232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.672700 0.000000 0.000000 }, { 8.336320 15.490970 0.000000 }, { 8.336326 0.000001 16.777021 }] Cu 8.258626 14.513180 0.875760 0.841139 Cu 20.918552 8.723275 0.875760 0.868102 Cu 20.918531 14.513180 7.512750 0.868613 Cu 24.931328 8.723275 7.512750 0.841573 Cu 8.414020 0.977791 15.901261 0.841143 Cu 12.426794 6.767696 15.901261 0.868099 Cu 12.426815 0.977791 9.264271 0.868614 Cu 8.414018 6.767696 9.264271 0.841571 H 3.259508 0.052670 3.446000 0.120787 H 5.083498 0.898477 4.533151 0.127232 H 5.003466 4.120598 2.147459 0.120165 H 3.211154 3.253104 1.023398 0.121727 H 19.847135 14.778386 13.193449 0.123793 H 21.631117 13.663036 12.270713 0.120006 H 21.779504 11.243347 15.465058 0.125960 H 19.955507 12.309126 16.354240 0.123121 H 17.581342 7.692816 3.446000 0.121292 H 15.757349 6.847009 4.533151 0.126546 H 15.837388 3.624887 2.147459 0.120037 H 17.629703 4.492381 1.023398 0.121494 H 26.002708 8.458070 13.193449 0.123808 H 24.218728 9.573420 12.270713 0.120038 H 24.070332 11.993110 15.465058 0.124582 H 25.894326 10.927331 16.354240 0.122618 H 9.245005 0.052670 4.942510 0.121748 H 7.421012 0.898476 3.855359 0.126643 H 7.501031 4.120598 6.241052 0.119963 H 9.293346 3.253104 7.365112 0.121536 H 17.666347 14.778386 11.972082 0.122937 H 15.882369 13.663036 12.894818 0.119884 H 15.733991 11.243347 9.700474 0.124887 H 17.557984 12.309125 8.811291 0.121967 H 11.595841 7.692816 4.942510 0.121293 H 13.419837 6.847009 3.855359 0.126945 H 13.339811 3.624887 6.241052 0.120680 H 11.547493 4.492382 7.365112 0.121228 H 11.510799 8.458070 11.972082 0.123549 H 13.294774 9.573420 12.894818 0.120750 H 13.443161 11.993110 9.700474 0.125420 H 11.619171 10.927331 8.811291 0.122944 H 30.085838 15.438301 13.331021 0.120786 H 28.261848 14.592494 12.243870 0.127231 H 28.341880 11.370373 14.629562 0.120165 H 30.134192 12.237867 15.753623 0.121727 H 13.498211 0.712585 3.583572 0.123793 H 11.714229 1.827935 4.506308 0.120005 H 11.565842 4.247624 1.311963 0.125959 H 13.389839 3.181845 0.422781 0.123120 H 15.764004 7.798155 13.331021 0.121294 H 17.587997 8.643962 12.243870 0.126547 H 17.507958 11.866084 14.629562 0.120037 H 15.715643 10.998590 15.753623 0.121495 H 7.342638 7.032901 3.583572 0.123808 H 9.126618 5.917551 4.506308 0.120038 H 9.275014 3.497861 1.311963 0.124582 H 7.451020 4.563640 0.422781 0.122620 H 24.100341 15.438301 11.834511 0.121748 H 25.924334 14.592495 12.921662 0.126642 H 25.844315 11.370373 10.535969 0.119963 H 24.052000 12.237867 9.411909 0.121536 H 15.678999 0.712585 4.804939 0.122937 H 17.462977 1.827935 3.882203 0.119884 H 17.611355 4.247624 7.076547 0.124887 H 15.787362 3.181846 7.965730 0.121967 H 21.749505 7.798155 11.834511 0.121292 H 19.925509 8.643962 12.921662 0.126944 H 20.005535 11.866084 10.535969 0.120680 H 21.797853 10.998589 9.411909 0.121228 H 21.834547 7.032901 4.804939 0.123548 H 20.050572 5.917551 3.882203 0.120750 H 19.902185 3.497861 7.076547 0.125420 H 21.726175 4.563640 7.965730 0.122943 H 6.252249 4.086518 4.194255 0.284146 H 14.588599 3.658967 4.194255 0.284014 H 27.093097 11.404453 12.582766 0.284146 H 18.756747 11.832004 12.582766 0.284014 H 22.924922 11.618228 12.270713 0.284468 H 14.588572 11.618228 12.894818 0.284522 H 10.420424 3.872743 4.506308 0.284468 H 18.756774 3.872743 3.882203 0.284522 C 3.041094 1.546619 2.097799 -0.059686 C 3.617970 0.868114 3.174883 -0.081937 C 4.696691 1.380555 3.837576 -0.208062 C 5.225214 2.620143 3.477541 0.271619 C 4.653341 3.300506 2.408174 -0.210612 C 3.581288 2.780010 1.731724 -0.084649 C 1.869006 0.985536 1.382427 0.587900 C 18.523320 14.345259 15.481835 0.583833 C 19.708751 13.657769 14.874842 -0.054131 C 20.227273 14.058986 13.645087 -0.089000 C 21.299330 13.390705 13.094465 -0.208010 C 21.897881 12.314083 13.748098 0.268126 C 21.382693 11.939821 14.995637 -0.208103 C 20.298132 12.590132 15.534850 -0.084847 C 17.799760 6.198867 2.097799 -0.062417 C 17.222881 6.877371 3.174883 -0.083097 C 16.144158 6.364930 3.837576 -0.207068 C 15.615636 5.125343 3.477541 0.270324 C 16.187512 4.444979 2.408174 -0.209264 C 17.259567 4.965476 1.731724 -0.084891 C 18.971850 6.759950 1.382427 0.591581 C 27.326516 8.891198 15.481835 0.586797 C 26.141087 9.578687 14.874842 -0.059064 C 25.622568 9.177471 13.645087 -0.088091 C 24.550513 9.845751 13.094465 -0.208684 C 23.951960 10.922374 13.748098 0.266778 C 24.467144 11.296636 14.995637 -0.206478 C 25.551704 10.646325 15.534850 -0.083983 C 9.463413 1.546619 6.290712 -0.064219 C 8.886540 0.868114 5.213627 -0.083452 C 7.807816 1.380556 4.550935 -0.206560 C 7.279289 2.620143 4.910970 0.270255 C 7.851159 3.300506 5.980337 -0.210294 C 8.923214 2.780010 6.656786 -0.083449 C 10.635503 0.985536 7.006084 0.593947 C 18.990164 14.345258 9.683697 0.586312 C 17.804735 13.657769 10.290689 -0.058002 C 17.286212 14.058985 11.520445 -0.088169 C 16.214158 13.390705 12.071067 -0.208589 C 15.615611 12.314083 11.417434 0.267006 C 16.130800 11.939821 10.169895 -0.207057 C 17.215358 12.590132 9.630681 -0.082965 C 11.377429 6.198867 6.290712 -0.059603 C 11.954305 6.877371 5.213627 -0.082344 C 13.033031 6.364930 4.550935 -0.208237 C 13.561557 5.125343 4.910970 0.272846 C 12.989683 4.444979 5.980337 -0.211840 C 11.917627 4.965476 6.656786 -0.084071 C 10.205337 6.759950 7.006084 0.587383 C 10.186989 8.891198 9.683697 0.582634 C 11.372415 9.578687 10.290689 -0.054023 C 11.890935 9.177471 11.520445 -0.088297 C 12.962988 9.845751 12.071067 -0.210119 C 13.561537 10.922374 11.417434 0.268577 C 13.046351 11.296636 10.169895 -0.207516 C 11.961794 10.646325 9.630681 -0.084845 C 30.304252 13.944352 14.679222 -0.059686 C 29.727376 14.622857 13.602138 -0.081937 C 28.648655 14.110416 12.939445 -0.208062 C 28.120132 12.870828 13.299480 0.271619 C 28.692005 12.190465 14.368847 -0.210612 C 29.764058 12.710961 15.045297 -0.084649 C 31.476340 14.505435 15.394594 0.587900 C 14.822026 1.145712 1.295186 0.583833 C 13.636595 1.833202 1.902179 -0.054131 C 13.118073 1.431985 3.131934 -0.088999 C 12.046016 2.100266 3.682556 -0.208009 C 11.447465 3.176888 3.028923 0.268126 C 11.962653 3.551150 1.781384 -0.208103 C 13.047214 2.900839 1.242171 -0.084847 C 15.545586 9.292104 14.679222 -0.062416 C 16.122465 8.613600 13.602138 -0.083097 C 17.201188 9.126041 12.939445 -0.207068 C 17.729710 10.365628 13.299480 0.270324 C 17.157834 11.045992 14.368847 -0.209264 C 16.085779 10.525495 15.045297 -0.084891 C 14.373496 8.731021 15.394594 0.591581 C 6.018830 6.599773 1.295186 0.586797 C 7.204259 5.912284 1.902179 -0.059064 C 7.722778 6.313500 3.131934 -0.088091 C 8.794833 5.645220 3.682556 -0.208684 C 9.393386 4.568597 3.028923 0.266778 C 8.878202 4.194335 1.781384 -0.206478 C 7.793642 4.844646 1.242171 -0.083983 C 23.881933 13.944352 10.486309 -0.064219 C 24.458806 14.622857 11.563394 -0.083452 C 25.537530 14.110415 12.226086 -0.206560 C 26.066057 12.870828 11.866051 0.270255 C 25.494187 12.190465 10.796684 -0.210294 C 24.422132 12.710961 10.120235 -0.083449 C 22.709843 14.505435 9.770937 0.593947 C 14.355182 1.145713 7.093324 0.586312 C 15.540611 1.833202 6.486332 -0.058002 C 16.059134 1.431986 5.256576 -0.088168 C 17.131188 2.100266 4.705954 -0.208589 C 17.729735 3.176888 5.359587 0.267006 C 17.214546 3.551150 6.607126 -0.207057 C 16.129988 2.900839 7.146340 -0.082966 C 21.967917 9.292104 10.486309 -0.059603 C 21.391041 8.613600 11.563394 -0.082344 C 20.312315 9.126041 12.226086 -0.208237 C 19.783789 10.365628 11.866051 0.272846 C 20.355663 11.045992 10.796684 -0.211840 C 21.427719 10.525495 10.120235 -0.084071 C 23.140009 8.731021 9.770937 0.587383 C 23.158357 6.599773 7.093324 0.582634 C 21.972931 5.912284 6.486332 -0.054023 C 21.454411 6.313500 5.256576 -0.088298 C 20.382358 5.645220 4.705954 -0.210119 C 19.783809 4.568597 5.359587 0.268577 C 20.298995 4.194335 6.607126 -0.207516 C 21.383552 4.844646 7.146340 -0.084845 N 6.252250 3.227699 4.194255 -0.399710 N 14.588598 4.517787 4.194255 -0.399795 N 27.093096 12.263272 12.582766 -0.399710 N 18.756748 10.973184 12.582766 -0.399795 N 22.924921 11.618228 13.130368 -0.394714 N 14.588573 11.618228 12.035164 -0.394560 N 10.420425 3.872743 3.646653 -0.394714 N 18.756773 3.872743 4.741857 -0.394560 O 18.008133 13.790992 16.493825 -0.544055 O 9.671801 15.435822 1.857552 -0.530599 O 1.475530 1.592782 0.351982 -0.538763 O 18.123174 15.422501 14.959399 -0.520102 O 27.841700 9.445465 16.493825 -0.549818 O 19.505374 7.800633 1.857552 -0.537105 O 19.365329 6.152703 0.351982 -0.544974 O 27.726664 7.813956 14.959399 -0.525989 O 19.505353 13.790991 8.671707 -0.549835 O 19.505352 15.435823 6.530959 -0.537637 O 11.028976 1.592782 8.036529 -0.546345 O 19.390306 15.422501 10.206133 -0.526097 O 9.671803 9.445465 8.671707 -0.543218 O 9.671809 7.800633 6.530959 -0.530701 O 9.811861 6.152704 8.036529 -0.538560 O 9.786845 7.813956 10.206133 -0.519771 O 15.337213 1.699979 0.283196 -0.544055 O 23.673545 0.055149 14.919469 -0.530599 O 31.869816 13.898189 16.425039 -0.538763 O 15.222172 0.068470 1.817622 -0.520102 O 5.503646 6.045506 0.283196 -0.549819 O 13.839972 7.690338 14.919469 -0.537107 O 13.980017 9.338268 16.425039 -0.544973 O 5.618682 7.677015 1.817622 -0.525987 O 13.839993 1.699980 8.105314 -0.549835 O 13.839994 0.055148 10.246062 -0.537637 O 22.316370 13.898189 8.740492 -0.546345 O 13.955040 0.068470 6.570888 -0.526097 O 23.673543 6.045506 8.105314 -0.543217 O 23.673537 7.690338 10.246062 -0.530700 O 23.533485 9.338267 8.740492 -0.538560 O 23.558501 7.677015 6.570888 -0.519771 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 8.258626 14.513180 0.875760 0.841139 52.892067 0.77843074E+03 0.19860192E+05 12.344661 9.676349 0.951521 2.233556 0.996335 40.225941 97.788054 0.532241 0.451060 -1.111940 -0.006550 -0.110192 0.086608 0.140307 -0.007514 0.007052 0.082689 0.103232 -0.067793 -0.115216 0.051701 0.063515 16.329626 18.069327 -0.191230 0.447579 14.446414 7.950991 16.473137 -0.000504 2 Cu 20.918552 8.723275 0.875760 0.868102 50.695894 0.74033074E+03 0.18629415E+05 11.951523 9.387485 1.044434 2.268304 0.996539 39.642896 95.319383 0.545291 0.446379 -1.116234 0.006750 0.113674 0.089278 0.144699 -0.007823 -0.006605 -0.082916 0.104444 -0.064283 -0.115576 0.052048 0.063528 15.777317 17.473097 -0.183683 -0.430893 13.951621 -7.649299 15.907233 -0.659337 3 Cu 20.918531 14.513180 7.512750 0.868613 50.681001 0.74001539E+03 0.18619402E+05 11.949170 9.385322 1.114348 2.290021 0.996857 39.635588 95.294914 0.545371 0.446364 -1.116249 0.007094 -0.114270 -0.088515 0.144717 0.007884 0.006450 -0.083102 0.105003 -0.065106 -0.115953 0.052009 0.063944 15.774725 17.470076 0.183671 0.430989 13.949074 -7.648177 15.905025 0.658688 4 Cu 24.931328 8.723275 7.512750 0.841573 52.861793 0.77784749E+03 0.19841517E+05 12.340420 9.672860 0.944186 2.231787 0.996340 40.212978 97.745967 0.532328 0.451073 -1.111936 -0.006834 0.110191 -0.086205 0.140072 0.007606 -0.006515 0.082927 0.103846 -0.067176 -0.115553 0.051868 0.063684 16.324671 18.064527 0.191464 -0.447312 14.441330 7.948428 16.468155 -0.000872 5 Cu 8.414020 0.977791 15.901261 0.841143 52.891734 0.77842531E+03 0.19860013E+05 12.344592 9.676301 0.951538 2.233562 0.996335 40.225898 97.787758 0.532244 0.451059 -1.111941 0.006550 0.110191 -0.086607 0.140306 -0.007514 0.007052 0.082689 0.103231 -0.067793 -0.115215 0.051701 0.063515 16.329527 18.069220 -0.191227 0.447576 14.446325 7.950935 16.473035 0.000494 6 Cu 12.426794 6.767696 15.901261 0.868099 50.695744 0.74032899E+03 0.18629358E+05 11.951491 9.387468 1.044429 2.268302 0.996539 39.642906 95.319340 0.545292 0.446379 -1.116235 -0.006750 -0.113674 -0.089278 0.144699 -0.007824 -0.006605 -0.082918 0.104447 -0.064284 -0.115579 0.052050 0.063529 15.777263 17.473036 -0.183686 -0.430889 13.951574 -7.649264 15.907180 0.659396 7 Cu 12.426815 0.977791 9.264271 0.868614 50.680830 0.74001286E+03 0.18619320E+05 11.949135 9.385299 1.114351 2.290022 0.996857 39.635573 95.294791 0.545373 0.446363 -1.116250 -0.007094 0.114270 0.088514 0.144716 0.007884 0.006450 -0.083103 0.105003 -0.065106 -0.115953 0.052009 0.063944 15.774672 17.470018 0.183673 0.430986 13.949027 -7.648145 15.904971 -0.658640 8 Cu 8.414018 6.767696 9.264271 0.841571 52.861929 0.77784979E+03 0.19841593E+05 12.340451 9.672882 0.944177 2.231784 0.996340 40.212987 97.746082 0.532326 0.451074 -1.111935 0.006834 -0.110192 0.086205 0.140072 0.007606 -0.006515 0.082929 0.103850 -0.067176 -0.115556 0.051870 0.063686 16.324715 18.064574 0.191461 -0.447316 14.441369 7.948453 16.468201 0.000879 9 H 3.259508 0.052670 3.446000 0.120787 1.099608 0.80110717E+01 0.77087364E+02 1.635695 1.561386 -0.879439 2.469079 0.999117 3.157199 8.187332 0.557766 1.141199 -0.744540 -0.015086 -0.036648 0.014187 0.042095 0.005482 0.004818 -0.012278 -0.015716 -0.002647 -0.015602 -0.001353 0.016954 1.651499 1.587859 0.318962 0.016514 1.956173 -0.106634 1.410466 0.000001 10 H 5.083498 0.898477 4.533151 0.127232 1.089761 0.79981178E+01 0.77164636E+02 1.642252 1.572453 -0.922772 2.446428 0.998829 3.201453 8.395518 0.547617 1.159308 -0.739375 0.009898 -0.021112 0.025917 0.034862 0.006897 0.007027 -0.010575 -0.015734 -0.005868 -0.017354 0.001773 0.015582 1.660252 1.731252 -0.126861 0.370547 1.518852 -0.265485 1.730652 0.000001 11 H 5.003466 4.120598 2.147459 0.120165 0.943518 0.67605497E+01 0.64860007E+02 1.696431 1.600792 -1.293291 2.267557 0.993809 3.800927 11.195264 0.449151 1.421410 -0.677515 0.008906 0.028989 -0.015860 0.034223 0.002848 0.009041 -0.006606 -0.008027 0.001762 -0.013583 0.003402 0.010181 1.756120 1.694332 0.392820 -0.050953 2.083815 -0.276577 1.490214 0.000006 12 H 3.211154 3.253104 1.023398 0.121727 1.110121 0.82471217E+01 0.81595806E+02 1.774380 1.682815 -1.081138 2.375942 0.996747 3.491880 9.819125 0.480772 1.287661 -0.707714 -0.012662 0.021307 -0.033908 0.042001 0.002566 0.005798 -0.009966 -0.004709 0.013001 -0.012241 -0.000718 0.012959 1.818950 1.754251 -0.122413 0.350392 1.765489 -0.273913 1.937109 0.000004 13 H 19.847135 14.778386 13.193449 0.123793 1.127027 0.83813196E+01 0.83000221E+02 1.772700 1.681854 -1.070579 2.382058 0.996777 3.445299 9.594621 0.488702 1.265597 -0.712994 -0.012466 0.035200 -0.020478 0.042588 -0.006668 -0.003093 -0.011065 -0.009868 -0.002064 -0.013922 -0.000510 0.014431 1.812909 1.752076 -0.344206 0.126651 1.935258 -0.262727 1.751393 -0.000026 14 H 21.631117 13.663036 12.270713 0.120006 0.936437 0.67059675E+01 0.64138182E+02 1.682937 1.590865 -1.254782 2.287474 0.994025 3.750730 10.992319 0.452496 1.415260 -0.678968 0.008160 0.015846 -0.029767 0.034696 -0.009292 -0.003417 -0.006572 -0.006734 0.012926 -0.014411 0.003933 0.010478 1.741110 1.665213 0.050227 -0.371923 1.473247 -0.274530 2.084869 -0.000002 15 H 21.779504 11.243347 15.465058 0.125960 1.088784 0.80317183E+01 0.77616099E+02 1.644551 1.578407 -0.935005 2.440360 0.998817 3.216378 8.457958 0.544881 1.163217 -0.738315 0.010547 -0.026326 0.021247 0.035436 -0.006883 -0.006675 -0.010544 -0.005877 0.026372 -0.017137 0.001538 0.015599 1.660001 1.752688 -0.369626 0.121164 1.719038 -0.251417 1.508278 0.000000 16 H 19.955507 12.309126 16.354240 0.123121 1.083186 0.78775495E+01 0.75530040E+02 1.622615 1.550779 -0.866601 2.474698 0.999259 3.146814 8.161719 0.558004 1.144827 -0.743503 -0.014561 -0.014198 0.037135 0.042339 -0.004835 -0.004945 -0.012065 -0.007862 0.026358 -0.015357 -0.001801 0.017158 1.638549 1.575394 -0.018509 -0.313681 1.396056 -0.099420 1.944197 0.000001 17 H 17.581342 7.692816 3.446000 0.121292 1.093735 0.79573594E+01 0.76431558E+02 1.628715 1.555226 -0.871844 2.472515 0.999156 3.150317 8.158483 0.559440 1.139854 -0.744860 0.015213 0.036154 0.013926 0.041623 0.005504 -0.004930 0.012270 -0.015708 -0.002520 -0.015697 -0.001239 0.016936 1.644312 1.581198 0.316468 -0.016415 1.946616 0.105775 1.405123 -0.000266 18 H 15.757349 6.847009 4.533151 0.126546 1.092156 0.80201607E+01 0.77437716E+02 1.645485 1.575273 -0.924916 2.445399 0.998804 3.204917 8.410421 0.546735 1.160272 -0.739153 -0.010054 0.021160 0.026335 0.035247 0.007027 -0.007181 0.010450 -0.015670 -0.006235 -0.017486 0.002003 0.015484 1.663622 1.734756 -0.127407 -0.371838 1.521786 0.266500 1.734325 0.000090 19 H 15.837388 3.624887 2.147459 0.120037 0.947080 0.67916105E+01 0.65235397E+02 1.700639 1.604341 -1.298905 2.264440 0.993707 3.809753 11.229432 0.448687 1.421189 -0.677514 -0.008852 -0.028773 -0.015549 0.033882 0.002932 -0.009181 0.006551 -0.008097 0.001635 -0.013738 0.003573 0.010165 1.760692 1.698273 0.394538 0.051302 2.090218 0.278040 1.493584 -0.000092 20 H 17.629703 4.492381 1.023398 0.121494 1.107749 0.82275643E+01 0.81371042E+02 1.773563 1.682201 -1.077499 2.377936 0.996820 3.490852 9.821064 0.480166 1.289781 -0.707275 0.012578 -0.021211 -0.033902 0.041922 0.002763 -0.005913 0.010044 -0.004402 0.013160 -0.012500 -0.000500 0.013000 1.818073 1.753377 -0.122220 -0.349904 1.764778 0.273610 1.936064 0.000220 21 H 26.002708 8.458070 13.193449 0.123808 1.127592 0.83886827E+01 0.83116643E+02 1.775833 1.684618 -1.081452 2.378138 0.996616 3.446932 9.611222 0.487272 1.268645 -0.712348 0.012884 -0.035089 -0.019952 0.042371 -0.006548 0.003355 0.011028 -0.009867 -0.001453 -0.013998 -0.000301 0.014299 1.816180 1.754978 -0.345240 -0.127148 1.938998 0.263762 1.754563 0.000269 22 H 24.218728 9.573420 12.270713 0.120038 0.939527 0.67336830E+01 0.64470898E+02 1.686398 1.593908 -1.260674 2.284480 0.994024 3.758552 11.021693 0.452158 1.414832 -0.679007 -0.008271 -0.015999 -0.029689 0.034725 -0.009447 0.003226 0.006265 -0.006601 0.013287 -0.014359 0.004039 0.010320 1.744839 1.668524 0.050422 0.373136 1.476086 0.275590 2.089908 -0.000093 23 H 24.070332 11.993110 15.465058 0.124582 1.090069 0.80419778E+01 0.77720218E+02 1.643732 1.577727 -0.924747 2.443858 0.998891 3.220189 8.461196 0.546013 1.160732 -0.738899 -0.010836 0.026955 0.021404 0.036085 -0.006799 0.006810 0.010498 -0.005688 0.026703 -0.017138 0.001496 0.015642 1.659118 1.751748 -0.369180 -0.121029 1.718013 0.251140 1.507591 0.000089 24 H 25.894326 10.927331 16.354240 0.122618 1.086399 0.79080220E+01 0.75915144E+02 1.628144 1.555656 -0.875399 2.471309 0.999184 3.149763 8.181310 0.555975 1.147600 -0.742860 0.014415 0.013995 0.036740 0.041874 -0.005072 0.005143 0.012172 -0.007617 0.026559 -0.015715 -0.001544 0.017259 1.644229 1.580501 -0.018463 0.315680 1.400182 0.100194 1.952003 -0.000211 25 H 9.245005 0.052670 4.942510 0.121748 1.093183 0.79538598E+01 0.76400166E+02 1.629329 1.555839 -0.876388 2.471033 0.999122 3.148729 8.158194 0.558737 1.141255 -0.744527 0.015016 -0.036127 -0.014135 0.041598 -0.005546 0.004837 0.012108 -0.015592 -0.002836 -0.015551 -0.001215 0.016766 1.644916 1.581817 -0.316593 0.016462 1.947300 0.105777 1.405630 0.000269 26 H 7.421012 0.898476 3.855359 0.126643 1.095123 0.80475644E+01 0.77775147E+02 1.649072 1.578434 -0.932856 2.441859 0.998755 3.208550 8.426217 0.545896 1.160967 -0.738981 -0.009896 -0.021413 -0.025930 0.035054 -0.007034 0.007188 0.010648 -0.015589 -0.005697 -0.017578 0.001988 0.015590 1.667330 1.738622 0.127994 0.373366 1.524928 0.267604 1.738440 -0.000088 27 H 7.501031 4.120598 6.241052 0.119963 0.945371 0.67773840E+01 0.65067452E+02 1.699104 1.603101 -1.296070 2.265936 0.993730 3.806589 11.218998 0.448656 1.421972 -0.677391 -0.008960 0.028849 0.015838 0.034108 -0.002930 0.009101 0.006546 -0.007866 0.001346 -0.013629 0.003564 0.010065 1.759015 1.696795 -0.393654 -0.051104 2.087719 0.277507 1.492533 0.000092 28 H 9.293346 3.253104 7.365112 0.121536 1.105907 0.82067073E+01 0.81080937E+02 1.768396 1.677520 -1.067816 2.381481 0.996845 3.486130 9.789952 0.482124 1.285873 -0.708094 0.012550 0.021363 0.034022 0.042088 -0.002715 0.005957 0.010031 -0.004251 0.012866 -0.012482 -0.000462 0.012944 1.812667 1.748228 0.121818 0.348359 1.759507 0.272462 1.930267 -0.000220 29 H 17.666347 14.778386 11.972082 0.122937 1.126974 0.83804574E+01 0.82987841E+02 1.772565 1.681714 -1.068395 2.383041 0.996762 3.446174 9.596191 0.488755 1.265517 -0.713020 0.012746 0.035679 0.020505 0.043081 0.006738 -0.003410 0.010826 -0.009479 -0.001607 -0.014020 -0.000024 0.014044 1.812765 1.751789 0.344201 0.126751 1.935239 0.262905 1.751268 -0.000269 30 H 15.882369 13.663036 12.894818 0.119884 0.938710 0.67264535E+01 0.64382082E+02 1.685294 1.592982 -1.255291 2.286769 0.994040 3.756208 11.011855 0.452335 1.414708 -0.679046 -0.008281 0.015833 0.029569 0.034548 0.009466 -0.003226 0.006501 -0.006765 0.013531 -0.014511 0.003929 0.010581 1.743648 1.667493 -0.050290 -0.372587 1.475291 0.275207 2.088159 0.000093 31 H 15.733991 11.243347 9.700474 0.124887 1.091882 0.80583649E+01 0.77918253E+02 1.645507 1.579259 -0.926245 2.442584 0.998832 3.222191 8.468620 0.545787 1.160622 -0.738916 -0.010818 -0.026594 -0.021420 0.035820 0.006855 -0.006881 0.010442 -0.005738 0.026720 -0.017202 0.001589 0.015613 1.660962 1.753651 0.369931 0.121363 1.720064 0.251740 1.509170 -0.000087 32 H 17.557984 12.309125 8.811291 0.121967 1.084761 0.78890920E+01 0.75644683E+02 1.621587 1.549791 -0.852117 2.479620 0.999333 3.150878 8.164109 0.559505 1.141696 -0.744245 0.014645 -0.014333 -0.037259 0.042522 0.005009 -0.005059 0.012048 -0.007340 0.026680 -0.015543 -0.001579 0.017122 1.637471 1.574161 0.018270 -0.313484 1.395071 0.099543 1.943180 0.000215 33 H 11.595841 7.692816 4.942510 0.121293 1.098415 0.80007588E+01 0.76962426E+02 1.634262 1.560185 -0.880651 2.468310 0.999045 3.156006 8.182555 0.558093 1.140912 -0.744596 -0.015277 0.036473 -0.014116 0.041987 -0.005411 -0.004829 -0.012295 -0.015808 -0.002227 -0.015583 -0.001402 0.016985 1.649994 1.586515 -0.318334 -0.016536 1.954038 -0.106407 1.409428 0.000001 34 H 13.419837 6.847009 3.855359 0.126945 1.092237 0.80217324E+01 0.77464761E+02 1.646458 1.576139 -0.930656 2.443482 0.998794 3.204181 8.411998 0.546158 1.161320 -0.738910 0.010006 0.021284 -0.026318 0.035296 -0.007048 -0.007052 -0.010403 -0.015801 -0.006155 -0.017387 0.001877 0.015511 1.664639 1.735871 0.127539 -0.372355 1.522552 -0.266762 1.735495 0.000001 35 H 13.339811 3.624887 6.241052 0.120680 0.942408 0.67522572E+01 0.64772396E+02 1.696447 1.600870 -1.295246 2.266929 0.993757 3.800385 11.199647 0.448612 1.423294 -0.677167 0.008834 -0.028601 0.015571 0.033742 -0.002922 -0.009054 -0.006700 -0.008173 0.002104 -0.013692 0.003401 0.010292 1.756123 1.694422 -0.392703 0.050872 2.083627 -0.276474 1.490321 -0.000006 36 H 11.547493 4.492382 7.365112 0.121228 1.111739 0.82628589E+01 0.81803432E+02 1.777380 1.685429 -1.083322 2.374891 0.996693 3.495585 9.837752 0.479892 1.289205 -0.707390 -0.012599 -0.021627 0.033999 0.042219 -0.002586 -0.005843 -0.010086 -0.004411 0.013343 -0.012361 -0.000723 0.013084 1.822125 1.757146 0.122773 -0.351467 1.768510 -0.274792 1.940720 -0.000003 37 H 11.510799 8.458070 11.972082 0.123549 1.127111 0.83814558E+01 0.83000560E+02 1.772729 1.681819 -1.073318 2.380864 0.996734 3.445235 9.593876 0.488736 1.265524 -0.713015 -0.012926 -0.035217 0.020320 0.042664 0.006458 0.003203 -0.010984 -0.010441 -0.001125 -0.013823 -0.000617 0.014440 1.812958 1.752115 0.344320 -0.126753 1.935363 -0.262832 1.751397 0.000027 38 H 13.294774 9.573420 12.894818 0.120750 0.934939 0.66934271E+01 0.63985665E+02 1.680825 1.589147 -1.255045 2.287770 0.994021 3.747054 10.977280 0.452857 1.414851 -0.679045 0.008249 -0.015888 0.029776 0.034743 0.009443 0.003201 -0.006546 -0.006544 0.012853 -0.014397 0.003839 0.010558 1.738801 1.663285 -0.049957 0.370871 1.471716 -0.273742 2.081401 0.000002 39 H 13.443161 11.993110 9.700474 0.125420 1.088247 0.80251814E+01 0.77521364E+02 1.642329 1.576414 -0.925991 2.443698 0.998879 3.216684 8.451420 0.546037 1.161227 -0.738782 0.010724 0.026815 -0.021126 0.035782 0.006719 0.006767 -0.010494 -0.005743 0.026742 -0.017053 0.001399 0.015654 1.657702 1.750182 0.368713 -0.120858 1.716565 -0.250824 1.506358 0.000001 40 H 11.619171 10.927331 8.811291 0.122944 1.082389 0.78704864E+01 0.75448213E+02 1.622264 1.550453 -0.867128 2.474918 0.999250 3.145299 8.158021 0.557843 1.145373 -0.743386 -0.014434 0.014480 -0.036908 0.042193 0.004996 0.005043 -0.012087 -0.007740 0.027218 -0.015611 -0.001703 0.017314 1.638183 1.574999 0.018471 0.313563 1.395770 -0.099426 1.943781 0.000001 41 H 30.085838 15.438301 13.331021 0.120786 1.099615 0.80111332E+01 0.77088141E+02 1.635705 1.561396 -0.879441 2.469078 0.999117 3.157207 8.187375 0.557762 1.141204 -0.744539 0.015086 0.036648 -0.014187 0.042095 0.005482 0.004818 -0.012278 -0.015716 -0.002647 -0.015602 -0.001352 0.016954 1.651510 1.587869 0.318965 0.016514 1.956187 -0.106635 1.410474 0.000002 42 H 28.261848 14.592494 12.243870 0.127231 1.089763 0.79981377E+01 0.77164886E+02 1.642256 1.572456 -0.922773 2.446427 0.998829 3.201456 8.395533 0.547616 1.159309 -0.739375 -0.009898 0.021112 -0.025917 0.034862 0.006897 0.007027 -0.010575 -0.015734 -0.005868 -0.017354 0.001773 0.015582 1.660255 1.731256 -0.126862 0.370548 1.518855 -0.265486 1.730655 0.000000 43 H 28.341880 11.370373 14.629562 0.120165 0.943518 0.67605541E+01 0.64860058E+02 1.696431 1.600793 -1.293291 2.267557 0.993809 3.800928 11.195267 0.449151 1.421409 -0.677515 -0.008906 -0.028989 0.015860 0.034223 0.002848 0.009041 -0.006606 -0.008027 0.001762 -0.013583 0.003402 0.010181 1.756121 1.694333 0.392820 -0.050953 2.083815 -0.276578 1.490215 -0.000006 44 H 30.134192 12.237867 15.753623 0.121727 1.110122 0.82471297E+01 0.81595930E+02 1.774383 1.682818 -1.081137 2.375942 0.996747 3.491884 9.819149 0.480770 1.287664 -0.707714 0.012662 -0.021307 0.033908 0.042001 0.002566 0.005798 -0.009966 -0.004709 0.013001 -0.012241 -0.000718 0.012959 1.818953 1.754254 -0.122413 0.350393 1.765493 -0.273914 1.937112 -0.000004 45 H 13.498211 0.712585 3.583572 0.123793 1.127027 0.83813238E+01 0.83000296E+02 1.772702 1.681856 -1.070578 2.382058 0.996777 3.445301 9.594637 0.488700 1.265599 -0.712993 0.012466 -0.035200 0.020478 0.042588 -0.006668 -0.003093 -0.011065 -0.009868 -0.002064 -0.013922 -0.000510 0.014431 1.812912 1.752078 -0.344207 0.126651 1.935261 -0.262728 1.751396 0.000027 46 H 11.714229 1.827935 4.506308 0.120005 0.936437 0.67059686E+01 0.64138196E+02 1.682938 1.590865 -1.254782 2.287474 0.994025 3.750731 10.992323 0.452496 1.415260 -0.678968 -0.008160 -0.015846 0.029767 0.034696 -0.009292 -0.003417 -0.006572 -0.006734 0.012926 -0.014411 0.003933 0.010478 1.741110 1.665214 0.050227 -0.371923 1.473248 -0.274530 2.084869 0.000003 47 H 11.565842 4.247624 1.311963 0.125959 1.088785 0.80317301E+01 0.77616253E+02 1.644554 1.578409 -0.935005 2.440360 0.998817 3.216379 8.457967 0.544880 1.163219 -0.738315 -0.010547 0.026326 -0.021247 0.035436 -0.006883 -0.006675 -0.010544 -0.005877 0.026372 -0.017137 0.001538 0.015599 1.660004 1.752691 -0.369627 0.121165 1.719041 -0.251418 1.508280 0.000001 48 H 13.389839 3.181845 0.422781 0.123120 1.083191 0.78775959E+01 0.75530630E+02 1.622623 1.550786 -0.866602 2.474697 0.999259 3.146820 8.161754 0.558001 1.144831 -0.743502 0.014561 0.014198 -0.037135 0.042339 -0.004835 -0.004945 -0.012065 -0.007862 0.026358 -0.015357 -0.001801 0.017157 1.638558 1.575402 -0.018509 -0.313683 1.396062 -0.099421 1.944209 0.000002 49 H 15.764004 7.798155 13.331021 0.121294 1.093717 0.79571818E+01 0.76429304E+02 1.628684 1.555198 -0.871841 2.472516 0.999156 3.150294 8.158352 0.559451 1.139839 -0.744863 -0.015212 -0.036154 -0.013926 0.041623 0.005504 -0.004930 0.012271 -0.015708 -0.002520 -0.015697 -0.001239 0.016936 1.644281 1.581168 0.316458 -0.016414 1.946575 0.105772 1.405099 0.000269 50 H 17.587997 8.643962 12.243870 0.126547 1.092150 0.80201034E+01 0.77436965E+02 1.645474 1.575262 -0.924914 2.445399 0.998804 3.204909 8.410368 0.546740 1.160264 -0.739155 0.010054 -0.021160 -0.026335 0.035247 0.007027 -0.007181 0.010450 -0.015670 -0.006235 -0.017487 0.002002 0.015484 1.663610 1.734742 -0.127406 -0.371834 1.521776 0.266497 1.734313 -0.000088 51 H 17.507958 11.866084 14.629562 0.120037 0.947079 0.67916063E+01 0.65235350E+02 1.700638 1.604341 -1.298905 2.264440 0.993707 3.809752 11.229430 0.448687 1.421189 -0.677513 0.008852 0.028773 0.015549 0.033882 0.002932 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0.79538012E+01 0.76399408E+02 1.629318 1.555829 -0.876389 2.471033 0.999122 3.148722 8.158147 0.558741 1.141248 -0.744529 -0.015016 0.036127 0.014135 0.041598 -0.005546 0.004837 0.012108 -0.015592 -0.002836 -0.015551 -0.001215 0.016766 1.644904 1.581806 -0.316589 0.016462 1.947285 0.105776 1.405621 -0.000267 58 H 25.924334 14.592495 12.921662 0.126642 1.095124 0.80475711E+01 0.77775221E+02 1.649073 1.578435 -0.932857 2.441859 0.998755 3.208551 8.426218 0.545896 1.160967 -0.738981 0.009897 0.021413 0.025930 0.035054 -0.007034 0.007188 0.010648 -0.015589 -0.005698 -0.017579 0.001988 0.015590 1.667331 1.738622 0.127994 0.373366 1.524929 0.267604 1.738441 0.000090 59 H 25.844315 11.370373 10.535969 0.119963 0.945371 0.67773893E+01 0.65067512E+02 1.699104 1.603102 -1.296071 2.265936 0.993730 3.806590 11.219000 0.448656 1.421972 -0.677391 0.008960 -0.028849 -0.015838 0.034108 -0.002930 0.009101 0.006546 -0.007866 0.001346 -0.013629 0.003564 0.010065 1.759016 1.696795 -0.393654 -0.051104 2.087719 0.277507 1.492533 -0.000092 60 H 24.052000 12.237867 9.411909 0.121536 1.105907 0.82067045E+01 0.81080892E+02 1.768395 1.677519 -1.067817 2.381480 0.996845 3.486129 9.789944 0.482124 1.285871 -0.708095 -0.012550 -0.021363 -0.034022 0.042088 -0.002715 0.005957 0.010031 -0.004251 0.012867 -0.012482 -0.000462 0.012944 1.812666 1.748227 0.121818 0.348359 1.759505 0.272461 1.930266 0.000220 61 H 15.678999 0.712585 4.804939 0.122937 1.126973 0.83804435E+01 0.82987652E+02 1.772562 1.681711 -1.068395 2.383041 0.996762 3.446171 9.596173 0.488756 1.265515 -0.713020 -0.012746 -0.035679 -0.020505 0.043081 0.006738 -0.003410 0.010826 -0.009479 -0.001607 -0.014020 -0.000024 0.014044 1.812762 1.751786 0.344200 0.126751 1.935235 0.262905 1.751265 0.000270 62 H 17.462977 1.827935 3.882203 0.119884 0.938710 0.67264544E+01 0.64382090E+02 1.685293 1.592982 -1.255291 2.286769 0.994040 3.756208 11.011854 0.452335 1.414708 -0.679046 0.008281 -0.015833 -0.029569 0.034548 0.009466 -0.003226 0.006501 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0.82628582E+01 0.81803442E+02 1.777381 1.685430 -1.083321 2.374891 0.996693 3.495586 9.837763 0.479891 1.289207 -0.707390 0.012599 0.021627 -0.033999 0.042219 -0.002586 -0.005843 -0.010086 -0.004411 0.013343 -0.012361 -0.000723 0.013084 1.822127 1.757147 0.122773 -0.351468 1.768511 -0.274792 1.940721 0.000004 69 H 21.834547 7.032901 4.804939 0.123548 1.127114 0.83814874E+01 0.83001012E+02 1.772738 1.681827 -1.073319 2.380864 0.996734 3.445244 9.593932 0.488732 1.265531 -0.713014 0.012926 0.035217 -0.020320 0.042664 0.006458 0.003203 -0.010984 -0.010441 -0.001124 -0.013823 -0.000617 0.014440 1.812968 1.752124 0.344322 -0.126754 1.935373 -0.262834 1.751406 -0.000027 70 H 20.050572 5.917551 3.882203 0.120750 0.934939 0.66934261E+01 0.63985653E+02 1.680825 1.589147 -1.255044 2.287770 0.994021 3.747054 10.977280 0.452857 1.414851 -0.679045 -0.008249 0.015888 -0.029776 0.034743 0.009443 0.003201 -0.006546 -0.006544 0.012853 -0.014397 0.003839 0.010558 1.738801 1.663285 -0.049957 0.370871 1.471716 -0.273742 2.081401 -0.000002 71 H 19.902185 3.497861 7.076547 0.125420 1.088248 0.80251884E+01 0.77521443E+02 1.642329 1.576415 -0.925992 2.443697 0.998879 3.216685 8.451422 0.546037 1.161227 -0.738782 -0.010724 -0.026815 0.021126 0.035782 0.006719 0.006767 -0.010494 -0.005743 0.026742 -0.017053 0.001399 0.015654 1.657702 1.750182 0.368713 -0.120858 1.716566 -0.250824 1.506358 0.000000 72 H 21.726175 4.563640 7.965730 0.122943 1.082391 0.78705067E+01 0.75448472E+02 1.622268 1.550457 -0.867129 2.474918 0.999250 3.145301 8.158035 0.557841 1.145375 -0.743386 0.014434 -0.014480 0.036908 0.042193 0.004996 0.005043 -0.012086 -0.007740 0.027218 -0.015611 -0.001703 0.017314 1.638188 1.575003 0.018471 0.313565 1.395773 -0.099426 1.943787 0.000001 73 H 6.252249 4.086518 4.194255 0.284146 0.546384 0.36567071E+01 0.30675597E+02 1.277569 1.257762 -1.412758 2.295395 0.996980 3.078666 9.034422 0.450055 1.622324 -0.642885 0.000098 0.028876 0.000037 0.028876 -0.000050 0.017437 0.000049 -0.011447 -0.014385 -0.021513 0.008121 0.013392 1.299356 1.259633 0.000054 0.072121 1.500178 0.000021 1.138256 0.000012 74 H 14.588599 3.658967 4.194255 0.284014 0.546814 0.36595444E+01 0.30699514E+02 1.277203 1.257399 -1.410880 2.295987 0.997022 3.077757 9.026163 0.450662 1.620134 -0.643225 -0.000082 -0.028950 -0.000033 0.028950 -0.000013 -0.017277 0.000039 -0.011477 -0.014392 -0.021361 0.008137 0.013224 1.298969 1.259211 -0.000063 -0.072067 1.499783 0.000020 1.137913 -0.000012 75 H 27.093097 11.404453 12.582766 0.284146 0.546384 0.36567071E+01 0.30675597E+02 1.277569 1.257762 -1.412758 2.295395 0.996980 3.078666 9.034422 0.450055 1.622324 -0.642885 -0.000098 -0.028876 -0.000037 0.028876 -0.000050 0.017437 0.000049 -0.011447 -0.014385 -0.021513 0.008121 0.013392 1.299356 1.259633 0.000054 0.072121 1.500178 0.000021 1.138256 -0.000012 76 H 18.756747 11.832004 12.582766 0.284014 0.546814 0.36595443E+01 0.30699512E+02 1.277203 1.257399 -1.410880 2.295987 0.997022 3.077757 9.026162 0.450662 1.620133 -0.643225 0.000082 0.028950 0.000033 0.028950 -0.000013 -0.017277 0.000039 -0.011477 -0.014392 -0.021361 0.008137 0.013224 1.298969 1.259211 -0.000063 -0.072067 1.499783 0.000020 1.137913 0.000012 77 H 22.924922 11.618228 12.270713 0.284468 0.545510 0.36339259E+01 0.30416199E+02 1.273421 1.251868 -1.393049 2.305222 0.997151 3.054879 8.934695 0.452486 1.617231 -0.643829 -0.000019 -0.000084 -0.029048 0.029049 -0.018070 0.000077 0.000023 0.002697 0.026641 -0.022561 0.008880 0.013681 1.295783 1.250546 -0.062595 -0.000023 1.123065 0.000025 1.513739 -0.000011 78 H 14.588572 11.618228 12.894818 0.284522 0.545589 0.36345797E+01 0.30423107E+02 1.273530 1.251961 -1.394636 2.304596 0.997179 3.055171 8.935825 0.452479 1.617181 -0.643832 0.000066 0.000047 0.029020 0.029020 0.017935 0.000028 0.000029 0.002696 0.026593 -0.022418 0.008864 0.013554 1.295900 1.250624 0.062603 0.000063 1.123122 0.000029 1.513953 0.000011 79 H 10.420424 3.872743 4.506308 0.284468 0.545510 0.36339266E+01 0.30416205E+02 1.273421 1.251867 -1.393049 2.305222 0.997151 3.054879 8.934694 0.452486 1.617230 -0.643829 0.000019 0.000084 0.029048 0.029049 -0.018070 0.000077 0.000023 0.002697 0.026641 -0.022561 0.008880 0.013681 1.295783 1.250546 -0.062595 -0.000023 1.123065 0.000025 1.513739 0.000011 80 H 18.756774 3.872743 3.882203 0.284522 0.545589 0.36345804E+01 0.30423114E+02 1.273530 1.251961 -1.394636 2.304596 0.997179 3.055171 8.935824 0.452479 1.617180 -0.643832 -0.000066 -0.000047 -0.029020 0.029020 0.017935 0.000028 0.000029 0.002696 0.026593 -0.022418 0.008864 0.013554 1.295900 1.250624 0.062603 0.000063 1.123122 0.000029 1.513953 -0.000011 81 C 3.041094 1.546619 2.097799 -0.059686 39.238574 0.45659714E+03 0.10787680E+05 10.032435 7.076830 0.050105 2.015423 0.999433 27.753194 78.092664 0.630283 0.411316 -1.075333 0.039358 0.010360 0.014047 0.043054 0.013201 0.009646 -0.015522 -0.006638 0.019233 -0.026161 0.007015 0.019146 13.308481 16.643286 5.908546 7.439163 11.489544 2.395795 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0.047074 0.067394 14.795050 24.375779 9.507720 0.003865 10.919407 0.002027 9.089965 -0.000179 201 O 18.008133 13.790992 16.493825 -0.544055 34.159473 0.53165564E+03 0.12769870E+05 8.466388 7.162137 0.315873 2.140910 0.998489 27.871377 73.697345 0.704797 0.361815 -1.134562 0.012185 0.007550 -0.015903 0.021410 0.054624 -0.005910 0.010151 0.049210 0.087801 -0.075853 0.030557 0.045296 9.964761 10.490792 -1.734601 -4.689279 7.880829 2.603726 11.522661 -0.000045 202 O 9.671801 15.435822 1.857552 -0.530599 32.045178 0.49496532E+03 0.11676805E+05 8.079352 6.883795 0.398326 2.171758 0.998994 27.463876 71.946870 0.723177 0.359015 -1.136880 0.007792 0.018134 -0.009298 0.021818 0.017528 -0.045563 0.017915 -0.011509 -0.098738 -0.068272 0.026791 0.041481 9.408298 10.016842 4.157113 1.977435 10.293898 2.382399 7.914154 -0.000042 203 O 1.475530 1.592782 0.351982 -0.538763 33.705188 0.52497525E+03 0.12563980E+05 8.381019 7.110746 0.359084 2.158835 0.998378 27.650061 72.873489 0.708590 0.361179 -1.135570 0.009319 -0.008113 0.018599 0.022329 -0.054785 0.004174 0.007258 0.024699 0.099663 -0.073413 0.033593 0.039820 9.839899 9.785635 1.406742 4.722639 7.686989 2.141866 12.047072 0.000044 204 O 18.123174 15.422501 14.959399 -0.520102 31.034891 0.48409429E+03 0.11351118E+05 7.889819 6.801412 0.457182 2.196622 0.998874 27.189718 70.890030 0.728950 0.358343 -1.138013 0.003885 -0.017900 0.006849 0.019556 -0.014053 0.046154 0.011953 -0.029007 -0.074923 -0.064626 0.028272 0.036354 9.086950 8.891914 -3.920006 -1.545857 10.698679 2.050270 7.670257 0.000046 205 O 27.841700 9.445465 16.493825 -0.549818 34.324946 0.53516362E+03 0.12876561E+05 8.497313 7.189367 0.314571 2.138753 0.998469 27.964691 74.032649 0.702857 0.362181 -1.134162 -0.014915 -0.006222 -0.017473 0.023801 0.054979 0.004608 -0.010401 0.044540 0.087755 -0.075146 0.030183 0.044963 10.000955 10.528712 -1.733495 4.701613 7.907868 -2.614018 11.566284 -0.053703 206 O 19.505374 7.800633 1.857552 -0.537105 32.243802 0.49904136E+03 0.11798623E+05 8.117171 6.916385 0.390271 2.167304 0.998954 27.570818 72.335656 0.720706 0.359462 -1.136382 -0.010476 -0.018682 -0.007062 0.022553 0.016140 0.045808 -0.017969 -0.011905 -0.092398 -0.067156 0.026781 0.040374 9.452693 10.064183 4.173885 -1.980572 10.343504 -2.395161 7.950393 -0.058244 207 O 19.365329 6.152703 0.351982 -0.544974 33.863795 0.52842186E+03 0.12667831E+05 8.409157 7.136578 0.361584 2.157742 0.998431 27.741206 73.187870 0.706894 0.361435 -1.135310 -0.012271 0.005849 0.019627 0.023875 -0.054563 -0.003288 -0.007883 0.022563 0.098960 -0.072844 0.032719 0.040125 9.871094 9.815068 1.404924 -4.729947 7.713554 -2.148524 12.084659 0.052188 208 O 27.726664 7.813956 14.959399 -0.525989 31.148975 0.48658069E+03 0.11424763E+05 7.911519 6.821512 0.456456 2.194990 0.998885 27.262772 71.142946 0.727405 0.358623 -1.137720 -0.007241 0.019475 0.005089 0.021391 -0.012759 -0.046743 -0.011961 -0.030098 -0.068306 -0.064241 0.028830 0.035411 9.110502 8.914912 -3.925904 1.542986 10.727548 -2.054179 7.689047 0.058421 209 O 19.505353 13.790991 8.671707 -0.549835 34.321215 0.53510513E+03 0.12874834E+05 8.496834 7.188994 0.312751 2.138217 0.998473 27.964934 74.032977 0.702870 0.362183 -1.134158 -0.015344 0.005940 0.018145 0.024494 -0.055034 -0.004511 -0.010312 0.045099 0.088019 -0.075317 0.030240 0.045077 10.000189 10.527764 1.732455 -4.701012 7.907220 -2.613048 11.565584 0.053734 210 O 19.505352 15.435823 6.530959 -0.537637 32.244246 0.49904707E+03 0.11798690E+05 8.117122 6.916256 0.391214 2.167671 0.998999 27.570576 72.332755 0.720746 0.359445 -1.136406 -0.009969 0.018084 0.007420 0.021942 -0.016090 -0.045912 -0.017665 -0.011859 -0.091878 -0.067019 0.026521 0.040498 9.452873 10.064974 -4.174138 1.980998 10.343087 -2.394984 7.950557 0.058146 211 O 11.028976 1.592782 8.036529 -0.546345 33.914205 0.52936319E+03 0.12696280E+05 8.418034 7.143221 0.354284 2.155447 0.998461 27.762077 73.264337 0.706509 0.361465 -1.135266 -0.012484 -0.005707 -0.019325 0.023704 0.054786 0.002587 -0.007567 0.021535 0.096388 -0.072436 0.031693 0.040743 9.882967 9.826459 -1.407558 4.736847 7.722563 -2.152931 12.099878 -0.052070 212 O 19.390306 15.422501 10.206133 -0.526097 31.188019 0.48732199E+03 0.11447095E+05 7.920149 6.828263 0.457882 2.195272 0.998878 27.275135 71.202126 0.726760 0.358786 -1.137533 -0.007277 -0.019266 -0.005271 0.021258 0.012718 0.046743 -0.011947 -0.030245 -0.067459 -0.064152 0.028809 0.035343 9.121628 8.925784 3.931582 -1.546261 10.740373 -2.058462 7.698727 -0.058361 213 O 9.671803 9.445465 8.671707 -0.543218 34.126143 0.53101801E+03 0.12750542E+05 8.460482 7.157428 0.319816 2.142325 0.998503 27.858382 73.647881 0.705100 0.361773 -1.134612 0.012743 -0.007573 0.016603 0.022258 -0.054774 0.006195 0.010216 0.049226 0.088833 -0.076203 0.030950 0.045253 9.957420 10.483176 1.732332 4.685684 7.874256 2.600680 11.514829 -0.000069 214 O 9.671809 7.800633 6.530959 -0.530701 32.042414 0.49489623E+03 0.11674742E+05 8.078982 6.883347 0.395493 2.170914 0.998960 27.462991 71.942685 0.723197 0.359018 -1.136880 0.007544 -0.017618 0.009861 0.021553 -0.017110 0.045810 0.017922 -0.010865 -0.096023 -0.067868 0.026460 0.041408 9.408064 10.017400 -4.157192 -1.977264 10.293115 2.382215 7.913677 -0.000079 215 O 9.811861 6.152704 8.036529 -0.538560 33.720103 0.52523837E+03 0.12571902E+05 8.383597 7.112566 0.411414 2.175524 0.998612 27.656654 72.896522 0.708491 0.361183 -1.135562 0.009565 0.008046 -0.019006 0.022747 0.054808 -0.004143 0.007526 0.024562 0.098522 -0.073263 0.033188 0.040074 9.843646 9.789442 -1.407811 -4.725052 7.689107 2.143588 12.052388 0.000068 216 O 9.786845 7.813956 10.206133 -0.519771 31.044856 0.48426962E+03 0.11356645E+05 7.892936 6.803754 0.459971 2.197452 0.998843 27.189968 70.903004 0.728622 0.358460 -1.137881 0.004586 0.018368 -0.006744 0.020098 0.014565 -0.046270 0.012074 -0.029516 -0.076028 -0.065119 0.028324 0.036795 9.091203 8.896328 3.922521 1.547009 10.703516 2.052327 7.673765 0.000080 217 O 15.337213 1.699979 0.283196 -0.544055 34.159511 0.53165648E+03 0.12769895E+05 8.466395 7.162144 0.315873 2.140910 0.998489 27.871393 73.697410 0.704796 0.361815 -1.134562 -0.012186 -0.007549 0.015904 0.021411 0.054624 -0.005910 0.010151 0.049210 0.087801 -0.075853 0.030556 0.045297 9.964769 10.490799 -1.734602 -4.689280 7.880838 2.603729 11.522669 0.000048 218 O 23.673545 0.055149 14.919469 -0.530599 32.045239 0.49496656E+03 0.11676843E+05 8.079364 6.883806 0.398326 2.171758 0.998994 27.463898 71.946965 0.723176 0.359015 -1.136880 -0.007793 -0.018134 0.009297 0.021818 0.017528 -0.045563 0.017915 -0.011509 -0.098738 -0.068272 0.026791 0.041481 9.408312 10.016857 4.157119 1.977438 10.293912 2.382404 7.914168 0.000046 219 O 31.869816 13.898189 16.425039 -0.538763 33.705208 0.52497551E+03 0.12563988E+05 8.381027 7.110751 0.359085 2.158836 0.998378 27.650047 72.873479 0.708589 0.361180 -1.135570 -0.009318 0.008113 -0.018599 0.022328 -0.054785 0.004174 0.007258 0.024700 0.099663 -0.073412 0.033593 0.039820 9.839910 9.785646 1.406746 4.722647 7.686996 2.141870 12.047088 -0.000042 220 O 15.222172 0.068470 1.817622 -0.520102 31.034914 0.48409463E+03 0.11351129E+05 7.889828 6.801417 0.457182 2.196622 0.998874 27.189705 70.890023 0.728949 0.358344 -1.138013 -0.003885 0.017900 -0.006850 0.019555 -0.014053 0.046154 0.011953 -0.029007 -0.074923 -0.064626 0.028271 0.036354 9.086961 8.891924 -3.920013 -1.545862 10.698694 2.050275 7.670266 -0.000042 221 O 5.503646 6.045506 0.283196 -0.549819 34.324833 0.53516166E+03 0.12876500E+05 8.497285 7.189347 0.314569 2.138752 0.998469 27.964684 74.032551 0.702859 0.362181 -1.134163 0.014914 0.006222 0.017473 0.023800 0.054979 0.004608 -0.010402 0.044541 0.087755 -0.075146 0.030183 0.044963 10.000917 10.528673 -1.733481 4.701592 7.907837 -2.613998 11.566241 0.053707 222 O 13.839972 7.690338 14.919469 -0.537107 32.243593 0.49903761E+03 0.11798509E+05 8.117120 6.916346 0.390268 2.167303 0.998954 27.570801 72.335456 0.720711 0.359461 -1.136383 0.010475 0.018682 0.007063 0.022553 0.016140 0.045808 -0.017969 -0.011905 -0.092399 -0.067156 0.026782 0.040374 9.452626 10.064107 4.173850 -1.980545 10.343437 -2.395131 7.950333 0.058249 223 O 13.980017 9.338268 16.425039 -0.544973 33.863827 0.52842230E+03 0.12667844E+05 8.409165 7.136583 0.361586 2.157743 0.998431 27.741206 73.187887 0.706893 0.361435 -1.135310 0.012272 -0.005849 -0.019627 0.023875 -0.054563 -0.003288 -0.007882 0.022563 0.098959 -0.072844 0.032719 0.040125 9.871107 9.815084 1.404930 -4.729957 7.713563 -2.148533 12.084674 -0.052184 224 O 5.618682 7.677015 1.817622 -0.525987 31.149048 0.48658197E+03 0.11424802E+05 7.911537 6.821525 0.456457 2.194991 0.998885 27.262777 71.143010 0.727403 0.358623 -1.137719 0.007242 -0.019475 -0.005088 0.021392 -0.012759 -0.046742 -0.011960 -0.030098 -0.068305 -0.064241 0.028830 0.035411 9.110527 8.914940 -3.925919 1.542995 10.727574 -2.054190 7.689067 -0.058416 225 O 13.839993 1.699980 8.105314 -0.549835 34.321164 0.53510427E+03 0.12874807E+05 8.496821 7.188985 0.312749 2.138216 0.998473 27.964934 74.032942 0.702871 0.362183 -1.134158 0.015344 -0.005940 -0.018146 0.024494 -0.055034 -0.004511 -0.010312 0.045099 0.088019 -0.075317 0.030240 0.045077 10.000172 10.527746 1.732448 -4.701001 7.907206 -2.613039 11.565563 -0.053728 226 O 13.839994 0.055148 10.246062 -0.537637 32.244156 0.49904549E+03 0.11798641E+05 8.117100 6.916239 0.391211 2.167670 0.998999 27.570572 72.332678 0.720747 0.359444 -1.136406 0.009969 -0.018084 -0.007420 0.021942 -0.016090 -0.045912 -0.017665 -0.011859 -0.091878 -0.067019 0.026521 0.040498 9.452843 10.064942 -4.174122 1.980987 10.343056 -2.394971 7.950531 -0.058140 227 O 22.316370 13.898189 8.740492 -0.546345 33.914203 0.52936304E+03 0.12696275E+05 8.418034 7.143219 0.354286 2.155448 0.998461 27.762074 73.264323 0.706509 0.361464 -1.135266 0.012484 0.005707 0.019325 0.023704 0.054786 0.002587 -0.007567 0.021535 0.096389 -0.072436 0.031693 0.040743 9.882968 9.826462 -1.407559 4.736850 7.722562 -2.152933 12.099879 0.052075 228 O 13.955040 0.068470 6.570888 -0.526097 31.188020 0.48732194E+03 0.11447093E+05 7.920149 6.828262 0.457883 2.195272 0.998878 27.275130 71.202112 0.726760 0.358786 -1.137533 0.007277 0.019266 0.005271 0.021258 0.012718 0.046743 -0.011947 -0.030245 -0.067459 -0.064152 0.028809 0.035342 9.121630 8.925787 3.931584 -1.546263 10.740375 -2.058463 7.698728 0.058367 229 O 23.673543 6.045506 8.105314 -0.543217 34.126143 0.53101798E+03 0.12750542E+05 8.460486 7.157431 0.319816 2.142325 0.998503 27.858366 73.647858 0.705099 0.361773 -1.134611 -0.012743 0.007574 -0.016603 0.022257 -0.054773 0.006195 0.010217 0.049226 0.088831 -0.076202 0.030950 0.045252 9.957425 10.483181 1.732333 4.685688 7.874260 2.600681 11.514835 0.000069 230 O 23.673537 7.690338 10.246062 -0.530700 32.042417 0.49489624E+03 0.11674743E+05 8.078986 6.883350 0.395494 2.170914 0.998960 27.462975 71.942662 0.723196 0.359018 -1.136880 -0.007544 0.017618 -0.009861 0.021553 -0.017110 0.045809 0.017923 -0.010864 -0.096022 -0.067867 0.026459 0.041408 9.408070 10.017404 -4.157195 -1.977267 10.293121 2.382219 7.913683 0.000080 231 O 23.533485 9.338267 8.740492 -0.538560 33.720143 0.52523917E+03 0.12571925E+05 8.383603 7.112571 0.411414 2.175524 0.998612 27.656673 72.896584 0.708491 0.361183 -1.135562 -0.009565 -0.008046 0.019006 0.022747 0.054809 -0.004142 0.007526 0.024561 0.098523 -0.073264 0.033188 0.040075 9.843652 9.789447 -1.407813 -4.725055 7.689113 2.143591 12.052397 -0.000067 232 O 23.558501 7.677015 6.570888 -0.519771 31.044948 0.48427140E+03 0.11356698E+05 7.892955 6.803769 0.459971 2.197452 0.998843 27.189995 70.903128 0.728620 0.358461 -1.137881 -0.004587 -0.018368 0.006744 0.020098 0.014564 -0.046271 0.012073 -0.029516 -0.076028 -0.065120 0.028325 0.036795 9.091227 8.896352 3.922533 1.547017 10.703542 2.052336 7.673785 -0.000079 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000268 The total net atomic charge of the unit cell is 0.000004 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= 415498 The rms potential error without charges in kcal/mol is= 3.42901 The rms potential error with partial charges in kcal/mol is= 0.79700 The RRMSE value at monopole order= 0.23243 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80933 The RRMSE value at monopole order with cloud penetration is= 0.23603 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24128 The RRMSE value at dipole order= 0.07037 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23113 The RRMSE value at dipole order with cloud penetration= 0.06740 ****************************************************** 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.