92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.599000 0.000000 0.000000 }, { 3.560933 12.883961 0.000000 }, { -4.799614 0.000027 13.649008 }] Cu 4.175599 12.645614 3.095322 0.559706 Cu 7.194570 6.203648 10.553686 0.561308 H 7.231832 8.682505 2.055541 0.151481 H 4.244931 10.590639 11.792743 0.143863 H 8.264109 6.596592 2.080109 0.194910 H 9.415610 7.005012 1.182004 0.374389 H 8.694436 6.024541 0.472256 0.215028 H 3.167067 12.591520 12.565277 0.186201 H 2.032518 11.897073 11.768175 0.184924 H 1.771352 12.396973 13.214970 0.166159 H 2.521807 10.916595 7.599768 0.147058 H 8.777825 8.167155 6.084728 0.154491 H 2.078714 9.664279 9.955586 0.165767 H 0.566901 9.414330 10.201269 0.174030 H 1.077107 10.847026 9.898261 0.190827 H 9.841758 9.970904 3.548742 0.146847 H 9.373277 8.508575 3.769856 0.196260 H 1.279077 8.816502 3.554202 0.158053 H 0.651786 2.240544 11.593467 0.152405 H 7.264048 4.148639 1.856265 0.142124 H 1.684064 0.154630 11.568899 0.195739 H 2.835549 0.563054 12.467004 0.376791 H 5.675296 12.466547 13.176752 0.215738 H 6.186197 6.149517 1.083731 0.185084 H 5.051634 5.455073 1.880833 0.183459 H 4.790492 5.954968 0.434038 0.165893 H 5.540853 4.474612 6.049240 0.146764 H 2.197846 1.725177 7.564280 0.154388 H 5.097800 3.222286 3.693422 0.165451 H 3.585990 2.972337 3.447739 0.173891 H 4.096192 4.405034 3.750747 0.190724 H 3.261737 3.528937 10.100266 0.146112 H 2.793260 2.066607 9.879152 0.195856 H 4.298056 2.374534 10.094806 0.158590 C 6.199095 11.002906 1.501391 0.347528 C 7.183153 10.152563 0.709748 0.017856 C 7.572991 8.993007 1.274817 -0.196948 C 8.467096 8.129781 0.575988 0.238407 C 4.164009 8.606512 13.002045 -0.027628 C 3.788105 9.920675 12.513411 -0.183644 C 2.849504 10.657639 13.190401 0.140779 C 5.051767 7.859240 12.278648 0.291451 C 8.890994 6.815618 1.102840 -0.823856 C 2.452297 12.033645 12.641711 -0.525121 C 2.501592 10.822537 5.074701 0.325076 C 1.607871 10.159015 6.005564 0.007434 C 1.838313 10.332951 7.378654 -0.174493 C 1.039172 9.699062 8.312246 0.196776 C -0.025601 8.902832 7.771745 -0.020949 C 9.432521 8.670918 6.417764 -0.161090 C 0.687066 9.327999 5.552416 0.157279 C -0.851124 8.104029 8.710797 0.363216 C 1.125644 9.907785 9.709904 -0.538844 C 10.009721 9.057432 3.977321 -0.512290 C -0.380960 4.560946 12.147617 0.347351 C 0.603085 3.710606 12.939260 0.017414 C 0.992931 2.551049 12.374191 -0.198148 C 1.887025 1.687825 13.073020 0.240105 C 7.183145 2.164507 0.646963 -0.030056 C 6.807233 3.478672 1.135597 -0.179817 C 5.868643 4.215633 0.458607 0.138969 C 8.070891 1.417238 1.370360 0.291216 C 2.310932 0.373660 12.546168 -0.828346 C 5.471428 5.591641 1.007297 -0.521527 C 5.520597 4.380564 8.574307 0.325454 C 4.626890 3.717038 7.643444 0.006723 C 4.857355 3.890969 6.270354 -0.174092 C 4.058230 3.257076 5.336762 0.197103 C 2.993448 2.460848 5.877263 -0.020533 C 2.852548 2.228940 7.231244 -0.162823 C 3.706078 2.886023 8.096592 0.158819 C 2.167941 1.662041 4.938211 0.361346 C 4.144726 3.465793 3.939104 -0.538181 C 3.429707 2.615463 9.671687 -0.511572 N 5.486876 11.551764 2.066460 -0.375982 N 5.859914 7.171236 11.680821 -0.403370 N 3.148913 11.428082 4.310357 -0.382009 N 8.125452 7.519098 9.363219 -0.384749 N -1.093170 5.109802 11.582548 -0.375633 N 8.879028 0.729236 1.968187 -0.402226 N 6.167904 4.986111 9.338651 -0.382301 N 1.545528 1.077108 4.285789 -0.382595 B -0.406793 0.785939 8.923721 1.136164 B 6.173209 7.227911 4.725287 1.140175 F 3.940169 12.832444 9.524278 -0.517402 F -0.201363 0.626175 7.569740 -0.516023 F 0.110653 1.963534 9.308623 -0.499686 F -1.610356 0.494762 9.294974 -0.489204 F 6.959247 6.390453 4.124730 -0.517972 F 6.378616 7.068153 6.079268 -0.516736 F 6.690661 8.405505 4.340385 -0.501118 F 4.969652 6.936733 4.354034 -0.489990 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 4.175599 12.645614 3.095322 0.559706 107.611295 0.14693363E+04 0.44029115E+05 19.338161 13.446905 0.798928 2.087220 0.997143 48.357506 128.246484 0.442928 0.461482 -1.103370 -0.029131 -0.004660 0.026035 0.039346 -0.035837 0.011923 -0.003489 0.009699 0.023238 -0.040621 0.003891 0.036730 25.351241 27.642591 -2.206469 -0.123316 24.001432 0.120449 24.409702 0.000202 2 Cu 7.194570 6.203648 10.553686 0.561308 107.396863 0.14655789E+04 0.43885756E+05 19.310257 13.427033 0.802337 2.088638 0.997115 48.305765 128.039001 0.443414 0.461299 -1.103547 -0.029173 -0.004207 -0.026615 0.039713 -0.035436 -0.012385 0.002882 0.009577 0.022481 -0.040282 0.003847 0.036435 25.315385 27.602281 -2.203540 0.120793 23.971416 -0.117705 24.372458 0.000201 3 H 7.231832 8.682505 2.055541 0.151481 0.887844 0.60799188E+01 0.56459782E+02 1.596531 1.495542 -1.180753 2.343845 0.997464 3.426258 9.733950 0.478117 1.379528 -0.686750 -0.013195 -0.012810 0.030147 0.035314 -0.001833 -0.002396 -0.002867 -0.000806 -0.013546 -0.006513 0.002276 0.004236 1.651474 1.409196 0.055613 -0.258295 1.531522 -0.284636 2.013705 0.000001 4 H 4.244931 10.590639 11.792743 0.143863 1.594789 0.12950113E+02 0.14199926E+03 2.175867 2.040737 -1.286339 2.252174 0.993553 3.850817 11.033032 0.463193 1.205956 -0.726643 0.010557 0.047484 -0.023154 0.053873 -0.003492 -0.013318 -0.013284 -0.004164 -0.017729 -0.022291 0.006259 0.016032 2.241660 1.977637 0.254839 -0.337302 2.433122 -0.485469 2.314221 -0.000002 5 H 8.264109 6.596592 2.080109 0.194910 1.251538 0.96500199E+01 0.98553137E+02 1.869593 1.770174 -1.186125 2.306464 0.997369 3.547842 9.889021 0.492526 1.217685 -0.723110 -0.010014 0.002452 0.014756 0.018001 0.000529 -0.012779 -0.006046 0.012297 0.002749 -0.012950 -0.004146 0.017096 1.925937 1.783056 0.211790 -0.404539 1.717262 -0.195125 2.277494 -0.000006 6 H 9.415610 7.005012 1.182004 0.374389 0.286335 0.14765559E+01 0.96352850E+01 0.771673 0.755590 -1.270234 2.466142 0.999977 1.927202 4.604734 0.647348 1.449952 -0.677575 0.006447 0.005445 0.000591 0.008460 0.002065 0.001786 0.001074 0.006884 -0.008895 -0.003677 -0.002273 0.005950 0.780683 0.838365 0.045891 0.023576 0.776433 -0.000214 0.727252 -0.000000 7 H 8.694436 6.024541 0.472256 0.215028 0.976751 0.70257028E+01 0.66342563E+02 1.605570 1.533634 -1.006479 2.443030 0.999092 3.002352 8.072390 0.516676 1.255408 -0.716922 -0.001724 -0.001570 0.002286 0.003265 0.003267 0.012073 0.008140 -0.004305 -0.009477 -0.014933 -0.000754 0.015686 1.644362 1.367904 0.185022 0.030739 2.015828 0.378773 1.549352 -0.000003 8 H 3.167067 12.591520 12.565277 0.186201 0.762770 0.50961399E+01 0.45325970E+02 1.462242 1.381045 -0.950501 2.470314 0.999269 3.154706 8.799534 0.490676 1.403478 -0.683127 0.009848 0.010084 -0.003686 0.014569 -0.000507 0.002784 -0.003280 -0.004160 -0.011445 -0.006056 0.000479 0.005577 1.508398 1.701223 0.459163 -0.055623 1.631451 -0.063139 1.192519 -0.000003 9 H 2.032518 11.897073 11.768175 0.184924 0.942402 0.67059879E+01 0.63103390E+02 1.608701 1.524859 -1.093318 2.390956 0.997611 3.223698 8.886191 0.500597 1.300254 -0.704883 -0.006386 -0.000810 -0.013040 0.014542 0.000704 0.004125 0.001723 0.000864 -0.002221 -0.004358 -0.000435 0.004793 1.655174 1.444064 0.057193 0.373092 1.376164 0.100409 2.145295 -0.000003 10 H 1.771352 12.396973 13.214970 0.166159 0.931740 0.66134570E+01 0.60981240E+02 1.496804 1.438334 -0.854077 2.484981 0.999803 3.011624 7.777878 0.566260 1.173065 -0.735541 -0.011130 0.004372 0.003792 0.012544 -0.002790 -0.002117 -0.001944 0.001777 -0.015184 -0.006410 0.000917 0.005493 1.521011 1.597225 -0.199213 -0.343415 1.386116 0.131865 1.579692 -0.000004 11 H 2.521807 10.916595 7.599768 0.147058 1.086736 0.79184950E+01 0.78028203E+02 1.796390 1.686432 -1.118965 2.376637 0.996760 3.438080 9.843171 0.461499 1.346873 -0.695534 0.028422 0.025640 0.008228 0.039153 0.007437 -0.000989 -0.000253 0.011787 0.013495 -0.011741 0.004175 0.007567 1.843933 1.924062 0.547141 0.170146 1.913701 0.202769 1.694036 -0.000004 12 H 8.777825 8.167155 6.084728 0.154491 0.914385 0.62062169E+01 0.57644545E+02 1.604084 1.494354 -1.145309 2.374111 0.997765 3.282830 9.178340 0.488724 1.349308 -0.693978 -0.026301 -0.018856 -0.018102 0.037080 0.004843 -0.000992 0.003266 -0.002802 0.018374 -0.008632 0.001263 0.007369 1.657895 1.855098 0.456309 0.263212 1.538453 0.175265 1.580136 0.000000 13 H 2.078714 9.664279 9.955586 0.165767 1.121988 0.86208066E+01 0.85617901E+02 1.751220 1.686004 -0.915687 2.445184 0.999412 3.351239 9.219811 0.498757 1.236519 -0.720142 0.013186 -0.000864 -0.010378 0.016803 -0.002237 -0.006721 -0.000453 0.014483 -0.020675 -0.009409 -0.003784 0.013192 1.775552 2.157555 -0.156170 0.411939 1.444869 -0.053313 1.724232 -0.000002 14 H 0.566901 9.414330 10.201269 0.174030 0.825927 0.55965906E+01 0.49650748E+02 1.397727 1.337872 -0.823413 2.517598 0.999981 2.875007 7.358030 0.575661 1.199325 -0.729193 -0.009837 -0.007294 0.008142 0.014706 -0.001696 -0.002950 -0.000567 -0.005351 0.018649 -0.006956 0.000050 0.006906 1.418020 1.451638 0.292027 -0.201084 1.374786 -0.183521 1.427635 -0.000004 15 H 1.077107 10.847026 9.898261 0.190827 0.910162 0.64522983E+01 0.59745456E+02 1.538022 1.471851 -0.918967 2.479364 0.999339 3.035683 8.127021 0.525377 1.259054 -0.715196 0.000023 0.017363 -0.007020 0.018729 -0.000230 -0.003924 -0.001322 -0.007395 -0.002530 -0.006259 0.001708 0.004551 1.563905 1.244386 0.032163 0.038957 2.020056 0.256707 1.427273 -0.000004 16 H 9.841758 9.970904 3.548742 0.146847 1.297552 0.10613476E+02 0.11012532E+03 1.861211 1.818175 -0.996263 2.375399 0.999797 3.529034 9.661295 0.505396 1.168006 -0.736498 -0.001567 0.010517 -0.001833 0.010790 0.000015 0.000191 -0.001986 -0.018285 -0.015137 -0.006646 -0.005252 0.011898 1.865115 1.585586 -0.117047 0.171663 2.201763 -0.355304 1.807995 -0.000007 17 H 9.373277 8.508575 3.769856 0.196260 0.702411 0.45298369E+01 0.38836673E+02 1.346402 1.275593 -0.942620 2.490368 0.999902 2.895514 7.743588 0.530363 1.347017 -0.695210 -0.015320 -0.014151 -0.003207 0.021101 -0.000862 -0.000156 0.001375 -0.003172 0.022643 -0.005582 -0.002162 0.007744 1.381180 1.523640 0.348857 0.176903 1.349756 0.135030 1.270145 -0.000003 18 H 1.279077 8.816502 3.554202 0.158053 1.084151 0.82414457E+01 0.80036982E+02 1.636287 1.591606 -0.872156 2.456299 0.999792 3.181635 8.346069 0.547167 1.152653 -0.741118 0.012058 -0.002379 -0.004243 0.013002 0.001085 -0.002345 0.004250 0.013869 -0.001354 -0.009113 0.001287 0.007826 1.644116 1.994254 -0.179067 -0.248662 1.406684 0.130109 1.531411 -0.000007 19 H 0.651786 2.240544 11.593467 0.152405 0.883664 0.60450710E+01 0.56060463E+02 1.592293 1.491860 -1.173173 2.347894 0.997616 3.418473 9.708052 0.478371 1.380657 -0.686550 -0.012975 -0.012564 -0.030090 0.035094 -0.001833 0.002573 0.002813 -0.000924 -0.013654 -0.006609 0.002364 0.004245 1.646952 1.405778 0.055424 0.257173 1.527522 0.283412 2.007557 0.000002 20 H 7.264048 4.148639 1.856265 0.142124 1.598411 0.12982619E+02 0.14239933E+03 2.175850 2.040659 -1.266089 2.258916 0.993762 3.856805 11.040326 0.464248 1.202846 -0.727345 0.010715 0.048102 0.023615 0.054647 -0.003376 0.013421 0.013333 -0.004016 -0.017430 -0.022311 0.006125 0.016186 2.241656 1.977632 0.254994 0.337400 2.433140 0.485565 2.314195 -0.000005 21 H 1.684064 0.154630 11.568899 0.195739 1.247073 0.96088698E+01 0.98039304E+02 1.865913 1.767010 -1.183541 2.308006 0.997352 3.543251 9.875201 0.492653 1.218532 -0.722902 -0.010032 0.002508 -0.014607 0.017896 0.000453 0.012604 0.005997 0.012147 0.003326 -0.012805 -0.004080 0.016885 1.921999 1.779560 0.211099 0.402784 1.714272 0.194238 2.272165 -0.000005 22 H 2.835549 0.563054 12.467004 0.376791 0.284814 0.14667766E+01 0.95570531E+01 0.769455 0.753507 -1.270014 2.467508 0.999975 1.921050 4.588883 0.647596 1.451582 -0.677281 0.006298 0.005446 -0.000689 0.008354 0.001962 -0.001759 -0.001157 0.006907 -0.008477 -0.003669 -0.002178 0.005847 0.778407 0.835595 0.045521 -0.023423 0.774261 0.000232 0.725364 -0.000002 23 H 5.675296 12.466547 13.176752 0.215738 0.973636 0.70003494E+01 0.66055057E+02 1.603379 1.531883 -1.010114 2.442112 0.998990 2.998561 8.063896 0.516366 1.257079 -0.716558 -0.001489 -0.001417 -0.002510 0.003245 0.003217 -0.012311 -0.008228 -0.004197 -0.010144 -0.015267 -0.000599 0.015866 1.641960 1.366524 0.184408 -0.030437 2.012200 -0.377246 1.547156 -0.000005 24 H 6.186197 6.149517 1.083731 0.185084 0.764492 0.51078525E+01 0.45439392E+02 1.462226 1.380877 -0.941618 2.472392 0.999307 3.154979 8.790549 0.491823 1.399919 -0.683814 0.010240 0.010319 0.003730 0.015008 -0.000501 -0.002607 0.003334 -0.004018 -0.011128 -0.005889 0.000392 0.005497 1.508434 1.701783 0.459576 0.055835 1.631303 0.063231 1.192217 -0.000003 25 H 5.051634 5.455073 1.880833 0.183459 0.945546 0.67298939E+01 0.63349807E+02 1.608381 1.524450 -1.077769 2.396068 0.997566 3.226564 8.879608 0.502481 1.294939 -0.705994 -0.006633 -0.000637 0.013863 0.015381 0.000774 -0.004096 -0.001809 0.000931 -0.002334 -0.004349 -0.000497 0.004845 1.654865 1.443562 0.057254 -0.373167 1.375672 -0.100719 2.145362 -0.000002 26 H 4.790492 5.954968 0.434038 0.165893 0.935508 0.66481571E+01 0.61397931E+02 1.502687 1.443597 -0.869102 2.478570 0.999766 3.017423 7.805841 0.564198 1.175499 -0.734963 -0.011162 0.004192 -0.003762 0.012503 -0.002837 0.002122 0.001965 0.001608 -0.014883 -0.006359 0.000902 0.005458 1.527135 1.603949 -0.200739 0.345857 1.391357 -0.132825 1.586100 -0.000003 27 H 5.540853 4.474612 6.049240 0.146764 1.087212 0.79243002E+01 0.78110756E+02 1.798244 1.688141 -1.124033 2.375177 0.996616 3.438687 9.851054 0.460753 1.348614 -0.695211 0.028599 0.025855 -0.008015 0.039378 0.007242 0.001087 0.000244 0.011802 0.013980 -0.011675 0.004238 0.007438 1.845837 1.926041 0.547842 -0.170290 1.915593 -0.202935 1.695879 -0.000002 28 H 2.197846 1.725177 7.564280 0.154388 0.909667 0.61641680E+01 0.57112941E+02 1.593275 1.485235 -1.119017 2.384765 0.998056 3.270759 9.110467 0.492605 1.341983 -0.695457 -0.026332 -0.018910 0.018280 0.037217 0.004990 0.000981 -0.003239 -0.002738 0.017915 -0.008687 0.001449 0.007238 1.646242 1.841059 0.450911 -0.260000 1.528054 -0.173108 1.569614 -0.000002 29 H 5.097800 3.222286 3.693422 0.165451 1.124309 0.86433203E+01 0.85900174E+02 1.753827 1.688345 -0.918506 2.443490 0.999383 3.355011 9.234286 0.498333 1.236725 -0.720090 0.013263 -0.000882 0.010321 0.016829 -0.002205 0.006744 0.000433 0.014437 -0.020987 -0.009493 -0.003724 0.013217 1.778250 2.161294 -0.156536 -0.412995 1.446655 0.053434 1.726801 -0.000004 30 H 3.585990 2.972337 3.447739 0.173891 0.826669 0.56031856E+01 0.49727916E+02 1.399089 1.339082 -0.825663 2.516856 0.999983 2.876401 7.364925 0.575083 1.200081 -0.729020 -0.009745 -0.007057 -0.007909 0.014398 -0.001743 0.003020 0.000597 -0.005511 0.018364 -0.007037 0.000190 0.006846 1.419423 1.453199 0.292568 0.201489 1.376068 0.183841 1.429002 -0.000004 31 H 4.096192 4.405034 3.750747 0.190724 0.910791 0.64569680E+01 0.59792226E+02 1.537843 1.471667 -0.915429 2.480563 0.999342 3.036281 8.125628 0.525858 1.257830 -0.715458 -0.000092 0.017373 0.007003 0.018732 -0.000146 0.003938 0.001415 -0.007397 -0.002722 -0.006274 0.001618 0.004655 1.563707 1.244179 0.032058 -0.038924 2.019976 -0.256633 1.426967 -0.000004 32 H 3.261737 3.528937 10.100266 0.146112 1.300451 0.10642058E+02 0.11048826E+03 1.863479 1.820176 -0.995019 2.375612 0.999815 3.532910 9.672556 0.505339 1.167435 -0.736641 -0.001500 0.010736 0.001801 0.010989 -0.000095 -0.000165 0.002040 -0.018531 -0.014694 -0.006831 -0.005131 0.011962 1.867451 1.587179 -0.117458 -0.172029 2.205151 0.356216 1.810024 -0.000002 33 H 2.793260 2.066607 9.879152 0.195856 0.701556 0.45238622E+01 0.38787668E+02 1.347839 1.276735 -0.944613 2.490569 0.999893 2.895927 7.754716 0.528687 1.351211 -0.694401 -0.015621 -0.014197 0.003352 0.021373 -0.001042 0.000327 -0.001319 -0.003126 0.023133 -0.005734 -0.002163 0.007898 1.382759 1.525789 0.349872 -0.177269 1.351324 -0.135300 1.271163 -0.000002 34 H 4.298056 2.374534 10.094806 0.158590 1.086043 0.82607687E+01 0.80286845E+02 1.639755 1.594719 -0.887106 2.449922 0.999794 3.183062 8.358225 0.545887 1.154461 -0.740687 0.011822 -0.002172 0.004021 0.012675 0.000928 0.002311 -0.004382 0.013881 -0.000963 -0.009211 0.001442 0.007770 1.647685 1.999348 -0.179817 0.249725 1.409224 -0.130586 1.534483 -0.000005 35 C 6.199095 11.002906 1.501391 0.347528 32.912931 0.26265225E+03 0.54429105E+04 9.185845 5.708355 0.307758 2.169647 0.999420 22.260696 60.043709 0.635308 0.465235 -1.035322 0.032458 -0.042632 -0.007559 0.054112 0.054932 0.052002 -0.070939 -0.043034 0.069809 -0.120310 0.032452 0.087858 12.213585 14.213223 -7.322590 -7.266108 11.285363 5.494660 11.142170 0.000022 36 C 7.183153 10.152563 0.709748 0.017856 38.275784 0.38792947E+03 0.87652507E+04 9.606512 6.433932 0.283585 2.102281 0.999401 26.060034 70.805362 0.677428 0.400158 -1.086969 -0.007153 -0.023907 0.033413 0.041703 -0.028888 -0.026593 0.013237 -0.001235 -0.011254 -0.032742 -0.014024 0.046766 12.253880 10.350154 -4.682131 -4.286657 13.937219 -0.967367 12.474268 0.000001 37 C 7.572991 8.993007 1.274817 -0.196948 36.748744 0.45987575E+03 0.10986810E+05 9.713713 7.254633 -0.028612 1.968323 0.998349 29.967200 87.422141 0.597384 0.429162 -1.054076 -0.002051 0.021903 0.014914 0.026578 0.020245 0.015677 -0.002107 0.034294 0.012125 -0.030835 -0.000495 0.031330 11.558612 9.009835 -4.492949 -2.278304 14.964265 -1.321062 10.701737 0.000036 38 C 8.467096 8.129781 0.575988 0.238407 30.209877 0.36374515E+03 0.81272153E+04 8.559992 6.434583 0.210441 2.104313 0.999447 24.241883 66.551069 0.642224 0.426850 -1.064350 0.043230 -0.076215 0.056505 0.104261 -0.050052 0.027271 -0.026891 -0.001846 -0.043324 -0.042868 -0.031016 0.073884 10.163729 7.665138 -2.858339 -2.851741 12.575280 -1.478332 10.250768 0.000035 39 C 4.164009 8.606512 13.002045 -0.027628 42.015317 0.41141179E+03 0.94395280E+04 10.185580 6.625285 -0.001630 2.004215 0.998659 26.847559 73.662213 0.667220 0.400096 -1.086308 0.003791 0.031193 -0.035467 0.047384 -0.044139 -0.005644 -0.002060 -0.024750 -0.056251 -0.038167 -0.017092 0.055258 13.318730 11.861124 -5.948166 -5.500815 15.289606 1.127345 12.805460 -0.000002 40 C 3.788105 9.920675 12.513411 -0.183644 40.218713 0.52519973E+03 0.12864024E+05 10.008594 7.524674 0.202180 2.023231 0.999659 30.608947 87.998610 0.618545 0.404280 -1.078839 0.008665 -0.049297 0.005136 0.050315 -0.006976 0.016130 -0.008282 -0.023454 -0.022934 -0.023927 0.000587 0.023340 11.916480 9.621001 -4.631892 -2.288925 16.911033 -1.194906 9.217406 0.000026 41 C 2.849504 10.657639 13.190401 0.140779 32.257128 0.38420588E+03 0.87132458E+04 8.869021 6.590977 0.084904 2.043034 0.999170 25.612700 71.122997 0.636976 0.424001 -1.064833 -0.020053 0.065187 -0.039332 0.078730 -0.005962 0.027587 -0.022463 -0.046039 -0.075747 -0.048947 0.001838 0.047109 10.600504 8.094424 -2.810314 -2.879667 12.583873 -2.416192 11.123214 0.000024 42 C 5.051767 7.859240 12.278648 0.291451 44.135263 0.33154858E+03 0.72565760E+04 10.820937 6.261344 0.193971 2.092043 0.999441 24.312183 66.609174 0.631106 0.443424 -1.051588 -0.020619 0.022309 0.013843 0.033384 0.051383 0.048058 -0.084499 -0.060041 0.112432 -0.125521 0.015562 0.109960 14.963570 17.227205 -9.450383 -9.193173 14.115952 7.391229 13.547553 -0.000013 43 C 8.890994 6.815618 1.102840 -0.823856 28.387963 0.44158955E+03 0.10475214E+05 8.392614 7.221359 -0.078914 1.924504 0.997673 33.938467 99.639289 0.583058 0.442844 -1.042669 -0.067525 -0.014086 -0.002022 0.069008 -0.094331 0.033272 -0.035274 -0.004856 -0.044858 -0.086896 -0.032446 0.119343 9.119083 6.748915 0.164893 -0.477312 12.312035 -1.290075 8.296299 -0.000005 44 C 2.452297 12.033645 12.641711 -0.525121 28.342482 0.43814661E+03 0.10321532E+05 7.944459 6.815894 0.153216 2.018763 0.996954 31.789723 91.501606 0.653919 0.397610 -1.076500 0.023579 -0.045918 0.015129 0.053790 -0.034944 0.006151 -0.029955 -0.063074 -0.093321 -0.043206 -0.028161 0.071367 8.680928 7.201392 -0.298377 0.103355 10.655750 -1.597132 8.185643 -0.000007 45 C 2.501592 10.822537 5.074701 0.325076 41.650154 0.33506724E+03 0.73898355E+04 10.734682 6.474156 0.133392 2.087717 0.999318 24.070918 67.290956 0.592022 0.469100 -1.031720 -0.009585 -0.018472 0.044759 0.049360 -0.026430 0.079294 0.067296 -0.007813 0.000884 -0.118168 0.026566 0.091602 14.259069 14.633039 7.534665 -8.925135 12.281225 -7.548163 15.862943 0.000025 46 C 1.607871 10.159015 6.005564 0.007434 38.934188 0.38726557E+03 0.87824243E+04 9.811475 6.491664 0.091308 2.044302 0.999324 26.315849 72.597154 0.661860 0.408070 -1.077237 0.029924 0.034048 0.025933 0.052223 0.015013 -0.020751 -0.014878 0.005385 0.044733 -0.022925 -0.014173 0.037098 12.443417 11.730952 5.737927 -2.493480 9.657110 -1.848648 15.942190 -0.000003 47 C 1.838313 10.332951 7.378654 -0.174493 35.866723 0.44566796E+03 0.10573918E+05 9.575553 7.136215 -0.018695 1.977095 0.997939 29.680419 86.546776 0.602457 0.428505 -1.053508 0.003198 0.012315 -0.016613 0.020926 -0.020309 0.022311 0.022128 0.005155 0.003425 -0.043231 0.019201 0.024030 11.249670 9.087888 3.763568 -1.865588 8.201078 -1.280067 16.460046 -0.000006 48 C 1.039172 9.699062 8.312246 0.196776 31.604610 0.35901773E+03 0.79892183E+04 8.732950 6.342833 0.131598 2.067894 0.999179 24.664922 67.405196 0.654992 0.420225 -1.069346 0.016985 0.029755 0.075989 0.083355 0.002163 0.007704 0.005206 -0.003013 0.101788 -0.020062 -0.015561 0.035623 10.435331 8.495667 3.532267 -0.237794 7.323180 0.022653 15.487145 0.000001 49 C -0.025601 8.902832 7.771745 -0.020949 39.544305 0.41686834E+03 0.95545373E+04 9.758179 6.624049 0.327108 2.111419 0.999421 26.475273 71.575512 0.677043 0.394711 -1.094756 -0.037250 -0.014995 -0.022429 0.045994 0.035911 -0.025067 -0.013407 0.015887 0.095891 -0.053129 -0.001896 0.055025 12.273221 11.207302 5.532555 -2.162481 9.642760 -2.044152 15.969603 -0.000000 50 C 9.432521 8.670918 6.417764 -0.161090 34.584769 0.42472811E+03 0.99699644E+04 9.398022 7.015041 -0.077166 1.961223 0.998072 29.403310 85.656644 0.600541 0.434491 -1.048451 -0.006414 -0.002981 0.002808 0.007610 -0.024372 0.008940 0.011659 -0.025449 -0.038147 -0.031403 -0.003099 0.034501 11.007931 9.844414 3.940970 -1.370403 7.777611 -1.159667 15.401768 0.000002 51 C 0.687066 9.327999 5.552416 0.157279 32.106768 0.37239161E+03 0.83668537E+04 8.863222 6.492159 0.062252 2.047951 0.999161 24.996913 68.746363 0.642294 0.424434 -1.066187 -0.031990 -0.028527 -0.057849 0.071998 -0.002633 0.015234 0.017023 0.003319 0.126363 -0.031128 -0.018132 0.049261 10.593894 10.111380 4.650654 -0.401744 8.203549 -0.217840 13.466752 -0.000000 52 C -0.851124 8.104029 8.710797 0.363216 33.072192 0.26363739E+03 0.54729512E+04 9.212749 5.726064 0.244250 2.147237 0.999246 22.305700 60.380455 0.632637 0.466377 -1.033835 0.012061 0.017779 -0.048881 0.053394 -0.031476 0.078141 0.075648 0.004352 0.013128 -0.125042 0.029176 0.095866 12.026891 12.120186 6.668498 -6.832092 11.282396 -6.533666 12.678091 0.000008 53 C 1.125644 9.907785 9.709904 -0.538844 27.569670 0.40309575E+03 0.93103178E+04 7.746485 6.485870 0.164206 2.017125 0.998078 31.642346 90.512503 0.677626 0.391345 -1.079578 -0.028151 -0.005381 -0.066313 0.072242 -0.007400 -0.023030 -0.009985 0.021690 0.015384 -0.027347 -0.002491 0.029838 8.497488 6.692737 0.949599 1.102787 6.826660 0.865365 11.973066 -0.000005 54 C 10.009721 9.057432 3.977321 -0.512290 28.591234 0.45555143E+03 0.10814793E+05 7.957893 6.930445 0.207094 2.027822 0.997229 32.106410 92.163444 0.652543 0.395381 -1.080184 -0.022410 -0.027547 0.090110 0.096854 -0.007771 -0.012187 0.004115 -0.018494 0.118946 -0.033334 -0.008965 0.042299 8.576703 7.687345 0.959485 1.498607 6.708672 0.900542 11.334092 -0.000007 55 C -0.380960 4.560946 12.147617 0.347351 32.919560 0.26269825E+03 0.54442264E+04 9.187742 5.709479 0.307195 2.169201 0.999391 22.262612 60.055353 0.635126 0.465336 -1.035242 0.033156 -0.042955 0.008455 0.054918 0.054867 -0.051882 0.071433 -0.043640 0.067435 -0.120416 0.032194 0.088223 12.216269 14.216229 -7.324229 7.267715 11.288065 -5.495587 11.144514 0.000030 56 C 0.603085 3.710606 12.939260 0.017414 38.260010 0.38780631E+03 0.87612342E+04 9.600941 6.430992 0.287508 2.103569 0.999377 26.060531 70.787520 0.677928 0.399919 -1.087198 -0.006686 -0.024098 -0.033075 0.041465 -0.028951 0.025721 -0.013067 -0.001059 -0.008484 -0.032349 -0.013690 0.046039 12.246082 10.344771 -4.679910 4.283893 13.928534 0.964780 12.464940 0.000006 57 C 0.992931 2.551049 12.374191 -0.198148 36.766914 0.46021283E+03 0.10995783E+05 9.713896 7.255190 -0.027952 1.968576 0.998458 29.970312 87.406475 0.597680 0.428914 -1.054333 -0.002671 0.022050 -0.013987 0.026248 0.020335 -0.016321 0.002362 0.034987 0.008113 -0.030836 -0.001428 0.032265 11.559012 9.011129 -4.495202 2.277707 14.967163 1.319316 10.698743 0.000041 58 C 1.887025 1.687825 13.073020 0.240105 30.168092 0.36309640E+03 0.81095396E+04 8.554459 6.430533 0.208191 2.103945 0.999482 24.219867 66.489353 0.642138 0.427074 -1.064152 0.043416 -0.075897 -0.056195 0.103938 -0.049895 -0.026920 0.026692 -0.002181 -0.042700 -0.042814 -0.030604 0.073417 10.156811 7.660127 -2.855372 2.849445 12.566076 1.477955 10.244231 0.000032 59 C 7.183145 2.164507 0.646963 -0.030056 42.069687 0.41205316E+03 0.94574504E+04 10.190740 6.628184 0.001992 2.004970 0.998616 26.872167 73.730115 0.667449 0.399822 -1.086548 0.004021 0.031182 0.035493 0.047416 -0.043534 0.005656 0.001816 -0.022396 -0.060198 -0.036787 -0.018252 0.055039 13.325370 11.866595 -5.951186 5.503280 15.297816 -1.127184 12.811700 -0.000007 60 C 6.807233 3.478672 1.135597 -0.179817 40.134297 0.52377674E+03 0.12821485E+05 9.999885 7.518380 0.202277 2.023775 0.999669 30.563166 87.863372 0.618273 0.404700 -1.078473 0.009275 -0.048562 -0.004633 0.049656 -0.007267 -0.014709 0.009014 -0.024095 -0.021344 -0.022555 -0.001050 0.023605 11.905741 9.612893 -4.626909 2.287119 16.895136 1.193441 9.209194 0.000022 61 C 5.868643 4.215633 0.458607 0.138969 32.290160 0.38473342E+03 0.87282022E+04 8.874917 6.595648 0.078856 2.041195 0.999120 25.629949 71.183070 0.636729 0.424020 -1.064821 -0.020452 0.065348 0.038703 0.078655 -0.005667 -0.028144 0.023160 -0.045770 -0.076430 -0.049787 0.002265 0.047522 10.607474 8.101108 -2.814711 2.881973 12.593267 2.414675 11.128045 0.000029 62 C 8.070891 1.417238 1.370360 0.291216 44.195868 0.33200683E+03 0.72695048E+04 10.832610 6.267160 0.184831 2.089130 0.999492 24.327561 66.676266 0.630554 0.443635 -1.051407 -0.021974 0.022446 -0.014139 0.034447 0.050794 -0.048124 0.084541 -0.060042 0.112164 -0.125134 0.015145 0.109989 14.980399 17.247005 -9.461346 9.205379 14.130286 -7.400282 13.563907 -0.000022 63 C 2.310932 0.373660 12.546168 -0.828346 28.520313 0.44431408E+03 0.10555869E+05 8.419834 7.245273 -0.083226 1.922354 0.997650 34.011128 99.922463 0.581904 0.443048 -1.042568 -0.068039 -0.014232 0.002894 0.069572 -0.095084 -0.034058 0.035799 -0.006795 -0.045832 -0.087508 -0.033225 0.120734 9.148879 6.767997 0.161683 0.478204 12.355905 1.300141 8.322735 -0.000012 64 C 5.471428 5.591641 1.007297 -0.521527 28.252902 0.43627884E+03 0.10266504E+05 7.927058 6.800710 0.155154 2.020144 0.996962 31.731180 91.282402 0.654745 0.397535 -1.076557 0.024097 -0.046494 -0.014284 0.054280 -0.035099 -0.006466 0.029582 -0.063787 -0.093393 -0.042804 -0.028785 0.071589 8.661122 7.190271 -0.297355 -0.100439 10.626342 1.587269 8.166752 -0.000004 65 C 5.520597 4.380564 8.574307 0.325454 41.614543 0.33476072E+03 0.73812832E+04 10.728123 6.470788 0.132391 2.087718 0.999314 24.060958 67.251890 0.592240 0.469041 -1.031767 -0.009943 -0.018354 -0.045460 0.050024 -0.026336 -0.080047 -0.066836 -0.007984 0.000665 -0.118409 0.026513 0.091896 14.249936 14.622028 7.528333 8.918800 12.273399 7.543574 15.854380 0.000019 66 C 4.626890 3.717038 7.643444 0.006723 38.945886 0.38744557E+03 0.87872445E+04 9.811497 6.492015 0.091341 2.044187 0.999284 26.323795 72.614495 0.662040 0.407924 -1.077368 0.028935 0.033515 -0.026298 0.051498 0.014756 0.020971 0.014656 0.004523 0.044125 -0.022687 -0.014224 0.036910 12.443399 11.730686 5.737659 2.494801 9.656917 1.850207 15.942593 0.000001 67 C 4.857355 3.890969 6.270354 -0.174092 35.906350 0.44629138E+03 0.10592811E+05 9.582727 7.141367 -0.021068 1.976119 0.997941 29.702451 86.638501 0.602196 0.428524 -1.053456 0.003452 0.012497 0.016481 0.020969 -0.020445 -0.021639 -0.022520 0.006150 0.005604 -0.043206 0.019283 0.023924 11.258278 9.094956 3.766456 1.868349 8.206618 1.282770 16.473261 -0.000003 68 C 4.058230 3.257076 5.336762 0.197103 31.571805 0.35859979E+03 0.79772481E+04 8.726124 6.338548 0.134374 2.068980 0.999170 24.648631 67.339857 0.655333 0.420147 -1.069443 0.016195 0.029405 -0.076140 0.083212 0.001616 -0.007476 -0.005976 -0.001870 0.102801 -0.019357 -0.016680 0.036036 10.426758 8.489195 3.528962 0.238430 7.316899 -0.021206 15.474181 -0.000003 69 C 2.993448 2.460848 5.877263 -0.020533 39.527150 0.41663440E+03 0.95478933E+04 9.754881 6.621952 0.328831 2.112073 0.999412 26.469121 71.555494 0.677182 0.394683 -1.094769 -0.037764 -0.016374 0.023098 0.047199 0.035658 0.026147 0.013147 0.015488 0.097093 -0.053183 -0.002600 0.055784 12.268871 11.205023 5.531191 2.165779 9.639980 2.047004 15.961610 -0.000006 70 C 2.852548 2.228940 7.231244 -0.162823 34.659690 0.42588714E+03 0.10004370E+05 9.416798 7.030189 -0.082313 1.959457 0.998057 29.429998 85.776036 0.599156 0.435182 -1.047995 -0.008394 -0.003562 -0.003472 0.009757 -0.025022 -0.009128 -0.012464 -0.026753 -0.041753 -0.032588 -0.003518 0.036106 11.030205 9.860141 3.945517 1.380975 7.790524 1.168676 15.439951 -0.000003 71 C 3.706078 2.886023 8.096592 0.158819 32.064074 0.37183904E+03 0.83514997E+04 8.856634 6.488409 0.060506 2.047716 0.999145 24.975375 68.679397 0.642309 0.424573 -1.066079 -0.033025 -0.029254 0.057200 0.072237 -0.002103 -0.015374 -0.016286 0.003387 0.126008 -0.030345 -0.018612 0.048958 10.585134 10.101454 4.644662 0.400683 8.195975 0.217011 13.457973 0.000001 72 C 2.167941 1.662041 4.938211 0.361346 33.151311 0.26430326E+03 0.54901276E+04 9.225442 5.732245 0.239895 2.145542 0.999302 22.336192 60.477585 0.632482 0.466206 -1.033950 0.012161 0.018201 0.049990 0.054573 -0.031879 -0.078511 -0.075960 0.003941 0.010637 -0.125854 0.030000 0.095854 12.045008 12.138755 6.680117 6.843986 11.298754 6.544838 12.697514 0.000006 73 C 4.144726 3.465793 3.939104 -0.538181 27.542885 0.40259340E+03 0.92958595E+04 7.741089 6.481433 0.163729 2.017191 0.998100 31.625368 90.451415 0.677917 0.391297 -1.079606 -0.027642 -0.006254 0.066275 0.072080 -0.006890 0.023383 0.009494 0.021308 0.016713 -0.026824 -0.003367 0.030191 8.491181 6.689892 0.948303 -1.101058 6.821626 -0.863056 11.962024 -0.000010 74 C 3.429707 2.615463 9.671687 -0.511572 28.547818 0.45463807E+03 0.10786564E+05 7.943485 6.917163 0.217290 2.030903 0.997201 32.080874 92.030678 0.654135 0.394659 -1.080792 -0.023302 -0.027173 -0.089830 0.096699 -0.007084 0.011343 -0.003305 -0.020813 0.118029 -0.033624 -0.007907 0.041531 8.560880 7.677706 0.958050 -1.492640 6.699215 -0.897148 11.305719 -0.000003 75 N 5.486876 11.551764 2.066460 -0.375982 51.213430 0.50270516E+03 0.12013201E+05 11.275954 7.243876 0.536046 2.155806 0.999649 29.456038 79.983270 0.654788 0.391435 -1.102596 -0.023426 -0.006757 0.043403 0.049782 0.074765 0.078068 -0.064780 -0.036101 0.053554 -0.147898 0.067595 0.080303 15.037450 17.883251 -8.616810 -8.762113 13.534365 6.629574 13.694734 0.000030 76 N 5.859914 7.171236 11.680821 -0.403370 64.547550 0.64125621E+03 0.16155172E+05 12.845767 7.976983 0.587084 2.139216 0.999862 31.301787 85.005120 0.653355 0.372115 -1.125659 0.001020 -0.008594 -0.016451 0.018588 0.057124 0.050844 -0.053647 -0.045607 0.107792 -0.114485 0.037638 0.076847 17.734378 20.904903 -10.381970 -10.633369 15.957538 8.429262 16.340693 -0.000031 77 N 3.148913 11.428082 4.310357 -0.382009 57.333848 0.59857132E+03 0.14878985E+05 12.043304 7.818827 0.659954 2.185454 0.999769 30.398860 83.029467 0.643354 0.383000 -1.113321 0.033591 0.027304 -0.002024 0.043336 -0.049843 0.066749 0.062580 -0.009703 -0.042626 -0.121205 0.057005 0.064200 15.732262 15.609021 7.725550 -8.862458 14.633952 -8.253855 16.953812 0.000013 78 N 8.125452 7.519098 9.363219 -0.384749 49.884833 0.50568492E+03 0.12087471E+05 11.032595 7.239196 0.606436 2.182249 0.999648 29.379199 79.466361 0.659354 0.388626 -1.105936 -0.048693 -0.026190 -0.012005 0.056578 -0.062169 0.076069 0.074816 -0.005385 -0.037371 -0.143116 0.068270 0.074847 14.254928 14.136846 7.460675 -7.448579 14.073510 -7.561606 14.554429 0.000007 79 N -1.093170 5.109802 11.582548 -0.375633 51.221209 0.50279022E+03 0.12015710E+05 11.276821 7.244376 0.509952 2.149058 0.999683 29.458754 79.991539 0.654782 0.391423 -1.102607 -0.022927 -0.007337 -0.043420 0.049646 0.074366 -0.078595 0.064207 -0.035870 0.051905 -0.147597 0.067654 0.079943 15.038934 17.885033 -8.618008 8.762757 13.536364 -6.629838 13.695405 0.000016 80 N 8.879028 0.729236 1.968187 -0.402226 64.388986 0.63947710E+03 0.16098253E+05 12.822626 7.963713 0.587405 2.139890 0.999864 31.267505 84.864434 0.654206 0.371910 -1.125878 0.000822 -0.008061 0.015913 0.017857 0.056803 -0.050695 0.053211 -0.046105 0.108143 -0.114020 0.037423 0.076597 17.700125 20.864588 -10.359682 10.611572 15.925759 -8.411226 16.310029 -0.000013 81 N 6.167904 4.986111 9.338651 -0.382301 57.418304 0.59957672E+03 0.14910687E+05 12.056323 7.826641 0.659977 2.185385 0.999778 30.418440 83.109953 0.642859 0.383122 -1.113198 0.033540 0.026548 0.001770 0.042812 -0.050130 -0.066884 -0.062765 -0.010352 -0.045191 -0.121724 0.057632 0.064092 15.750473 15.625429 7.735285 8.872937 14.652592 8.265611 16.973398 -0.000011 82 N 1.545528 1.077108 4.285789 -0.382595 49.783119 0.50437930E+03 0.12048476E+05 11.018449 7.230141 0.606159 2.182726 0.999634 29.341908 79.339931 0.659726 0.388658 -1.105913 -0.048325 -0.026341 0.011528 0.056233 -0.061185 -0.075942 -0.074427 -0.004898 -0.037737 -0.142181 0.067434 0.074747 14.235779 14.117365 7.449235 7.437572 14.053803 7.550574 14.536170 0.000019 83 B -0.406793 0.785939 8.923721 1.136164 12.861885 0.15245123E+03 0.29056361E+04 6.229346 5.288421 -0.725699 1.864930 0.999715 17.789034 54.592681 0.467136 0.687943 -0.891010 0.001692 0.000601 -0.003105 0.003587 0.004318 -0.000715 0.001534 -0.000328 -0.005663 -0.004389 -0.000929 0.005318 6.611780 6.807077 1.151907 0.120015 6.348231 0.081892 6.680032 -0.000003 84 B 6.173209 7.227911 4.725287 1.140175 12.613889 0.14854024E+03 0.28064133E+04 6.102348 5.183834 -0.695345 1.878488 0.999716 17.453642 52.937344 0.477869 0.678405 -0.896147 0.001637 0.000639 0.003826 0.004210 0.004299 0.000415 -0.001916 -0.000630 -0.008089 -0.004502 -0.001310 0.005812 6.476394 6.670768 1.121925 -0.116279 6.217825 -0.077802 6.540588 -0.000002 85 F 3.940169 12.832444 9.524278 -0.517402 18.057187 0.26955288E+03 0.53851435E+04 5.156668 4.824998 1.157058 2.524542 0.999564 21.997731 50.609786 0.946610 0.323878 -1.183343 0.010808 -0.000643 -0.003091 0.011259 0.010153 -0.000214 0.000132 0.005046 0.013554 -0.012724 0.004519 0.008205 5.271365 4.943075 -0.657272 1.175198 5.426033 -1.136102 5.444987 -0.000009 86 F -0.201363 0.626175 7.569740 -0.516023 19.709791 0.29868980E+03 0.61180489E+04 5.537596 5.131881 1.059667 2.487845 0.999334 22.406443 52.077889 0.904377 0.330647 -1.178067 0.021819 -0.009906 -0.025573 0.035045 0.013981 -0.017369 0.011323 0.002299 0.066940 -0.032634 0.002127 0.030507 5.686103 4.410421 0.503919 -0.489081 4.410534 0.482586 8.237352 -0.000005 87 F 0.110653 1.963534 9.308623 -0.499686 19.128150 0.28116661E+03 0.56706470E+04 5.427019 4.965269 1.107952 2.522443 0.999218 21.841365 50.312657 0.923601 0.328816 -1.180136 0.037939 0.009401 0.008017 0.039900 0.021989 0.003122 0.014243 0.017405 0.012648 -0.028998 0.002069 0.026929 5.666618 4.981764 1.647826 0.518900 7.154413 1.133666 4.863676 -0.000003 88 F -1.610356 0.494762 9.294974 -0.489204 17.939196 0.26331337E+03 0.52280671E+04 5.143407 4.772604 0.928628 2.454756 0.999503 21.719516 49.762181 0.950974 0.324391 -1.183262 -0.025790 -0.024934 0.007278 0.036603 0.012187 -0.002247 -0.001034 -0.006161 -0.011891 -0.010784 -0.004026 0.014810 5.266759 7.244037 0.990144 -0.679265 4.438816 -0.246275 4.117423 -0.000008 89 F 6.959247 6.390453 4.124730 -0.517972 18.070799 0.26979629E+03 0.53914379E+04 5.163946 4.831666 1.159410 2.525007 0.999571 22.010009 50.651361 0.944601 0.324481 -1.182746 0.010229 -0.000099 0.002950 0.010647 0.009564 -0.000182 0.000205 0.004596 0.011345 -0.011732 0.003786 0.007945 5.279228 4.950195 -0.656710 -1.176333 5.434472 1.136644 5.453018 -0.000007 90 F 6.378616 7.068153 6.079268 -0.516736 19.736665 0.29925873E+03 0.61330790E+04 5.547049 5.141685 1.056359 2.486229 0.999350 22.426346 52.151272 0.902150 0.331280 -1.177415 0.021931 -0.009815 0.025227 0.034838 0.014280 0.017628 -0.011682 0.002055 0.070348 -0.033548 0.001924 0.031623 5.695630 4.420399 0.506788 0.489158 4.420282 -0.483171 8.246208 -0.000002 91 F 6.690661 8.405505 4.340385 -0.501118 19.184258 0.28225903E+03 0.56986966E+04 5.442244 4.980086 1.097650 2.517935 0.999314 21.876010 50.433435 0.920707 0.329501 -1.179419 0.038110 0.009342 -0.008468 0.040141 0.022725 -0.003122 -0.014402 0.016131 0.010866 -0.029179 0.001553 0.027625 5.682170 4.995689 1.650897 -0.519302 7.171373 -1.135821 4.879447 -0.000004 92 F 4.969652 6.936733 4.354034 -0.489990 17.975990 0.26401834E+03 0.52459077E+04 5.155360 4.784202 0.923471 2.452265 0.999494 21.740498 49.839008 0.948208 0.325099 -1.182541 -0.024973 -0.024812 -0.007247 0.035942 0.013231 0.002513 0.001217 -0.003873 -0.015962 -0.010939 -0.005398 0.016336 5.278990 7.259908 0.992105 0.679865 4.449568 0.246140 4.127494 -0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000527 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 65336 The rms potential error without charges in kcal/mol is= 10.42774 The rms potential error with partial charges in kcal/mol is= 2.47750 The RRMSE value at monopole order= 0.23759 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.48373 The RRMSE value at monopole order with cloud penetration is= 0.23818 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58720 The RRMSE value at dipole order= 0.05631 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59346 The RRMSE value at dipole order with cloud penetration= 0.05691 ****************************************************** 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.