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C 11.198355 9.827028 16.570714 0.075755 C 7.383176 10.647999 10.597660 -0.073142 C 7.795653 9.777949 11.606631 -0.079432 C 6.972777 8.699372 11.929493 0.049849 C 9.115045 10.007395 12.260201 0.501469 C 6.079801 10.424017 10.010324 -0.183370 C 12.604033 10.142125 14.839170 0.073576 C -11.414910 11.139349 20.439284 -0.246933 C -10.557191 9.211751 19.393618 -0.233021 C 4.148574 23.931435 1.000894 0.135192 C -10.402479 10.199204 20.364511 0.326628 C -12.473327 11.061129 19.608244 0.075706 C 2.709710 22.187577 0.119313 -0.073158 C -7.262847 9.831879 22.358221 -0.079434 C -6.743717 11.125244 22.407378 0.049821 C -8.344443 9.434281 21.413407 0.501507 C 3.729313 22.612223 1.054204 -0.183398 C -11.676658 9.188694 18.642429 0.073574 C -3.600473 -0.521434 7.326350 -0.246910 C -3.831471 0.963014 9.139590 -0.232973 C -2.425406 -5.163609 12.648373 0.135161 C -3.555806 -0.328755 8.695800 0.326576 C -3.889338 0.509439 6.507311 0.075726 C -1.843526 -2.813785 12.480365 -0.073134 C -2.801323 -2.714930 11.471394 -0.079450 C -3.543932 -3.850274 11.148532 0.049846 C -3.024800 -1.394525 10.817824 0.501469 C -1.620238 -4.117269 13.067701 -0.183388 C -4.060792 1.939790 8.238855 0.073618 C 0.708532 8.128997 0.572797 -0.246859 C 2.185083 9.560808 1.719313 -0.232931 C -4.059844 12.957780 2.853136 0.135159 C 0.875302 9.261813 1.349603 0.326580 C 1.776737 7.384047 0.225011 0.075723 C -2.038363 12.146357 3.922572 -0.073159 C -1.625899 11.707585 2.664589 -0.079472 C -2.448780 11.967260 1.569075 0.049853 C -0.306516 11.026859 2.536506 0.501480 C -3.341730 12.766991 4.022269 -0.183398 C 3.182437 8.726054 1.363680 0.073619 C 14.307223 21.225487 4.114812 -0.246890 C 12.203961 20.236840 3.735871 -0.232979 C 21.179962 -5.077287 10.796131 0.135195 C 13.083372 20.840160 4.632683 0.326628 C 14.586278 21.017753 2.812519 0.075721 C 20.015451 -4.871850 8.677107 -0.073150 C 11.690522 21.147978 8.087002 -0.079435 C 12.736877 20.730277 8.908810 0.049833 C 11.676190 20.905867 6.616701 0.501497 C 20.075947 -4.613617 10.099636 -0.183398 C 12.555373 20.117844 2.439578 0.073586 C 5.821134 7.240190 18.963213 -0.246800 C 5.590113 4.927675 19.342154 -0.232934 C 6.996130 4.952258 12.281894 0.135187 C 5.865784 5.957881 18.445342 0.326562 C 5.532281 7.434067 20.265506 0.075773 C 7.578012 3.922863 14.400918 -0.073134 C 6.620230 4.747227 14.991023 -0.079415 C 5.877625 5.594494 14.169215 0.049852 C 6.396761 4.653040 16.461324 0.501487 C 7.801293 4.065950 12.978389 -0.183366 C 5.360803 5.219350 20.638447 0.073594 C -1.993477 -9.946178 22.505228 -0.246856 C -1.135744 -8.076827 21.358712 -0.232955 C -5.272836 13.815745 20.224889 0.135182 C -0.981046 -9.411358 21.728422 0.326589 C -3.051883 -9.187371 22.853014 0.075721 C -6.711689 15.451126 19.155453 -0.073184 C 2.158560 -10.954293 20.413436 -0.079355 C 2.677689 -11.643535 21.508950 0.049841 C 1.076977 -9.937269 20.541519 0.501485 C -5.692099 14.429172 19.055756 -0.183359 C -2.255202 -7.414752 21.714345 0.073567 N 5.770966 25.630254 1.520150 -0.174377 N 18.751070 0.100497 3.546169 -0.404261 N 22.059353 2.198911 4.948621 -0.233994 N 12.819417 0.660408 21.557875 -0.174355 N 12.687516 4.388320 19.531856 -0.404206 N 13.563156 8.206841 18.129404 -0.234006 N -3.343067 -7.360739 12.992236 -0.174369 N -12.823629 15.694520 15.252267 -0.404197 N -13.770495 11.926364 16.741953 -0.233933 N 3.596095 7.718573 10.085789 -0.174333 N 0.228455 6.465160 7.825758 -0.404208 N -3.008603 4.316379 6.336072 -0.234053 N 15.192365 1.825393 0.121390 -0.174356 N 9.329648 -10.303007 21.217936 -0.404180 N 12.637898 -10.137680 18.699431 -0.234003 N 3.397868 5.015542 11.727329 -0.174329 N 3.265938 1.396981 9.511839 -0.404216 N 4.141543 -1.726863 6.906099 -0.233983 N -12.764465 1.608160 22.956635 -0.174370 N -3.402207 18.685639 1.860089 -0.404264 N -4.349039 21.859846 4.378594 -0.233928 N 13.017644 18.199401 11.350696 -0.174389 N 9.650033 16.868884 13.566186 -0.404192 N 6.413011 16.653192 16.171926 -0.234084 N -3.650451 12.516663 21.436485 -0.174367 N -0.091771 10.202945 21.391944 -0.404198 N 3.216493 7.939202 22.507998 -0.234056 N 22.240834 -5.675516 12.870845 -0.174370 N -6.155539 -5.784867 17.112356 -0.404269 N -5.279881 -6.479544 21.120547 -0.233929 N 6.078466 5.753013 10.207180 -0.174337 N 6.019269 5.592152 5.965669 -0.404219 N 5.072384 6.186100 1.957478 -0.233979 N -5.825437 14.054337 1.641540 -0.174359 N 19.071453 16.638266 1.686081 -0.404191 N 15.834415 19.002738 0.570027 -0.233981 N -12.819128 -0.660003 21.557875 -0.174366 N 15.577245 -4.387953 19.531856 -0.404251 N 14.701587 -8.206500 18.129404 -0.234005 N 13.072157 1.017837 1.520150 -0.174371 N 9.513477 -0.100430 3.546169 -0.404203 N 6.205213 -2.198818 4.948621 -0.234003 N 15.247143 18.929679 10.085789 -0.174368 N -9.649747 20.183049 7.825758 -0.404195 N -6.412709 22.331802 6.336072 -0.233930 N 3.343240 7.360983 12.992236 -0.174338 N 3.402437 10.953829 15.252267 -0.404205 N 4.349322 14.722013 16.741953 -0.234063 N 12.764773 -1.607728 22.956635 -0.174340 N 22.245335 7.962458 1.860089 -0.404188 N 23.192201 4.788298 4.378594 -0.233994 N 5.825611 8.448875 11.350696 -0.174347 N 9.193251 9.779433 13.566186 -0.404218 N 12.430309 9.995174 16.171926 -0.233987 N 3.650740 24.822671 0.121390 -0.174386 N -9.329364 10.303406 21.217936 -0.404271 N -12.637647 10.138031 18.699431 -0.233929 N -3.397711 -5.015321 11.727329 -0.174380 N -3.265810 -1.396802 9.511839 -0.404197 N -4.141450 1.726993 6.906099 -0.234085 N -3.595938 12.593756 1.641540 -0.174372 N -0.228327 10.009827 1.686081 -0.404204 N 3.008695 7.645334 0.570027 -0.234009 N 22.186171 -5.752821 10.207180 -0.174361 N 12.823913 21.056022 5.965669 -0.404260 N 13.770745 20.461999 1.957478 -0.233978 N 6.023838 5.675759 12.870845 -0.174334 N 6.155768 5.785189 17.112356 -0.404211 N 5.280163 6.479941 21.120547 -0.234024 N -5.770659 14.131802 21.436485 -0.174350 N 0.092058 -10.202542 21.391944 -0.404195 N -3.216192 -7.938779 22.507998 -0.233936 N 18.842812 0.000000 0.000000 0.727619 N -6.280869 17.765197 0.000000 0.727621 N -6.280869 -8.882454 15.385196 0.727619 N 3.140631 4.441505 7.692829 0.727629 N -3.140528 8.882865 0.000000 0.727621 N 9.421688 0.000000 0.000000 0.727620 N -3.140528 -4.441360 7.692829 0.727620 N 6.281075 8.882743 15.385196 0.727627 O 17.746560 -0.627777 5.414566 -0.497854 O 12.335701 3.198466 17.663459 -0.497845 O -10.619944 15.574866 14.852555 -0.497861 O -0.618905 8.502941 8.225470 -0.497828 O 8.325134 -8.320794 20.914460 -0.497890 O 2.914148 0.373847 11.476471 -0.497830 O -1.198518 18.399308 2.163565 -0.497858 O 8.802648 16.196135 11.601554 -0.497893 O -1.096307 8.949005 19.827024 -0.497836 O -6.507330 -3.571879 17.016120 -0.497854 O 8.222961 5.998136 6.061905 -0.497830 O 18.224088 15.273234 3.251001 -0.497864 O 15.929036 -3.198134 17.663459 -0.497902 O 10.518013 0.627879 5.414566 -0.497839 O -8.802382 18.145276 8.225470 -0.497852 O 1.198745 11.073475 14.852555 -0.497879 O 20.041650 8.248795 2.163565 -0.497847 O 10.040611 10.452145 11.601554 -0.497838 O -8.324854 8.321187 20.914460 -0.497857 O -2.913995 -0.373631 11.476471 -0.497835 O 0.619058 11.374889 3.251001 -0.497861 O 10.620224 20.650040 6.061905 -0.497856 O 6.507558 3.572199 17.016120 -0.497833 O 1.096572 -8.948633 19.827024 -0.497850 O 9.366017 25.618388 0.732035 -0.488377 O 18.787421 1.148803 0.525717 -0.488377 O -0.055390 13.205119 21.820273 -0.488376 O 11.609903 4.045919 22.345990 -0.488378 O -14.600706 4.772081 22.552308 -0.488359 O -6.374699 17.673273 1.257752 -0.488396 O -5.179302 -8.592518 15.934453 -0.488394 O 12.468388 16.722330 14.676701 -0.488362 O 21.031310 -8.050768 15.408736 -0.488371 O 3.046794 5.576707 7.143572 -0.488392 O 2.188309 4.005283 8.401324 -0.488374 O 4.242191 3.820871 7.669289 -0.488381 O -11.609604 -4.045499 22.345990 -0.488361 O 14.601008 -4.771656 22.552308 -0.488388 O -3.046682 8.974813 1.257752 -0.488382 O 9.477096 1.029688 0.732035 -0.488372 O 0.055689 25.499269 0.525717 -0.488370 O -9.365715 13.443353 21.820273 -0.488389 O 15.796405 21.071489 7.143572 -0.488388 O -2.188197 -4.005125 8.401324 -0.488372 O 24.022412 -3.820727 7.669289 -0.488373 O 5.179515 8.592817 15.934453 -0.488368 O 6.374912 9.926008 14.676701 -0.488386 O 7.233397 8.051057 15.408736 -0.488389 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 Fe 14.132250 0.000000 0.000000 0.216780 122.089077 0.24836379E+04 0.85545133E+05 20.622495 16.706780 0.824808 1.972259 0.995112 66.630682 194.500762 0.421959 0.421433 -1.119647 -0.000002 -0.000002 0.000005 0.000006 0.000065 0.000106 0.000198 -0.011188 0.011679 -0.007542 0.003538 0.004004 25.339685 24.823405 0.000411 0.000421 25.598098 0.000447 25.597551 0.162844 2 Fe -4.710699 13.324031 0.000000 0.216849 122.087674 0.24836030E+04 0.85543563E+05 20.622297 16.706633 0.824839 1.972274 0.995112 66.629579 194.496595 0.421963 0.421431 -1.119649 0.000010 0.000003 -0.000006 0.000012 0.003569 0.000156 0.000177 0.008617 0.011669 -0.007541 0.003531 0.004010 25.339427 25.510946 0.243389 -0.000224 24.909253 0.000409 25.598083 0.164040 3 Fe -4.710699 -6.661907 11.539013 0.216790 122.089141 0.24836353E+04 0.85545004E+05 20.622479 16.706751 0.824824 1.972264 0.995112 66.630731 194.500707 0.421961 0.421432 -1.119648 -0.000001 -0.000003 0.000000 0.000003 -0.001664 0.003158 0.004479 0.001197 -0.010709 -0.007543 0.003553 0.003990 25.339685 25.511721 -0.121520 0.211096 25.425363 0.298183 25.081972 0.162847 4 Fe 4.710853 6.662124 11.539013 0.216803 122.145458 0.24850759E+04 0.85605566E+05 20.627381 16.710701 0.824951 1.972296 0.995114 66.631083 194.503285 0.421952 0.421387 -1.119697 -0.000007 -0.000006 0.000004 0.000010 -0.001669 -0.002882 -0.004084 0.001156 -0.010627 -0.007073 0.003524 0.003549 25.345357 25.517602 -0.121710 -0.210993 25.431375 -0.298056 25.087094 0.162932 5 Cu -4.573523 3.234061 5.601498 0.321611 119.431902 0.15327868E+04 0.46426444E+05 20.871434 13.581989 0.972085 2.126081 0.994026 51.264058 136.763840 0.448070 0.451311 -1.109343 -0.004211 0.002981 0.005162 0.007298 -0.051328 -0.088899 0.063027 0.036362 0.109236 -0.072770 -0.072534 0.145304 33.652954 33.651442 8.207249 14.217059 39.457773 -10.054740 27.849646 -0.203857 6 Cu -14.269271 10.090187 17.476527 0.321447 119.447359 0.15330079E+04 0.46435091E+05 20.873659 13.583365 0.971831 2.125976 0.994028 51.265780 136.773986 0.448025 0.451338 -1.109321 0.004215 -0.002990 -0.005158 0.007302 -0.051355 -0.088928 0.063044 0.036342 0.109211 -0.072777 -0.072570 0.145347 33.656653 33.655174 8.209793 14.217768 39.463427 -10.055093 27.851357 -0.203586 7 Cu 14.269505 -10.089858 17.476527 0.324012 119.227977 0.15299046E+04 0.46315569E+05 20.847005 13.567678 0.974174 2.127050 0.994014 51.226819 136.612614 0.448400 0.451209 -1.109449 -0.004204 0.002981 -0.005166 0.007297 -0.051180 0.088771 -0.062621 0.036143 0.108892 -0.072526 -0.072322 0.144848 33.611697 33.612871 8.197654 -14.200432 39.406412 10.039625 27.815809 0.302179 8 Cu 4.573598 -3.233956 5.601498 0.325960 119.102267 0.15281598E+04 0.46248310E+05 20.831503 13.558685 0.975897 2.127753 0.994007 51.205341 136.522062 0.448623 0.451126 -1.109530 0.004232 -0.002982 0.005170 0.007316 -0.050918 0.088317 -0.062289 0.035967 0.108282 -0.072153 -0.071943 0.144096 33.585171 33.586492 8.192515 -14.187687 39.376273 10.030715 27.792747 -0.208047 9 Cu 14.269505 20.180044 0.000000 0.324703 119.198584 0.15295051E+04 0.46300043E+05 20.843053 13.565372 0.974816 2.127274 0.994013 51.222761 136.592785 0.448468 0.451174 -1.109480 -0.004221 -0.005974 -0.000003 0.007315 0.102197 0.000063 0.000085 -0.072252 -0.216315 -0.072342 -0.072105 0.144447 33.604851 33.606122 -16.393241 0.001245 22.014407 -0.000245 45.194024 -0.206885 10 Cu 4.573598 6.468018 0.000000 0.324761 119.193673 0.15294342E+04 0.46297455E+05 20.842823 13.565286 0.974741 2.127260 0.994013 51.220761 136.587705 0.448458 0.451189 -1.109469 0.004215 0.005980 0.000001 0.007316 0.102192 0.000066 0.000085 -0.072279 -0.216381 -0.072331 -0.072127 0.144457 33.604445 33.605626 -16.393087 -0.000735 22.014293 0.001160 45.193414 -0.206908 11 H 20.787617 0.993994 2.303187 0.134758 1.135511 0.81381062E+01 0.79462567E+02 1.729105 1.615377 -1.142077 2.345311 0.996898 3.366187 9.105493 0.521688 1.202418 -0.727070 0.000170 -0.004977 -0.032637 0.033015 0.011191 -0.011492 0.004417 0.009976 0.022820 -0.019919 0.003069 0.016851 1.784660 1.575593 0.170802 0.244562 1.440593 0.251659 2.337795 -0.000021 12 H 19.314119 0.928742 6.021057 0.146174 1.088914 0.79002445E+01 0.76141786E+02 1.653216 1.571466 -1.053577 2.391395 0.998599 3.186730 8.408625 0.542154 1.172198 -0.735827 -0.024622 -0.005452 0.027019 0.036959 0.000470 -0.004836 0.002788 0.017161 0.059228 -0.018694 -0.002282 0.020976 1.678741 1.940889 0.280770 -0.249450 1.415252 -0.072182 1.680083 -0.000103 13 H 18.713002 0.054654 2.688590 0.287791 0.613008 0.38660200E+01 0.32358026E+02 1.285433 1.217638 -1.509839 2.230531 0.997590 2.997355 8.333462 0.508844 1.438148 -0.673357 -0.000090 0.000211 -0.021147 0.021148 0.008547 0.000626 -0.001310 0.018531 -0.001475 -0.012534 -0.000319 0.012852 1.341964 1.296889 0.133018 0.154593 1.056488 0.078605 1.672514 0.000069 14 H 22.556984 2.129209 3.092455 0.080663 1.417467 0.10742704E+02 0.11152991E+03 1.967229 1.830105 -0.977740 2.399218 0.997817 3.504376 9.519912 0.504613 1.169148 -0.738128 0.026034 0.010777 -0.032030 0.042659 0.007642 -0.006703 0.002940 0.011890 0.047231 -0.018495 0.000493 0.018003 2.029526 2.271227 0.468400 -0.394836 1.828391 -0.223516 1.988961 -0.000081 15 H 6.990876 23.904687 4.590219 0.128401 1.204087 0.85597793E+01 0.84032570E+02 1.771150 1.639001 -0.909318 2.461104 0.998981 3.195156 8.464024 0.530144 1.176866 -0.736287 0.011698 -0.020110 0.037253 0.043921 0.005362 0.005847 -0.016496 -0.008352 0.005622 -0.018613 -0.000455 0.019068 1.856719 1.667967 -0.102343 0.408782 1.668019 -0.436761 2.234169 0.000626 16 H 16.534747 0.291815 1.968556 0.091425 1.180000 0.90093215E+01 0.92115438E+02 1.911277 1.804824 -1.324907 2.243053 0.993423 3.938402 11.661377 0.441832 1.355842 -0.691160 0.017658 0.038259 -0.014162 0.044453 0.009392 0.004213 -0.000292 -0.014812 -0.006881 -0.012355 -0.000919 0.013274 1.973222 2.050006 0.386305 0.026284 2.175586 -0.269996 1.694076 0.000059 17 H 5.328910 22.885386 3.175536 0.134952 1.067693 0.75482877E+01 0.71614463E+02 1.609022 1.519358 -0.860935 2.485578 0.999351 3.084924 7.962710 0.562925 1.146840 -0.743074 -0.012424 -0.035060 0.012062 0.039103 0.008059 0.007758 -0.010822 -0.015942 0.002250 -0.018854 0.003135 0.015719 1.638892 1.564608 0.326869 0.066435 1.912982 -0.167474 1.439087 0.000210 18 H 21.215386 1.930715 6.708782 0.088433 1.347457 0.98967136E+01 0.10060428E+03 1.896474 1.751050 -0.955472 2.415867 0.998156 3.411445 9.153324 0.518613 1.161816 -0.739710 0.000454 0.000192 0.046429 0.046432 0.008868 -0.007593 -0.000729 0.014469 0.048743 -0.019768 0.000185 0.019583 1.983773 1.764200 0.122718 0.399283 1.542642 0.165785 2.644475 -0.000011 19 H 12.851091 6.606250 20.774838 0.134757 1.135432 0.81372534E+01 0.79451423E+02 1.728961 1.615241 -1.141991 2.345342 0.996899 3.365994 9.104534 0.521740 1.202342 -0.727088 -0.004740 -0.001501 0.032635 0.033012 0.005563 -0.007988 0.009377 -0.021830 0.022825 -0.019917 0.003050 0.016866 1.784517 1.348132 0.090402 -0.155728 1.667793 -0.314413 2.337624 -0.000021 20 H 13.280681 5.195200 17.056968 0.146153 1.089504 0.79053352E+01 0.76200557E+02 1.653617 1.571826 -1.053643 2.391348 0.998598 3.186884 8.408643 0.542186 1.171979 -0.735886 0.003076 -0.025038 -0.027017 0.036963 -0.005041 -0.004238 0.003641 -0.013943 0.059203 -0.018699 -0.002274 0.020972 1.679158 1.297438 0.053218 -0.015095 2.059557 0.259346 1.680478 -0.000103 21 H 12.656996 4.337164 20.389435 0.287784 0.612978 0.38658292E+01 0.32356504E+02 1.285477 1.217676 -1.509739 2.230563 0.997592 2.997410 8.334023 0.508786 1.438308 -0.673329 0.000224 -0.000015 0.021137 0.021139 0.000828 0.001450 -0.000145 -0.025143 -0.001470 -0.012530 -0.000315 0.012845 1.342015 0.999621 0.027912 -0.022577 1.353841 -0.171965 1.672582 0.000069 22 H -14.932910 8.652814 19.985570 0.080672 1.416118 0.10730388E+02 0.11137115E+03 1.965908 1.828974 -0.977775 2.399193 0.997816 3.504051 9.518001 0.504798 1.169044 -0.738137 0.001479 0.028138 0.032028 0.042658 0.002211 -0.004996 0.005354 -0.018849 0.047250 -0.018495 0.000481 0.018014 2.028116 1.582262 0.224894 0.079034 2.514487 0.446300 1.987599 -0.000082 23 H 10.785862 1.235312 18.487806 0.128411 1.204897 0.85666542E+01 0.84114324E+02 1.771792 1.639558 -0.909424 2.461069 0.998981 3.195234 8.464087 0.530120 1.176721 -0.736333 -0.022863 0.004314 -0.037248 0.043917 0.006801 0.017521 0.000010 -0.000272 0.005603 -0.018632 -0.000457 0.019089 1.857409 1.732950 -0.079628 0.548337 1.604204 -0.239978 2.235073 0.000625 24 H 13.606681 2.362549 21.109469 0.091436 1.179885 0.90081366E+01 0.92100314E+02 1.911155 1.804707 -1.324846 2.243090 0.993424 3.938251 11.660747 0.441845 1.355843 -0.691160 0.030179 0.029391 0.014161 0.044443 0.011966 0.001702 -0.003833 -0.000284 -0.006887 -0.012350 -0.000922 0.013272 1.973105 1.918703 0.339915 0.263283 2.306643 0.065211 1.693970 0.000060 25 H 10.378855 -0.671344 19.902489 0.134952 1.070812 0.75746156E+01 0.71918472E+02 1.611712 1.521715 -0.861004 2.485544 0.999350 3.085210 7.963428 0.562716 1.146403 -0.743232 -0.028918 -0.023397 -0.012067 0.039106 0.011286 0.012809 -0.003709 0.002297 0.002191 -0.018872 0.003125 0.015746 1.641701 1.671708 0.364748 0.180546 1.812065 -0.006839 1.441330 0.000210 26 H 13.591594 7.321709 16.369243 0.088436 1.348735 0.99081570E+01 0.10075180E+03 1.897979 1.752318 -0.955435 2.415884 0.998156 3.411982 9.156802 0.518301 1.162155 -0.739640 0.000028 0.000489 -0.046422 0.046424 0.002351 -0.001836 0.007410 -0.022407 0.048687 -0.019761 0.000185 0.019575 1.985423 1.491126 0.025852 -0.023218 1.818172 -0.432282 2.646970 -0.000011 27 H -14.938563 14.856449 16.399245 0.134753 1.135343 0.81364820E+01 0.79442329E+02 1.728902 1.615187 -1.141868 2.345408 0.996900 3.365942 9.104424 0.521736 1.202376 -0.727080 -0.024358 0.022078 0.003003 0.033012 -0.000176 -0.014609 0.000008 0.006566 -0.038028 -0.019905 0.003053 0.016852 1.784454 1.780364 -0.441334 -0.025202 2.203583 -0.129822 1.369415 -0.000021 28 H -11.381018 13.448088 15.233804 0.146166 1.088268 0.78945236E+01 0.76074710E+02 1.652655 1.570956 -1.053569 2.391388 0.998600 3.186739 8.408653 0.542199 1.172286 -0.735795 0.032836 -0.000359 -0.016953 0.036956 -0.014919 -0.009302 -0.003522 0.011660 -0.022321 -0.018688 -0.002278 0.020966 1.678164 1.929114 0.150108 -0.329206 1.604894 -0.185094 1.500483 -0.000102 29 H -13.489539 16.238140 15.247651 0.287779 0.612945 0.38655449E+01 0.32353358E+02 1.285406 1.217613 -1.509478 2.230680 0.997594 2.997261 8.333365 0.508813 1.438266 -0.673337 -0.017337 0.012114 -0.000184 0.021150 0.002935 -0.005648 -0.010185 -0.000548 -0.014135 -0.012520 -0.000327 0.012848 1.341938 1.390998 -0.244639 -0.025019 1.543488 -0.175407 1.091329 0.000069 30 H 12.845438 12.809885 17.188513 0.080663 1.415916 0.10728402E+02 0.11134269E+03 1.965520 1.828653 -0.977581 2.399288 0.997820 3.503676 9.515894 0.504918 1.168850 -0.738186 -0.039909 -0.000964 0.015043 0.042661 -0.008169 -0.010558 -0.002509 0.008913 -0.039239 -0.018477 0.000485 0.017992 2.027694 2.516289 0.338394 -0.368012 1.886100 -0.186046 1.680691 -0.000082 31 H -0.429553 -8.557884 14.984562 0.128427 1.201988 0.85419866E+01 0.83813684E+02 1.768773 1.637013 -0.909476 2.461063 0.998983 3.194587 8.460087 0.530607 1.176459 -0.736356 0.035992 -0.013602 0.021150 0.043906 0.005079 0.012910 -0.006494 0.017849 -0.022130 -0.018604 -0.000470 0.019074 1.854085 2.123711 -0.271546 0.496955 1.676505 -0.309714 1.762038 0.000620 32 H -13.463167 17.522559 13.332175 0.091425 1.180017 0.90095263E+01 0.92118891E+02 1.911355 1.804890 -1.325046 2.242985 0.993421 3.938650 11.662543 0.441803 1.355910 -0.691145 -0.035489 -0.025653 -0.007678 0.044458 0.006252 0.005181 0.001085 -0.009033 -0.030444 -0.012338 -0.000944 0.013281 1.973313 2.155646 0.447417 0.104631 2.036568 -0.159207 1.727724 0.000060 33 H -0.550145 -6.278150 14.216063 0.134957 1.070281 0.75699235E+01 0.71862863E+02 1.611133 1.521198 -0.861010 2.485545 0.999351 3.084975 7.962235 0.562836 1.146335 -0.743242 0.030514 0.022267 0.010104 0.039103 0.005777 0.013078 -0.003317 0.005191 -0.031872 -0.018866 0.003119 0.015747 1.641103 1.756298 0.347490 0.155496 1.792844 -0.042119 1.374168 0.000209 34 H -11.925582 11.486800 16.207697 0.088435 1.346286 0.98864931E+01 0.10047491E+03 1.895253 1.750031 -0.955471 2.415869 0.998155 3.411309 9.151942 0.518812 1.161664 -0.739730 0.037668 -0.027147 0.000259 0.046432 -0.007010 -0.010364 -0.004644 0.015556 -0.042177 -0.019755 0.000173 0.019582 1.982430 1.994072 -0.551419 0.104007 2.379468 -0.251354 1.573752 -0.000011 35 H 0.143268 4.191803 6.678780 0.134733 1.135548 0.81380685E+01 0.79460104E+02 1.728962 1.615229 -1.142042 2.345323 0.996897 3.366014 9.104155 0.521796 1.202203 -0.727120 0.028941 -0.015610 -0.003012 0.033020 -0.002200 -0.004871 0.013782 -0.004887 -0.038054 -0.019917 0.003057 0.016860 1.784516 2.434064 -0.210300 0.113986 1.550042 0.067030 1.369441 -0.000021 36 H -2.370370 7.076467 7.844221 0.146167 1.088819 0.78997075E+01 0.76139540E+02 1.653512 1.571718 -1.053473 2.391433 0.998601 3.187058 8.411176 0.541923 1.172653 -0.735715 -0.011281 0.030843 0.016956 0.036960 -0.015265 0.000237 0.009960 0.009673 -0.022341 -0.018706 -0.002257 0.020964 1.679055 1.547339 0.014887 0.064836 1.988612 0.372397 1.501215 -0.000102 37 H 0.962953 6.018538 7.830374 0.287778 0.612940 0.38655720E+01 0.32354262E+02 1.285504 1.217698 -1.509499 2.230677 0.997590 2.997446 8.334490 0.508735 1.438458 -0.673302 0.017204 -0.012307 0.000184 0.021153 0.002461 0.007726 0.008732 -0.003264 -0.014130 -0.012530 -0.000334 0.012864 1.342039 1.680458 -0.142392 0.157046 1.254268 0.082059 1.091390 0.000068 38 H -1.626100 3.056588 5.889512 0.080649 1.414935 0.10719562E+02 0.11122950E+03 1.964583 1.827854 -0.977778 2.399197 0.997818 3.503700 9.515456 0.505040 1.168793 -0.738185 0.012405 -0.037955 -0.015042 0.042670 -0.009157 -0.001147 0.010808 0.003328 -0.039209 -0.018485 0.000491 0.017995 2.026687 1.742610 0.065071 0.052673 2.657502 0.408661 1.679951 -0.000082 39 H 1.496227 10.066382 8.093463 0.128414 1.201826 0.85405389E+01 0.83795686E+02 1.768562 1.636835 -0.909367 2.461100 0.998984 3.194559 8.459742 0.530657 1.176402 -0.736367 -0.024829 0.029403 -0.021156 0.043916 -0.001652 0.010444 -0.009994 -0.020303 -0.022130 -0.018626 -0.000452 0.019078 1.853847 1.896631 -0.351672 0.457562 1.903087 -0.365224 1.761822 0.000617 40 H 2.165151 6.471573 9.745850 0.091424 1.180012 0.90094595E+01 0.92117552E+02 1.911317 1.804858 -1.324954 2.243032 0.993423 3.938495 11.661842 0.441818 1.355872 -0.691154 -0.012352 -0.042009 0.007671 0.044454 0.007699 0.000730 -0.005214 -0.000836 -0.030448 -0.012326 -0.000941 0.013267 1.973266 1.768536 0.310556 0.184969 2.423585 -0.045584 1.727677 0.000060 41 H 3.685792 10.712604 8.861962 0.134951 1.069485 0.75642703E+01 0.71810124E+02 1.611674 1.521668 -0.860905 2.485598 0.999351 3.085715 7.969393 0.562061 1.147900 -0.742840 0.010826 0.036187 -0.010096 0.039098 0.002880 0.007507 -0.011221 -0.011264 -0.031855 -0.018878 0.003151 0.015728 1.641673 1.570877 0.281924 0.091584 1.979561 -0.132652 1.374580 0.000208 42 H -4.037986 5.909272 6.870328 0.088438 1.346865 0.98917164E+01 0.10054188E+03 1.895893 1.750577 -0.955526 2.415844 0.998154 3.411605 9.153550 0.518691 1.161775 -0.739708 -0.038146 0.026465 -0.000259 0.046429 -0.010338 0.000936 0.011333 -0.003295 -0.042162 -0.019765 0.000185 0.019580 1.983124 2.684296 -0.307924 0.271803 1.690854 -0.014287 1.574222 -0.000012 43 H 11.366193 -11.826212 21.065621 0.134761 1.135315 0.81362275E+01 0.79439268E+02 1.728878 1.615166 -1.141876 2.345410 0.996900 3.365893 9.104275 0.521737 1.202381 -0.727079 0.000161 -0.025777 0.020625 0.033013 -0.015547 -0.003934 -0.009301 0.001505 -0.002611 -0.019908 0.003055 0.016853 1.784427 1.575376 0.126370 -0.270137 1.895314 -0.514257 1.882591 0.000159 44 H 9.892671 -8.573833 19.263227 0.146180 1.088215 0.78940344E+01 0.76068929E+02 1.652613 1.570918 -1.053560 2.391404 0.998600 3.186646 8.408389 0.542199 1.172301 -0.735792 -0.024621 0.026124 -0.008786 0.036958 -0.004425 0.002022 -0.017924 -0.009057 -0.019480 -0.018689 -0.002278 0.020967 1.678120 1.940112 -0.356238 -0.118344 1.675787 -0.078539 1.418462 0.000054 45 H 9.291586 -11.022767 21.686420 0.287777 0.612950 0.38655832E+01 0.32353793E+02 1.285418 1.217623 -1.509505 2.230668 0.997593 2.997287 8.333482 0.508808 1.438276 -0.673335 -0.000085 -0.018417 0.010401 0.021151 -0.003732 -0.007704 -0.003023 0.010998 -0.024079 -0.012521 -0.000327 0.012848 1.341951 1.296879 0.067370 -0.192494 1.450416 -0.306044 1.278558 0.000068 46 H 3.714145 14.937756 19.687863 0.080667 1.416007 0.10729280E+02 0.11135442E+03 1.965627 1.828746 -0.977719 2.399227 0.997818 3.503793 9.516420 0.504896 1.168874 -0.738180 0.026041 -0.033138 0.006691 0.042673 -0.009636 -0.003248 -0.014253 -0.007741 -0.011650 -0.018476 0.000473 0.018003 2.027808 2.269185 -0.575359 -0.207934 2.140520 0.042172 1.673719 0.000242 47 H 16.412274 5.346934 0.080773 0.128421 1.202063 0.85426625E+01 0.83822240E+02 1.768869 1.637096 -0.909498 2.461047 0.998983 3.194698 8.460566 0.530583 1.176485 -0.736349 0.011683 0.042304 -0.001206 0.043904 0.002374 -0.007553 0.008842 -0.021618 -0.034182 -0.018604 -0.000469 0.019074 1.854190 1.665881 0.404286 -0.115535 2.466948 -0.026732 1.429741 0.000636 48 H 7.113333 -11.764914 21.841043 0.091412 1.180088 0.90102021E+01 0.92127499E+02 1.911424 1.804952 -1.325074 2.242961 0.993420 3.938794 11.663065 0.441798 1.355901 -0.691147 0.017655 -0.031398 -0.026053 0.044455 -0.001050 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1.982678 1.763295 -0.406768 0.093286 2.511012 -0.393869 1.673727 -0.000016 203 C 20.836616 1.192797 3.211538 -0.246933 36.329258 0.43792094E+03 0.10310472E+05 9.528331 6.957688 0.091129 1.999915 0.999201 29.954029 86.073382 0.627564 0.414539 -1.065793 0.006691 0.016761 -0.009806 0.020539 0.001116 0.007418 0.008720 -0.013643 0.067924 -0.019462 -0.006979 0.026441 12.126812 16.388957 6.898304 2.960239 9.170715 2.247840 10.820763 0.001560 204 C 19.978897 1.134592 5.403720 -0.233019 34.788505 0.42901868E+03 0.10037641E+05 9.241740 6.876090 0.139752 2.016747 0.999588 29.637402 84.579488 0.633450 0.413274 -1.067830 0.000926 -0.000158 0.009165 0.009213 -0.003196 -0.011244 -0.009266 0.021149 0.013351 -0.019082 0.000820 0.018262 11.628094 15.454735 5.791655 4.035980 8.124299 2.632333 11.305248 0.000711 205 C 5.273132 24.422966 1.852242 0.135189 35.876909 0.39649427E+03 0.91065124E+04 9.677714 6.754984 -0.062230 1.993112 0.999651 26.377909 74.875907 0.617942 0.431562 -1.055071 0.038408 0.052929 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-9.188343 18.642429 0.073537 27.532851 0.32570636E+03 0.71452161E+04 7.980774 6.032374 0.234174 2.077301 0.999794 26.400722 74.031162 0.666401 0.418969 -1.059425 0.022770 -0.032157 0.026626 0.047555 -0.005532 0.028037 -0.011084 -0.052059 -0.026700 -0.044079 0.007231 0.036848 9.761929 12.770408 -0.179320 -5.169143 8.075029 -1.618421 8.440351 0.001914 258 C 3.600572 0.521571 7.326350 -0.246794 36.317900 0.43777980E+03 0.10306110E+05 9.525595 6.956067 0.091372 2.000010 0.999202 29.949501 86.050334 0.627717 0.414480 -1.065853 0.013575 0.002536 -0.015169 0.020514 -0.007443 -0.001499 -0.011713 -0.028183 -0.043999 -0.019234 -0.007033 0.026268 12.122695 5.635325 -2.528257 -2.114539 16.157491 5.708237 14.575268 0.001532 259 C 3.831593 -0.962842 9.139590 -0.232927 34.779487 0.42889650E+03 0.10033955E+05 9.239532 6.874566 0.139824 2.016790 0.999587 29.634763 84.565346 0.633603 0.413209 -1.067885 -0.000444 -0.008358 0.003854 0.009214 0.008982 0.005512 -0.006926 -0.000720 0.048366 -0.019231 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-8.546113 20.848447 7.346197 0.326594 31.640044 0.31588518E+03 0.68539096E+04 9.020112 6.084709 0.014768 2.050630 0.999211 23.494854 64.807653 0.642267 0.439523 -1.050331 -0.049031 -0.042511 0.023648 0.069068 0.020105 -0.014820 -0.012689 0.004723 -0.063778 -0.027757 -0.009607 0.037364 12.686629 18.249430 5.946262 -5.627739 11.878290 -4.517125 7.932166 0.005544 361 C -7.644663 22.761235 6.282300 0.075734 27.309254 0.31320492E+03 0.68219659E+04 7.957215 5.922221 0.188494 2.062230 0.999792 26.457168 74.561719 0.669658 0.419925 -1.056043 0.025168 -0.029439 0.024349 0.045749 -0.026532 0.017794 0.009829 -0.041226 0.027692 -0.045718 0.016661 0.029057 9.884126 14.179625 2.979136 -3.040943 9.675218 -2.341100 5.797534 0.001440 362 C 16.804688 17.177954 8.557793 -0.073199 32.553077 0.42240912E+03 0.98610396E+04 8.930749 6.890948 0.072067 1.997304 0.999652 28.920758 82.890034 0.622387 0.421557 -1.060787 -0.012745 0.009033 0.018016 0.023845 -0.010188 -0.010841 0.010523 -0.023819 0.019298 -0.020850 -0.002950 0.023800 10.691903 13.351969 1.865802 -4.984929 10.604801 0.619017 8.118939 0.022102 363 C -11.047332 18.486776 8.806805 -0.079391 42.207904 0.46731106E+03 0.11104925E+05 10.554789 7.179990 -0.032708 1.986907 0.999179 27.951270 78.875952 0.623051 0.413688 -1.073797 -0.027746 -0.033391 0.007128 0.043996 -0.014738 -0.005201 -0.006516 -0.006775 -0.022699 -0.017833 -0.001214 0.019047 15.038195 21.286687 4.443770 -9.426041 12.221841 -1.138556 11.606056 0.033951 364 C -11.870198 19.305678 9.579457 0.049830 30.885371 0.35742722E+03 0.80824465E+04 8.826724 6.475236 -0.003911 2.005755 0.999170 27.448820 79.974640 0.615738 0.439901 -1.039205 -0.046883 -0.029282 0.014766 0.057214 0.006832 0.046707 -0.020198 -0.041343 0.043790 -0.061796 0.011944 0.049851 11.559870 15.310729 2.061288 -7.046793 9.306410 -0.241241 10.062470 -0.001749 365 C -9.727947 18.938056 8.281318 0.501496 27.039984 0.26584123E+03 0.55531457E+04 8.253339 5.709722 0.043426 2.076136 0.999558 22.250119 61.240406 0.637603 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-2.706999 19.454342 7.359836 10.679212 0.035789 371 C 3.661913 12.216153 15.731828 0.326535 31.638360 0.31588265E+03 0.68537432E+04 9.019260 6.084358 0.014605 2.050573 0.999211 23.494827 64.804032 0.642346 0.439476 -1.050374 -0.023780 -0.060418 -0.023659 0.069106 0.014161 0.007101 0.018285 -0.028981 -0.063830 -0.027832 -0.009617 0.037449 12.684866 8.848009 2.621681 2.382404 21.275718 6.810003 7.930870 0.004216 372 C 5.164843 13.703657 16.795725 0.075741 27.308429 0.31320674E+03 0.68218605E+04 7.956599 5.921959 0.188736 2.062321 0.999794 26.455326 74.550200 0.669736 0.419886 -1.056092 -0.036144 0.013948 -0.024339 0.045753 -0.007678 -0.003206 -0.019880 0.065338 0.027556 -0.045547 0.016523 0.029025 9.883118 8.301993 0.901096 1.193089 15.550475 3.646766 5.796886 0.001168 373 C 1.172541 8.245580 14.520232 -0.073163 32.551661 0.42239165E+03 0.98605607E+04 8.930681 6.890953 0.071987 1.997268 0.999653 28.920828 82.890785 0.622365 0.421575 -1.060772 0.012789 -0.008977 -0.018011 0.023843 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0.39654149E+03 0.91080410E+04 9.679130 6.755852 -0.062202 1.993118 0.999651 26.379535 74.886996 0.617827 0.431621 -1.055014 0.044246 -0.025089 -0.041852 0.065870 -0.004377 -0.012580 -0.000301 0.009161 0.017812 -0.011980 -0.004841 0.016820 13.261345 18.338028 -8.354196 1.217659 10.616867 -0.013525 10.829142 0.035133 426 C 0.875302 9.261813 1.349603 0.326580 31.640465 0.31588777E+03 0.68539711E+04 9.020159 6.084696 0.014645 2.050589 0.999211 23.494902 64.807544 0.642274 0.439518 -1.050335 -0.049079 0.041744 0.024977 0.069103 -0.022883 -0.009940 0.019206 0.015853 -0.030367 -0.027842 -0.009523 0.037365 12.686642 18.249802 -7.846429 -2.335524 12.830248 3.967263 6.979876 0.005424 427 C 1.776737 7.384047 0.225011 0.075723 27.307908 0.31318307E+03 0.68213189E+04 7.956627 5.921713 0.188543 2.062253 0.999793 26.456500 74.557044 0.669743 0.419882 -1.056078 0.025176 0.035815 0.013331 0.045763 0.028665 0.014146 -0.001869 -0.027577 0.068393 -0.045684 0.016522 0.029163 9.883322 14.178148 -4.122382 -1.059397 8.793800 2.849672 6.678019 0.001362 428 C -2.038363 12.146357 3.922572 -0.073159 32.544768 0.42223067E+03 0.98560786E+04 8.929445 6.889440 0.072096 1.997318 0.999652 28.921082 82.894383 0.622447 0.421550 -1.060765 -0.012742 0.011056 -0.016859 0.023850 -0.004333 0.014335 -0.004119 -0.013048 0.051822 -0.020958 -0.002868 0.023826 10.690451 13.349835 -5.248531 0.878385 8.202170 0.766086 10.519348 0.021795 429 C -1.625899 11.707585 2.664589 -0.079472 42.211465 0.46736160E+03 0.11106405E+05 10.555253 7.180316 -0.032655 1.986901 0.999180 27.952895 78.881033 0.623046 0.413681 -1.073803 -0.027743 0.022879 0.025329 0.043985 0.002877 0.015447 0.009774 -0.001390 -0.006545 -0.017973 -0.001222 0.019195 15.038600 21.286213 -10.384853 0.864361 12.746215 0.836500 11.083372 0.033499 430 C -2.448780 11.967260 1.569075 0.049853 30.885553 0.35742597E+03 0.80823508E+04 8.826570 6.475090 -0.003871 2.005779 0.999172 27.448373 79.971047 0.615769 0.439883 -1.039224 -0.046895 0.027421 0.017975 0.057220 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2.077222 0.999795 26.399881 74.027804 0.666549 0.418901 -1.059463 -0.029293 -0.034563 -0.014567 0.047591 0.031122 0.024429 -0.001038 -0.009081 0.033142 -0.044059 0.007108 0.036952 9.760504 12.842837 -4.359505 -0.298263 9.675080 2.799445 6.763595 0.002055 434 C 14.307223 21.225487 4.114812 -0.246890 36.327164 0.43789105E+03 0.10309577E+05 9.527928 6.957417 0.091197 1.999950 0.999201 29.952929 86.069000 0.627581 0.414535 -1.065798 0.018138 -0.007987 -0.005409 0.020543 0.005367 0.017967 0.014138 0.005639 0.006860 -0.019467 -0.006974 0.026441 12.126225 9.898525 0.939154 -3.129572 5.768039 2.338713 20.712110 0.001526 435 C 12.203961 20.236840 3.735871 -0.232979 34.786623 0.42899181E+03 0.10036841E+05 9.241371 6.875844 0.139825 2.016782 0.999588 29.636399 84.575504 0.633467 0.413270 -1.067834 -0.007243 -0.002073 -0.005303 0.009213 0.007931 -0.002802 -0.012031 0.018841 -0.023261 -0.019089 0.000824 0.018265 11.627556 8.655908 1.070862 -1.464752 5.635821 2.106354 20.590939 0.000681 436 C 21.179962 -5.077287 10.796131 0.135195 35.876564 0.39649138E+03 0.91064270E+04 9.677654 6.754964 -0.062237 1.993112 0.999651 26.377757 74.875334 0.617943 0.431562 -1.055071 0.031248 -0.028301 -0.050617 0.065875 -0.009363 -0.006552 0.008264 -0.009451 0.008397 -0.012049 -0.004849 0.016897 13.259286 9.641020 -2.368294 1.311570 6.499152 0.119998 23.637688 0.034987 437 C 13.083372 20.840160 4.632683 0.326628 31.639672 0.31588184E+03 0.68538290E+04 9.020042 6.084672 0.014659 2.050598 0.999211 23.494896 64.808036 0.642268 0.439522 -1.050330 -0.023747 0.009717 0.064154 0.069095 -0.000924 -0.015749 0.011032 0.021638 0.088151 -0.027863 -0.009582 0.037446 12.686263 8.848942 0.752399 -3.462499 5.369859 2.373696 23.839988 0.005420 438 C 14.586278 21.017753 2.812519 0.075721 27.306933 0.31316176E+03 0.68208114E+04 7.956508 5.921514 0.188404 2.062206 0.999794 26.457285 74.561606 0.669747 0.419883 -1.056066 -0.036155 -0.028027 0.000140 0.045746 0.001022 0.008351 -0.010060 0.013238 -0.128778 -0.045587 0.016534 0.029052 9.883026 8.303387 0.583058 -1.377924 5.076765 2.399477 16.268927 0.001380 439 C 20.015451 -4.871850 8.677107 -0.073150 32.544550 0.42225311E+03 0.98566152E+04 8.929100 6.889447 0.072202 1.997355 0.999652 28.919838 82.887624 0.622478 0.421529 -1.060791 0.012761 -0.011099 0.016795 0.023834 -0.011426 0.007182 -0.014245 0.018276 -0.019837 -0.020765 -0.002958 0.023723 10.689844 9.737083 -2.238498 0.615807 5.751648 0.393777 16.580801 0.021717 440 C 11.690522 21.147978 8.087002 -0.079435 42.208765 0.46733738E+03 0.11105679E+05 10.554817 7.180140 -0.032818 1.986859 0.999180 27.952141 78.878242 0.623053 0.413682 -1.073803 -0.022229 0.012466 0.035849 0.043985 0.008562 0.005912 -0.003730 0.029647 -0.005240 -0.017938 -0.001173 0.019111 15.037823 10.436691 -2.095505 0.508590 6.447749 0.331796 28.229030 0.033351 441 C 12.736877 20.730277 8.908810 0.049833 30.884714 0.35741973E+03 0.80821402E+04 8.826252 6.474930 -0.003860 2.005778 0.999172 27.448116 79.968856 0.615794 0.439868 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0.32565040E+03 0.71436991E+04 7.980055 6.031649 0.233929 2.077245 0.999794 26.399656 74.027262 0.666473 0.418940 -1.059441 0.037878 0.028423 0.003996 0.047525 0.011170 0.020386 -0.006806 0.020015 -0.108802 -0.043998 0.007117 0.036881 9.760911 8.708978 0.637017 -1.496179 4.676024 1.106362 15.897731 0.002075 445 C 5.821134 7.240190 18.963213 -0.246800 36.318454 0.43778742E+03 0.10306340E+05 9.525710 6.956142 0.091341 1.999996 0.999202 29.949787 86.051547 0.627711 0.414481 -1.065851 -0.013573 0.014406 0.005384 0.020512 0.002422 -0.007195 -0.021483 -0.011257 0.006778 -0.019234 -0.007033 0.026266 12.122863 5.635387 -0.567131 -3.246848 10.027485 2.169059 20.705718 0.001540 446 C 5.590113 4.927675 19.342154 -0.232934 34.779901 0.42890290E+03 0.10034143E+05 9.239602 6.874617 0.139825 2.016786 0.999587 29.635010 84.566229 0.633600 0.413209 -1.067885 0.000442 -0.007519 0.005309 0.009214 0.000282 0.010534 0.006852 -0.024589 -0.023231 -0.019231 0.000856 0.018375 11.625102 5.297292 -0.116260 -2.473353 8.992190 0.679319 20.585823 0.000694 447 C 6.996130 4.952258 12.281894 0.135187 35.875310 0.39649646E+03 0.91065880E+04 9.677362 6.755035 -0.062341 1.993079 0.999652 26.377907 74.876342 0.617935 0.431566 -1.055067 -0.037096 0.020009 0.050593 0.065850 -0.004302 -0.009882 0.003561 0.019062 0.008445 -0.012066 -0.004757 0.016823 13.257990 8.337121 -2.830014 0.324145 7.803440 -1.275791 23.633410 0.035117 448 C 5.865784 5.957881 18.445342 0.326562 31.637578 0.31587549E+03 0.68535383E+04 9.019091 6.084276 0.014615 2.050578 0.999211 23.494446 64.802416 0.642353 0.439474 -1.050377 0.017085 -0.019179 -0.064166 0.069116 -0.007533 -0.015588 0.011258 -0.015641 0.088098 -0.027816 -0.009632 0.037448 12.684548 5.282886 -0.507972 -3.391344 8.934220 2.472456 23.836538 0.005434 449 C 5.532281 7.434067 20.265506 0.075773 27.307968 0.31320014E+03 0.68217033E+04 7.956577 5.921942 0.188571 2.062273 0.999794 26.455212 74.550616 0.669727 0.419892 -1.056084 -0.014397 -0.043414 -0.000102 0.045739 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-0.003805 2.005795 0.999172 27.448124 79.970263 0.615766 0.439886 -1.039221 0.017371 -0.006573 -0.054104 0.057203 0.026914 -0.014842 0.029984 -0.000039 -0.128428 -0.061722 0.011862 0.049860 11.559062 7.103559 -2.251830 1.206240 7.282094 -0.959279 20.291532 -0.001763 453 C 6.396761 4.653040 16.461324 0.501487 27.039585 0.26584560E+03 0.55532394E+04 8.253197 5.709776 0.043280 2.076102 0.999559 22.249839 61.238917 0.637601 0.459875 -1.033187 -0.002764 0.005196 0.056502 0.056808 -0.000555 -0.000243 0.020664 0.120737 -0.087722 -0.059746 -0.015246 0.074992 11.171623 4.683333 -1.155709 -1.209029 9.458250 1.630489 19.373285 0.013556 454 C 7.801293 4.065950 12.978389 -0.183366 35.337383 0.45257262E+03 0.10718032E+05 9.304409 7.055279 0.172596 2.016644 0.999682 29.952225 85.655010 0.627058 0.412450 -1.069672 0.001521 -0.007835 0.025130 0.026367 -0.028717 -0.022406 0.012193 0.008263 -0.022606 -0.028114 -0.016639 0.044753 11.308325 8.118915 -2.955312 0.873759 7.690745 -1.790525 18.115316 0.011042 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-0.357463 6.714741 0.371680 9.294424 0.000015 574 O 11.609903 4.045919 22.345990 -0.488378 26.945225 0.43794807E+03 0.99525207E+04 6.986749 6.437023 1.038308 2.410654 0.997178 25.949894 65.257086 0.759656 0.354796 -1.148018 0.016487 -0.015216 0.005226 0.023036 0.022281 0.105478 0.050056 0.033018 -0.101210 -0.117732 -0.010835 0.128566 7.204532 8.293462 0.523708 1.220128 5.638587 0.457533 7.681547 0.000002 575 O -14.600706 4.772081 22.552308 -0.488359 26.943640 0.43791406E+03 0.99515452E+04 6.986428 6.436731 1.038142 2.410611 0.997177 25.949360 65.254875 0.759681 0.354791 -1.148023 -0.002592 -0.021966 0.006454 0.023041 0.019427 -0.086324 -0.030467 0.092103 -0.228401 -0.117625 -0.010820 0.128445 7.204229 8.476192 1.207623 -0.750571 6.099039 -0.670728 7.037456 0.000004 576 O -6.374699 17.673273 1.257752 -0.488396 26.943676 0.43791759E+03 0.99516835E+04 6.986476 6.436782 1.038142 2.410592 0.997179 25.950375 65.258432 0.759671 0.354794 -1.148016 0.005958 -0.018944 -0.011686 0.023042 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0.997177 25.949529 65.255393 0.759680 0.354791 -1.148023 0.016488 0.003072 -0.015789 0.023034 -0.102418 -0.033403 -0.039742 0.015320 -0.154212 -0.117622 -0.010823 0.128445 7.204269 8.293184 -1.318541 -0.156596 7.566791 0.655891 5.752831 0.000015 580 O 3.046794 5.576707 7.143572 -0.488392 26.945207 0.43794762E+03 0.99525480E+04 6.986853 6.437101 1.038116 2.410593 0.997179 25.950204 65.258844 0.759634 0.354805 -1.148006 0.005939 -0.000659 0.022254 0.023042 -0.002685 0.033491 -0.051753 -0.213810 0.004378 -0.117742 -0.010700 0.128442 7.204649 6.443877 -0.672538 -0.225607 8.255164 -1.587158 6.914907 0.000001 581 O 2.188309 4.005283 8.401324 -0.488374 26.944904 0.43794107E+03 0.99523606E+04 6.986803 6.437054 1.038120 2.410598 0.997179 25.950004 65.258192 0.759636 0.354805 -1.148006 0.016502 0.012129 0.010567 0.023046 0.080201 -0.071954 -0.010145 0.101928 0.105551 -0.117746 -0.010698 0.128444 7.204602 8.293584 0.794872 -1.063624 6.774627 -1.113465 6.545593 0.000003 582 O 4.242191 3.820871 7.669289 -0.488381 26.944768 0.43793850E+03 0.99522861E+04 6.986772 6.437029 1.038127 2.410601 0.997179 25.949992 65.258077 0.759639 0.354804 -1.148007 -0.002596 0.016586 0.015788 0.023046 -0.084477 0.026407 0.044846 0.116813 -0.154211 -0.117744 -0.010699 0.128443 7.204566 8.476571 -1.253848 -0.670617 7.384032 -0.071030 5.753095 0.000001 583 O -11.609604 -4.045499 22.345990 -0.488361 26.943603 0.43791304E+03 0.99515161E+04 6.986421 6.436722 1.038140 2.410611 0.997177 25.949353 65.254838 0.759682 0.354791 -1.148023 -0.016492 0.015220 0.005226 0.023042 0.022279 -0.105400 -0.049944 0.032985 -0.101208 -0.117625 -0.010821 0.128446 7.204220 8.293160 0.523645 -1.220177 5.638254 -0.457521 7.681245 0.000009 584 O 14.601008 -4.771656 22.552308 -0.488388 26.943549 0.43791491E+03 0.99516074E+04 6.986463 6.436769 1.038151 2.410598 0.997178 25.950238 65.258043 0.759670 0.354795 -1.148016 0.002597 0.021968 0.006443 0.023041 0.019430 0.086400 0.030573 0.092125 -0.228419 -0.117715 -0.010815 0.128530 7.204238 8.476173 1.207576 0.750529 6.099077 0.670706 7.037465 0.000014 585 O -3.046682 8.974813 1.257752 -0.488382 26.945521 0.43795402E+03 0.99526903E+04 6.986805 6.437070 1.038300 2.410649 0.997178 25.950002 65.257483 0.759652 0.354796 -1.148018 -0.005947 0.018941 -0.011683 0.023035 -0.027586 0.019114 0.019526 -0.090378 0.374765 -0.117733 -0.010833 0.128565 7.204602 6.443828 0.531647 0.469588 5.875438 -0.213137 9.294538 0.000003 586 O 9.477096 1.029688 0.732035 -0.488372 26.944948 0.43794206E+03 0.99523472E+04 6.986696 6.436973 1.038322 2.410661 0.997178 25.949759 65.256567 0.759660 0.354795 -1.148019 0.019839 -0.010467 -0.005226 0.023032 0.006955 0.012038 0.116133 -0.053690 -0.101217 -0.117736 -0.010834 0.128569 7.204486 5.604344 -0.427005 0.024691 8.327602 1.302889 7.681511 0.000002 587 O 0.055689 25.499269 0.525717 -0.488370 26.943835 0.43791837E+03 0.99516680E+04 6.986455 6.436758 1.038138 2.410606 0.997177 25.949533 65.255401 0.759680 0.354791 -1.148023 0.019837 0.009767 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6.436982 1.038310 2.410657 0.997178 25.949792 65.256698 0.759659 0.354796 -1.148019 -0.016486 -0.012136 0.010567 0.023038 0.080206 0.072035 0.010264 0.101939 0.105561 -0.117733 -0.010834 0.128567 7.204493 8.293400 0.794821 1.063617 6.774569 1.113406 6.545511 0.000002 591 O 24.022412 -3.820727 7.669289 -0.488373 26.944189 0.43792571E+03 0.99518792E+04 6.986529 6.436822 1.038124 2.410599 0.997177 25.949640 65.255874 0.759675 0.354792 -1.148022 0.002598 -0.016571 0.015791 0.023037 -0.084474 -0.026334 -0.044742 0.116827 -0.154217 -0.117623 -0.010822 0.128445 7.204331 8.476264 -1.253838 0.670565 7.383864 0.070984 5.752865 0.000002 592 O 5.179515 8.592817 15.934453 -0.488368 26.944573 0.43793431E+03 0.99521665E+04 6.986740 6.436999 1.038124 2.410603 0.997178 25.949857 65.257641 0.759641 0.354805 -1.148007 0.002587 -0.005377 -0.022263 0.023048 0.065108 -0.059954 0.014328 0.169680 0.004371 -0.117746 -0.010698 0.128444 7.204535 8.476548 0.046148 -1.421153 6.222286 -0.741732 6.914772 0.000007 593 O 6.374912 9.926008 14.676701 -0.488386 26.945016 0.43794355E+03 0.99524304E+04 6.986818 6.437069 1.038138 2.410603 0.997179 25.950087 65.258431 0.759636 0.354805 -1.148007 -0.005942 -0.019600 -0.010554 0.023041 0.030345 0.014421 -0.071220 -0.180089 0.105528 -0.117740 -0.010701 0.128441 7.204616 6.443863 0.140883 -0.695235 8.624409 -1.373945 6.545576 0.000013 594 O 7.233397 8.051057 15.408736 -0.488389 26.945200 0.43794724E+03 0.99525371E+04 6.986855 6.437100 1.038122 2.410595 0.997179 25.950169 65.258746 0.759633 0.354805 -1.148006 -0.016501 -0.003079 -0.015784 0.023041 -0.102414 0.033481 0.039844 0.015342 -0.154222 -0.117744 -0.010699 0.128444 7.204657 8.293660 -1.318560 0.156581 7.567168 -0.655940 5.753144 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.741698 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= 3024042 The rms potential error without charges in kcal/mol is= 6.94094 The rms potential error with partial charges in kcal/mol is= 1.06979 The RRMSE value at monopole order= 0.15413 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07466 The RRMSE value at monopole order with cloud penetration is= 0.15483 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21235 The RRMSE value at dipole order= 0.03059 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21511 The RRMSE value at dipole order with cloud penetration= 0.03099 ****************************************************** 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.