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-0.130864 C 4.203643 5.469043 4.354936 -0.107898 C 3.801155 8.306591 8.145442 -0.090947 C 12.601647 12.764246 9.402702 -0.100376 C 0.308140 14.311999 8.792797 -0.098041 C 1.040287 10.117021 8.891773 -0.107437 C 7.902181 13.266007 16.349734 -0.139871 C 4.934313 0.333459 7.981731 -0.124240 C 9.219061 11.625452 11.679146 -0.077684 C 7.902083 9.133946 15.389402 -0.130875 C 8.232747 13.333643 9.020174 -0.107734 C 8.635236 0.441991 5.229668 -0.090518 N 1.291495 11.037180 20.954517 0.048633 N -0.316565 14.104374 17.671463 0.064282 N 4.338185 10.996284 16.951347 0.061967 N 1.275392 11.630170 12.965029 0.049996 N 3.030345 6.699066 15.504428 0.059983 N -1.030469 5.892158 19.238491 0.051903 N -2.975793 6.755691 14.926088 0.069252 N 10.869349 9.975459 18.573480 0.076752 N 5.752077 3.172580 19.170813 0.048611 N 7.360136 6.239774 22.453867 0.064286 N 2.705387 3.131684 23.173983 0.061960 N 11.160998 3.765570 0.410081 0.050005 N 4.013226 14.563666 24.620902 0.059992 N 8.074040 13.756758 20.886839 0.051928 N -5.113436 14.620291 25.199242 0.069257 N -3.825777 2.110859 21.551850 0.076738 N 8.448486 4.692020 5.795703 0.048662 N 10.056546 1.624826 9.078757 0.064287 N 5.401796 4.732916 9.798873 0.061958 N 8.464589 4.099030 13.785191 0.049985 N 6.709636 9.030134 11.245792 0.059984 N 10.770450 9.837042 7.511729 0.051913 N -2.417026 8.973509 11.824132 0.069242 N -1.129368 5.753741 8.176740 0.076753 N 3.987904 12.556620 7.579407 0.048612 N 2.379845 9.489426 4.296353 0.064304 N 7.034594 12.597516 3.576237 0.062000 N -1.421017 11.963630 26.340139 0.049990 N 5.726755 1.165534 2.129318 0.060000 N 1.665941 1.972442 5.863381 0.051939 N -0.279383 1.108909 1.550978 0.069270 N 13.565758 13.618341 5.198370 0.076750 N 8.793155 10.829554 23.062167 -0.296842 N -1.728332 8.338049 22.257253 -0.327460 N -2.359935 12.542464 22.200008 -0.303467 N 10.805553 11.247951 2.285806 -0.307458 N 1.241655 7.158359 21.794742 -0.321186 N 6.241537 12.377307 26.110890 -0.338473 N 10.392548 15.384731 2.683047 -0.291541 N 4.770487 9.703343 21.727866 -0.318924 N 5.075161 7.752923 19.308309 -0.332606 N -1.749584 2.964954 17.063163 -0.297190 N 8.771903 0.473449 17.868077 -0.327485 N 9.403507 4.677864 17.925322 -0.303490 N 1.630837 3.383351 11.089304 -0.307536 N 5.801916 15.022959 18.330588 -0.321157 N 0.802034 4.512707 14.014440 -0.338511 N 2.043842 7.520131 10.692063 -0.291275 N 2.273085 1.838743 18.397464 -0.318654 N 1.968411 15.617523 20.817021 -0.332636 N 0.946826 4.899646 3.688053 -0.297089 N 11.468313 7.391151 4.492967 -0.327401 N 12.099916 3.186736 4.550212 -0.303382 N -1.065572 4.481249 24.464414 -0.307439 N 8.498326 8.570841 4.955478 -0.321347 N 3.498444 3.351893 0.639330 -0.338903 N -0.652567 0.344469 24.067173 -0.291264 N 4.969494 6.025857 5.022354 -0.318682 N 4.664820 7.976277 7.441911 -0.332203 N 11.489565 12.764246 9.687057 -0.297098 N 0.968078 15.255751 8.882143 -0.327412 N 0.336474 11.051336 8.824898 -0.303487 N 8.109144 12.345849 15.660916 -0.307579 N 3.938065 0.706241 8.419632 -0.321313 N 8.937947 11.216493 12.735780 -0.338512 N 7.696139 8.209069 16.058157 -0.291331 N 7.466896 13.890457 8.352756 -0.318500 N 7.771570 0.111677 5.933199 -0.332712 O 0.751387 10.282178 18.919628 -0.510002 O -0.214117 12.062723 16.757943 -0.510907 O 2.239182 10.297907 16.516388 -0.498990 O 0.281750 10.334084 14.538477 -0.484467 O 1.120390 7.723037 16.165960 -0.495462 O -0.793924 7.894485 18.222785 -0.497505 O -1.737761 8.531518 15.555788 -0.502957 O -2.172127 10.371834 17.770439 -0.505093 O 6.292185 2.417578 21.205702 -0.509938 O 7.257688 4.198123 23.367387 -0.510900 O 4.804389 2.433307 23.608942 -0.498920 O 6.761821 2.469484 25.586853 -0.484492 O 5.923181 15.587637 23.959370 -0.495508 O 7.837496 0.029885 21.902545 -0.497525 O 8.781333 0.666918 24.569542 -0.502962 O 9.215698 2.507234 22.354891 -0.505041 O 8.988594 5.447022 7.830592 -0.510064 O 9.954098 3.666477 9.992277 -0.510944 O 7.500799 5.431293 10.233832 -0.499027 O 9.458231 5.395116 12.211743 -0.484438 O 8.619591 8.006163 10.584260 -0.495415 O 10.533905 7.834715 8.527435 -0.497537 O 11.477742 7.197682 11.194432 -0.502927 O 11.912108 5.357366 8.979781 -0.505114 O 3.447796 13.311622 5.544518 -0.509929 O 2.482293 11.531077 3.382833 -0.510948 O 4.935592 13.295893 3.141278 -0.499011 O 2.978160 13.259716 1.163367 -0.484432 O 3.816800 0.141563 2.790850 -0.495440 O 1.902485 -0.029885 4.847675 -0.497537 O 0.958648 15.062282 2.180678 -0.502947 O 0.524283 13.221966 4.395329 -0.505063 Cu 6.889846 11.018305 23.473051 0.320528 Cu -3.379434 10.886179 22.343389 0.318247 Cu -0.490964 6.869728 22.655296 0.428891 Cu 11.045402 12.838488 1.140362 0.439279 Cu 10.154033 0.876903 4.182932 0.292784 Cu 3.861993 8.239584 20.726873 0.412629 Cu 0.153726 3.153705 16.652279 0.321637 Cu 10.423005 3.021579 17.781941 0.318129 Cu 7.534535 14.734328 17.470034 0.428792 Cu 1.390988 4.973888 12.234748 0.440356 Cu 2.282357 8.741503 9.192178 0.293148 Cu 3.181579 0.374984 19.398457 0.412735 Cu 2.850135 4.710895 3.277169 0.320381 Cu 13.119415 4.843021 4.406831 0.317527 Cu 10.230945 8.859472 4.094924 0.428247 Cu -1.305421 2.890712 25.609858 0.440636 Cu -0.414052 14.852297 22.567288 0.292996 Cu 5.877988 7.489616 6.023347 0.411387 Cu 9.586255 12.575495 10.097941 0.321697 Cu -0.683024 12.707621 8.968279 0.318300 Cu 2.205446 0.994872 9.280186 0.428961 Cu 8.348993 10.755312 14.515472 0.440413 Cu 7.457624 6.987697 17.558042 0.292962 Cu 6.558402 15.354216 7.351763 0.412354 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 Eu -0.073146 9.697366 16.801813 1.295636 217.433745 0.49628347E+04 0.19542003E+06 27.160627 21.950618 0.407808 1.804669 0.999648 96.481380 264.932207 0.427240 0.364078 -1.207794 -0.008936 0.016926 -0.009636 0.021429 -0.020653 0.035169 -0.030493 0.056746 -0.080727 -0.054659 -0.013908 0.068568 32.042197 31.151020 3.754235 -1.268076 31.817385 4.459616 33.158185 -0.000106 2 Eu 7.116718 1.832766 23.323517 1.295618 217.435539 0.49629304E+04 0.19542469E+06 27.160727 21.950798 0.407808 1.804666 0.999648 96.481824 264.933779 0.427239 0.364077 -1.207795 0.008942 0.016905 0.009690 0.021439 0.020648 0.035172 0.030484 0.056758 -0.080698 -0.054650 -0.013915 0.068565 32.042179 31.150662 -3.754034 -1.268113 31.817948 -4.459738 33.157928 -0.000072 3 Eu 9.813127 6.031834 9.948407 1.295643 217.431511 0.49627853E+04 0.19541763E+06 27.160466 21.950532 0.407786 1.804666 0.999648 96.480997 264.930984 0.427240 0.364079 -1.207793 0.008913 -0.016933 0.009561 0.021391 -0.020651 0.035170 -0.030499 0.056753 -0.080733 -0.054667 -0.013904 0.068571 32.041977 31.150755 3.754237 -1.267890 31.817177 4.459325 33.157998 0.000142 4 Eu 2.623263 13.896434 3.426703 1.295621 217.434334 0.49629259E+04 0.19542442E+06 27.160581 21.950766 0.407825 1.804670 0.999648 96.481734 264.933264 0.427240 0.364077 -1.207796 -0.008938 -0.016926 -0.009646 0.021435 0.020646 0.035182 0.030507 0.056758 -0.080703 -0.054675 -0.013904 0.068578 32.041841 31.150968 -3.754328 -1.267888 31.817818 -4.459467 33.156737 0.000194 5 H -0.002446 9.645145 20.512069 0.059330 1.045818 0.77829009E+01 0.76780095E+02 1.765491 1.676679 -1.222547 2.286287 0.993984 3.954967 11.533573 0.458363 1.354534 -0.690763 -0.038918 -0.039943 0.006911 0.056195 0.008587 0.003204 0.001392 -0.000846 0.003826 -0.009418 0.000148 0.009271 1.797696 1.898000 0.501866 -0.189652 1.884678 -0.150826 1.610411 -0.000036 6 H 2.684896 12.470110 21.188849 0.145446 0.919284 0.65407020E+01 0.62006328E+02 1.666111 1.570889 -1.044003 2.401844 0.996358 3.528094 10.206735 0.456664 1.414809 -0.680798 0.013022 0.011315 0.016471 0.023852 0.010395 0.002874 -0.000019 0.006281 0.002520 -0.011525 0.000559 0.010967 1.725398 1.546060 0.274668 0.336205 1.645789 0.436714 1.984344 0.000008 7 H 2.946569 11.531077 19.920889 0.133001 1.004375 0.75616725E+01 0.74234530E+02 1.745804 1.670519 -1.269149 2.272708 0.995215 3.784902 11.094848 0.450819 1.383937 -0.685465 0.012459 -0.010759 -0.010779 0.019677 0.001932 -0.008129 0.000537 -0.003558 -0.012226 -0.010502 0.003516 0.006985 1.780544 1.953280 -0.329732 -0.414639 1.622613 0.319158 1.765740 -0.000006 8 H 1.804775 12.649423 19.864713 0.143857 0.923975 0.69889144E+01 0.67268783E+02 1.657725 1.613791 -1.078571 2.378099 0.996199 3.596358 10.435957 0.455393 1.397385 -0.683861 -0.015842 0.013809 -0.013979 0.025240 -0.002637 0.004030 -0.008281 0.010658 -0.010106 -0.011840 0.001068 0.010772 1.659321 1.529887 -0.272555 0.257724 1.800263 -0.319646 1.647813 -0.000026 9 H 1.739925 11.606577 22.828638 0.139684 1.033600 0.74187357E+01 0.71670658E+02 1.718708 1.608836 -0.880570 2.461862 0.999067 3.443357 9.650275 0.484585 1.308353 -0.703053 0.015589 0.010568 0.006893 0.020056 0.005914 0.002326 -0.001654 0.002938 0.031105 -0.011619 0.000845 0.010775 1.780952 1.751349 0.484582 0.237870 1.898479 0.383678 1.693028 0.000011 10 H 0.228841 11.106388 22.660111 0.132024 1.027354 0.76674276E+01 0.75859132E+02 1.797913 1.700790 -1.370585 2.225141 0.993310 3.932710 11.736167 0.437587 1.414761 -0.678784 -0.022675 0.001378 -0.002102 0.022814 -0.003028 0.001794 -0.001953 0.016035 0.008971 -0.010262 0.002266 0.007996 1.845194 2.373225 -0.203618 -0.403519 1.469704 0.139700 1.692654 -0.000014 11 H 1.423374 10.043094 22.694887 0.143030 1.242586 0.98974814E+01 0.10250784E+03 1.934056 1.856251 -1.117412 2.355612 0.997116 3.582006 10.310358 0.452995 1.305510 -0.705183 0.006300 -0.023171 0.002647 0.024157 -0.002963 0.002001 -0.000565 -0.012528 0.016378 -0.009878 0.003710 0.006168 1.949482 1.627543 -0.287049 0.050908 2.541506 -0.208257 1.679398 0.000027 12 H -1.573304 12.680881 17.885197 0.047890 1.312163 0.10035395E+02 0.10313963E+03 1.881480 1.771532 -1.163686 2.288642 0.997217 3.846200 10.633756 0.508183 1.172722 -0.732474 -0.036864 -0.024255 0.015880 0.046898 -0.001371 -0.003545 0.001401 0.005621 0.003947 -0.003893 -0.001827 0.005720 1.909369 2.313834 0.377469 -0.403816 1.819667 -0.059562 1.594606 -0.000042 13 H -0.491359 0.191896 18.508477 0.154355 0.967564 0.71483410E+01 0.69251881E+02 1.716161 1.637423 -1.148652 2.351394 0.995927 3.592340 10.487653 0.449502 1.406526 -0.682160 0.013975 0.018917 0.001300 0.023555 0.001040 -0.004336 0.009200 -0.002437 -0.009253 -0.011290 0.001457 0.009833 1.757434 1.647138 0.341750 -0.059299 2.241307 0.070312 1.383857 -0.000026 14 H -1.896282 15.255751 18.128624 0.143270 1.073692 0.81323737E+01 0.79336384E+02 1.687701 1.631455 -0.745622 2.531089 0.999861 3.212559 8.666012 0.511549 1.227338 -0.723863 -0.019202 0.003116 -0.011343 0.022519 -0.002400 0.004793 0.005907 0.009581 0.010132 -0.010600 0.002004 0.008596 1.698159 2.126348 -0.274554 0.214746 1.523382 -0.010678 1.444748 -0.000026 15 H -1.089249 14.741406 19.409960 0.128709 1.097823 0.86279298E+01 0.87082624E+02 1.807288 1.749801 -1.335960 2.229613 0.996357 3.875754 11.323383 0.456015 1.330766 -0.695864 0.000703 -0.010137 0.014001 0.017300 -0.004810 -0.003407 -0.002673 -0.010092 -0.016637 -0.009128 -0.000720 0.009848 1.809995 1.482534 -0.035046 -0.138743 1.599302 -0.190648 2.348150 -0.000031 16 H 1.164078 15.419335 17.315417 0.137985 1.116784 0.81867077E+01 0.81597921E+02 1.837379 1.710585 -1.321140 2.249149 0.995681 3.777260 10.986696 0.458485 1.340328 -0.694229 0.005083 0.023093 0.004608 0.024091 0.004303 -0.008715 0.001983 0.003453 -0.008446 -0.010722 0.000767 0.009955 1.903905 1.550568 0.282952 0.034346 2.651453 0.328606 1.509692 -0.000062 17 H 1.660345 13.898321 17.360893 0.143707 1.020198 0.78500484E+01 0.77269525E+02 1.728316 1.677178 -1.094880 2.365250 0.997594 3.565373 10.238143 0.463076 1.343747 -0.695186 0.012159 -0.016614 0.007271 0.021835 -0.006506 -0.005368 -0.011949 0.003253 -0.013930 -0.017424 0.006466 0.010958 1.733153 1.913967 -0.424079 0.185735 1.817633 -0.141290 1.467859 -0.000034 18 H 0.867906 14.444124 16.082232 0.143669 1.049138 0.78513100E+01 0.75595801E+02 1.627982 1.574444 -0.875779 2.464529 0.999640 3.178241 8.397730 0.537288 1.183978 -0.733571 -0.005368 -0.000966 -0.018295 0.019090 0.002981 0.001586 -0.000573 0.020305 0.009697 -0.012238 0.002908 0.009330 1.632866 1.292745 0.016733 0.028652 1.389535 0.124352 2.216320 -0.000021 19 H 3.205926 9.876365 18.056399 0.040202 1.210206 0.95252770E+01 0.98714349E+02 1.925020 1.837348 -1.406151 2.179741 0.992889 4.287226 12.762512 0.444700 1.329035 -0.694914 -0.016423 -0.030703 0.035116 0.049452 0.009612 0.001235 -0.004963 0.001299 -0.001721 -0.011267 0.000734 0.010533 1.940297 1.682571 0.054615 -0.069319 1.781090 -0.395434 2.357229 -0.000026 20 H 6.188981 11.581410 17.446493 0.146948 0.942080 0.69098174E+01 0.66887852E+02 1.726479 1.638801 -1.394358 2.226397 0.994020 3.841391 11.495383 0.434118 1.457529 -0.670934 0.016165 0.010502 -0.011433 0.022413 0.001197 0.005464 -0.005457 0.014759 0.004346 -0.011255 0.000928 0.010327 1.770167 2.065524 0.436539 -0.170728 1.653546 -0.146331 1.591430 0.000053 21 H 5.206657 11.436701 18.701079 0.135716 0.934849 0.68810036E+01 0.65461048E+02 1.623756 1.564067 -0.822542 2.488988 0.998945 3.456801 9.722015 0.482931 1.333184 -0.697361 -0.006733 0.009707 0.018309 0.021789 -0.007541 0.002174 0.006385 0.007137 0.012962 -0.013004 0.004995 0.008008 1.654664 1.483529 -0.024280 -0.107882 1.475767 0.383764 2.004697 -0.000004 22 H 5.805934 10.129605 18.002898 0.140826 0.962356 0.72247587E+01 0.70039925E+02 1.691858 1.630747 -1.131690 2.343097 0.997162 3.657693 10.613334 0.457723 1.380325 -0.686731 0.005492 -0.022466 0.002005 0.023214 0.000723 0.008514 0.002282 -0.006917 -0.005214 -0.010763 0.003021 0.007742 1.713015 1.573129 -0.311611 0.085817 2.178990 -0.121597 1.386925 0.000005 23 H 5.328874 12.163390 15.670279 0.145715 1.134742 0.85063459E+01 0.84938619E+02 1.813849 1.713560 -1.208357 2.313265 0.996680 3.555311 10.091803 0.473868 1.294455 -0.705749 0.021191 0.011742 0.000312 0.024229 0.005063 0.001424 -0.010306 0.001718 0.017748 -0.012751 0.000138 0.012614 1.845160 2.407178 0.440356 -0.001428 1.599203 -0.024577 1.529099 0.000013 24 H 4.314125 11.150430 14.961398 0.134835 0.996194 0.73086084E+01 0.69970839E+02 1.638929 1.567833 -0.851754 2.469217 0.999500 3.376591 9.258515 0.507256 1.261236 -0.713305 -0.003872 -0.014804 -0.011474 0.019126 0.000871 0.001843 -0.001455 -0.024916 0.016947 -0.015483 0.005372 0.010111 1.673234 1.373271 0.088877 0.128196 1.594380 0.483153 2.052051 -0.000015 25 H 3.756053 12.448089 15.710404 0.143376 1.020613 0.76788531E+01 0.73675735E+02 1.610527 1.567365 -0.815149 2.494071 0.999798 3.178079 8.438469 0.532111 1.199707 -0.729668 -0.015555 0.012987 0.005357 0.020960 -0.008032 -0.005781 -0.002573 -0.000658 0.013047 -0.012366 0.004142 0.008224 1.607995 1.767265 -0.425007 0.019516 1.711615 0.001867 1.345104 -0.000019 26 H -0.032416 12.177547 14.295318 0.055205 1.421446 0.11189888E+02 0.11748580E+03 1.957082 1.853569 -1.140388 2.309088 0.997300 3.735012 10.238533 0.506668 1.151391 -0.740183 -0.034191 0.028747 0.027867 0.052650 -0.006987 -0.009025 -0.003448 0.005447 -0.028093 -0.015450 0.001699 0.013751 1.982942 1.789172 -0.371054 -0.296965 2.154685 0.390013 2.004971 -0.000010 27 H 2.021417 12.871204 11.561445 0.153476 0.990051 0.71263894E+01 0.68008606E+02 1.660273 1.571796 -0.863604 2.485606 0.999182 3.282795 9.078892 0.493694 1.300032 -0.705721 0.015923 -0.000291 -0.016592 0.022998 -0.000681 -0.006124 -0.005692 -0.000866 -0.011068 -0.009984 0.002541 0.007443 1.702693 1.700333 -0.008889 -0.535483 1.400549 -0.071350 2.007197 0.000045 28 H 0.481585 13.146465 11.895823 0.141058 1.271378 0.10134377E+02 0.10473609E+03 1.902794 1.831731 -1.096012 2.360469 0.998049 3.495649 9.789763 0.477363 1.241531 -0.719878 -0.020251 0.003579 -0.006024 0.021429 0.001707 -0.000898 -0.003243 0.003826 -0.029647 -0.010665 0.002915 0.007749 1.908430 2.241850 -0.220545 0.421774 1.641476 -0.216649 1.841963 0.000035 29 H 1.619372 13.618341 12.917681 0.145109 1.041755 0.76405485E+01 0.72467004E+02 1.572446 1.516254 -0.813033 2.497671 0.999815 3.039109 7.757824 0.572321 1.128368 -0.748602 0.005214 0.012246 0.014288 0.019527 0.000230 0.004415 -0.000876 -0.008570 0.015770 -0.008370 0.001567 0.006803 1.578373 1.289585 0.173169 0.133733 1.742815 0.363617 1.702719 0.000031 30 H 2.643980 10.878315 11.708571 0.134679 1.056885 0.77830842E+01 0.76416493E+02 1.765863 1.665958 -1.052914 2.377994 0.997502 3.596718 10.301863 0.466512 1.337234 -0.696304 0.008747 0.008467 -0.015535 0.019737 -0.000399 -0.006575 -0.001021 -0.004462 -0.012001 -0.009039 0.004160 0.004878 1.822958 1.793025 0.110004 -0.491404 1.555281 -0.268853 2.120569 0.000026 31 H 2.692507 10.228699 13.171808 0.138933 0.978831 0.72482314E+01 0.70078793E+02 1.692388 1.618315 -1.040904 2.386887 0.997331 3.579375 10.254231 0.467548 1.354956 -0.692342 0.008183 -0.006343 0.019288 0.021891 -0.007747 0.004876 0.001050 -0.005478 0.004829 -0.010754 0.002618 0.008136 1.728471 1.793969 -0.204787 0.417573 1.440036 -0.200318 1.951409 -0.000005 32 H 1.531482 9.816594 12.152625 0.141527 0.989314 0.74544883E+01 0.73418162E+02 1.767629 1.687754 -1.515857 2.161766 0.992810 3.956181 11.875990 0.433999 1.432953 -0.674931 -0.016433 -0.015484 -0.005097 0.023147 0.001154 0.004429 0.001553 0.001038 -0.032016 -0.011875 0.004123 0.007752 1.801170 1.872746 0.451771 0.188341 1.950826 0.278704 1.579939 0.000004 33 H 1.956776 7.982569 14.509319 0.050482 1.150055 0.87091336E+01 0.88105654E+02 1.858258 1.755361 -1.250041 2.265104 0.993940 4.043605 11.826267 0.456340 1.326750 -0.696411 -0.017954 0.031326 -0.038196 0.052560 -0.005380 -0.000503 -0.009316 0.013425 0.011799 -0.014901 0.004977 0.009924 1.903737 1.580936 -0.136891 0.084666 1.800142 -0.481019 2.330132 0.000032 34 H 4.699945 5.851262 14.811597 0.145490 0.966541 0.69842447E+01 0.66237018E+02 1.623550 1.548236 -0.832116 2.493595 0.999461 3.284444 9.019408 0.501809 1.287023 -0.708354 0.012242 -0.015733 0.008804 0.021792 -0.003754 -0.003522 -0.002193 -0.000609 -0.007132 -0.006580 0.001511 0.005069 1.658381 1.898797 -0.437780 0.105588 1.584189 -0.178637 1.492156 -0.000015 35 H 3.615613 6.154836 13.674712 0.118946 1.227384 0.95727461E+01 0.98585813E+02 1.893031 1.798696 -1.453452 2.157858 0.997098 4.006292 11.600495 0.469265 1.267390 -0.708520 -0.009714 -0.005906 -0.010984 0.015808 0.001876 -0.004993 -0.001165 0.001860 0.004549 -0.004379 -0.002055 0.006434 1.936253 1.757131 0.124470 0.338220 1.588299 0.362250 2.463329 0.000116 36 H 4.480185 7.350255 14.295318 0.139199 0.916774 0.67027989E+01 0.63058607E+02 1.576564 1.523842 -0.791897 2.505930 0.999587 3.329943 9.174525 0.501144 1.299137 -0.705116 0.006285 0.021798 0.001696 0.022749 0.001359 -0.004028 0.004290 -0.014611 -0.014823 -0.009759 -0.001180 0.010940 1.590774 1.559932 0.337050 -0.177227 1.815210 -0.200078 1.397178 -0.000015 37 H 3.954077 5.369949 16.694812 0.132596 1.020268 0.73852417E+01 0.71590238E+02 1.727893 1.623387 -1.002046 2.399780 0.997872 3.574199 10.183721 0.472179 1.338168 -0.695941 0.013067 -0.011203 -0.002635 0.017413 -0.004669 -0.002031 -0.003145 -0.004686 0.009862 -0.007909 0.002374 0.005535 1.786608 2.113558 -0.532647 0.075800 1.715887 -0.166962 1.530380 -0.000020 38 H 3.169795 6.508743 17.499994 0.144151 0.992398 0.76660567E+01 0.75667184E+02 1.747273 1.696191 -1.316768 2.261918 0.994477 3.765936 11.140866 0.440922 1.407371 -0.681245 0.000122 0.018553 0.015010 0.023865 0.002286 -0.001945 -0.001204 -0.021296 0.007677 -0.012390 0.002505 0.009885 1.757713 1.483820 0.001748 0.097332 1.747826 0.377343 2.041491 -0.000002 39 H 2.358695 5.318043 16.801813 0.132011 1.111536 0.86748882E+01 0.88156969E+02 1.856394 1.779086 -1.537302 2.134934 0.995405 4.042832 12.065881 0.440506 1.368237 -0.687276 -0.015398 -0.008739 -0.002222 0.017844 0.000498 0.001798 -0.004438 0.006447 0.028406 -0.009132 -0.001620 0.010752 1.883955 2.214870 0.494630 -0.049892 1.894758 -0.126049 1.542238 -0.000063 40 H 0.618062 6.744681 18.687704 0.050158 1.168256 0.89501877E+01 0.90936679E+02 1.861119 1.767710 -1.195257 2.289516 0.994563 4.001782 11.633850 0.460445 1.309246 -0.700477 0.052085 0.007110 -0.004908 0.052797 0.000111 0.000813 -0.005630 0.002817 -0.037997 -0.014343 0.006560 0.007783 1.903761 2.596347 -0.057143 -0.114604 1.570113 -0.065823 1.544822 -0.000023 41 H -2.849376 5.218949 19.733637 0.140595 1.004488 0.73516179E+01 0.71089537E+02 1.705235 1.618959 -0.954870 2.432268 0.998333 3.468770 9.828909 0.473765 1.336966 -0.697013 -0.008944 -0.017606 0.010661 0.022441 -0.000413 -0.004912 -0.008225 0.006607 -0.023966 -0.013881 0.004451 0.009431 1.754100 1.628785 0.321095 -0.159565 2.086593 -0.419139 1.546923 0.000002 42 H -2.720940 6.813889 19.787138 0.137593 1.028431 0.78483429E+01 0.77360648E+02 1.744552 1.681039 -1.128656 2.342882 0.996767 3.642725 10.517269 0.460209 1.350234 -0.693343 -0.002119 0.019379 0.011684 0.022727 -0.001075 -0.000136 0.008368 0.004429 -0.021214 -0.012247 0.005073 0.007174 1.763123 1.535933 -0.243418 -0.122086 2.175337 0.347040 1.578098 -0.000021 43 H -2.828678 6.066752 18.377401 0.147772 0.927807 0.69838223E+01 0.67087941E+02 1.652265 1.605631 -1.056615 2.390310 0.996944 3.539774 10.202162 0.460601 1.384298 -0.686693 -0.005578 0.002409 -0.025028 0.025755 -0.006446 0.000176 -0.000688 0.015623 0.030886 -0.015289 0.004950 0.010338 1.665284 1.539748 -0.007135 0.342302 1.369944 -0.066460 2.086159 -0.000015 44 H -1.106942 4.141498 20.225841 0.151941 0.850991 0.60011150E+01 0.55399070E+02 1.553985 1.483774 -0.809403 2.514103 0.999090 3.328366 9.346386 0.482282 1.375734 -0.689052 -0.015359 -0.014257 0.006334 0.021893 -0.000894 0.001081 -0.008266 0.000894 -0.024476 -0.012434 0.004105 0.008329 1.603082 1.730949 0.373614 -0.189658 1.691346 -0.279681 1.386952 -0.000021 45 H 0.138374 4.254749 19.228058 0.132888 1.020585 0.77596773E+01 0.76569038E+02 1.748914 1.680723 -1.290985 2.253903 0.996633 3.831049 11.209447 0.454691 1.365148 -0.688739 0.012775 -0.008176 -0.012963 0.019952 -0.003074 -0.001757 -0.005776 -0.000433 0.003092 -0.007288 0.001018 0.006270 1.768395 1.724868 -0.316075 -0.304499 1.762101 0.287124 1.818218 -0.000015 46 H 0.155524 5.039636 20.621745 0.127279 1.075282 0.81623866E+01 0.81658875E+02 1.810805 1.721458 -1.503058 2.147750 0.995178 4.007731 11.850377 0.449690 1.361466 -0.688438 0.014763 0.007848 0.010961 0.019992 0.001436 0.004439 -0.001447 -0.003290 -0.014471 -0.007605 0.003000 0.004605 1.854383 1.844263 0.098424 0.545223 1.625119 0.088478 2.093767 -0.000032 47 H -1.060270 6.798160 15.250300 0.051032 1.139878 0.87736276E+01 0.89150367E+02 1.862302 1.772959 -1.368875 2.207616 0.993240 4.139231 12.234752 0.448655 1.343536 -0.692447 0.048554 -0.017937 0.004621 0.051967 -0.001640 -0.001059 0.000631 0.002324 -0.020857 -0.007074 0.001467 0.005607 1.899108 2.477308 -0.372812 0.109474 1.723237 0.004134 1.496779 -0.000017 48 H 10.196965 6.857931 14.635045 0.141039 0.924088 0.66690756E+01 0.63787677E+02 1.691220 1.599879 -1.241157 2.300825 0.994682 3.706158 10.912241 0.444933 1.439262 -0.675163 -0.015597 -0.014208 -0.007863 0.022515 -0.000874 0.002309 -0.000695 0.004004 -0.026439 -0.009183 0.002225 0.006957 1.744712 2.088969 0.452057 0.252282 1.710729 0.208471 1.434438 -0.000019 49 H 10.726480 7.811121 15.806705 0.138486 0.965665 0.72452171E+01 0.70225381E+02 1.695194 1.632825 -1.051957 2.384968 0.996879 3.609672 10.442622 0.457935 1.379937 -0.687391 0.000530 0.007018 0.022754 0.023818 -0.007825 0.002975 0.005768 0.001059 0.029573 -0.014393 0.002597 0.011796 1.722117 1.494996 -0.086221 -0.175982 1.470055 0.360211 2.201299 -0.000039 50 H 10.972904 8.210642 14.276592 0.135301 1.037795 0.81581852E+01 0.81672430E+02 1.788765 1.740263 -1.309352 2.258088 0.994155 3.841339 11.392329 0.439498 1.392091 -0.684066 0.005948 0.011258 -0.014907 0.019604 -0.000376 -0.003108 -0.007890 -0.000699 0.000339 -0.008469 -0.000055 0.008524 1.796313 1.512512 0.027711 -0.036879 1.882010 -0.487855 1.994416 0.000018 51 H 11.171507 5.108844 14.364868 0.142725 0.953384 0.68678439E+01 0.65572888E+02 1.669159 1.580078 -1.076548 2.373969 0.997792 3.532989 10.088503 0.470581 1.363226 -0.690649 -0.019109 -0.002703 -0.005146 0.019974 -0.001622 -0.001257 0.006440 -0.006781 -0.026824 -0.011163 0.000715 0.010448 1.714415 2.292443 0.283553 0.310415 1.444207 0.097027 1.406596 -0.000006 52 H -2.477133 5.200074 13.773688 0.146018 1.085698 0.84130717E+01 0.83269152E+02 1.737464 1.688742 -0.831769 2.493388 0.999411 3.327263 9.218351 0.486826 1.271169 -0.713274 0.012415 -0.001443 -0.018281 0.022145 0.002356 -0.006846 0.002672 -0.010742 -0.001614 -0.010773 0.004131 0.006642 1.741526 1.720228 -0.062107 -0.400558 1.436847 0.119171 2.067502 0.000018 53 H -2.704964 4.811562 15.309151 0.135858 1.047756 0.78460165E+01 0.77563638E+02 1.780471 1.689755 -1.318091 2.252412 0.995245 3.766458 10.997306 0.454012 1.364676 -0.689436 0.009601 -0.011315 0.018104 0.023409 -0.001722 0.006286 0.004494 -0.015426 0.018348 -0.013388 0.002720 0.010668 1.816628 1.550326 -0.199356 0.314814 1.811196 -0.533530 2.088362 0.000016 54 H -2.622752 9.140238 19.142457 0.045538 1.158148 0.88738144E+01 0.90600765E+02 1.888893 1.786807 -1.436573 2.167117 0.992600 4.290421 12.793039 0.444640 1.349199 -0.690375 0.031268 -0.030674 0.027361 0.051645 0.004146 0.007619 -0.011095 0.015793 -0.002927 -0.018138 0.005239 0.012900 1.925947 1.936023 -0.393159 0.267101 2.025444 -0.392544 1.816375 -0.000020 55 H 9.310954 10.906627 17.866472 0.134493 0.987272 0.71998240E+01 0.69837896E+02 1.733193 1.636933 -1.119183 2.350721 0.996305 3.687188 10.752169 0.452445 1.395632 -0.683859 -0.023233 -0.000749 0.001319 0.023282 -0.002612 -0.000588 -0.006873 0.012856 -0.018256 -0.011950 0.001926 0.010024 1.793424 2.455591 -0.195030 -0.125831 1.454098 0.003849 1.470581 -0.000007 56 H 10.664559 11.756004 17.810296 0.142747 1.114085 0.86357752E+01 0.86213230E+02 1.777916 1.717444 -0.993934 2.412577 0.998499 3.428730 9.605754 0.479003 1.280841 -0.710440 0.011785 0.017186 0.002266 0.020962 0.005552 0.007825 -0.003438 -0.013373 0.006740 -0.014232 0.006431 0.007801 1.792108 1.649347 0.267387 0.053837 2.289291 0.169726 1.437687 -0.000018 57 H 10.424895 10.565304 16.769713 0.140265 1.188270 0.93706698E+01 0.96450982E+02 1.919047 1.835949 -1.282380 2.275764 0.995043 3.750013 11.026113 0.441152 1.348906 -0.694240 0.010053 -0.010753 -0.018369 0.023540 -0.005524 -0.005120 -0.001775 -0.017768 0.012078 -0.014091 0.005613 0.008478 1.952779 1.619718 -0.105759 -0.064807 1.650641 0.386116 2.587978 -0.000089 58 H 9.067089 9.516166 19.316334 0.149838 0.913802 0.66124584E+01 0.62203450E+02 1.596310 1.532887 -0.793081 2.516065 0.999568 3.312304 9.224682 0.488614 1.332566 -0.698337 -0.022121 0.007816 -0.001558 0.023513 -0.002690 -0.005444 -0.007257 0.014602 -0.006802 -0.013136 0.002410 0.010725 1.633113 2.100789 -0.224289 0.019979 1.457860 -0.062766 1.340689 -0.000014 59 H 10.042445 8.254684 19.177233 0.138719 0.964931 0.72419813E+01 0.69991810E+02 1.674744 1.618224 -1.013723 2.399320 0.997843 3.560666 10.193248 0.467374 1.355974 -0.692325 0.008299 -0.018495 -0.007528 0.021624 -0.006456 -0.009204 0.000074 -0.010920 0.002360 -0.013825 0.003263 0.010562 1.695715 1.440225 0.013157 -0.049708 2.232875 0.201949 1.414044 -0.000045 60 H 10.260553 9.310113 20.362267 0.126943 1.131279 0.88248717E+01 0.90027559E+02 1.872862 1.790865 -1.474508 2.159060 0.996071 4.074565 12.166944 0.440545 1.362851 -0.688250 0.004397 0.001066 0.017043 0.017633 0.003464 -0.002718 -0.003437 0.003257 0.001623 -0.004745 -0.001773 0.006518 1.893487 1.627146 0.060225 0.177069 1.555088 0.151850 2.498226 -0.000044 61 H 7.046017 1.780545 19.613261 0.059337 1.045775 0.77824856E+01 0.76774905E+02 1.765441 1.676633 -1.222484 2.286322 0.993985 3.954840 11.533087 0.458370 1.354532 -0.690764 0.038921 -0.039943 -0.006908 0.056197 -0.008586 0.003203 -0.001392 -0.000846 0.003817 -0.009415 0.000145 0.009270 1.797645 1.897945 -0.501849 -0.189644 1.884624 0.150821 1.610367 -0.000036 62 H 4.358675 4.605510 18.936481 0.145417 0.919387 0.65416070E+01 0.62016903E+02 1.666212 1.570978 -1.043986 2.401824 0.996358 3.528328 10.207495 0.456661 1.414774 -0.680804 -0.013013 0.011320 -0.016464 0.023844 -0.010395 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1.903602 2.596110 0.057141 -0.114589 1.569990 0.065812 1.544705 0.000072 209 H -0.152966 2.645651 6.358527 0.140595 1.004589 0.73525628E+01 0.71101107E+02 1.705351 1.619063 -0.955134 2.432130 0.998332 3.469019 9.829850 0.473749 1.336966 -0.697012 -0.008943 0.017612 0.010647 0.022439 0.000415 -0.004914 0.008225 0.006605 -0.023964 -0.013882 0.004451 0.009431 1.754224 1.628896 -0.321133 -0.159579 2.086758 0.419177 1.547017 0.000003 210 H -0.024530 1.050711 6.412028 0.137550 1.028567 0.78495855E+01 0.77375263E+02 1.744631 1.681111 -1.128630 2.342849 0.996768 3.642960 10.517799 0.460228 1.350136 -0.693362 -0.002117 -0.019374 0.011675 0.022719 0.001075 -0.000132 -0.008371 0.004427 -0.021207 -0.012248 0.005075 0.007173 1.763206 1.535997 0.243433 -0.122092 2.175459 -0.347060 1.578160 0.000043 211 H -0.132268 1.797848 5.002291 0.147809 0.927691 0.69827367E+01 0.67075136E+02 1.652158 1.605532 -1.056616 2.390342 0.996944 3.539522 10.201370 0.460603 1.384342 -0.686686 -0.005578 -0.002399 -0.025037 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0.965551 0.72441439E+01 0.70212379E+02 1.695069 1.632713 -1.051855 2.385039 0.996879 3.609386 10.441602 0.457947 1.379952 -0.687389 0.000521 -0.007022 0.022753 0.023817 0.007827 0.002975 -0.005767 0.001058 0.029561 -0.014392 0.002600 0.011792 1.721986 1.494891 0.086210 -0.175962 1.469953 -0.360165 2.201116 0.000029 218 H 13.669314 15.383158 0.901482 0.135300 1.037835 0.81586311E+01 0.81678354E+02 1.788835 1.740329 -1.309531 2.258006 0.994152 3.841516 11.393113 0.439481 1.392120 -0.684059 0.005940 -0.011264 -0.014900 0.019601 0.000371 -0.003112 0.007889 -0.000708 0.000352 -0.008465 -0.000063 0.008528 1.796383 1.512568 -0.027704 -0.036874 1.882093 0.487882 1.994487 -0.000009 219 H 13.867917 2.755756 0.989758 0.142716 0.953384 0.68678391E+01 0.65572761E+02 1.669153 1.580073 -1.076472 2.374002 0.997792 3.532987 10.088456 0.470584 1.363219 -0.690651 -0.019110 0.002708 -0.005136 0.019972 0.001621 -0.001256 -0.006441 -0.006777 -0.026830 -0.011165 0.000718 0.010447 1.714408 2.292437 -0.283547 0.310408 1.444199 -0.097024 1.406588 -0.000001 220 H 0.219276 2.664526 0.398578 0.145990 1.085853 0.84146119E+01 0.83288143E+02 1.737613 1.688882 -0.831866 2.493311 0.999411 3.327563 9.219366 0.486812 1.271147 -0.713278 0.012417 0.001448 -0.018265 0.022133 -0.002356 -0.006846 -0.002672 -0.010742 -0.001627 -0.010773 0.004130 0.006642 1.741675 1.720374 0.062117 -0.400605 1.436960 -0.119189 2.067691 0.000003 221 H -0.008554 3.053038 1.934041 0.135916 1.047672 0.78453040E+01 0.77555869E+02 1.780471 1.689752 -1.318412 2.252306 0.995241 3.766433 10.997661 0.453977 1.364795 -0.689412 0.009605 0.011322 0.018114 0.023421 0.001722 0.006288 -0.004495 -0.015430 0.018353 -0.013392 0.002721 0.010671 1.816630 1.550323 0.199356 0.314814 1.811198 0.533535 2.088370 0.000028 222 H 0.073658 14.453562 5.767347 0.045522 1.158203 0.88743074E+01 0.90606749E+02 1.888923 1.786833 -1.436515 2.167128 0.992601 4.290504 12.793212 0.444647 1.349164 -0.690382 0.031266 0.030676 0.027353 0.051641 -0.004147 0.007622 0.011093 0.015794 -0.002910 -0.018137 0.005236 0.012901 1.925979 1.936054 0.393170 0.267108 2.025480 0.392556 1.816404 0.000044 223 H 12.007364 12.687173 4.491362 0.134504 0.987226 0.71994125E+01 0.69832960E+02 1.733146 1.636892 -1.119174 2.350735 0.996306 3.687087 10.751829 0.452447 1.395644 -0.683857 -0.023235 0.000750 0.001303 0.023284 0.002611 -0.000590 0.006873 0.012854 -0.018257 -0.011950 0.001927 0.010023 1.793374 2.455514 0.195016 -0.125809 1.454064 -0.003843 1.470543 0.000015 224 H 13.360968 11.837796 4.435186 0.142746 1.114112 0.86360655E+01 0.86216953E+02 1.777951 1.717478 -0.993958 2.412566 0.998499 3.428783 9.605985 0.478996 1.280849 -0.710438 0.011780 -0.017189 0.002251 0.020959 -0.005555 0.007825 0.003440 -0.013374 0.006738 -0.014234 0.006430 0.007803 1.792143 1.649382 -0.267393 0.053836 2.289340 -0.169716 1.437707 0.000049 225 H 13.121305 13.028496 3.394603 0.140316 1.187854 0.93666144E+01 0.96399725E+02 1.918701 1.835637 -1.282154 2.275933 0.995043 3.749341 11.023935 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0.88260094E+01 0.90041361E+02 1.872935 1.790931 -1.474235 2.159141 0.996074 4.074762 12.167369 0.440559 1.362777 -0.688265 0.004402 -0.001067 0.017033 0.017625 -0.003465 -0.002716 0.003429 0.003253 0.001627 -0.004740 -0.001772 0.006512 1.893562 1.627210 -0.060231 0.177087 1.555140 -0.151856 2.498336 -0.000000 229 C 0.618808 10.258584 20.140241 0.306400 22.198521 0.26040023E+03 0.54456144E+04 7.075557 5.575445 0.358083 2.169477 0.998433 23.935237 67.285045 0.654262 0.447661 -1.033632 0.003598 0.007377 -0.062651 0.063187 -0.044544 -0.003008 -0.026365 -0.000695 -0.185053 -0.071042 -0.006395 0.077437 7.894917 6.260989 2.567930 1.243985 6.916345 2.105223 10.507418 -0.000053 230 C 2.262362 12.001380 20.439843 -0.344970 25.739376 0.43236066E+03 0.10179843E+05 7.452246 6.759772 0.131509 2.017854 0.997774 30.813102 89.480063 0.656390 0.396323 -1.074367 -0.057245 -0.055299 0.029835 0.085000 0.058004 -0.017444 -0.026298 0.018386 -0.030953 -0.055571 -0.019210 0.074781 7.723511 7.766970 1.127971 -0.079928 8.235079 0.400999 7.168483 0.000024 231 C 1.159827 10.939659 22.403309 -0.359430 25.922483 0.40981017E+03 0.95309394E+04 7.442612 6.533277 0.142628 2.019220 0.997459 30.925169 89.573619 0.674283 0.390581 -1.077118 0.016256 0.001728 -0.090473 0.091938 0.026788 0.001908 -0.015917 0.018899 0.189501 -0.061594 -0.004003 0.065597 7.864726 6.980441 0.016259 -0.589948 7.085136 0.886628 9.528600 0.000013 232 C -0.757183 12.921538 17.462544 0.302271 22.360719 0.23988011E+03 0.48878020E+04 6.949024 5.235480 0.410700 2.180193 0.999733 23.360118 63.673230 0.701515 0.428499 -1.050727 0.040678 -0.047607 -0.035137 0.071803 -0.010534 0.049072 -0.052559 0.061605 0.118349 -0.076426 -0.016711 0.093138 7.975783 6.220057 0.998026 -1.178241 12.230957 2.708690 5.476336 -0.000057 233 C -1.005230 15.085876 18.497777 -0.349050 26.010012 0.40245111E+03 0.92901872E+04 7.425357 6.469164 0.293161 2.076453 0.997459 30.134423 86.128688 0.680425 0.389955 -1.080716 0.047446 -0.053005 -0.052450 0.088384 -0.031340 -0.032515 0.038938 -0.005038 -0.022945 -0.041530 -0.027321 0.068851 7.999438 7.185773 -1.545567 -1.079078 9.507650 1.777560 7.304889 -0.000036 234 C 0.948537 14.499177 17.055940 -0.358056 25.003790 0.41289690E+03 0.96114152E+04 7.309368 6.621558 0.236627 2.046300 0.998866 30.837211 89.076082 0.660770 0.398208 -1.072965 -0.079231 -0.020851 0.033386 0.088470 0.024563 -0.051250 -0.019774 0.077328 -0.069874 -0.051915 -0.033215 0.085129 7.466882 7.539774 0.830771 -0.531637 8.300873 0.356095 6.559999 -0.000089 235 C 3.235830 10.346668 17.232492 0.293185 22.177847 0.25840949E+03 0.53810863E+04 6.962431 5.472783 0.448999 2.190967 0.999409 23.956830 66.693943 0.676714 0.434650 -1.043708 -0.051059 0.003321 -0.040699 0.065379 -0.041122 -0.031199 0.022833 -0.111693 -0.024591 -0.073854 -0.010656 0.084510 7.722615 11.153172 2.621464 0.896915 5.406632 -0.791662 6.608041 -0.000024 236 C 5.477051 11.038753 17.847747 -0.353391 26.736090 0.42236771E+03 0.98643924E+04 7.583878 6.639921 0.265544 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12.924684 12.278351 -0.354930 24.915113 0.38513475E+03 0.87716374E+04 7.139779 6.281532 0.493975 2.131435 0.999373 29.981544 84.436033 0.699985 0.384193 -1.087417 -0.000697 -0.072181 0.031937 0.078934 -0.010299 -0.013154 -0.040888 -0.085403 -0.074959 -0.053422 -0.019138 0.072560 7.496988 5.971388 0.280624 -0.279587 8.244194 -1.797453 8.275383 0.000090 240 C 2.104068 10.551147 12.457577 -0.359450 26.576322 0.43707693E+03 0.10330942E+05 7.633119 6.814868 0.068796 1.990715 0.998227 31.291211 91.394506 0.650333 0.398463 -1.071664 -0.052828 0.067645 0.032349 0.091723 -0.042764 -0.020966 0.011957 -0.048609 -0.068158 -0.045626 -0.019940 0.065566 7.968700 8.012001 -0.843077 -0.861519 7.483242 0.605356 8.410858 0.000025 241 C 2.011616 7.515412 15.333226 0.302702 22.808466 0.26993388E+03 0.56958604E+04 7.201234 5.675373 0.180966 2.103120 0.998382 24.285746 68.573391 0.648696 0.447469 -1.033761 -0.048965 0.003393 0.049933 0.070017 0.052691 0.039898 0.009855 -0.047847 -0.029342 -0.068347 -0.005900 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0.000006 321 C 14.794996 2.508807 1.187710 -0.352980 24.347611 0.39717632E+03 0.91456305E+04 7.104538 6.429327 0.323130 2.084845 0.997825 30.198363 86.432227 0.681549 0.390282 -1.079615 -0.005198 -0.078712 0.011910 0.079777 0.015337 0.005494 -0.035621 -0.102727 -0.130800 -0.057010 -0.027714 0.084724 7.293207 7.010264 -0.446699 0.677322 8.019903 -0.230805 6.849455 -0.000006 322 C -0.285687 13.813383 5.162792 0.286889 24.067924 0.27606359E+03 0.58532671E+04 7.457337 5.724439 0.220191 2.112964 0.998799 24.431944 68.970037 0.648976 0.445131 -1.035951 0.034613 -0.026379 -0.062262 0.075964 -0.000832 0.038565 -0.048593 -0.083753 0.052871 -0.072291 -0.007630 0.079922 8.472508 13.732172 0.843318 -1.165014 5.807508 1.403926 5.877845 0.000066 323 C 12.970597 12.726496 4.314810 -0.358169 25.449960 0.40338515E+03 0.93721181E+04 7.426083 6.533682 0.036546 1.982560 0.998556 31.093802 90.888149 0.664295 0.396851 -1.069679 0.039922 0.059609 0.042757 0.083518 0.018075 0.013102 0.049051 -0.030141 -0.018829 -0.044612 -0.018539 0.063151 7.834961 8.581218 1.590426 1.045898 7.531892 0.497832 7.391775 0.000071 324 C 12.684161 14.392218 6.050900 -0.356635 26.562971 0.42770929E+03 0.10039031E+05 7.575399 6.721015 0.137793 2.021897 0.997408 30.711238 88.926838 0.658887 0.396052 -1.074990 0.042573 -0.046168 -0.052772 0.082030 -0.006937 -0.043273 0.049147 0.015576 0.025749 -0.061250 -0.009852 0.071102 7.967569 8.594835 -1.052936 -1.331881 7.464309 0.622383 7.843564 0.000037 325 C 9.905237 10.829554 22.777812 -0.100670 46.765718 0.58677657E+03 0.14756697E+05 11.004097 8.097041 0.654485 2.121050 0.999795 32.221338 93.461187 0.581271 0.418997 -1.070649 -0.068192 -0.004734 0.023428 0.072260 0.000310 0.064603 -0.015714 -0.241135 0.236368 -0.176389 0.071520 0.104869 12.839428 23.238533 -0.764427 -3.463029 7.425956 0.757317 7.853795 0.010113 326 C -2.388269 9.281801 22.167907 -0.098026 49.410230 0.61521047E+03 0.15679775E+05 11.493611 8.343652 0.564167 2.089041 0.999833 32.717435 96.012798 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47.488944 0.60141561E+03 0.15198922E+05 11.010436 8.113991 0.673947 2.113070 0.999069 32.825059 95.048467 0.590395 0.410512 -1.077513 -0.083697 -0.031880 0.040680 0.098369 -0.077770 0.119316 0.029989 -0.205172 0.150920 -0.211426 0.096778 0.114649 12.874587 21.026397 4.878366 -4.560276 9.474779 -1.851457 8.122585 0.006595 330 C 6.522651 11.968348 25.054256 -0.077936 50.740795 0.61317749E+03 0.15618962E+05 11.742766 8.350560 0.423989 2.050671 0.999968 32.482127 95.373131 0.563850 0.426458 -1.064045 -0.010030 0.027597 0.072768 0.078469 0.004568 0.055050 -0.089500 0.021151 -0.424297 -0.186011 0.077972 0.108038 14.350220 8.569569 -1.764892 -3.905089 10.691505 7.312257 23.789585 0.004220 331 C 10.598493 14.459854 2.014292 -0.130712 45.414299 0.62474284E+03 0.15914732E+05 10.687200 8.295437 0.905574 2.194162 0.999284 32.566479 94.198999 0.582103 0.413056 -1.077515 -0.015008 0.073732 0.063368 0.098372 0.042160 0.035617 -0.152454 0.176680 -0.043393 -0.213684 0.104922 0.108762 11.872243 7.696900 -1.696833 -1.212999 15.826233 6.090432 12.093595 -0.006283 332 C 5.536338 10.260157 22.395284 -0.107544 48.943729 0.59770874E+03 0.15081462E+05 11.291931 8.131347 0.716082 2.133551 0.999307 32.426326 93.810808 0.585175 0.414827 -1.074732 -0.063298 -0.029255 -0.035495 0.078245 -0.089302 -0.088089 -0.089715 -0.052273 -0.011315 -0.179655 0.073392 0.106263 13.626757 14.694634 6.128803 6.803631 13.515518 5.826911 12.670119 0.004863 333 C 5.938826 7.422609 18.604778 -0.090580 46.141971 0.61120701E+03 0.15516348E+05 10.883836 8.265754 0.704144 2.137611 0.999680 32.189851 93.567511 0.575568 0.419187 -1.071377 -0.057446 0.025332 0.041851 0.075454 0.059358 0.119883 -0.054102 -0.112144 0.013749 -0.178445 0.079204 0.099241 12.471429 16.560862 -3.165938 -6.878234 8.456299 2.115261 12.397126 0.008542 334 C -2.861666 2.964954 17.347518 -0.100384 46.751191 0.58658001E+03 0.14750523E+05 11.001995 8.095772 0.654376 2.121061 0.999795 32.215565 93.440627 0.581307 0.419006 -1.070643 0.068271 -0.004734 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0.013593 340 C 1.837898 6.595254 11.360818 -0.130872 45.412814 0.62475354E+03 0.15915027E+05 10.687150 8.295671 0.905464 2.194165 0.999286 32.565742 94.196054 0.582079 0.413072 -1.077508 0.015008 0.073770 -0.063381 0.098409 -0.042139 0.035551 0.152461 0.176603 -0.043136 -0.213642 0.104863 0.108780 11.871961 7.696999 1.696788 -1.212965 15.825522 -6.089894 12.093361 0.006629 341 C 1.507234 2.395557 17.730046 -0.107644 48.936397 0.59763258E+03 0.15079086E+05 11.291418 8.131225 0.715730 2.133512 0.999311 32.422708 93.799449 0.585135 0.414867 -1.074704 0.063148 -0.029238 0.035585 0.078159 0.089252 -0.088177 0.089729 -0.051777 -0.011947 -0.179666 0.073562 0.106104 13.625948 14.694074 -6.128333 6.803017 13.514746 -5.826218 12.669024 0.005626 342 C 1.104745 15.287209 21.520552 -0.090511 46.139208 0.61116760E+03 0.15515065E+05 10.883332 8.265431 0.704202 2.137637 0.999679 32.188822 93.563022 0.575587 0.419181 -1.071383 0.057531 0.025329 -0.041784 0.075480 -0.059387 0.119891 0.054077 -0.112142 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12.476408 0.000039 457 O 3.816800 0.141563 2.790850 -0.495440 38.578962 0.59197963E+03 0.14588920E+05 9.155130 7.668064 0.091813 2.095426 0.993993 27.240742 72.682640 0.667258 0.372474 -1.127677 0.053967 0.018000 -0.060766 0.083240 -0.025241 -0.041972 -0.065133 0.069612 -0.041285 -0.101788 0.035933 0.065856 10.205206 13.220815 2.550256 -4.481300 7.829998 -1.870100 9.564805 0.000164 458 O 1.902485 -0.029885 4.847675 -0.497537 39.227709 0.61528584E+03 0.15310117E+05 9.265855 7.836435 0.015469 2.068932 0.993942 27.407131 73.475754 0.657678 0.374276 -1.126336 0.029310 0.067560 0.031516 0.080104 0.047803 0.025179 -0.004518 -0.142061 0.106309 -0.107841 0.039626 0.068216 10.164682 7.502290 1.509502 0.499015 14.411927 3.744346 8.579829 0.000154 459 O 0.958648 15.062282 2.180678 -0.502947 34.994648 0.55574099E+03 0.13472743E+05 8.521619 7.379742 0.236535 2.133678 0.996613 27.232937 71.919099 0.687514 0.367486 -1.132198 -0.004862 0.085353 -0.022284 0.088348 -0.052657 -0.015180 -0.017346 -0.160255 0.122733 -0.118733 0.039205 0.079529 9.246135 8.091280 -3.112484 1.867985 11.635613 -2.956624 8.011513 0.000165 460 O 0.524283 13.221966 4.395329 -0.505063 37.723992 0.57847230E+03 0.14157099E+05 8.966649 7.522670 0.062140 2.074083 0.995431 27.479084 72.779252 0.682216 0.366854 -1.133324 -0.049644 0.047696 0.045982 0.082787 -0.076780 -0.069425 -0.019751 -0.010905 0.019834 -0.115696 0.024254 0.091441 9.856797 13.930354 -2.374238 -3.776851 7.856969 1.086343 7.783068 0.000146 461 Cu 6.889846 11.018305 23.473051 0.320528 108.702718 0.16414677E+04 0.50734563E+05 19.347584 14.028329 1.069161 2.114802 0.999164 54.037956 147.116666 0.440782 0.449584 -1.106960 0.118174 -0.026412 -0.018014 0.122422 0.000401 -0.004623 -0.158869 -0.199097 -0.038913 -0.123534 -0.092673 0.216206 23.831753 25.988757 2.434667 0.748945 19.091210 10.283275 26.415293 0.083256 462 Cu -3.379434 10.886179 22.343389 0.318247 111.444475 0.17616803E+04 0.55291993E+05 19.584333 14.495671 1.108496 2.124628 0.999193 54.130409 147.379281 0.436305 0.447281 -1.110963 0.058118 0.107188 -0.016180 0.122999 0.008891 0.072798 -0.016421 0.003080 0.568958 -0.118260 -0.089657 0.207917 23.646114 31.438633 -2.773455 -2.486744 26.684311 2.963546 12.815399 0.121153 463 Cu -0.490964 6.869728 22.655296 0.428891 103.775247 0.15331195E+04 0.46607228E+05 19.017341 13.707007 0.925278 2.093585 0.998999 51.559107 139.440551 0.438418 0.459558 -1.100347 0.014884 0.099200 -0.074829 0.125146 0.039925 0.047546 0.076803 -0.037845 0.165575 -0.071801 -0.056455 0.128255 23.950734 20.545009 -1.258552 -3.654172 32.559232 -10.422927 18.747960 0.129784 464 Cu 11.045402 12.838488 1.140362 0.439279 101.048386 0.15168123E+04 0.45826510E+05 18.497910 13.497313 1.177294 2.171050 0.999644 50.755918 135.276482 0.450119 0.450396 -1.109808 0.051331 -0.115227 -0.035428 0.131024 0.018333 0.054781 0.017049 0.162688 -0.099681 -0.072458 -0.048239 0.120698 22.908095 12.837744 -0.726007 -5.358668 22.767789 0.453107 33.118752 -0.125211 465 Cu 10.154033 0.876903 4.182932 0.292784 110.448925 0.17884423E+04 0.56287441E+05 19.322568 14.524447 1.240477 2.156828 0.999803 54.494492 148.090044 0.439961 0.442339 -1.115171 0.020554 -0.067146 -0.097933 0.120507 -0.108932 0.078860 -0.107283 -0.084612 -0.002637 -0.116917 -0.086913 0.203830 22.843744 24.735656 6.806283 -5.748730 22.806761 3.765510 20.988815 -0.057191 466 Cu 3.861993 8.239584 20.726873 0.412629 101.699304 0.16467497E+04 0.50778798E+05 18.578927 14.099811 1.089215 2.138432 0.999652 51.610434 138.909338 0.438754 0.452721 -1.108518 0.105192 0.073493 -0.025380 0.130808 -0.074715 0.047997 -0.080281 -0.003328 0.007095 -0.088052 -0.048296 0.136348 22.042134 30.233081 4.196529 -5.024632 17.760358 3.075077 18.132962 0.091003 467 Cu 0.153726 3.153705 16.652279 0.321637 108.575599 0.16392668E+04 0.50649042E+05 19.333757 14.019363 1.069330 2.115134 0.999162 54.002794 146.990754 0.440906 0.449612 -1.106954 -0.118502 -0.026415 0.018450 0.122805 -0.000579 -0.004645 0.158130 -0.198382 -0.036388 -0.122521 -0.092745 0.215266 23.813780 25.970702 -2.432849 0.748753 19.077083 -10.273903 26.393554 0.113872 468 Cu 10.423005 3.021579 17.781941 0.318129 111.447580 0.17617707E+04 0.55295775E+05 19.585127 14.496368 1.108448 2.124604 0.999193 54.130617 147.383160 0.436278 0.447301 -1.110946 -0.058184 0.107258 0.016270 0.123103 -0.008829 0.072765 0.016396 0.003165 0.568729 -0.118139 -0.089695 0.207834 23.646984 31.438565 2.773892 -2.486432 26.686378 -2.963855 12.816007 0.124605 469 Cu 7.534535 14.734328 17.470034 0.428792 103.792893 0.15333852E+04 0.46617656E+05 19.020000 13.708605 0.924763 2.093416 0.998998 51.561393 139.453455 0.438370 0.459586 -1.100323 -0.014848 0.099139 0.074921 0.125149 -0.039928 0.047540 -0.076796 -0.037898 0.165417 -0.071787 -0.056444 0.128231 23.954493 20.547445 1.258677 -3.654704 32.565165 10.425088 18.750870 0.131560 470 Cu 1.390988 4.973888 12.234748 0.440356 100.930938 0.15148510E+04 0.45751268E+05 18.482921 13.487684 1.178533 2.171687 0.999642 50.729357 135.170645 0.450336 0.450335 -1.109874 -0.051272 -0.114787 0.035438 0.130617 -0.018603 0.054744 -0.016675 0.162572 -0.099132 -0.072122 -0.048474 0.120597 22.888079 12.827989 0.725490 -5.353076 22.748810 -0.452626 33.087439 0.149857 471 Cu 2.282357 8.741503 9.192178 0.293148 110.413300 0.17877791E+04 0.56260992E+05 19.318383 14.521615 1.240552 2.156936 0.999803 54.485369 148.054832 0.440013 0.442331 -1.115184 -0.020522 -0.067252 0.097806 0.120457 0.108843 0.078843 0.107258 -0.084712 -0.002572 -0.116873 -0.086882 0.203755 22.838577 24.731156 -6.804396 -5.748484 22.799926 -3.763362 20.984651 0.074143 472 Cu 3.181579 0.374984 19.398457 0.412735 101.679778 0.16464020E+04 0.50765348E+05 18.576844 14.098476 1.089405 2.138538 0.999652 51.604873 138.890226 0.438768 0.452730 -1.108513 -0.105159 0.073435 0.025570 0.130786 0.074576 0.048059 0.080080 -0.003446 0.006974 -0.087758 -0.048398 0.136156 22.039438 30.229533 -4.195510 -5.024751 17.757913 -3.074166 18.130869 0.098585 473 Cu 2.850135 4.710895 3.277169 0.320381 108.720211 0.16417711E+04 0.50746488E+05 19.349733 14.029778 1.068708 2.114631 0.999165 54.042177 147.133775 0.440750 0.449594 -1.106950 -0.118136 0.026295 0.018168 0.122383 0.000422 -0.004683 -0.159149 -0.198706 -0.037317 -0.123595 -0.092737 0.216332 23.834418 25.994173 2.436203 0.750475 19.093301 10.283746 26.415781 0.069754 474 Cu 13.119415 4.843021 4.406831 0.317527 111.525166 0.17631358E+04 0.55349947E+05 19.594016 14.502114 1.107774 2.124240 0.999196 54.149713 147.455568 0.436181 0.447310 -1.110929 -0.058241 -0.107130 0.016239 0.123015 0.008884 0.072781 -0.016466 0.003347 0.569301 -0.118249 -0.089776 0.208025 23.658622 31.455784 -2.775937 -2.487919 26.698894 2.965271 12.821188 -0.095772 475 Cu 10.230945 8.859472 4.094924 0.428247 103.868691 0.15345619E+04 0.46662920E+05 19.029131 13.714039 0.924255 2.093110 0.999000 51.578666 139.519657 0.438269 0.459597 -1.100303 -0.015234 -0.099083 0.074864 0.125117 0.039758 0.047859 0.076930 -0.038484 0.165824 -0.071810 -0.056743 0.128553 23.967325 20.558822 -1.258457 -3.657567 32.582777 -10.431919 18.760375 -0.106634 476 Cu -1.305421 2.890712 25.609858 0.440636 100.907101 0.15143855E+04 0.45733336E+05 18.479623 13.485226 1.178908 2.171856 0.999642 50.723594 135.146096 0.450400 0.450310 -1.109898 -0.051254 0.114737 0.035520 0.130588 0.018647 0.054786 0.016573 0.162531 -0.099593 -0.071991 -0.048665 0.120656 22.884029 12.825762 -0.725761 -5.352335 22.744008 0.453980 33.082317 0.146880 477 Cu -0.414052 14.852297 22.567288 0.292996 110.418405 0.17879371E+04 0.56267166E+05 19.318830 14.522175 1.240832 2.156999 0.999803 54.487871 148.062835 0.440008 0.442326 -1.115188 -0.020522 0.067164 0.097992 0.120560 -0.108947 0.078931 -0.107404 -0.084606 -0.002789 -0.116904 -0.087066 0.203970 22.838802 24.730841 6.804592 -5.747486 22.800968 3.763947 20.984598 0.077848 478 Cu 5.877988 7.489616 6.023347 0.411387 101.835422 0.16493014E+04 0.50878314E+05 18.595431 14.111134 1.088110 2.137788 0.999654 51.645630 139.042727 0.438549 0.452746 -1.108477 -0.105159 -0.073659 0.025165 0.130833 -0.075074 0.048095 -0.080608 -0.002724 0.007149 -0.088618 -0.048228 0.136847 22.062841 30.264489 4.201678 -5.030185 17.775730 3.077390 18.148303 0.045136 479 Cu 9.586255 12.575495 10.097941 0.321697 108.572029 0.16392131E+04 0.50646844E+05 19.333111 14.018949 1.069427 2.115171 0.999162 54.002681 146.988506 0.440923 0.449600 -1.106964 0.118464 0.026357 -0.018503 0.122763 -0.000554 -0.004666 0.158208 -0.198443 -0.036339 -0.122583 -0.092776 0.215359 23.812898 25.969807 -2.432948 0.748991 19.076458 -10.273420 26.392427 0.109038 480 Cu -0.683024 12.707621 8.968279 0.318300 111.433500 0.17615214E+04 0.55285488E+05 19.582749 14.494745 1.108791 2.124736 0.999192 54.128947 147.370939 0.436333 0.447265 -1.110979 0.058140 -0.107150 -0.016366 0.123001 -0.008936 0.072851 0.016432 0.003124 0.569406 -0.118374 -0.089705 0.208079 23.644025 31.434782 2.773297 -2.486065 26.682809 -2.963332 12.814483 0.122344 481 Cu 2.205446 0.994872 9.280186 0.428961 103.777468 0.15331177E+04 0.46607216E+05 19.017747 13.707073 0.924926 2.093500 0.998997 51.558520 139.439574 0.438413 0.459563 -1.100343 0.014879 -0.099081 -0.074974 0.125138 -0.039938 0.047644 -0.076875 -0.037977 0.165597 -0.071840 -0.056545 0.128385 23.951561 20.545391 1.258190 -3.654458 32.560715 10.423659 18.748578 0.129854 482 Cu 8.348993 10.755312 14.515472 0.440413 100.917465 0.15146096E+04 0.45742410E+05 18.482114 13.487184 1.178244 2.171641 0.999642 50.723635 135.155519 0.450313 0.450374 -1.109844 0.051303 0.114612 -0.035652 0.130533 -0.018620 0.054612 -0.016414 0.161880 -0.099101 -0.071634 -0.048561 0.120195 22.887039 12.827400 0.725378 -5.352676 22.747963 -0.452295 33.085754 0.151540 483 Cu 7.457624 6.987697 17.558042 0.292962 110.421983 0.17879985E+04 0.56269783E+05 19.319570 14.522675 1.240619 2.156927 0.999803 54.487946 148.065700 0.439988 0.442341 -1.115174 0.020591 0.067195 -0.097925 0.120535 0.108890 0.078809 0.107312 -0.084670 -0.002678 -0.116875 -0.086930 0.203805 22.839744 24.731710 -6.804883 -5.747968 22.801907 -3.763932 20.985616 0.079149 484 Cu 6.558402 15.354216 7.351763 0.412354 101.715924 0.16471090E+04 0.50792863E+05 18.581156 14.101576 1.089020 2.138340 0.999652 51.614713 138.926873 0.438714 0.452735 -1.108504 0.105221 -0.073480 -0.025568 0.130860 0.074689 0.048139 0.080290 -0.003381 0.006875 -0.087961 -0.048465 0.136426 22.044685 30.237157 -4.196298 -5.026321 17.761914 -3.074840 18.134982 0.079825 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.083621 The total net atomic charge of the unit cell is 0.000006 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= 100451 The rms potential error without charges in kcal/mol is= 4.97610 The rms potential error with partial charges in kcal/mol is= 1.00599 The RRMSE value at monopole order= 0.20217 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99452 The RRMSE value at monopole order with cloud penetration is= 0.19986 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23609 The RRMSE value at dipole order= 0.04744 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24061 The RRMSE value at dipole order with cloud penetration= 0.04835 ****************************************************** 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.