128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.419100 0.000000 0.000000 }, { -5.583703 14.372575 0.000000 }, { 4.251761 7.642044 12.699226 }] Cu 4.475541 12.427417 1.378374 0.152777 Cu -1.302514 14.134168 1.238429 0.273296 Cu 6.224481 11.905049 3.230683 0.152765 Cu 7.087120 13.562020 8.960320 0.273320 Cu 6.915783 9.555733 12.031882 0.152762 Cu 8.816130 13.929888 3.479842 0.273328 Cu 8.036033 11.867224 11.626014 0.152769 Cu 2.552145 9.945278 0.369293 0.273307 Cu 9.611617 9.587202 11.320852 0.152777 Cu 15.389672 7.880451 11.460797 0.273296 Cu 7.862677 10.109570 9.468543 0.152765 Cu 7.000038 8.452599 3.738906 0.273318 Cu 7.171375 12.458886 0.667344 0.152761 Cu 5.271028 8.084731 9.219384 0.273330 Cu 6.051125 10.147395 1.073212 0.152770 Cu 11.535013 12.069341 12.329933 0.273307 H -0.296374 10.209906 0.149851 0.166197 H 3.254496 19.125057 12.179828 0.173864 H -1.325317 11.095519 0.998159 0.176444 H 2.812790 14.898563 2.581753 0.173585 H 1.271197 15.326740 2.598262 0.169101 H 7.746717 1.230205 1.299131 0.172775 H 9.651178 15.043120 5.988955 0.166191 H 9.764667 14.171985 7.326183 0.173860 H 8.797307 15.445956 7.281736 0.176445 H 4.467122 11.774355 5.916569 0.173581 H 4.666401 12.264752 7.426507 0.169107 H 5.353646 10.908127 6.929968 0.172772 H -2.580702 12.741754 3.397043 0.166191 H 11.397888 12.060375 3.253542 0.173858 H 11.640287 13.192341 4.358374 0.176450 H -0.241529 2.670223 0.474951 0.173582 H 14.220206 2.084505 1.615342 0.169100 H 14.285849 1.372722 0.184139 0.172772 H 6.351836 16.332294 9.091376 0.166193 H 7.204945 17.415645 9.902856 0.173857 H 5.667134 17.170156 10.271134 0.176457 H 3.269714 5.809099 1.673758 0.173582 H 2.884765 7.313390 2.059814 0.169103 H 4.398184 6.944588 1.695347 0.172775 H 14.383532 11.804713 12.549375 0.166197 H 10.832662 2.889562 0.519398 0.173864 H 15.412475 10.919100 11.701067 0.176444 H 11.274368 7.116056 10.117473 0.173585 H 12.815961 6.687879 10.100964 0.169101 H 6.340441 20.784414 11.400095 0.172775 H 4.435980 6.971499 6.710271 0.166191 H 4.322491 7.842634 5.373043 0.173860 H 5.289851 6.568663 5.417490 0.176445 H 9.620036 10.240264 6.782657 0.173581 H 9.420757 9.749867 5.272719 0.169107 H 8.733512 11.106492 5.769258 0.172772 H 16.667860 9.272865 9.302183 0.166191 H 2.689270 9.954244 9.445684 0.173858 H 2.446871 8.822278 8.340852 0.176450 H 14.328687 19.344396 12.224275 0.173582 H -0.133048 19.930114 11.083884 0.169100 H -0.198691 20.641897 12.515087 0.172772 H 7.735322 5.682325 3.607850 0.166193 H 6.882213 4.598974 2.796370 0.173858 H 8.420024 4.844463 2.428092 0.176457 H 10.817444 16.205520 11.025468 0.173582 H 11.202393 14.701229 10.639412 0.169103 H 9.688974 15.070031 11.003879 0.172775 C 1.622122 13.647361 1.498509 0.402691 C 0.508590 11.990951 0.778463 0.380637 C -0.625700 11.119011 0.311131 -0.545060 C 2.000147 14.984068 2.040766 -0.536990 C 6.307730 12.580791 6.260718 0.402689 C 8.028764 13.821474 6.289927 0.380657 C 9.158587 14.696470 6.762338 -0.545068 C 5.094387 11.815708 6.668364 -0.536997 C 0.493583 0.981181 1.348658 0.402701 C -3.949368 13.950583 2.458570 0.380675 C 11.871738 12.894672 3.452920 -0.545079 C 14.803591 1.851997 0.863547 -0.536996 C 3.184541 7.053373 0.060956 0.402695 C 6.903054 15.682863 10.959432 0.380663 C 6.496580 16.741831 9.970162 -0.545064 C 3.458316 6.754183 1.495969 -0.537000 C 12.465036 8.367258 11.200717 0.402691 C 13.578568 10.023668 11.920763 0.380637 C 14.712858 10.895608 12.388095 -0.545060 C 12.087011 7.030551 10.658460 -0.536990 C 7.779428 9.433828 6.438508 0.402689 C 6.058394 8.193145 6.409299 0.380657 C 4.928571 7.318149 5.936888 -0.545068 C 8.992771 10.198911 6.030862 -0.536997 C 13.593575 21.033438 11.350568 0.402701 C 18.036526 8.064036 10.240656 0.380675 C 2.215420 9.119947 9.246306 -0.545078 C -0.716433 20.162622 11.835679 -0.536996 C 10.902617 14.961246 12.638270 0.402694 C 7.184104 6.331756 1.739794 0.380663 C 7.590578 5.272788 2.729064 -0.545064 C 10.628842 15.260436 11.203257 -0.537000 I 4.280118 10.200350 3.119438 -0.308123 I 5.948195 14.454916 2.026035 -0.308113 I 4.669171 2.989075 1.021526 -0.308091 I 5.559176 11.114637 10.473560 -0.308106 I 9.807040 11.814269 9.579788 -0.308124 I 8.138963 7.559703 10.673191 -0.308112 I 9.417987 19.025544 11.677700 -0.308090 I 8.527982 10.899982 2.225666 -0.308107 N 2.504445 12.665825 1.281352 -0.204282 N 0.367090 13.263226 1.187378 -0.405369 N 1.781646 11.600928 0.803861 -0.241541 N 6.729751 12.669735 4.994606 -0.204268 N 7.100434 13.281306 7.097597 -0.405395 N 7.850108 13.462576 5.020004 -0.241563 N 1.728012 1.007997 0.834339 -0.204243 N 10.232565 14.465878 2.359516 -0.405405 N -3.124812 14.462580 1.546766 -0.241605 N 7.506218 13.776011 11.791231 -0.204237 N 7.070389 15.899676 12.275072 -0.405367 N 7.172896 14.421946 10.626712 -0.241610 N 11.582713 9.348794 11.417874 -0.204282 N 13.720068 8.751393 11.511848 -0.405369 N 12.305512 10.413691 11.895365 -0.241541 N 7.357407 9.344884 7.704620 -0.204268 N 6.986724 8.733313 5.601629 -0.405395 N 6.237050 8.552043 7.679222 -0.241563 N 12.359146 21.006622 11.864887 -0.204244 N 3.854593 7.548741 10.339710 -0.405405 N 17.211970 7.552039 11.152460 -0.241605 N 6.580940 8.238608 0.907995 -0.204236 N 7.016769 6.114943 0.424154 -0.405367 N 6.914262 7.592673 2.072514 -0.241610 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 4.475541 12.427417 1.378374 0.152777 105.376592 0.21580161E+04 0.72672853E+05 22.184137 18.322658 0.391978 1.850817 0.999472 63.369767 190.589245 0.311770 0.583383 -1.019309 -0.045856 0.003539 -0.012155 0.047572 0.045489 -0.012754 0.006523 -0.106664 0.091810 -0.087117 0.032194 0.054923 27.718943 43.999810 -3.473578 7.330905 20.884989 -1.721718 18.272030 -0.000001 2 Cu -1.302514 14.134168 1.238429 0.273296 142.532382 0.20758187E+04 0.68335702E+05 23.868179 16.363709 0.461313 1.920784 0.999638 56.414388 160.784406 0.384629 0.483733 -1.082146 0.026794 0.054198 -0.076692 0.097658 -0.017606 -0.008246 0.007688 -0.004674 -0.176103 -0.059895 0.011608 0.048287 35.546543 68.894415 -16.955312 -5.446904 22.368314 -0.686416 15.376900 -0.000000 3 Cu 6.224481 11.905049 3.230683 0.152765 105.426489 0.21592711E+04 0.72724119E+05 22.189222 18.326738 0.391994 1.850818 0.999472 63.370255 190.589093 0.311774 0.583303 -1.019366 0.020911 0.013535 0.040534 0.047576 0.007057 -0.024939 -0.023507 -0.004378 -0.234291 -0.086938 0.031860 0.055078 27.725508 21.850339 4.284295 10.083570 20.649675 4.818216 40.676509 0.000000 4 Cu 7.087120 13.562020 8.960320 0.273320 142.525199 0.20757432E+04 0.68332377E+05 23.867121 16.363250 0.461346 1.920800 0.999638 56.413399 160.778920 0.384642 0.483723 -1.082155 0.028898 -0.092326 0.013341 0.097659 0.033862 -0.019390 0.002883 -0.021191 0.129843 -0.060061 0.011519 0.048541 35.544477 13.494209 0.790900 2.422356 24.022050 16.858225 69.117171 -0.000000 5 Cu 6.915783 9.555733 12.031882 0.152762 105.381914 0.21581313E+04 0.72677883E+05 22.185119 18.323339 0.391983 1.850816 0.999472 63.370796 190.595415 0.311759 0.583395 -1.019301 -0.019902 -0.030173 0.030930 0.047572 -0.042092 0.056109 0.027390 -0.017742 -0.012307 -0.086632 0.031805 0.054828 27.720411 26.261665 8.618023 -7.163917 27.876124 -11.908436 29.023443 -0.000000 6 Cu 8.816130 13.929888 3.479842 0.273328 142.515060 0.20756357E+04 0.68327846E+05 23.865879 16.362723 0.461510 1.920856 0.999638 56.412416 160.774132 0.384652 0.483717 -1.082160 -0.040800 -0.046864 -0.075322 0.097644 -0.003640 -0.015059 -0.028350 0.089174 0.010402 -0.060054 0.011699 0.048355 35.542046 39.912173 12.033386 -25.548407 18.855774 -11.891427 47.858192 -0.000000 7 Cu 8.036033 11.867224 11.626014 0.152769 105.418731 0.21590659E+04 0.72716141E+05 22.189009 18.326486 0.391978 1.850815 0.999471 63.370706 190.594717 0.311758 0.583343 -1.019340 -0.005042 0.047240 -0.002570 0.047577 0.008201 0.011600 -0.032454 0.113547 0.126323 -0.087001 0.032045 0.054956 27.725443 17.914378 -2.031550 2.041064 46.370398 0.402473 18.891554 -0.000000 8 Cu 2.552145 9.945278 0.369293 0.273307 142.517106 0.20756037E+04 0.68326664E+05 23.866281 16.362602 0.461513 1.920850 0.999638 56.413158 160.777110 0.384653 0.483717 -1.082158 0.096525 0.008739 0.011979 0.097658 -0.023654 0.023654 0.029875 -0.055117 0.055250 -0.059888 0.011629 0.048259 35.543559 22.107443 -15.047002 -3.292796 64.257932 17.527623 20.265304 -0.000000 9 Cu 9.611617 9.587202 11.320852 0.152777 105.376948 0.21580248E+04 0.72673200E+05 22.184154 18.322670 0.391989 1.850820 0.999472 63.369890 190.589512 0.311771 0.583381 -1.019310 0.045856 -0.003539 0.012155 0.047572 0.045490 -0.012754 0.006523 -0.106660 0.091809 -0.087116 0.032194 0.054922 27.718965 43.999838 -3.473587 7.330910 20.885012 -1.721722 18.272046 -0.000000 10 Cu 15.389672 7.880451 11.460797 0.273296 142.532103 0.20758141E+04 0.68335521E+05 23.868163 16.363701 0.461307 1.920783 0.999638 56.414300 160.784159 0.384629 0.483733 -1.082146 -0.026794 -0.054197 0.076692 0.097657 -0.017605 -0.008246 0.007688 -0.004675 -0.176100 -0.059894 0.011608 0.048285 35.546512 68.894351 -16.955305 -5.446884 22.368299 -0.686418 15.376887 -0.000001 11 Cu 7.862677 10.109570 9.468543 0.152765 105.426235 0.21592646E+04 0.72723862E+05 22.189213 18.326731 0.391984 1.850815 0.999472 63.370138 190.588826 0.311774 0.583305 -1.019365 -0.020911 -0.013534 -0.040534 0.047576 0.007057 -0.024940 -0.023509 -0.004378 -0.234291 -0.086939 0.031860 0.055079 27.725498 21.850322 4.284288 10.083562 20.649664 4.818217 40.676509 0.000000 12 Cu 7.000038 8.452599 3.738906 0.273318 142.525875 0.20757549E+04 0.68332848E+05 23.867165 16.363276 0.461357 1.920802 0.999638 56.413611 160.779549 0.384642 0.483722 -1.082156 -0.028899 0.092328 -0.013342 0.097660 0.033863 -0.019390 0.002884 -0.021192 0.129855 -0.060063 0.011519 0.048545 35.544542 13.494230 0.790904 2.422366 24.022106 16.858266 69.117291 -0.000000 13 Cu 7.171375 12.458886 0.667344 0.152761 105.382642 0.21581495E+04 0.72678604E+05 22.185146 18.323359 0.392009 1.850823 0.999471 63.371056 190.595937 0.311761 0.583391 -1.019304 0.019900 0.030172 -0.030931 0.047572 -0.042091 0.056108 0.027386 -0.017743 -0.012307 -0.086630 0.031802 0.054828 27.720443 26.261693 8.618031 -7.163924 27.876152 -11.908453 29.023483 0.000000 14 Cu 5.271028 8.084731 9.219384 0.273330 142.513911 0.20756166E+04 0.68327071E+05 23.865792 16.362674 0.461497 1.920854 0.999638 56.412093 160.773121 0.384652 0.483719 -1.082159 0.040799 0.046863 0.075321 0.097642 -0.003640 -0.015056 -0.028347 0.089170 0.010399 -0.060050 0.011699 0.048350 35.541909 39.912005 12.033331 -25.548299 18.855706 -11.891379 47.858016 -0.000001 15 Cu 6.051125 10.147395 1.073212 0.152770 105.417941 0.21590470E+04 0.72715393E+05 22.188974 18.326463 0.391953 1.850809 0.999471 63.370459 190.594231 0.311756 0.583346 -1.019337 0.005041 -0.047240 0.002568 0.047578 0.008202 0.011599 -0.032452 0.113553 0.126324 -0.087003 0.032048 0.054955 27.725391 17.914352 -2.031538 2.041063 46.370298 0.402465 18.891523 -0.000001 16 Cu 11.535013 12.069341 12.329933 0.273307 142.517110 0.20756041E+04 0.68326683E+05 23.866288 16.362608 0.461509 1.920848 0.999638 56.413148 160.777118 0.384652 0.483717 -1.082158 -0.096525 -0.008739 -0.011979 0.097657 -0.023653 0.023653 0.029875 -0.055117 0.055254 -0.059888 0.011629 0.048259 35.543565 22.107443 -15.046996 -3.292796 64.257938 17.527633 20.265315 -0.000000 17 H -0.296374 10.209906 0.149851 0.166197 1.153204 0.84352848E+01 0.82469219E+02 1.705570 1.608212 -1.188133 2.316173 0.998554 3.250617 8.580123 0.544874 1.149789 -0.740929 0.000631 -0.013126 -0.002572 0.013391 0.008039 0.002484 0.003641 -0.007364 -0.004079 -0.008165 -0.002917 0.011082 1.750996 1.606478 -0.343263 -0.073979 2.286261 0.182330 1.360249 0.000004 18 H 3.254496 19.125057 12.179828 0.173864 1.051523 0.79962000E+01 0.78187934E+02 1.692710 1.638368 -1.112768 2.363196 0.998741 3.314277 9.143576 0.497599 1.258840 -0.714612 -0.004848 0.005346 -0.015560 0.017152 0.006116 0.002109 -0.001945 0.002789 0.002764 -0.007671 0.001815 0.005856 1.704302 1.685037 -0.175904 0.329879 1.550347 -0.247059 1.877520 0.000002 19 H -1.325317 11.095519 0.998159 0.176444 0.981479 0.70273940E+01 0.65791732E+02 1.558142 1.490335 -0.875380 2.481311 0.999733 2.998235 7.803493 0.551981 1.185236 -0.733616 -0.010273 -0.002468 0.012342 0.016247 0.004422 -0.001547 0.000492 0.008609 0.014769 -0.008715 0.002967 0.005748 1.591244 1.895483 -0.010948 -0.438088 1.306374 0.009826 1.571875 0.000003 20 H 2.812790 14.898563 2.581753 0.173585 1.101860 0.82146146E+01 0.80806197E+02 1.746583 1.659362 -1.163093 2.340265 0.998176 3.318679 9.160797 0.495361 1.256975 -0.715412 0.013117 -0.003811 0.009930 0.016888 -0.001044 0.002355 -0.000288 -0.007612 0.007067 -0.005775 0.002299 0.003477 1.788442 2.150712 -0.091103 0.490696 1.486195 -0.036027 1.728418 0.000003 21 H 1.271197 15.326740 2.598262 0.169101 1.239779 0.95522462E+01 0.97210084E+02 1.874378 1.779960 -1.120857 2.356577 0.998428 3.349109 9.288446 0.483898 1.243788 -0.720000 -0.009409 0.004431 0.009910 0.014365 0.001570 -0.002040 0.002779 -0.007179 0.009971 -0.006310 0.000776 0.005534 1.913139 2.119361 -0.314538 -0.416719 1.791481 0.268711 1.828576 0.000005 22 H 7.746717 1.230205 1.299131 0.172775 0.970705 0.72426699E+01 0.70992461E+02 1.767244 1.682063 -1.491133 2.191599 0.993048 3.821789 11.536634 0.426556 1.464930 -0.669584 0.003744 0.009341 -0.014500 0.017650 0.002570 -0.001563 -0.000846 -0.001586 0.013501 -0.005003 -0.000108 0.005111 1.806545 1.435877 0.126038 -0.146133 1.987959 -0.536188 1.995798 0.000001 23 H 9.651178 15.043120 5.988955 0.166191 1.153267 0.84358807E+01 0.82479118E+02 1.705881 1.608459 -1.188240 2.316120 0.998553 3.250884 8.581929 0.544718 1.150061 -0.740862 0.008447 0.006911 -0.007756 0.013389 0.006685 0.000208 -0.000449 0.004324 -0.024320 -0.008152 -0.002927 0.011079 1.751346 1.628123 0.219720 -0.420079 1.506002 -0.237844 2.119915 0.000004 24 H 9.764667 14.171985 7.326183 0.173860 1.052732 0.80079228E+01 0.78332746E+02 1.694273 1.639797 -1.112920 2.363118 0.998741 3.314919 9.147683 0.497268 1.259191 -0.714549 0.011497 -0.009900 0.007991 0.017148 0.001743 0.004624 0.001042 -0.002731 -0.015728 -0.007646 0.001789 0.005857 1.705897 1.684154 -0.191086 0.340182 1.573273 -0.235266 1.860265 0.000002 25 H 8.797307 15.445956 7.281736 0.176445 0.982720 0.70384036E+01 0.65920284E+02 1.559574 1.491615 -0.875485 2.481265 0.999732 2.998618 7.805876 0.551684 1.185416 -0.733591 -0.006112 0.013673 0.006286 0.016242 -0.002630 0.002398 0.005108 0.000326 -0.015462 -0.008702 0.002972 0.005731 1.592748 1.338411 -0.155793 -0.164427 1.767482 0.421860 1.672351 0.000003 26 H 4.467122 11.774355 5.916569 0.173581 1.101907 0.82151284E+01 0.80813036E+02 1.746679 1.659450 -1.163105 2.340258 0.998176 3.318813 9.161461 0.495329 1.257028 -0.715399 -0.009909 0.001614 -0.013581 0.016889 -0.000830 -0.000252 -0.004503 0.003527 -0.003849 -0.005777 0.002304 0.003473 1.788542 1.869724 0.053900 0.497600 1.419466 0.013143 2.076436 0.000003 27 H 4.666401 12.264752 7.426507 0.169107 1.238799 0.95434859E+01 0.97105446E+02 1.873851 1.779495 -1.120894 2.356581 0.998427 3.349238 9.290184 0.483784 1.244279 -0.719878 -0.007762 0.007320 0.009620 0.014366 -0.000722 -0.003802 -0.000675 0.003394 -0.014337 -0.006298 0.000764 0.005535 1.912586 1.785189 -0.141079 -0.409158 1.709965 0.326011 2.242603 0.000005 28 H 5.353646 10.908127 6.929968 0.172772 0.970751 0.72430727E+01 0.70996780E+02 1.767232 1.682055 -1.491160 2.191580 0.993049 3.821785 11.536325 0.426581 1.464835 -0.669601 0.006281 -0.016201 0.003099 0.017650 -0.002490 -0.000129 0.000183 -0.001442 -0.014942 -0.004986 -0.000102 0.005087 1.806532 1.481625 -0.204134 0.037249 2.418417 -0.321810 1.519554 0.000001 29 H -2.580702 12.741754 3.397043 0.166191 1.150047 0.84077186E+01 0.82142317E+02 1.702930 1.605894 -1.188287 2.316097 0.998553 3.250951 8.581367 0.545043 1.150235 -0.740768 0.012460 -0.004224 0.002478 0.013388 -0.006145 0.006263 -0.004012 -0.004728 -0.001960 -0.008161 -0.002922 0.011083 1.748213 2.424382 -0.162260 -0.112973 1.378668 -0.041066 1.441589 0.000004 30 H 11.397888 12.060375 3.253542 0.173858 1.052252 0.80035144E+01 0.78278337E+02 1.693645 1.639255 -1.112808 2.363170 0.998742 3.314743 9.146343 0.497395 1.259052 -0.714573 -0.006739 -0.014954 -0.005007 0.017149 0.000607 0.004346 -0.002291 -0.008412 0.008490 -0.007665 0.001795 0.005869 1.705238 1.687539 0.391284 0.008957 1.987061 0.013728 1.441115 0.000002 31 H 11.640287 13.192341 4.358374 0.176450 0.982327 0.70356566E+01 0.65894319E+02 1.559776 1.491826 -0.875230 2.481389 0.999733 2.998792 7.808712 0.551315 1.186213 -0.733399 -0.001421 0.006002 0.015027 0.016243 -0.001074 -0.000209 0.001191 -0.012266 0.014991 -0.008726 0.003001 0.005724 1.592949 1.392334 -0.051405 -0.261730 1.290505 0.128529 2.096007 0.000003 32 H -0.241529 2.670223 0.474951 0.173582 1.101159 0.82082881E+01 0.80730365E+02 1.745952 1.658798 -1.163107 2.340259 0.998175 3.318674 9.160735 0.495400 1.257087 -0.715378 0.008302 0.013855 -0.004933 0.016888 0.000145 0.002096 0.001716 -0.000217 -0.014625 -0.005758 0.002303 0.003455 1.787779 1.634269 0.323026 -0.158564 2.155247 -0.362486 1.573821 0.000003 33 H 14.220206 2.084505 1.615342 0.169100 1.239850 0.95536332E+01 0.97235164E+02 1.875078 1.780591 -1.120982 2.356525 0.998426 3.349641 9.292766 0.483571 1.244489 -0.719843 -0.007540 0.005398 0.010968 0.014363 -0.004634 0.001576 0.003173 -0.001199 -0.003227 -0.006269 0.000731 0.005538 1.913863 2.047626 -0.194294 -0.491043 1.595992 0.148878 2.097972 0.000005 34 H 14.285849 1.372722 0.184139 0.172772 0.970789 0.72433567E+01 0.70999670E+02 1.767216 1.682036 -1.491147 2.191582 0.993050 3.821767 11.535966 0.426607 1.464745 -0.669617 -0.007349 -0.009591 -0.012865 0.017649 -0.000947 0.002228 0.003271 -0.005248 0.004761 -0.004987 -0.000091 0.005078 1.806514 1.830397 0.263998 0.456074 1.634087 0.351997 1.955058 0.000001 35 H 6.351836 16.332294 9.091376 0.166193 1.149309 0.84007478E+01 0.82052866E+02 1.701734 1.604849 -1.188248 2.316114 0.998553 3.250336 8.577149 0.545442 1.149692 -0.740895 -0.003388 -0.001988 -0.012802 0.013391 -0.001199 0.003298 -0.007603 0.002048 0.018374 -0.008183 -0.002914 0.011097 1.746940 1.370877 0.004916 0.138883 1.641789 0.415265 2.228154 0.000004 36 H 7.204945 17.415645 9.902856 0.173857 1.053417 0.80146173E+01 0.78412654E+02 1.694887 1.640406 -1.112857 2.363146 0.998741 3.314901 9.147729 0.497224 1.259073 -0.714583 0.013391 0.010399 -0.002557 0.017146 -0.000413 0.002265 -0.005976 0.002047 -0.008559 -0.007662 0.001796 0.005866 1.706505 1.717296 0.386207 0.002670 1.982872 0.001950 1.419348 0.000002 37 H 5.667134 17.170156 10.271134 0.176457 0.980386 0.70180306E+01 0.65684817E+02 1.557149 1.489466 -0.875277 2.481371 0.999733 2.997919 7.802553 0.552051 1.185433 -0.733556 -0.014966 0.005208 0.003596 0.016249 -0.002493 -0.003625 -0.004829 0.004688 -0.011367 -0.008722 0.002989 0.005733 1.590184 1.813393 -0.412890 -0.185073 1.585314 0.158187 1.371844 0.000003 38 H 3.269714 5.809099 1.673758 0.173582 1.101355 0.82100631E+01 0.80751827E+02 1.746146 1.658970 -1.163104 2.340256 0.998176 3.318703 9.160909 0.495380 1.257076 -0.715383 -0.005091 -0.016050 0.001284 0.016887 0.004471 0.000309 -0.000085 0.002127 0.007033 -0.005776 0.002320 0.003456 1.787984 1.441709 0.200810 -0.020491 2.413114 -0.168029 1.509130 0.000003 39 H 2.884765 7.313390 2.059814 0.169103 1.240834 0.95624215E+01 0.97340024E+02 1.875608 1.781060 -1.120998 2.356525 0.998426 3.349415 9.290705 0.483684 1.244000 -0.719965 -0.009629 0.006350 0.008551 0.014358 0.000146 -0.001836 -0.001202 0.007752 0.013668 -0.006288 0.000740 0.005547 1.914421 1.816718 -0.339246 -0.326569 1.903098 0.381155 2.023446 0.000005 40 H 4.398184 6.944588 1.695347 0.172775 0.970728 0.72428536E+01 0.70994161E+02 1.767219 1.682041 -1.491082 2.191619 0.993050 3.821715 11.536110 0.426578 1.464855 -0.669598 0.017375 0.002731 0.001465 0.017649 0.000435 -0.001316 -0.002182 0.008542 -0.002484 -0.005004 -0.000078 0.005082 1.806513 2.433413 0.199337 0.293072 1.440195 0.067797 1.545931 0.000001 41 H 14.383532 11.804713 12.549375 0.166197 1.153203 0.84352802E+01 0.82469160E+02 1.705570 1.608211 -1.188132 2.316173 0.998554 3.250616 8.580119 0.544874 1.149789 -0.740929 -0.000631 0.013126 0.002572 0.013391 0.008039 0.002484 0.003641 -0.007364 -0.004079 -0.008165 -0.002917 0.011082 1.750995 1.606477 -0.343263 -0.073979 2.286260 0.182330 1.360249 0.000004 42 H 10.832662 2.889562 0.519398 0.173864 1.051523 0.79961979E+01 0.78187899E+02 1.692709 1.638367 -1.112767 2.363196 0.998741 3.314277 9.143572 0.497600 1.258838 -0.714613 0.004848 -0.005346 0.015560 0.017152 0.006116 0.002109 -0.001945 0.002789 0.002764 -0.007671 0.001815 0.005856 1.704300 1.685036 -0.175904 0.329879 1.550347 -0.247059 1.877519 0.000002 43 H 15.412475 10.919100 11.701067 0.176444 0.981479 0.70273905E+01 0.65791688E+02 1.558141 1.490335 -0.875379 2.481311 0.999733 2.998234 7.803488 0.551981 1.185236 -0.733616 0.010273 0.002468 -0.012342 0.016247 0.004422 -0.001547 0.000492 0.008609 0.014769 -0.008715 0.002967 0.005748 1.591243 1.895482 -0.010948 -0.438088 1.306373 0.009826 1.571875 0.000003 44 H 11.274368 7.116056 10.117473 0.173585 1.101861 0.82146283E+01 0.80806372E+02 1.746585 1.659364 -1.163095 2.340264 0.998176 3.318681 9.160807 0.495361 1.256975 -0.715411 -0.013117 0.003811 -0.009930 0.016888 -0.001044 0.002355 -0.000288 -0.007612 0.007067 -0.005775 0.002299 0.003477 1.788444 2.150715 -0.091103 0.490696 1.486197 -0.036027 1.728420 0.000003 45 H 12.815961 6.687879 10.100964 0.169101 1.239778 0.95522405E+01 0.97210013E+02 1.874378 1.779960 -1.120857 2.356577 0.998428 3.349108 9.288443 0.483898 1.243789 -0.719999 0.009408 -0.004431 -0.009910 0.014365 0.001570 -0.002040 0.002779 -0.007179 0.009971 -0.006310 0.000776 0.005534 1.913139 2.119360 -0.314538 -0.416719 1.791481 0.268711 1.828575 0.000005 46 H 6.340441 20.784414 11.400095 0.172775 0.970705 0.72426699E+01 0.70992461E+02 1.767244 1.682063 -1.491133 2.191599 0.993048 3.821789 11.536634 0.426556 1.464930 -0.669584 -0.003744 -0.009341 0.014500 0.017650 0.002570 -0.001563 -0.000846 -0.001586 0.013501 -0.005003 -0.000108 0.005111 1.806545 1.435877 0.126037 -0.146133 1.987959 -0.536188 1.995798 0.000001 47 H 4.435980 6.971499 6.710271 0.166191 1.153258 0.84358049E+01 0.82478182E+02 1.705873 1.608451 -1.188231 2.316125 0.998553 3.250871 8.581881 0.544720 1.150060 -0.740862 -0.008447 -0.006911 0.007756 0.013390 0.006685 0.000208 -0.000449 0.004324 -0.024319 -0.008152 -0.002927 0.011079 1.751338 1.628115 0.219718 -0.420076 1.505995 -0.237842 2.119903 0.000004 48 H 4.322491 7.842634 5.373043 0.173860 1.052733 0.80079324E+01 0.78332859E+02 1.694273 1.639798 -1.112921 2.363118 0.998741 3.314920 9.147685 0.497269 1.259191 -0.714549 -0.011497 0.009900 -0.007991 0.017148 0.001743 0.004624 0.001042 -0.002731 -0.015728 -0.007646 0.001789 0.005857 1.705898 1.684155 -0.191086 0.340182 1.573274 -0.235266 1.860265 0.000002 49 H 5.289851 6.568663 5.417490 0.176445 0.982722 0.70384233E+01 0.65920517E+02 1.559576 1.491618 -0.875490 2.481263 0.999732 2.998621 7.805888 0.551683 1.185417 -0.733591 0.006112 -0.013673 -0.006286 0.016242 -0.002630 0.002398 0.005108 0.000326 -0.015462 -0.008703 0.002972 0.005731 1.592751 1.338413 -0.155793 -0.164428 1.767485 0.421861 1.672354 0.000003 50 H 9.620036 10.240264 6.782657 0.173581 1.101906 0.82151214E+01 0.80812952E+02 1.746678 1.659449 -1.163104 2.340258 0.998176 3.318812 9.161458 0.495329 1.257029 -0.715399 0.009909 -0.001614 0.013581 0.016889 -0.000830 -0.000252 -0.004503 0.003527 -0.003849 -0.005777 0.002304 0.003473 1.788542 1.869723 0.053900 0.497600 1.419466 0.013143 2.076435 0.000003 51 H 9.420757 9.749867 5.272719 0.169107 1.238802 0.95435081E+01 0.97105736E+02 1.873854 1.779497 -1.120895 2.356581 0.998427 3.349241 9.290198 0.483784 1.244279 -0.719878 0.007762 -0.007320 -0.009620 0.014366 -0.000722 -0.003802 -0.000675 0.003394 -0.014337 -0.006298 0.000764 0.005535 1.912589 1.785192 -0.141079 -0.409159 1.709968 0.326012 2.242607 0.000005 52 H 8.733512 11.106492 5.769258 0.172772 0.970750 0.72430637E+01 0.70996677E+02 1.767232 1.682054 -1.491160 2.191580 0.993049 3.821784 11.536324 0.426581 1.464836 -0.669601 -0.006281 0.016201 -0.003099 0.017650 -0.002490 -0.000129 0.000183 -0.001442 -0.014942 -0.004986 -0.000102 0.005087 1.806531 1.481625 -0.204134 0.037249 2.418416 -0.321810 1.519553 0.000001 53 H 16.667860 9.272865 9.302183 0.166191 1.150046 0.84077056E+01 0.82142157E+02 1.702929 1.605893 -1.188285 2.316098 0.998553 3.250948 8.581357 0.545043 1.150236 -0.740768 -0.012460 0.004224 -0.002478 0.013388 -0.006145 0.006263 -0.004012 -0.004728 -0.001960 -0.008161 -0.002923 0.011083 1.748211 2.424379 -0.162260 -0.112973 1.378667 -0.041066 1.441588 0.000004 54 H 2.689270 9.954244 9.445684 0.173858 1.052253 0.80035244E+01 0.78278449E+02 1.693646 1.639255 -1.112808 2.363169 0.998742 3.314744 9.146343 0.497396 1.259051 -0.714573 0.006739 0.014954 0.005007 0.017149 0.000607 0.004346 -0.002291 -0.008412 0.008490 -0.007665 0.001795 0.005869 1.705239 1.687540 0.391285 0.008957 1.987062 0.013727 1.441115 0.000002 55 H 2.446871 8.822278 8.340852 0.176450 0.982325 0.70356410E+01 0.65894137E+02 1.559775 1.491824 -0.875226 2.481391 0.999733 2.998788 7.808700 0.551315 1.186214 -0.733399 0.001421 -0.006002 -0.015027 0.016243 -0.001074 -0.000209 0.001191 -0.012266 0.014991 -0.008726 0.003001 0.005724 1.592948 1.392333 -0.051405 -0.261730 1.290504 0.128529 2.096005 0.000003 56 H 14.328687 19.344396 12.224275 0.173582 1.101161 0.82083143E+01 0.80730691E+02 1.745955 1.658800 -1.163111 2.340257 0.998175 3.318679 9.160754 0.495400 1.257088 -0.715378 -0.008302 -0.013855 0.004933 0.016888 0.000145 0.002096 0.001716 -0.000217 -0.014624 -0.005758 0.002303 0.003455 1.787782 1.634271 0.323027 -0.158564 2.155251 -0.362487 1.573823 0.000003 57 H -0.133048 19.930114 11.083884 0.169100 1.239846 0.95535888E+01 0.97234582E+02 1.875072 1.780586 -1.120979 2.356527 0.998426 3.349635 9.292738 0.483572 1.244488 -0.719843 0.007540 -0.005398 -0.010968 0.014363 -0.004634 0.001576 0.003173 -0.001199 -0.003227 -0.006269 0.000731 0.005538 1.913857 2.047619 -0.194293 -0.491040 1.595988 0.148877 2.097965 0.000005 58 H -0.198691 20.641897 12.515087 0.172772 0.970789 0.72433557E+01 0.70999660E+02 1.767216 1.682036 -1.491146 2.191582 0.993050 3.821767 11.535967 0.426607 1.464745 -0.669617 0.007349 0.009591 0.012865 0.017649 -0.000947 0.002228 0.003271 -0.005248 0.004762 -0.004987 -0.000091 0.005078 1.806514 1.830398 0.263998 0.456074 1.634088 0.351997 1.955058 0.000001 59 H 7.735322 5.682325 3.607850 0.166193 1.149315 0.84008020E+01 0.82053527E+02 1.701740 1.604853 -1.188255 2.316110 0.998553 3.250346 8.577182 0.545442 1.149691 -0.740895 0.003388 0.001988 0.012802 0.013391 -0.001199 0.003298 -0.007603 0.002048 0.018374 -0.008183 -0.002914 0.011097 1.746945 1.370881 0.004916 0.138884 1.641794 0.415267 2.228161 0.000004 60 H 6.882213 4.598974 2.796370 0.173858 1.053416 0.80146089E+01 0.78412563E+02 1.694887 1.640406 -1.112855 2.363147 0.998741 3.314900 9.147730 0.497223 1.259075 -0.714583 -0.013391 -0.010399 0.002557 0.017146 -0.000413 0.002265 -0.005976 0.002047 -0.008559 -0.007662 0.001796 0.005866 1.706505 1.717296 0.386207 0.002671 1.982872 0.001950 1.419348 0.000002 61 H 8.420024 4.844463 2.428092 0.176457 0.980386 0.70180284E+01 0.65684792E+02 1.557149 1.489465 -0.875276 2.481372 0.999733 2.997919 7.802553 0.552051 1.185433 -0.733556 0.014966 -0.005208 -0.003596 0.016249 -0.002493 -0.003625 -0.004829 0.004688 -0.011367 -0.008722 0.002989 0.005733 1.590183 1.813392 -0.412890 -0.185073 1.585314 0.158187 1.371844 0.000003 62 H 10.817444 16.205520 11.025468 0.173582 1.101353 0.82100382E+01 0.80751513E+02 1.746143 1.658967 -1.163100 2.340258 0.998176 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0.92566615E+06 31.685199 32.011848 1.452407 1.836984 0.999805 163.658854 533.317315 0.507300 0.223882 -1.358095 0.009862 -0.005238 -0.098485 0.099116 -0.010285 0.055963 0.019606 0.042527 0.148815 -0.062489 -0.023446 0.085934 32.286348 28.723246 3.311896 3.932223 38.603012 -0.970475 29.532785 0.000006 104 I 8.527982 10.899982 2.225666 -0.308107 386.062943 0.17164596E+05 0.92568780E+06 31.686965 32.013789 1.452411 1.836981 0.999805 163.667280 533.388039 0.507228 0.223909 -1.358025 0.080980 -0.056900 -0.004842 0.099090 -0.022985 0.042169 -0.006329 0.119222 -0.006153 -0.062911 -0.022719 0.085630 32.288048 33.600853 5.014959 1.275799 33.992077 -4.881589 29.271215 0.000006 105 N 2.504445 12.665825 1.281352 -0.204282 40.629912 0.52875022E+03 0.12891618E+05 10.090710 7.453119 -0.008103 2.015479 0.998441 28.530725 80.174245 0.637665 0.393964 -1.092672 -0.076261 -0.086231 -0.035952 0.120599 0.036000 0.000649 0.031357 -0.098494 -0.058583 -0.054257 -0.025626 0.079883 13.120964 19.434265 -4.026736 1.581055 13.666480 1.393666 6.262147 0.000002 106 N 0.367090 13.263226 1.187378 -0.405369 47.862749 0.59091518E+03 0.14795101E+05 10.992313 7.748185 -0.058380 1.972442 0.998355 30.636171 86.892897 0.642107 0.380983 -1.103215 0.028288 -0.009311 -0.014041 0.032925 0.026840 0.032162 0.005729 -0.044075 -0.045030 -0.050008 0.001202 0.048806 14.931251 24.226816 -5.411235 0.492903 14.224706 1.621688 6.342230 0.000002 107 N 1.781646 11.600928 0.803861 -0.241541 44.845365 0.54065400E+03 0.13240957E+05 10.563589 7.425145 0.056346 2.012698 0.999718 29.306413 82.244619 0.654010 0.382403 -1.102041 0.053957 0.107489 0.053949 0.131816 0.042797 0.026183 0.022220 0.050186 -0.066084 -0.042679 -0.030025 0.072704 14.239548 17.291054 -5.996934 -0.030862 18.911453 3.004030 6.516138 0.000001 108 N 6.729751 12.669735 4.994606 -0.204268 40.629260 0.52874134E+03 0.12891245E+05 10.090316 7.452905 -0.008221 2.015444 0.998440 28.530201 80.170190 0.637698 0.393948 -1.092692 0.093385 0.074518 0.016490 0.120605 0.046940 -0.030526 -0.016913 0.024376 -0.130809 -0.054183 -0.025766 0.079949 13.120288 9.837595 3.271301 0.402513 8.171880 1.369154 21.351391 0.000002 109 N 7.100434 13.281306 7.097597 -0.405395 47.861043 0.59090400E+03 0.14794663E+05 10.991727 7.747933 -0.058474 1.972407 0.998355 30.636358 86.891292 0.642143 0.380966 -1.103235 0.008379 -0.015789 -0.027659 0.032932 0.035871 0.014293 -0.021195 0.022814 -0.067183 -0.050050 0.001196 0.048853 14.930117 9.706866 3.264966 0.133397 9.149288 3.300409 25.934197 0.000002 110 N 7.850108 13.462576 5.020004 -0.241563 44.842775 0.54063276E+03 0.13240059E+05 10.562335 7.424429 0.056385 2.012707 0.999718 29.305680 82.236361 0.654129 0.382345 -1.102104 -0.112594 -0.067357 0.012720 0.131818 0.041431 0.030383 0.028724 0.033582 -0.055709 -0.042653 -0.030063 0.072716 14.237490 11.178156 3.754110 -3.851518 8.426283 -0.713057 23.108031 0.000001 111 N 1.728012 1.007997 0.834339 -0.204243 40.627609 0.52871027E+03 0.12890338E+05 10.090148 7.452676 -0.008099 2.015492 0.998439 28.529697 80.169141 0.637707 0.393947 -1.092689 0.052800 -0.079696 0.073578 0.120635 -0.053662 0.039132 -0.014076 0.027511 -0.047876 -0.054092 -0.025821 0.079913 13.120224 17.139979 1.660859 -4.684978 10.025541 -5.123003 12.195151 0.000002 112 N 10.232565 14.465878 2.359516 -0.405405 47.865734 0.59095671E+03 0.14796615E+05 10.993307 7.748885 -0.058338 1.972454 0.998356 30.637481 86.902131 0.642015 0.381026 -1.103169 0.018907 -0.001637 -0.026897 0.032918 -0.010729 0.033444 -0.028262 -0.011374 -0.067459 -0.049964 0.001072 0.048892 14.932637 19.191217 2.272964 -7.135360 10.042626 -5.934184 15.564067 0.000002 113 N -3.124812 14.462580 1.546766 -0.241605 44.850971 0.54070110E+03 0.13242503E+05 10.564754 7.425631 0.056199 2.012640 0.999718 29.307952 82.252274 0.653962 0.382420 -1.102020 -0.080646 0.089431 -0.053557 0.131795 -0.016797 0.007552 -0.051643 -0.058924 0.041767 -0.042809 -0.030026 0.072835 14.241530 22.750722 -0.667989 -4.743610 8.915223 -3.466298 11.058644 0.000001 114 N 7.506218 13.776011 11.791231 -0.204237 40.627846 0.52871066E+03 0.12890387E+05 10.090296 7.452783 -0.008079 2.015502 0.998440 28.529601 80.169744 0.637688 0.393958 -1.092678 -0.035659 0.067965 -0.093072 0.120636 -0.008233 0.025430 -0.024675 0.029934 0.203585 -0.054205 -0.025790 0.079995 13.120481 6.181810 -1.865527 1.105947 19.983962 3.452555 13.195671 0.000002 115 N 7.070389 15.899676 12.275072 -0.405367 47.866655 0.59096380E+03 0.14796879E+05 10.993701 7.749095 -0.058337 1.972462 0.998356 30.636863 86.901432 0.641984 0.381042 -1.103154 0.017743 -0.023457 -0.014796 0.032924 0.013215 0.028105 -0.030770 -0.018345 0.073867 -0.050036 0.001092 0.048944 14.933418 7.019484 -3.716398 0.543439 23.941109 5.094109 13.839662 0.000002 116 N 7.172896 14.421946 10.626712 -0.241610 44.851137 0.54070795E+03 0.13242613E+05 10.564493 7.425486 0.056222 2.012647 0.999718 29.307576 82.249019 0.653999 0.382400 -1.102043 0.022018 -0.049313 0.120226 0.131799 -0.022961 0.009494 -0.050091 -0.059530 0.007934 -0.042806 -0.030010 0.072817 14.241180 6.253847 -1.506886 1.284578 17.788365 6.200668 18.681328 0.000001 117 N 11.582713 9.348794 11.417874 -0.204282 40.629996 0.52875145E+03 0.12891657E+05 10.090724 7.453128 -0.008105 2.015477 0.998441 28.530764 80.174397 0.637664 0.393964 -1.092672 0.076261 0.086231 0.035952 0.120599 0.035999 0.000649 0.031357 -0.098494 -0.058583 -0.054257 -0.025626 0.079883 13.120984 19.434295 -4.026744 1.581058 13.666501 1.393668 6.262155 0.000002 118 N 13.720068 8.751393 11.511848 -0.405369 47.862670 0.59091414E+03 0.14795067E+05 10.992300 7.748177 -0.058376 1.972443 0.998355 30.636140 86.892767 0.642107 0.380983 -1.103215 -0.028288 0.009311 0.014041 0.032925 0.026840 0.032162 0.005728 -0.044074 -0.045030 -0.050008 0.001202 0.048806 14.931230 24.226782 -5.411225 0.492905 14.224686 1.621685 6.342223 0.000002 119 N 12.305512 10.413691 11.895365 -0.241541 44.845344 0.54065378E+03 0.13240950E+05 10.563587 7.425144 0.056346 2.012699 0.999718 29.306408 82.244609 0.654010 0.382403 -1.102041 -0.053957 -0.107489 -0.053949 0.131817 0.042797 0.026183 0.022220 0.050186 -0.066084 -0.042679 -0.030025 0.072704 14.239543 17.291046 -5.996929 -0.030862 18.911446 3.004029 6.516137 0.000001 120 N 7.357407 9.344884 7.704620 -0.204268 40.629193 0.52874036E+03 0.12891213E+05 10.090303 7.452897 -0.008218 2.015446 0.998440 28.530166 80.170039 0.637699 0.393948 -1.092692 -0.093385 -0.074518 -0.016491 0.120605 0.046941 -0.030526 -0.016913 0.024376 -0.130810 -0.054183 -0.025766 0.079949 13.120271 9.837579 3.271294 0.402514 8.171868 1.369154 21.351366 0.000002 121 N 6.986724 8.733313 5.601629 -0.405395 47.861196 0.59090609E+03 0.14794731E+05 10.991753 7.747949 -0.058481 1.972403 0.998355 30.636420 86.891554 0.642142 0.380966 -1.103234 -0.008379 0.015789 0.027659 0.032932 0.035871 0.014294 -0.021196 0.022814 -0.067183 -0.050050 0.001196 0.048853 14.930155 9.706886 3.264974 0.133402 9.149310 3.300421 25.934268 0.000002 122 N 6.237050 8.552043 7.679222 -0.241563 44.842619 0.54063080E+03 0.13239996E+05 10.562308 7.424413 0.056393 2.012710 0.999718 29.305613 82.236076 0.654130 0.382344 -1.102104 0.112594 0.067357 -0.012720 0.131818 0.041432 0.030383 0.028724 0.033582 -0.055710 -0.042653 -0.030063 0.072716 14.237451 11.178125 3.754097 -3.851506 8.426261 -0.713054 23.107967 0.000001 123 N 12.359146 21.006622 11.864887 -0.204244 40.627807 0.52871320E+03 0.12890429E+05 10.090180 7.452697 -0.008103 2.015489 0.998439 28.529791 80.169495 0.637706 0.393947 -1.092689 -0.052800 0.079696 -0.073578 0.120635 -0.053662 0.039132 -0.014075 0.027511 -0.047876 -0.054091 -0.025821 0.079912 13.120268 17.140036 1.660866 -4.684994 10.025573 -5.123024 12.195193 0.000002 124 N 3.854593 7.548741 10.339710 -0.405405 47.865524 0.59095403E+03 0.14796528E+05 10.993270 7.748864 -0.058327 1.972458 0.998356 30.637401 86.901781 0.642017 0.381025 -1.103169 -0.018907 0.001637 0.026897 0.032918 -0.010729 0.033444 -0.028262 -0.011374 -0.067458 -0.049963 0.001072 0.048892 14.932581 19.191137 2.272951 -7.135326 10.042594 -5.934162 15.564013 0.000002 125 N 17.211970 7.552039 11.152460 -0.241605 44.850944 0.54070089E+03 0.13242497E+05 10.564752 7.425631 0.056198 2.012639 0.999718 29.307950 82.252280 0.653962 0.382420 -1.102020 0.080646 -0.089431 0.053557 0.131795 -0.016797 0.007552 -0.051643 -0.058924 0.041767 -0.042809 -0.030026 0.072835 14.241522 22.750702 -0.667993 -4.743600 8.915222 -3.466298 11.058641 0.000001 126 N 6.580940 8.238608 0.907995 -0.204236 40.627643 0.52870780E+03 0.12890299E+05 10.090264 7.452764 -0.008076 2.015504 0.998440 28.529511 80.169412 0.637688 0.393958 -1.092678 0.035659 -0.067965 0.093072 0.120636 -0.008233 0.025430 -0.024675 0.029934 0.203586 -0.054205 -0.025790 0.079995 13.120433 6.181792 -1.865518 1.105944 19.983877 3.452538 13.195629 0.000002 127 N 7.016769 6.114943 0.424154 -0.405367 47.866648 0.59096378E+03 0.14796879E+05 10.993700 7.749096 -0.058339 1.972462 0.998356 30.636862 86.901435 0.641984 0.381042 -1.103154 -0.017743 0.023457 0.014796 0.032924 0.013214 0.028104 -0.030771 -0.018345 0.073867 -0.050036 0.001092 0.048944 14.933416 7.019483 -3.716394 0.543441 23.941098 5.094111 13.839667 0.000002 128 N 6.914262 7.592673 2.072514 -0.241610 44.851234 0.54070918E+03 0.13242651E+05 10.564508 7.425495 0.056220 2.012646 0.999718 29.307611 82.249150 0.653998 0.382400 -1.102043 -0.022018 0.049313 -0.120226 0.131799 -0.022961 0.009494 -0.050090 -0.059531 0.007933 -0.042806 -0.030011 0.072817 14.241202 6.253854 -1.506887 1.284580 17.788396 6.200683 18.681356 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000348 The total net atomic charge of the unit cell is 0.000005 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= 300336 The rms potential error without charges in kcal/mol is= 1.77405 The rms potential error with partial charges in kcal/mol is= 0.39105 The RRMSE value at monopole order= 0.22043 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37339 The RRMSE value at monopole order with cloud penetration is= 0.21047 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22802 The RRMSE value at dipole order= 0.12853 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22688 The RRMSE value at dipole order with cloud penetration= 0.12789 ****************************************************** 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.