 1.918267 1.980170 0.181794 -0.294861 2.005150 -0.089244 1.769482 -0.000001 14 H 2.988695 9.038468 8.328408 0.097119 1.150117 0.92939566E+01 0.95653714E+02 1.875548 1.828243 -1.262589 2.267753 0.992731 3.964371 11.731353 0.441272 1.348647 -0.692903 -0.022155 -0.017521 -0.022471 0.036094 0.005305 0.005784 0.007897 -0.010833 -0.011033 -0.009772 -0.004696 0.014468 1.892101 1.945501 0.068235 0.267983 1.721249 0.297828 2.009554 -0.000000 15 H 5.689995 0.220549 9.825182 0.110865 1.160071 0.86715947E+01 0.87456987E+02 1.870182 1.757393 -1.250646 2.292211 0.994572 3.698057 10.729086 0.454716 1.335580 -0.696643 -0.016674 0.015727 -0.034579 0.041486 0.002046 0.009221 -0.003082 0.001711 0.024816 -0.010417 -0.003121 0.013538 1.902811 1.659800 -0.064113 0.293248 1.766913 -0.413533 2.281719 -0.000000 16 H 5.417613 11.104096 12.856384 0.129044 0.949587 0.69747398E+01 0.67264591E+02 1.689868 1.616790 -1.270552 2.284712 0.994889 3.706545 10.853696 0.451895 1.405434 -0.681191 -0.010434 -0.025292 0.019547 0.033625 0.006487 0.002234 -0.004242 -0.006694 0.005594 -0.009740 0.002090 0.007650 1.707928 1.598608 0.357258 -0.052449 1.874821 -0.286582 1.650354 -0.000000 17 H 7.237425 12.175910 0.359064 0.101840 1.045364 0.75063762E+01 0.73609471E+02 1.774226 1.653753 -1.401547 2.196693 0.993793 3.979692 11.686742 0.457152 1.366288 -0.687174 0.006378 -0.009280 0.031661 0.033604 0.011077 -0.000217 -0.003771 0.004627 0.019305 -0.014903 0.004844 0.010059 1.828755 1.593770 -0.114231 0.389244 1.590380 -0.310151 2.302115 0.000000 18 H 8.301216 0.403443 12.695006 0.092395 1.224670 0.90923586E+01 0.92142689E+02 1.887882 1.761630 -1.048076 2.372609 0.996912 3.664877 10.416261 0.472213 1.279924 -0.709067 0.038196 0.013707 0.019508 0.045027 0.009546 0.013496 -0.004195 0.015810 0.011474 -0.019048 -0.000078 0.019126 1.935505 2.273865 0.460794 0.339825 1.789418 0.180587 1.743234 -0.000000 19 H 4.122190 10.076661 11.569400 0.098436 1.181943 0.97572466E+01 0.10152414E+03 1.906210 1.869806 -1.268381 2.266573 0.993163 3.950928 11.707838 0.438094 1.343684 -0.694407 0.022143 -0.024501 0.014082 0.035902 -0.001692 0.003752 -0.012353 0.009518 -0.029237 -0.018286 0.005587 0.012699 1.918267 1.980169 -0.181794 0.294860 2.005149 -0.089244 1.769482 -0.000001 20 H 2.988695 11.133682 11.843742 0.097119 1.150117 0.92939544E+01 0.95653684E+02 1.875547 1.828242 -1.262589 2.267753 0.992731 3.964371 11.731352 0.441272 1.348647 -0.692903 -0.022155 0.017521 0.022471 0.036094 -0.005305 -0.005784 0.007897 -0.010833 -0.011033 -0.009772 -0.004697 0.014468 1.892101 1.945501 -0.068235 -0.267983 1.721249 0.297828 2.009554 -0.000000 21 H 0.328145 3.101132 13.227551 0.110864 1.160075 0.86716274E+01 0.87457405E+02 1.870186 1.757397 -1.250651 2.292208 0.994571 3.698065 10.729117 0.454716 1.335581 -0.696642 -0.016674 -0.034579 -0.015727 0.041486 0.009221 -0.002046 0.003082 -0.011553 -0.014974 -0.010417 -0.003121 0.013538 1.902815 1.659804 0.293249 0.064113 2.281724 0.413534 1.766916 -0.000000 22 H 0.055763 6.132334 2.344004 0.129044 0.949589 0.69747600E+01 0.67264824E+02 1.689869 1.616791 -1.270553 2.284711 0.994889 3.706548 10.853702 0.451895 1.405432 -0.681192 -0.010434 0.019547 0.025292 0.033625 0.002234 -0.006488 0.004242 -0.006144 0.007244 -0.009740 0.002090 0.007650 1.707929 1.598609 -0.052449 -0.357258 1.650356 0.286582 1.874823 -0.000000 23 H 1.875575 7.083114 1.272190 0.101841 1.045355 0.75063042E+01 0.73608603E+02 1.774219 1.653747 -1.401537 2.196699 0.993793 3.979674 11.686684 0.457152 1.366292 -0.687174 0.006378 0.031661 0.009281 0.033604 -0.000217 -0.011077 0.003772 -0.007339 -0.016592 -0.014903 0.004844 0.010059 1.828748 1.593764 0.389242 0.114230 2.302105 0.310149 1.590374 0.000001 24 H 2.939366 5.970956 13.044657 0.092395 1.224674 0.90924025E+01 0.92143243E+02 1.887886 1.761634 -1.048083 2.372605 0.996912 3.664886 10.416292 0.472212 1.279923 -0.709067 0.038196 0.019508 -0.013707 0.045027 0.013496 -0.009546 0.004195 0.002168 -0.029453 -0.019048 -0.000078 0.019126 1.935510 2.273870 0.339826 -0.460795 1.743238 -0.180588 1.789421 0.000000 25 H 9.484040 4.845350 3.371439 0.098436 1.181942 0.97572386E+01 0.10152404E+03 1.906210 1.869806 -1.268382 2.266573 0.993163 3.950926 11.707834 0.438093 1.343685 -0.694406 0.022143 0.014082 0.024501 0.035902 0.003752 0.001692 0.012353 0.019378 0.000341 -0.018286 0.005588 0.012699 1.918267 1.980169 0.294860 0.181794 1.769482 0.089244 2.005149 -0.000001 26 H 8.350545 5.119692 2.314418 0.097119 1.150117 0.92939586E+01 0.95653739E+02 1.875548 1.828243 -1.262589 2.267753 0.992731 3.964372 11.731356 0.441272 1.348647 -0.692903 -0.022155 0.022471 -0.017521 0.036094 -0.005784 0.005305 -0.007897 0.000100 0.021765 -0.009772 -0.004697 0.014468 1.892102 1.945501 -0.267983 0.068235 2.009554 -0.297828 1.721249 -0.000000 27 H 0.328145 3.622918 6.944599 0.110864 1.160072 0.86716013E+01 0.87457068E+02 1.870183 1.757394 -1.250647 2.292210 0.994572 3.698058 10.729089 0.454716 1.335580 -0.696643 -0.016674 0.034579 0.015727 0.041486 -0.009221 0.002046 0.003082 -0.011553 -0.014974 -0.010417 -0.003121 0.013538 1.902811 1.659801 -0.293248 -0.064113 2.281720 0.413533 1.766913 -0.000000 28 H 0.055763 0.591716 4.380046 0.129044 0.949588 0.69747485E+01 0.67264693E+02 1.689869 1.616791 -1.270553 2.284711 0.994889 3.706547 10.853702 0.451895 1.405433 -0.681192 -0.010434 -0.019547 -0.025292 0.033625 -0.002234 0.006488 0.004242 -0.006144 0.007244 -0.009740 0.002090 0.007650 1.707928 1.598608 0.052449 0.357258 1.650355 0.286582 1.874822 -0.000000 29 H 1.875575 13.089036 5.451860 0.101840 1.045363 0.75063754E+01 0.73609465E+02 1.774227 1.653754 -1.401548 2.196693 0.993793 3.979692 11.686744 0.457151 1.366289 -0.687174 0.006378 -0.031661 -0.009280 0.033604 0.000217 0.011077 0.003771 -0.007339 -0.016594 -0.014903 0.004844 0.010059 1.828755 1.593770 -0.389244 -0.114231 2.302115 0.310151 1.590380 0.000001 30 H 2.939366 0.753094 7.127493 0.092395 1.224671 0.90923697E+01 0.92142819E+02 1.887882 1.761631 -1.048077 2.372608 0.996912 3.664879 10.416264 0.472213 1.279923 -0.709067 0.038196 -0.019508 0.013707 0.045027 -0.013496 0.009546 0.004195 0.002168 -0.029453 -0.019048 -0.000078 0.019126 1.935506 2.273865 -0.339824 0.460794 1.743234 -0.180587 1.789418 -0.000000 31 H 9.484040 1.878700 3.352611 0.098436 1.181943 0.97572415E+01 0.10152407E+03 1.906209 1.869805 -1.268381 2.266573 0.993163 3.950927 11.707833 0.438094 1.343684 -0.694407 0.022143 -0.014082 -0.024501 0.035902 -0.003752 -0.001692 0.012353 0.019378 0.000341 -0.018286 0.005588 0.012699 1.918266 1.980168 -0.294860 -0.181794 1.769481 0.089244 2.005149 -0.000001 32 H 8.350545 1.604358 4.409632 0.097119 1.150118 0.92939657E+01 0.95653830E+02 1.875548 1.828243 -1.262590 2.267752 0.992731 3.964373 11.731360 0.441272 1.348647 -0.692903 -0.022154 -0.022471 0.017521 0.036094 0.005784 -0.005305 -0.007897 0.000100 0.021765 -0.009772 -0.004696 0.014468 1.892102 1.945502 0.267983 -0.068235 2.009555 -0.297828 1.721250 -0.000000 33 H 5.033705 6.944599 3.101132 0.110864 1.160071 0.86715895E+01 0.87456924E+02 1.870182 1.757393 -1.250646 2.292210 0.994572 3.698056 10.729083 0.454716 1.335581 -0.696642 0.016674 0.015727 -0.034579 0.041486 -0.002046 -0.009221 -0.003082 0.001710 0.024816 -0.010417 -0.003121 0.013538 1.902810 1.659800 0.064113 -0.293248 1.766913 -0.413533 2.281719 -0.000000 34 H 5.306087 4.380046 6.132334 0.129044 0.949588 0.69747490E+01 0.67264694E+02 1.689868 1.616790 -1.270552 2.284712 0.994889 3.706546 10.853696 0.451895 1.405433 -0.681192 0.010434 -0.025292 0.019547 0.033625 -0.006487 -0.002234 -0.004242 -0.006694 0.005594 -0.009740 0.002090 0.007650 1.707928 1.598608 -0.357258 0.052449 1.874821 -0.286582 1.650355 -0.000000 35 H 3.486275 5.451860 7.083114 0.101840 1.045358 0.75063271E+01 0.73608879E+02 1.774222 1.653749 -1.401539 2.196698 0.993793 3.979680 11.686703 0.457152 1.366291 -0.687174 -0.006378 -0.009280 0.031661 0.033604 -0.011077 0.000217 -0.003771 0.004627 0.019305 -0.014903 0.004844 0.010059 1.828750 1.593766 0.114231 -0.389243 1.590376 -0.310150 2.302108 0.000001 36 H 2.422484 7.127493 5.970956 0.092395 1.224670 0.90923587E+01 0.92142687E+02 1.887881 1.761630 -1.048077 2.372608 0.996912 3.664876 10.416257 0.472213 1.279924 -0.709067 -0.038196 0.013707 0.019508 0.045027 -0.009546 -0.013496 -0.004195 0.015810 0.011474 -0.019048 -0.000078 0.019126 1.935505 2.273865 -0.460794 -0.339825 1.789417 0.180587 1.743234 0.000000 37 H 6.601510 3.352611 4.845350 0.098435 1.181944 0.97572572E+01 0.10152427E+03 1.906211 1.869807 -1.268382 2.266572 0.993163 3.950930 11.707846 0.438093 1.343684 -0.694406 -0.022143 -0.024501 0.014082 0.035902 0.001692 -0.003752 -0.012353 0.009518 -0.029237 -0.018286 0.005587 0.012699 1.918268 1.980170 0.181794 -0.294861 2.005151 -0.089244 1.769483 -0.000001 38 H 7.735005 4.409632 5.119692 0.097119 1.150117 0.92939551E+01 0.95653700E+02 1.875548 1.828243 -1.262589 2.267753 0.992731 3.964371 11.731355 0.441272 1.348648 -0.692903 0.022155 0.017521 0.022471 0.036094 0.005305 0.005784 0.007897 -0.010833 -0.011033 -0.009772 -0.004697 0.014468 1.892102 1.945501 0.068235 0.267983 1.721249 0.297828 2.009555 -0.000000 39 H 5.033705 13.227551 3.622918 0.110865 1.160075 0.86716269E+01 0.87457397E+02 1.870186 1.757396 -1.250651 2.292208 0.994571 3.698064 10.729113 0.454716 1.335580 -0.696642 0.016674 -0.015727 0.034579 0.041486 0.002046 0.009221 -0.003082 0.001711 0.024816 -0.010417 -0.003121 0.013538 1.902814 1.659803 -0.064113 0.293249 1.766916 -0.413534 2.281723 -0.000000 40 H 5.306087 2.344004 0.591716 0.129044 0.949589 0.69747567E+01 0.67264789E+02 1.689869 1.616791 -1.270554 2.284711 0.994889 3.706549 10.853707 0.451895 1.405432 -0.681192 0.010434 0.025292 -0.019547 0.033625 0.006488 0.002234 -0.004242 -0.006694 0.005594 -0.009740 0.002090 0.007650 1.707929 1.598609 0.357258 -0.052449 1.874823 -0.286582 1.650355 -0.000000 41 H 3.486275 1.272190 13.089036 0.101840 1.045364 0.75063751E+01 0.73609458E+02 1.774226 1.653753 -1.401548 2.196692 0.993793 3.979692 11.686742 0.457152 1.366289 -0.687174 -0.006378 0.009280 -0.031661 0.033604 0.011077 -0.000217 -0.003771 0.004628 0.019305 -0.014903 0.004844 0.010059 1.828755 1.593770 -0.114231 0.389244 1.590380 -0.310151 2.302115 0.000001 42 H 2.422484 13.044657 0.753094 0.092395 1.224672 0.90923774E+01 0.92142924E+02 1.887883 1.761632 -1.048080 2.372606 0.996912 3.664881 10.416274 0.472213 1.279924 -0.709067 -0.038196 -0.013707 -0.019508 0.045027 0.009546 0.013496 -0.004195 0.015811 0.011474 -0.019048 -0.000078 0.019126 1.935507 2.273867 0.460794 0.339825 1.789419 0.180587 1.743235 -0.000000 43 H 6.601510 3.371439 1.878700 0.098436 1.181944 0.97572515E+01 0.10152420E+03 1.906210 1.869806 -1.268382 2.266572 0.993163 3.950929 11.707841 0.438094 1.343684 -0.694407 -0.022143 0.024501 -0.014082 0.035902 -0.001692 0.003752 -0.012353 0.009518 -0.029237 -0.018286 0.005587 0.012699 1.918267 1.980169 -0.181794 0.294861 2.005150 -0.089244 1.769482 -0.000001 44 H 7.735005 2.314418 1.604358 0.097119 1.150117 0.92939600E+01 0.95653757E+02 1.875548 1.828243 -1.262590 2.267752 0.992731 3.964372 11.731356 0.441272 1.348647 -0.692903 0.022155 -0.017521 -0.022471 0.036094 -0.005305 -0.005784 0.007897 -0.010833 -0.011033 -0.009772 -0.004697 0.014468 1.892102 1.945501 -0.068235 -0.267983 1.721249 0.297828 2.009554 -0.000000 45 H 10.395555 10.346968 0.220549 0.110864 1.160074 0.86716240E+01 0.87457372E+02 1.870187 1.757397 -1.250651 2.292208 0.994571 3.698065 10.729121 0.454715 1.335582 -0.696642 0.016674 0.034579 0.015727 0.041486 0.009221 -0.002046 0.003082 -0.011553 -0.014974 -0.010417 -0.003121 0.013538 1.902815 1.659804 0.293249 0.064113 2.281725 0.413534 1.766917 -0.000000 46 H 10.667937 7.315766 11.104096 0.129044 0.949589 0.69747580E+01 0.67264802E+02 1.689869 1.616791 -1.270552 2.284711 0.994889 3.706548 10.853703 0.451895 1.405432 -0.681192 0.010434 -0.019547 -0.025292 0.033625 0.002234 -0.006488 0.004242 -0.006144 0.007244 -0.009740 0.002090 0.007650 1.707929 1.598609 -0.052449 -0.357258 1.650356 0.286582 1.874823 -0.000000 47 H 8.848125 6.364986 12.175910 0.101840 1.045359 0.75063321E+01 0.73608940E+02 1.774222 1.653750 -1.401541 2.196697 0.993793 3.979681 11.686707 0.457152 1.366291 -0.687174 -0.006378 -0.031661 -0.009280 0.033604 -0.000217 -0.011077 0.003771 -0.007339 -0.016593 -0.014903 0.004844 0.010059 1.828751 1.593767 0.389243 0.114231 2.302109 0.310150 1.590376 0.000001 48 H 7.784334 7.477144 0.403443 0.092395 1.224674 0.90923967E+01 0.92143171E+02 1.887885 1.761634 -1.048082 2.372605 0.996912 3.664885 10.416289 0.472212 1.279924 -0.709067 -0.038196 -0.019508 0.013707 0.045027 0.013496 -0.009546 0.004195 0.002168 -0.029453 -0.019048 -0.000078 0.019126 1.935509 2.273869 0.339826 -0.460795 1.743237 -0.180587 1.789421 -0.000000 49 H 1.239660 8.602750 10.076661 0.098436 1.181943 0.97572444E+01 0.10152410E+03 1.906210 1.869806 -1.268380 2.266573 0.993163 3.950927 11.707833 0.438094 1.343684 -0.694407 -0.022143 -0.014082 -0.024501 0.035902 0.003752 0.001692 0.012353 0.019377 0.000341 -0.018286 0.005588 0.012698 1.918266 1.980168 0.294860 0.181794 1.769481 0.089244 2.005149 -0.000000 50 H 2.373155 8.328408 11.133682 0.097120 1.150115 0.92939366E+01 0.95653458E+02 1.875546 1.828241 -1.262587 2.267754 0.992731 3.964367 11.731339 0.441272 1.348647 -0.692903 0.022154 -0.022471 0.017521 0.036094 -0.005784 0.005305 -0.007897 0.000100 0.021765 -0.009772 -0.004697 0.014468 1.892099 1.945499 -0.267983 0.068235 2.009552 -0.297827 1.721247 -0.000000 51 H 10.395555 9.825182 6.503501 0.110864 1.160071 0.86715934E+01 0.87456967E+02 1.870182 1.757393 -1.250646 2.292211 0.994572 3.698056 10.729081 0.454716 1.335580 -0.696643 0.016674 -0.034579 -0.015727 0.041486 -0.009221 0.002046 0.003082 -0.011553 -0.014974 -0.010417 -0.003121 0.013538 1.902810 1.659800 -0.293248 -0.064113 2.281719 0.413533 1.766913 -0.000000 52 H 10.667937 12.856384 9.068054 0.129044 0.949587 0.69747451E+01 0.67264649E+02 1.689868 1.616790 -1.270551 2.284712 0.994889 3.706545 10.853694 0.451895 1.405433 -0.681192 0.010434 0.019547 0.025292 0.033625 -0.002234 0.006488 0.004242 -0.006144 0.007244 -0.009740 0.002090 0.007650 1.707928 1.598608 0.052449 0.357258 1.650354 0.286582 1.874821 -0.000000 53 H 8.848125 0.359064 7.996240 0.101840 1.045358 0.75063251E+01 0.73608856E+02 1.774222 1.653749 -1.401539 2.196698 0.993793 3.979679 11.686701 0.457151 1.366291 -0.687174 -0.006378 0.031661 0.009281 0.033604 0.000217 0.011077 0.003772 -0.007339 -0.016592 -0.014903 0.004844 0.010059 1.828750 1.593766 -0.389243 -0.114231 2.302108 0.310150 1.590376 0.000001 54 H 7.784334 12.695006 6.320607 0.092395 1.224671 0.90923698E+01 0.92142830E+02 1.887883 1.761631 -1.048077 2.372608 0.996912 3.664879 10.416268 0.472212 1.279924 -0.709067 -0.038196 0.019508 -0.013707 0.045027 -0.013496 0.009546 0.004195 0.002168 -0.029452 -0.019048 -0.000078 0.019126 1.935507 2.273866 -0.339825 0.460794 1.743235 -0.180587 1.789419 -0.000000 55 H 1.239660 11.569400 10.095489 0.098436 1.181943 0.97572423E+01 0.10152408E+03 1.906210 1.869806 -1.268381 2.266573 0.993163 3.950927 11.707834 0.438094 1.343684 -0.694407 -0.022143 0.014082 0.024501 0.035902 -0.003752 -0.001692 0.012353 0.019377 0.000341 -0.018286 0.005588 0.012698 1.918266 1.980168 -0.294860 -0.181794 1.769481 0.089244 2.005149 -0.000001 56 H 2.373155 11.843742 9.038468 0.097120 1.150116 0.92939520E+01 0.95653654E+02 1.875547 1.828242 -1.262589 2.267753 0.992731 3.964370 11.731349 0.441272 1.348647 -0.692903 0.022154 0.022471 -0.017521 0.036094 0.005784 -0.005305 -0.007897 0.000100 0.021766 -0.009772 -0.004697 0.014468 1.892101 1.945500 0.267983 -0.068235 2.009553 -0.297827 1.721249 -0.000001 57 C 5.813318 3.877087 11.772467 0.280746 32.555483 0.38261477E+03 0.87558926E+04 9.091551 6.921058 0.086078 2.032199 0.999698 26.307091 75.835778 0.570102 0.469477 -1.027653 0.036582 -0.005486 -0.000716 0.036998 -0.000844 -0.003270 -0.005024 -0.191546 0.198130 -0.128854 0.059146 0.069708 10.166285 18.164827 0.830590 0.095954 6.100728 -0.519578 6.233301 -0.000004 58 C 6.024575 6.832980 9.544117 -0.052692 29.545320 0.38064464E+03 0.87015967E+04 8.405393 6.590519 0.098526 2.029855 0.999328 28.020572 80.793910 0.626147 0.427908 -1.051505 0.047302 -0.039927 -0.020032 0.065061 0.056593 -0.011554 0.025772 0.011761 0.063904 -0.075092 0.025452 0.049640 9.373170 9.891457 -4.177449 -1.324516 10.012563 -1.705252 8.215490 -0.000002 59 C 5.382225 7.906138 8.959124 0.238406 29.694800 0.33658921E+03 0.74006576E+04 8.412825 6.190721 0.195876 2.090015 0.999636 24.498688 67.449711 0.652413 0.426986 -1.060718 -0.050859 0.030140 0.024358 0.063941 -0.019923 -0.009626 0.006022 0.017935 -0.047702 -0.018572 -0.013892 0.032464 9.957283 11.199051 -5.188947 -2.862663 9.928951 -0.260805 8.743848 0.000005 60 C 5.832620 8.357994 7.750140 -0.189342 30.614016 0.45152273E+03 0.10763082E+05 8.600587 7.171908 -0.018759 1.971985 0.998473 30.024315 88.161830 0.601489 0.427190 -1.052824 0.029511 -0.004388 -0.034214 0.045396 0.004476 0.015112 0.009912 -0.017475 -0.024305 -0.022213 0.001000 0.021213 9.231989 9.630426 -2.950745 -3.033396 8.156973 -0.801201 9.908569 -0.000003 61 C 6.921076 7.724589 7.197423 -0.087306 30.435882 0.42972162E+03 0.10147533E+05 8.678205 7.076894 -0.170909 1.929802 0.998840 29.332233 86.561016 0.593476 0.437048 -1.043733 -0.033307 0.014756 0.017948 0.040611 0.000031 0.005456 0.001438 0.007715 0.019881 -0.007367 -0.002557 0.009925 9.384316 9.117873 -2.777966 -1.976376 9.048947 -1.996509 9.986128 -0.000002 62 C 7.543051 6.705223 7.855035 0.021946 26.134919 0.35297923E+03 0.79339226E+04 7.779262 6.362096 0.070820 2.025380 0.999469 27.357029 78.719816 0.633702 0.430014 -1.048156 -0.021028 -0.004648 0.045445 0.050290 0.011802 -0.009761 0.025189 0.041547 -0.003045 -0.041326 0.016133 0.025192 8.328402 7.854490 -2.531884 -1.065788 8.267347 -2.256090 8.863369 -0.000001 63 C 3.547400 9.433842 9.016951 -0.078466 26.816008 0.38791443E+03 0.89855503E+04 8.117123 6.712975 -0.505038 1.844582 0.995811 29.117003 86.879797 0.606977 0.435638 -1.037988 0.027568 -0.050695 0.071006 0.091498 -0.036416 0.007336 -0.020735 -0.006150 -0.080401 -0.036919 -0.018088 0.055007 9.339880 10.765192 -3.415538 -1.874944 9.170258 1.606543 8.084190 -0.000011 64 C 5.813318 2.846963 8.399683 0.280745 32.555480 0.38261490E+03 0.87558954E+04 9.091548 6.921058 0.086086 2.032201 0.999698 26.307084 75.835729 0.570103 0.469477 -1.027653 0.036582 0.005486 0.000717 0.036998 0.000843 0.003270 -0.005024 -0.191546 0.198131 -0.128854 0.059146 0.069708 10.166281 18.164817 -0.830589 -0.095956 6.100726 -0.519578 6.233299 -0.000004 65 C 6.024575 13.339170 10.628033 -0.052691 29.545303 0.38064440E+03 0.87015897E+04 8.405390 6.590517 0.098527 2.029855 0.999328 28.020562 80.793870 0.626147 0.427908 -1.051505 0.047302 0.039927 0.020032 0.065061 -0.056593 0.011554 0.025772 0.011761 0.063904 -0.075092 0.025451 0.049640 9.373165 9.891451 4.177445 1.324516 10.012557 -1.705251 8.215488 -0.000002 66 C 5.382225 12.266012 11.213026 0.238406 29.694790 0.33658910E+03 0.74006544E+04 8.412822 6.190719 0.195877 2.090015 0.999636 24.498683 67.449689 0.652413 0.426986 -1.060718 -0.050859 -0.030140 -0.024358 0.063941 0.019923 0.009626 0.006022 0.017935 -0.047702 -0.018572 -0.013892 0.032464 9.957280 11.199048 5.188943 2.862663 9.928946 -0.260805 8.743847 0.000005 67 C 5.832620 11.814156 12.422010 -0.189342 30.614017 0.45152279E+03 0.10763084E+05 8.600588 7.171908 -0.018759 1.971984 0.998473 30.024315 88.161836 0.601489 0.427190 -1.052824 0.029511 0.004388 0.034214 0.045396 -0.004476 -0.015112 0.009912 -0.017475 -0.024305 -0.022214 0.001000 0.021214 9.231990 9.630428 2.950744 3.033399 8.156972 -0.801200 9.908570 -0.000003 68 C 6.921076 12.447561 12.974727 -0.087307 30.435924 0.42972226E+03 0.10147553E+05 8.678216 7.076901 -0.170917 1.929799 0.998840 29.332273 86.561194 0.593476 0.437049 -1.043733 -0.033307 -0.014756 -0.017948 0.040611 -0.000031 -0.005457 0.001439 0.007716 0.019881 -0.007368 -0.002557 0.009925 9.384328 9.117884 2.777967 1.976380 9.048957 -1.996514 9.986143 -0.000003 69 C 7.543051 0.018827 12.317115 0.021945 26.134920 0.35297922E+03 0.79339224E+04 7.779263 6.362096 0.070821 2.025380 0.999469 27.357028 78.719812 0.633702 0.430014 -1.048156 -0.021028 0.004648 -0.045445 0.050290 -0.011802 0.009761 0.025189 0.041547 -0.003045 -0.041326 0.016133 0.025192 8.328402 7.854488 2.531883 1.065787 8.267349 -2.256093 8.863369 -0.000001 70 C 3.547400 10.738308 11.155199 -0.078466 26.816005 0.38791439E+03 0.89855492E+04 8.117122 6.712975 -0.505038 1.844582 0.995811 29.117000 86.879787 0.606977 0.435638 -1.037988 0.027568 0.050695 -0.071006 0.091498 0.036416 -0.007335 -0.020735 -0.006150 -0.080401 -0.036919 -0.018088 0.055007 9.339880 10.765192 3.415538 1.874944 9.170257 1.606543 8.084190 -0.000010 71 C 0.451468 1.675633 10.601137 0.280743 32.555565 0.38261627E+03 0.87559341E+04 9.091559 6.921067 0.086083 2.032199 0.999698 26.307136 75.835895 0.570103 0.469477 -1.027653 0.036583 0.000716 -0.005486 0.036999 0.003269 -0.000843 0.005024 -0.194837 0.188256 -0.128854 0.059147 0.069707 10.166293 18.164838 -0.095951 0.830591 6.233307 0.519579 6.100734 -0.000005 72 C 0.662725 3.903983 0.108930 -0.052691 29.545349 0.38064489E+03 0.87016054E+04 8.405401 6.590523 0.098517 2.029852 0.999328 28.020599 80.794043 0.626146 0.427909 -1.051505 0.047302 0.020032 -0.039927 0.065061 0.011555 0.056593 -0.025772 -0.026072 -0.049596 -0.075092 0.025452 0.049640 9.373181 9.891472 1.324517 -4.177458 8.215497 1.705253 10.012573 -0.000003 73 C 0.020375 4.488976 1.182088 0.238406 29.694811 0.33658923E+03 0.74006582E+04 8.412826 6.190720 0.195877 2.090015 0.999636 24.498690 67.449716 0.652413 0.426986 -1.060718 -0.050859 -0.024358 0.030140 0.063941 0.009626 -0.019923 -0.006022 0.032819 -0.003051 -0.018572 -0.013892 0.032464 9.957288 11.199059 2.862661 -5.188953 8.743848 0.260805 9.928957 0.000005 74 C 0.470770 5.697960 1.633944 -0.189342 30.614010 0.45152260E+03 0.10763077E+05 8.600583 7.171904 -0.018756 1.971986 0.998473 30.024313 88.161799 0.601490 0.427190 -1.052825 0.029512 0.034214 -0.004388 0.045396 -0.015111 0.004475 -0.009911 0.003415 0.038364 -0.022213 0.001001 0.021212 9.231985 9.630422 3.033391 -2.950745 9.908562 0.801202 8.156972 -0.000002 75 C 1.559226 6.250677 1.000539 -0.087307 30.435892 0.42972169E+03 0.10147535E+05 8.678206 7.076893 -0.170906 1.929803 0.998840 29.332238 86.561023 0.593477 0.437048 -1.043733 -0.033307 -0.017948 0.014756 0.040611 -0.005456 0.000031 -0.001438 -0.006084 -0.021513 -0.007367 -0.002558 0.009925 9.384317 9.117873 1.976373 -2.777968 9.986130 1.996513 9.048950 -0.000003 76 C 2.181201 5.593065 -0.018827 0.021946 26.134955 0.35297973E+03 0.79339376E+04 7.779271 6.362101 0.070815 2.025378 0.999469 27.357067 78.719980 0.633701 0.430014 -1.048156 -0.021028 -0.045446 -0.004649 0.050290 0.009761 0.011802 -0.025189 0.022297 -0.060800 -0.041326 0.016133 0.025193 8.328412 7.854499 1.065788 -2.531888 8.863379 2.256094 8.267357 -0.000001 77 C 8.909250 4.431149 2.709792 -0.078466 26.816007 0.38791436E+03 0.89855485E+04 8.117123 6.712975 -0.505038 1.844582 0.995811 29.117000 86.879791 0.606977 0.435638 -1.037988 0.027568 -0.071006 -0.050694 0.091498 -0.007335 -0.036416 0.020735 0.037125 0.049425 -0.036919 -0.018088 0.055007 9.339881 10.765195 1.874944 -3.415540 8.084190 -1.606544 9.170259 -0.000010 78 C 0.451468 5.048417 9.571013 0.280743 32.555560 0.38261617E+03 0.87559311E+04 9.091558 6.921066 0.086082 2.032199 0.999698 26.307133 75.835884 0.570103 0.469477 -1.027653 0.036583 -0.000716 0.005486 0.036999 -0.003269 0.000843 0.005025 -0.194838 0.188254 -0.128854 0.059145 0.069708 10.166292 18.164836 0.095950 -0.830589 6.233306 0.519579 6.100733 -0.000004 79 C 0.662725 2.820067 6.615120 -0.052691 29.545296 0.38064416E+03 0.87015833E+04 8.405389 6.590515 0.098525 2.029855 0.999328 28.020556 80.793853 0.626147 0.427908 -1.051505 0.047302 -0.020032 0.039927 0.065061 -0.011554 -0.056593 -0.025772 -0.026071 -0.049595 -0.075092 0.025452 0.049640 9.373166 9.891452 -1.324515 4.177448 8.215486 1.705251 10.012559 -0.000002 80 C 0.020375 2.235074 5.541962 0.238406 29.694797 0.33658911E+03 0.74006547E+04 8.412824 6.190719 0.195877 2.090015 0.999636 24.498683 67.449690 0.652413 0.426986 -1.060718 -0.050859 0.024358 -0.030140 0.063941 -0.009626 0.019923 -0.006022 0.032818 -0.003051 -0.018572 -0.013892 0.032464 9.957283 11.199052 -2.862663 5.188947 8.743848 0.260805 9.928951 0.000005 81 C 0.470770 1.026090 5.090106 -0.189342 30.614012 0.45152261E+03 0.10763079E+05 8.600586 7.171906 -0.018759 1.971984 0.998473 30.024311 88.161814 0.601490 0.427190 -1.052824 0.029511 -0.034214 0.004388 0.045396 0.015112 -0.004476 -0.009912 0.003415 0.038365 -0.022213 0.001000 0.021213 9.231988 9.630426 -3.033397 2.950745 9.908567 0.801201 8.156972 -0.000002 82 C 1.559226 0.473373 5.723511 -0.087307 30.435935 0.42972236E+03 0.10147557E+05 8.678218 7.076902 -0.170917 1.929799 0.998840 29.332277 86.561207 0.593476 0.437048 -1.043733 -0.033307 0.017948 -0.014756 0.040611 0.005457 -0.000031 -0.001439 -0.006083 -0.021514 -0.007368 -0.002557 0.009925 9.384331 9.117884 -1.976379 2.777969 9.986146 1.996516 9.048962 -0.000003 83 C 2.181201 1.130985 6.742877 0.021946 26.134928 0.35297928E+03 0.79339242E+04 7.779264 6.362096 0.070822 2.025380 0.999469 27.357035 78.719837 0.633702 0.430014 -1.048157 -0.021028 0.045445 0.004649 0.050290 -0.009761 -0.011802 -0.025189 0.022296 -0.060799 -0.041325 0.016133 0.025192 8.328404 7.854488 -1.065785 2.531884 8.863371 2.256095 8.267353 -0.000001 84 C 8.909250 2.292901 4.014258 -0.078466 26.816002 0.38791432E+03 0.89855469E+04 8.117122 6.712974 -0.505038 1.844582 0.995811 29.116998 86.879779 0.606977 0.435638 -1.037988 0.027568 0.071006 0.050694 0.091498 0.007336 0.036416 0.020735 0.037125 0.049425 -0.036919 -0.018088 0.055007 9.339879 10.765192 -1.874943 3.415538 8.084189 -1.606543 9.170257 -0.000010 85 C 4.910382 9.571013 1.675633 0.280744 32.555532 0.38261556E+03 0.87559148E+04 9.091556 6.921063 0.086077 2.032198 0.999698 26.307121 75.835870 0.570102 0.469477 -1.027653 -0.036582 0.005486 0.000716 0.036998 -0.000843 -0.003270 -0.005025 -0.191545 0.198130 -0.128854 0.059145 0.069709 10.166292 18.164839 0.830589 0.095952 6.100732 -0.519579 6.233304 -0.000004 86 C 4.699125 6.615120 3.903983 -0.052691 29.545285 0.38064410E+03 0.87015806E+04 8.405385 6.590513 0.098529 2.029856 0.999328 28.020547 80.793802 0.626147 0.427908 -1.051505 -0.047302 0.039927 0.020032 0.065061 0.056593 -0.011554 0.025772 0.011761 0.063904 -0.075091 0.025451 0.049640 9.373160 9.891445 -4.177443 -1.324515 10.012552 -1.705251 8.215483 -0.000002 87 C 5.341475 5.541962 4.488976 0.238406 29.694791 0.33658910E+03 0.74006545E+04 8.412823 6.190720 0.195876 2.090015 0.999636 24.498682 67.449688 0.652413 0.426986 -1.060718 0.050859 -0.030140 -0.024358 0.063941 -0.019923 -0.009626 0.006022 0.017935 -0.047702 -0.018572 -0.013892 0.032464 9.957281 11.199048 -5.188944 -2.862663 9.928948 -0.260805 8.743848 0.000005 88 C 4.891080 5.090106 5.697960 -0.189342 30.614006 0.45152255E+03 0.10763076E+05 8.600586 7.171906 -0.018758 1.971985 0.998473 30.024307 88.161799 0.601490 0.427190 -1.052824 -0.029511 0.004388 0.034214 0.045396 0.004476 0.015112 0.009912 -0.017475 -0.024305 -0.022213 0.001000 0.021214 9.231987 9.630424 -2.950743 -3.033397 8.156970 -0.801200 9.908567 -0.000002 89 C 3.802624 5.723511 6.250677 -0.087307 30.435898 0.42972186E+03 0.10147540E+05 8.678208 7.076895 -0.170910 1.929802 0.998840 29.332246 86.561062 0.593476 0.437048 -1.043733 0.033307 -0.014756 -0.017948 0.040611 0.000031 0.005456 0.001438 0.007715 0.019881 -0.007368 -0.002557 0.009925 9.384319 9.117875 -2.777966 -1.976377 9.048950 -1.996510 9.986133 -0.000002 90 C 3.180649 6.742877 5.593065 0.021945 26.134912 0.35297908E+03 0.79339180E+04 7.779260 6.362094 0.070822 2.025380 0.999469 27.357019 78.719767 0.633702 0.430014 -1.048157 0.021027 0.004648 -0.045445 0.050290 0.011802 -0.009761 0.025189 0.041547 -0.003045 -0.041325 0.016133 0.025192 8.328399 7.854486 -2.531882 -1.065787 8.267346 -2.256091 8.863366 -0.000002 91 C 7.176300 4.014258 4.431149 -0.078466 26.816007 0.38791442E+03 0.89855500E+04 8.117122 6.712974 -0.505038 1.844582 0.995811 29.117003 86.879797 0.606977 0.435638 -1.037988 -0.027568 0.050695 -0.071006 0.091498 -0.036415 0.007336 -0.020735 -0.006150 -0.080401 -0.036919 -0.018088 0.055007 9.339879 10.765191 -3.415537 -1.874944 9.170257 1.606543 8.084189 -0.000011 92 C 4.910382 10.601137 5.048417 0.280743 32.555541 0.38261588E+03 0.87559228E+04 9.091555 6.921064 0.086087 2.032200 0.999698 26.307120 75.835836 0.570103 0.469477 -1.027653 -0.036583 -0.005486 -0.000716 0.036999 0.000843 0.003269 -0.005024 -0.191547 0.198128 -0.128854 0.059147 0.069707 10.166288 18.164829 -0.830591 -0.095954 6.100731 -0.519579 6.233305 -0.000004 93 C 4.699125 0.108930 2.820067 -0.052691 29.545345 0.38064489E+03 0.87016052E+04 8.405400 6.590523 0.098518 2.029852 0.999328 28.020597 80.794027 0.626146 0.427909 -1.051505 -0.047302 -0.039927 -0.020032 0.065061 -0.056593 0.011554 0.025772 0.011762 0.063905 -0.075092 0.025452 0.049640 9.373178 9.891467 4.177454 1.324517 10.012570 -1.705253 8.215497 -0.000003 94 C 5.341475 1.182088 2.235074 0.238406 29.694802 0.33658914E+03 0.74006556E+04 8.412824 6.190719 0.195878 2.090016 0.999636 24.498686 67.449698 0.652413 0.426986 -1.060718 0.050859 0.030140 0.024358 0.063940 0.019923 0.009626 0.006022 0.017935 -0.047703 -0.018572 -0.013892 0.032464 9.957284 11.199054 5.188949 2.862662 9.928952 -0.260806 8.743847 0.000005 95 C 4.891080 1.633944 1.026090 -0.189342 30.614029 0.45152295E+03 0.10763088E+05 8.600588 7.171908 -0.018759 1.971985 0.998473 30.024326 88.161860 0.601490 0.427190 -1.052824 -0.029512 -0.004388 -0.034214 0.045396 -0.004475 -0.015112 0.009912 -0.017475 -0.024305 -0.022213 0.001001 0.021213 9.231990 9.630427 2.950745 3.033397 8.156975 -0.801202 9.908568 -0.000002 96 C 3.802624 1.000539 0.473373 -0.087306 30.435930 0.42972227E+03 0.10147554E+05 8.678216 7.076900 -0.170915 1.929800 0.998840 29.332275 86.561198 0.593476 0.437048 -1.043733 0.033307 0.014756 0.017949 0.040611 -0.000031 -0.005457 0.001439 0.007716 0.019882 -0.007368 -0.002557 0.009925 9.384329 9.117882 2.777968 1.976378 9.048960 -1.996518 9.986145 -0.000003 97 C 3.180649 -0.018827 1.130985 0.021946 26.134944 0.35297957E+03 0.79339329E+04 7.779269 6.362100 0.070817 2.025378 0.999469 27.357055 78.719932 0.633701 0.430014 -1.048156 0.021028 -0.004648 0.045446 0.050290 -0.011802 0.009761 0.025189 0.041548 -0.003045 -0.041326 0.016133 0.025193 8.328409 7.854494 2.531886 1.065787 8.267356 -2.256096 8.863377 -0.000001 98 C 7.176300 2.709792 2.292901 -0.078466 26.816011 0.38791446E+03 0.89855512E+04 8.117124 6.712975 -0.505038 1.844581 0.995811 29.117005 86.879808 0.606977 0.435638 -1.037988 -0.027568 -0.050694 0.071006 0.091498 0.036415 -0.007336 -0.020735 -0.006150 -0.080401 -0.036919 -0.018088 0.055007 9.339882 10.765197 3.415540 1.874945 9.170260 1.606544 8.084190 -0.000010 99 C 10.272232 11.772467 2.846963 0.280745 32.555525 0.38261544E+03 0.87559116E+04 9.091555 6.921063 0.086077 2.032198 0.999698 26.307117 75.835858 0.570102 0.469477 -1.027653 -0.036582 -0.000716 0.005486 0.036998 0.003269 -0.000843 0.005024 -0.194837 0.188256 -0.128854 0.059147 0.069707 10.166291 18.164836 -0.095951 0.830591 6.233305 0.519579 6.100732 -0.000004 100 C 10.060975 9.544117 13.339170 -0.052691 29.545350 0.38064493E+03 0.87016064E+04 8.405401 6.590523 0.098518 2.029852 0.999328 28.020599 80.794040 0.626146 0.427909 -1.051505 -0.047302 -0.020032 0.039927 0.065061 0.011554 0.056593 -0.025772 -0.026072 -0.049596 -0.075092 0.025452 0.049640 9.373180 9.891470 1.324519 -4.177455 8.215498 1.705254 10.012572 -0.000002 101 C -0.020375 8.959124 12.266012 0.238406 29.694818 0.33658934E+03 0.74006612E+04 8.412828 6.190721 0.195876 2.090015 0.999636 24.498695 67.449736 0.652413 0.426986 -1.060718 0.050859 0.024358 -0.030140 0.063941 0.009626 -0.019923 -0.006022 0.032819 -0.003051 -0.018572 -0.013892 0.032464 9.957289 11.199060 2.862663 -5.188953 8.743850 0.260805 9.928957 0.000005 102 C 10.252930 7.750140 11.814156 -0.189342 30.614020 0.45152275E+03 0.10763082E+05 8.600586 7.171906 -0.018757 1.971985 0.998473 30.024319 88.161830 0.601490 0.427190 -1.052824 -0.029511 -0.034214 0.004388 0.045396 -0.015112 0.004475 -0.009911 0.003415 0.038364 -0.022213 0.001001 0.021212 9.231988 9.630426 3.033394 -2.950746 9.908566 0.801202 8.156973 -0.000003 103 C 9.164474 7.197423 12.447561 -0.087307 30.435911 0.42972199E+03 0.10147545E+05 8.678211 7.076897 -0.170911 1.929801 0.998840 29.332256 86.561109 0.593476 0.437048 -1.043733 0.033307 0.017948 -0.014756 0.040611 -0.005456 0.000031 -0.001438 -0.006083 -0.021514 -0.007368 -0.002557 0.009925 9.384323 9.117879 1.976376 -2.777969 9.986137 1.996514 9.048954 -0.000002 104 C 8.542499 7.855035 0.018827 0.021946 26.134955 0.35297975E+03 0.79339383E+04 7.779272 6.362102 0.070814 2.025377 0.999469 27.357066 78.719982 0.633701 0.430014 -1.048156 0.021028 0.045446 0.004649 0.050290 0.009761 0.011802 -0.025189 0.022296 -0.060800 -0.041326 0.016133 0.025193 8.328413 7.854500 1.065789 -2.531888 8.863381 2.256095 8.267358 -0.000001 105 C 1.814450 9.016951 10.738308 -0.078466 26.816013 0.38791448E+03 0.89855518E+04 8.117124 6.712976 -0.505037 1.844582 0.995811 29.117002 86.879795 0.606977 0.435638 -1.037988 -0.027568 0.071006 0.050695 0.091498 -0.007335 -0.036416 0.020735 0.037125 0.049425 -0.036919 -0.018088 0.055007 9.339883 10.765196 1.874945 -3.415542 8.084191 -1.606544 9.170261 -0.000011 106 C 10.272232 8.399683 3.877087 0.280743 32.555523 0.38261564E+03 0.87559160E+04 9.091553 6.921063 0.086086 2.032200 0.999698 26.307108 75.835796 0.570103 0.469477 -1.027653 -0.036583 0.000716 -0.005486 0.036999 -0.003269 0.000843 0.005025 -0.194839 0.188253 -0.128854 0.059145 0.069709 10.166286 18.164825 0.095954 -0.830589 6.233303 0.519578 6.100729 -0.000004 107 C 10.060975 10.628033 6.832980 -0.052691 29.545285 0.38064407E+03 0.87015800E+04 8.405385 6.590513 0.098529 2.029856 0.999328 28.020548 80.793805 0.626147 0.427908 -1.051505 -0.047302 0.020032 -0.039927 0.065061 -0.011554 -0.056593 -0.025772 -0.026071 -0.049594 -0.075091 0.025451 0.049640 9.373160 9.891447 -1.324515 4.177444 8.215482 1.705250 10.012553 -0.000003 108 C -0.020375 11.213026 7.906138 0.238406 29.694797 0.33658920E+03 0.74006571E+04 8.412824 6.190721 0.195876 2.090015 0.999636 24.498686 67.449703 0.652413 0.426986 -1.060718 0.050860 -0.024358 0.030140 0.063941 -0.009626 0.019923 -0.006022 0.032818 -0.003051 -0.018572 -0.013892 0.032464 9.957283 11.199051 -2.862663 5.188946 8.743848 0.260804 9.928950 0.000005 109 C 10.252930 12.422010 8.357994 -0.189342 30.614007 0.45152257E+03 0.10763078E+05 8.600586 7.171907 -0.018759 1.971985 0.998473 30.024307 88.161806 0.601489 0.427190 -1.052824 -0.029511 0.034214 -0.004388 0.045396 0.015112 -0.004476 -0.009912 0.003415 0.038365 -0.022213 0.001000 0.021214 9.231988 9.630426 -3.033396 2.950745 9.908566 0.801200 8.156973 -0.000002 110 C 9.164474 12.974727 7.724589 -0.087307 30.435893 0.42972177E+03 0.10147538E+05 8.678208 7.076896 -0.170912 1.929801 0.998840 29.332243 86.561062 0.593476 0.437048 -1.043733 0.033307 -0.017948 0.014756 0.040611 0.005457 -0.000031 -0.001438 -0.006083 -0.021513 -0.007367 -0.002558 0.009925 9.384320 9.117877 -1.976377 2.777968 9.986130 1.996510 9.048951 -0.000003 111 C 8.542499 12.317115 6.705223 0.021945 26.134923 0.35297927E+03 0.79339235E+04 7.779262 6.362095 0.070821 2.025380 0.999469 27.357030 78.719812 0.633702 0.430014 -1.048157 0.021028 -0.045445 -0.004649 0.050290 -0.009761 -0.011802 -0.025189 0.022296 -0.060798 -0.041325 0.016133 0.025192 8.328402 7.854490 -1.065787 2.531884 8.863367 2.256091 8.267349 -0.000001 112 C 1.814450 11.155199 9.433842 -0.078466 26.816006 0.38791441E+03 0.89855495E+04 8.117122 6.712975 -0.505037 1.844582 0.995811 29.116999 86.879780 0.606977 0.435638 -1.037988 -0.027568 -0.071006 -0.050694 0.091498 0.007335 0.036416 0.020735 0.037125 0.049426 -0.036919 -0.018088 0.055007 9.339880 10.765191 -1.874943 3.415538 8.084190 -1.606544 9.170258 -0.000010 113 C 2.680925 10.086075 10.086075 0.087814 30.006932 0.37376065E+03 0.85500598E+04 9.555180 7.298110 -0.713074 1.811324 0.996278 26.789520 78.605939 0.501040 0.534390 -0.989479 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.023784 0.023784 -0.015856 0.007928 0.007928 11.719314 13.542526 0.000000 -0.000001 10.807708 -0.000000 10.807709 0.000004 114 C 8.042775 3.362025 3.362025 0.087814 30.006935 0.37376068E+03 0.85500606E+04 9.555180 7.298110 -0.713074 1.811324 0.996278 26.789520 78.605939 0.501040 0.534390 -0.989479 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.023784 0.023784 -0.015856 0.007928 0.007928 11.719315 13.542528 0.000001 -0.000000 10.807708 -0.000000 10.807709 0.000004 115 S 7.469700 3.922542 11.929272 -0.307643 166.890048 0.44341962E+04 0.17538120E+06 20.327815 17.990420 1.430626 2.066908 0.999782 76.695035 234.783883 0.565769 0.273715 -1.255478 0.155908 -0.005182 0.036465 0.160199 0.021327 0.026033 0.009385 0.607048 -0.540739 -0.216207 -0.179394 0.395601 21.791308 27.897985 3.128511 -0.794540 17.713948 -0.345831 19.761991 -0.000010 116 S 7.469700 2.801508 8.242878 -0.307643 166.889890 0.44341928E+04 0.17538104E+06 20.327806 17.990418 1.430622 2.066907 0.999782 76.694993 234.783760 0.565769 0.273715 -1.255478 0.155908 0.005182 -0.036464 0.160200 -0.021327 -0.026033 0.009384 0.607047 -0.540739 -0.216207 -0.179394 0.395601 21.791294 27.897947 -3.128507 0.794539 17.713942 -0.345830 19.761994 -0.000009 117 S 2.107850 1.518828 10.646592 -0.307645 166.891362 0.44342454E+04 0.17538365E+06 20.327917 17.990518 1.430616 2.066903 0.999782 76.695442 234.785551 0.565767 0.273715 -1.255478 0.155906 -0.036471 -0.005182 0.160199 -0.026036 0.021326 -0.009386 0.573892 -0.640190 -0.216204 -0.179395 0.395598 21.791411 27.898062 0.794562 3.128526 19.762120 0.345833 17.714051 -0.000010 118 S 2.107850 5.205222 9.525558 -0.307644 166.891132 0.44342376E+04 0.17538327E+06 20.327900 17.990503 1.430615 2.066903 0.999782 76.695376 234.785296 0.565767 0.273715 -1.255478 0.155906 0.036469 0.005181 0.160199 0.026034 -0.021329 -0.009382 0.573891 -0.640196 -0.216204 -0.179395 0.395599 21.791393 27.898044 -0.794562 -3.128517 19.762101 0.345830 17.714034 -0.000010 119 S 3.254000 9.525558 1.518828 -0.307644 166.890661 0.44342188E+04 0.17538233E+06 20.327863 17.990465 1.430621 2.066905 0.999782 76.695220 234.784648 0.565768 0.273715 -1.255478 -0.155907 0.005181 -0.036467 0.160199 0.021329 0.026033 0.009382 0.607047 -0.540738 -0.216206 -0.179395 0.395601 21.791358 27.898033 3.128513 -0.794549 17.713994 -0.345827 19.762046 -0.000010 120 S 3.254000 10.646592 5.205222 -0.307644 166.890777 0.44342244E+04 0.17538261E+06 20.327874 17.990479 1.430618 2.066904 0.999782 76.695259 234.784833 0.565768 0.273715 -1.255478 -0.155908 -0.005182 0.036468 0.160200 -0.021325 -0.026035 0.009387 0.607043 -0.540743 -0.216205 -0.179394 0.395600 21.791366 27.898015 -3.128521 0.794552 17.714008 -0.345834 19.762074 -0.000010 121 S 8.615850 11.929272 2.801508 -0.307645 166.890938 0.44342277E+04 0.17538277E+06 20.327882 17.990481 1.430622 2.066905 0.999782 76.695301 234.784950 0.565768 0.273715 -1.255478 -0.155907 0.036469 0.005182 0.160199 -0.026035 0.021325 -0.009386 0.573892 -0.640193 -0.216205 -0.179394 0.395599 21.791380 27.898060 0.794554 3.128524 19.762071 0.345834 17.714010 -0.000010 122 S 8.615850 8.242878 3.922542 -0.307644 166.890520 0.44342165E+04 0.17538222E+06 20.327857 17.990466 1.430615 2.066904 0.999782 76.695182 234.784553 0.565768 0.273715 -1.255478 -0.155908 -0.036467 -0.005182 0.160199 0.026033 -0.021329 -0.009382 0.573891 -0.640202 -0.216206 -0.179394 0.395600 21.791346 27.897991 -0.794551 -3.128510 19.762053 0.345829 17.713994 -0.000010 123 N 4.671244 3.834053 11.690433 -0.412194 47.640184 0.61637307E+03 0.15494520E+05 10.606845 7.989405 0.478504 2.135668 0.998500 30.759104 85.570540 0.627415 0.388344 -1.105148 -0.043485 -0.010180 -0.013409 0.046630 -0.009145 -0.018199 -0.006506 -0.148833 0.163129 -0.104338 0.045259 0.059079 12.024855 22.062079 0.439678 0.590280 6.735044 -0.464674 7.277443 -0.000006 124 N 7.096945 6.246642 9.018296 -0.151924 34.413836 0.48899060E+03 0.11654145E+05 8.833053 7.156487 -0.014796 2.019534 0.999531 27.354559 75.209835 0.654328 0.392763 -1.097011 -0.059865 0.096592 -0.058866 0.127980 0.019820 -0.036661 0.025861 0.059553 0.005206 -0.059949 0.005498 0.054451 9.780645 10.033152 -3.486787 -1.678933 9.553232 -1.865439 9.755550 -0.000007 125 N 4.671244 2.889997 8.481717 -0.412192 47.639751 0.61636664E+03 0.15494315E+05 10.606779 7.989361 0.478508 2.135673 0.998500 30.758940 85.569917 0.627417 0.388344 -1.105149 -0.043486 0.010180 0.013410 0.046632 0.009145 0.018199 -0.006507 -0.148831 0.163126 -0.104337 0.045258 0.059078 12.024775 22.061918 -0.439674 -0.590279 6.735006 -0.464671 7.277402 -0.000007 126 N 7.096945 0.477408 11.153854 -0.151923 34.413805 0.48899006E+03 0.11654128E+05 8.833048 7.156483 -0.014795 2.019534 0.999531 27.354541 75.209770 0.654328 0.392763 -1.097011 -0.059865 -0.096592 0.058866 0.127980 -0.019820 0.036661 0.025861 0.059553 0.005206 -0.059949 0.005498 0.054451 9.780638 10.033144 3.486782 1.678932 9.553225 -1.865439 9.755545 -0.000006 127 N 10.033094 1.757667 10.558103 -0.412189 47.639433 0.61636157E+03 0.15494153E+05 10.606731 7.989326 0.478519 2.135678 0.998500 30.758813 85.569429 0.627419 0.388343 -1.105149 -0.043487 0.013411 -0.010181 0.046632 0.018197 -0.009145 0.006506 -0.155979 0.141684 -0.104337 0.045259 0.059078 12.024720 22.061813 -0.590271 0.439673 7.277368 0.464669 6.734979 -0.000006 128 N 1.735095 4.429804 12.970692 -0.151925 34.414093 0.48899483E+03 0.11654274E+05 8.833101 7.156520 -0.014809 2.019527 0.999531 27.354698 75.210379 0.654326 0.392763 -1.097010 -0.059864 0.058866 0.096592 0.127980 0.036660 0.019820 -0.025861 0.027174 -0.091931 -0.059949 0.005499 0.054450 9.780701 10.033211 1.678936 -3.486817 9.755600 1.865455 9.553293 -0.000007 129 N 10.033094 4.966383 9.614047 -0.412189 47.639497 0.61636254E+03 0.15494184E+05 10.606741 7.989333 0.478518 2.135677 0.998500 30.758837 85.569524 0.627419 0.388344 -1.105149 -0.043487 -0.013410 0.010181 0.046632 -0.018198 0.009145 0.006507 -0.155980 0.141683 -0.104337 0.045258 0.059079 12.024732 22.061838 0.590272 -0.439671 7.277375 0.464669 6.734985 -0.000006 130 N 1.735095 2.294246 7.201458 -0.151923 34.413873 0.48899110E+03 0.11654160E+05 8.833061 7.156491 -0.014799 2.019532 0.999531 27.354576 75.209912 0.654328 0.392763 -1.097011 -0.059864 -0.058866 -0.096591 0.127980 -0.036661 -0.019820 -0.025861 0.027173 -0.091932 -0.059949 0.005498 0.054451 9.780655 10.033159 -1.678931 3.486793 9.755559 1.865444 9.553246 -0.000007 131 N 6.052456 9.614047 1.757667 -0.412193 47.640017 0.61637042E+03 0.15494436E+05 10.606822 7.989388 0.478508 2.135671 0.998500 30.759036 85.570291 0.627416 0.388344 -1.105148 0.043485 0.010180 0.013410 0.046631 -0.009145 -0.018198 -0.006507 -0.148833 0.163131 -0.104338 0.045259 0.059079 12.024828 22.062028 0.439675 0.590277 6.735030 -0.464673 7.277426 -0.000006 132 N 3.626755 7.201458 4.429804 -0.151923 34.413757 0.48898921E+03 0.11654103E+05 8.833039 7.156477 -0.014794 2.019535 0.999531 27.354514 75.209670 0.654329 0.392763 -1.097011 0.059864 -0.096591 0.058866 0.127980 0.019820 -0.036661 0.025861 0.059553 0.005206 -0.059949 0.005498 0.054451 9.780629 10.033134 -3.486779 -1.678932 9.553216 -1.865435 9.755537 -0.000006 133 N 6.052456 10.558103 4.966383 -0.412189 47.639489 0.61636255E+03 0.15494185E+05 10.606740 7.989334 0.478514 2.135676 0.998500 30.758836 85.569526 0.627419 0.388344 -1.105149 0.043487 -0.010181 -0.013410 0.046632 0.009145 0.018198 -0.006506 -0.148831 0.163125 -0.104336 0.045259 0.059078 12.024730 22.061830 -0.439674 -0.590275 6.734984 -0.464669 7.277376 -0.000006 134 N 3.626755 12.970692 2.294246 -0.151925 34.414043 0.48899401E+03 0.11654249E+05 8.833090 7.156513 -0.014806 2.019528 0.999531 27.354671 75.210267 0.654327 0.392763 -1.097010 0.059865 0.096592 -0.058866 0.127981 -0.019820 0.036661 0.025861 0.059553 0.005205 -0.059949 0.005499 0.054451 9.780689 10.033197 3.486809 1.678934 9.553280 -1.865453 9.755590 -0.000006 135 N 0.690606 11.690433 2.889997 -0.412193 47.640008 0.61637028E+03 0.15494431E+05 10.606819 7.989386 0.478509 2.135671 0.998500 30.759034 85.570272 0.627416 0.388344 -1.105149 0.043485 -0.013410 0.010180 0.046631 0.018198 -0.009145 0.006506 -0.155981 0.141685 -0.104338 0.045259 0.059079 12.024825 22.062021 -0.590276 0.439677 7.277425 0.464673 6.735028 -0.000006 136 N 8.988605 9.018296 0.477408 -0.151925 34.414054 0.48899417E+03 0.11654254E+05 8.833093 7.156515 -0.014807 2.019528 0.999531 27.354676 75.210292 0.654327 0.392763 -1.097010 0.059865 -0.058866 -0.096592 0.127980 0.036661 0.019820 -0.025861 0.027174 -0.091932 -0.059949 0.005499 0.054451 9.780693 10.033202 1.678936 -3.486812 9.755593 1.865452 9.553282 -0.000006 137 N 0.690606 8.481717 3.834053 -0.412189 47.639441 0.61636187E+03 0.15494163E+05 10.606733 7.989329 0.478514 2.135677 0.998500 30.758819 85.569457 0.627419 0.388344 -1.105149 0.043487 0.013410 -0.010181 0.046632 -0.018198 0.009145 0.006507 -0.155979 0.141683 -0.104336 0.045258 0.059079 12.024721 22.061811 0.590275 -0.439671 7.277371 0.464668 6.734980 -0.000007 138 N 8.988605 11.153854 6.246642 -0.151923 34.413779 0.48898959E+03 0.11654115E+05 8.833044 7.156480 -0.014796 2.019535 0.999531 27.354526 75.209722 0.654328 0.392763 -1.097011 0.059865 0.058866 0.096591 0.127980 -0.036661 -0.019820 -0.025861 0.027173 -0.091933 -0.059949 0.005498 0.054451 9.780635 10.033141 -1.678931 3.486782 9.755540 1.865436 9.553223 -0.000007 139 O 4.335592 8.423890 9.649012 -0.193581 29.963787 0.35553192E+03 0.76963726E+04 7.780684 5.820926 0.330911 2.235205 0.998966 22.516842 55.905642 0.791702 0.357385 -1.141895 0.008735 0.082856 -0.164522 0.184415 -0.144095 -0.008232 -0.017908 0.038662 -0.197618 -0.119165 -0.059286 0.178451 9.437346 12.233486 -6.288622 -2.669751 9.894648 1.631671 6.183903 -0.000009 140 O 4.335592 11.748260 10.523138 -0.193581 29.963787 0.35553193E+03 0.76963729E+04 7.780684 5.820925 0.330912 2.235205 0.998966 22.516844 55.905645 0.791702 0.357385 -1.141895 0.008735 -0.082856 0.164523 0.184416 0.144095 0.008232 -0.017908 0.038662 -0.197618 -0.119165 -0.059286 0.178451 9.437345 12.233485 6.288620 2.669751 9.894646 1.631671 6.183903 -0.000009 141 O 9.697442 3.799088 1.699840 -0.193582 29.963810 0.35553214E+03 0.76963786E+04 7.780689 5.820928 0.330908 2.235203 0.998966 22.516847 55.905661 0.791702 0.357385 -1.141895 0.008735 0.164522 0.082856 0.184415 0.008231 -0.144095 0.017909 0.118140 0.040816 -0.119165 -0.059286 0.178451 9.437353 12.233498 2.669753 -6.288629 6.183906 -1.631673 9.894655 -0.000009 142 O 9.697442 2.924962 5.024210 -0.193582 29.963797 0.35553202E+03 0.76963753E+04 7.780686 5.820927 0.330909 2.235204 0.998966 22.516845 55.905653 0.791702 0.357385 -1.141895 0.008735 -0.164522 -0.082856 0.184415 -0.008231 0.144096 0.017909 0.118140 0.040816 -0.119165 -0.059286 0.178451 9.437349 12.233491 -2.669752 6.288625 6.183905 -1.631672 9.894651 -0.000009 143 O 6.388108 5.024210 3.799088 -0.193581 29.963783 0.35553188E+03 0.76963715E+04 7.780684 5.820925 0.330911 2.235204 0.998966 22.516841 55.905639 0.791702 0.357385 -1.141895 -0.008735 -0.082856 0.164522 0.184415 -0.144095 -0.008232 -0.017909 0.038662 -0.197618 -0.119165 -0.059286 0.178451 9.437344 12.233484 -6.288620 -2.669750 9.894646 1.631671 6.183903 -0.000009 144 O 6.388108 1.699840 2.924962 -0.193581 29.963793 0.35553193E+03 0.76963729E+04 7.780685 5.820925 0.330911 2.235204 0.998966 22.516843 55.905641 0.791702 0.357385 -1.141895 -0.008735 0.082856 -0.164522 0.184415 0.144095 0.008232 -0.017908 0.038662 -0.197618 -0.119165 -0.059286 0.178451 9.437347 12.233490 6.288624 2.669751 9.894649 1.631672 6.183903 -0.000009 145 O 1.026258 9.649012 11.748260 -0.193581 29.963818 0.35553224E+03 0.76963816E+04 7.780691 5.820929 0.330908 2.235203 0.998966 22.516849 55.905672 0.791702 0.357385 -1.141895 -0.008735 -0.164523 -0.082856 0.184416 0.008232 -0.144095 0.017909 0.118140 0.040817 -0.119165 -0.059286 0.178451 9.437355 12.233500 2.669754 -6.288630 6.183907 -1.631673 9.894657 -0.000009 146 O 1.026258 10.523138 8.423890 -0.193582 29.963787 0.35553192E+03 0.76963727E+04 7.780684 5.820926 0.330911 2.235204 0.998966 22.516843 55.905644 0.791702 0.357385 -1.141895 -0.008735 0.164522 0.082856 0.184415 -0.008232 0.144095 0.017909 0.118140 0.040816 -0.119165 -0.059286 0.178451 9.437345 12.233485 -2.669751 6.288621 6.183903 -1.631671 9.894648 -0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000311 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= 6152 The rms potential error without charges in kcal/mol is= 0.85002 The rms potential error with partial charges in kcal/mol is= 0.32602 The RRMSE value at monopole order= 0.38355 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.31255 The RRMSE value at monopole order with cloud penetration is= 0.36769 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30631 The RRMSE value at dipole order= 0.36035 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29032 The RRMSE value at dipole order with cloud penetration= 0.34154 ****************************************************** 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.