104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.428700 0.000000 0.000000 }, { 3.785233 11.074049 0.000000 }, { 0.048925 5.966759 11.457317 }] Cu 10.335556 14.698078 10.540159 0.281728 Cu 5.715218 4.450332 5.751573 0.234172 Cu 9.203025 5.224653 2.336147 0.300420 Cu 4.927302 2.342730 0.917158 0.281718 Cu 9.547640 12.590476 5.705744 0.234169 Cu 6.059833 11.816155 9.121170 0.300411 H 2.851498 5.711231 0.776806 0.176745 H 2.528238 7.064975 1.498617 0.174998 H 4.018074 6.650125 1.244265 0.174451 H 5.067805 5.796024 3.185134 0.296105 H 7.340707 6.079671 9.020346 0.292684 H 2.672006 4.152347 6.676179 0.173327 H 1.274310 4.122978 5.966971 0.164286 H 6.073911 14.021658 5.749282 0.179186 H 11.865428 5.732657 2.706218 0.140672 H 11.618295 4.897680 4.005478 0.138034 H 2.184731 2.870788 2.210116 0.122503 H 1.466214 1.131544 0.865027 0.098861 H 10.658558 0.942430 0.340282 0.117809 H 8.132833 2.538356 1.835462 0.150056 H 8.365930 3.425477 0.568283 0.139710 H 7.700796 8.485706 8.464666 0.183084 H 8.151911 9.429859 9.633312 0.176439 H 9.203335 8.520099 8.909210 0.170627 H 11.458777 9.651780 1.732346 0.167388 H 12.287044 10.853674 2.302921 0.173157 H 10.719737 10.905045 2.314378 0.174925 H 12.411360 11.329577 10.680511 0.176745 H 12.734620 9.975833 9.958700 0.174997 H 11.244784 10.390683 10.213052 0.174451 H 10.195053 11.244784 8.272183 0.296105 H 7.922151 10.961137 2.436971 0.292685 H 12.590852 12.888461 4.781138 0.173326 H 13.988548 12.917830 5.490346 0.164286 H 9.188947 3.019150 5.708035 0.179185 H 3.397430 11.308151 8.751099 0.140672 H 3.644563 12.143128 7.451839 0.138034 H 13.078127 14.170020 9.247201 0.122503 H 13.796644 15.909264 10.592290 0.098860 H 4.604300 16.098378 11.117035 0.117808 H 7.130025 14.502452 9.621855 0.150055 H 6.896928 13.615331 10.889034 0.139710 H 7.562062 8.555102 2.992651 0.183085 H 7.110947 7.610949 1.824005 0.176439 H 6.059523 8.520709 2.548107 0.170627 H 3.804081 7.389028 9.724971 0.167388 H 2.975814 6.187134 9.154396 0.173157 H 4.543121 6.135763 9.142939 0.174925 C 3.140305 6.326407 1.456225 -0.526123 C 3.171720 5.638800 2.757776 0.233460 C 2.170789 5.075141 3.555205 -0.133423 C 2.790894 4.621057 4.690626 0.222399 C 2.202346 3.894313 5.878749 -0.522866 C 12.136452 4.933952 3.186280 -0.306833 C 11.790963 3.755826 2.363644 0.301695 C 1.292829 2.804259 1.956910 -0.215209 C 0.859639 1.764998 1.175521 -0.020701 C 10.959174 1.659772 0.850133 -0.225754 C 10.084348 2.607682 1.277491 0.298601 C 8.608164 2.587568 0.992204 -0.315811 C 8.294748 8.577444 9.212829 -0.524081 C 8.028192 7.485955 10.198158 0.231947 C 8.130809 1.444601 0.103116 -0.134478 C 11.500724 11.236146 0.483499 0.217853 C 11.490719 10.606054 1.827442 -0.527764 C 6.021751 4.042066 7.544643 -0.117022 C 7.871630 5.142374 3.620512 -0.155674 C 9.980061 7.364418 0.270393 -0.142462 C 12.122553 10.714401 10.001092 -0.526123 C 12.091138 11.402008 8.699541 0.233460 C 13.092069 11.965667 7.902112 -0.133423 C 12.471964 12.419751 6.766691 0.222401 C 13.060512 13.146495 5.578568 -0.522866 C 3.126406 12.106856 8.271037 -0.306833 C 3.471895 13.284982 9.093673 0.301695 C 13.970029 14.236549 9.500407 -0.215209 C 14.403219 15.275810 10.281796 -0.020700 C 4.303684 15.381036 10.607184 -0.225754 C 5.178510 14.433126 10.179826 0.298601 C 6.654694 14.453240 10.465113 -0.315810 C 6.968110 8.463364 2.244488 -0.524082 C 7.234666 9.554853 1.259159 0.231948 C 7.132049 15.596207 11.354201 -0.134477 C 3.762134 5.804662 10.973818 0.217855 C 3.772139 6.434754 9.629875 -0.527764 C 9.241107 12.998742 3.912674 -0.117029 C 7.391228 11.898434 7.836805 -0.155666 C 5.282797 9.676390 11.186924 -0.142474 N 4.099140 4.850446 4.650525 -0.177506 N 4.301878 5.506483 3.452090 -0.198866 N 10.500505 3.648971 2.009613 -0.311975 N 7.535131 6.285663 9.832669 -0.202094 N 11.162584 16.504803 10.881014 -0.195055 N 10.028998 14.917063 8.644546 -0.315998 N 7.070534 5.015800 4.423670 -0.300347 N 9.726364 6.529186 1.060948 -0.337276 N 11.163718 12.190362 6.806792 -0.177507 N 10.960980 11.534325 8.005227 -0.198865 N 4.762353 13.391837 9.447704 -0.311973 N 7.727727 10.755145 1.624648 -0.202092 N 4.100274 0.536005 0.576303 -0.195056 N 5.233860 2.123745 2.812771 -0.315993 N 8.192324 12.025008 7.033647 -0.300350 N 5.536494 10.511622 10.396369 -0.337261 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 10.335556 14.698078 10.540159 0.281728 110.681620 0.18766606E+04 0.59852776E+05 19.613347 15.033579 1.087401 2.115431 0.999138 54.648024 150.097661 0.425243 0.451617 -1.108035 -0.019569 0.081471 -0.083157 0.118049 -0.070729 -0.055784 0.000946 0.168709 -0.119940 -0.097406 -0.047805 0.145211 23.849089 16.344518 5.048108 -0.595736 29.753689 -6.495666 25.449059 0.000060 2 Cu 5.715218 4.450332 5.751573 0.234172 130.384129 0.20208684E+04 0.66060647E+05 22.099515 15.836731 0.652775 1.965197 0.998615 57.773498 163.906681 0.402603 0.465398 -1.093004 0.023099 0.001325 -0.134074 0.136055 0.006925 -0.009552 0.038396 -0.176287 -0.031981 -0.084929 -0.021239 0.106169 28.663083 23.720776 -1.076241 5.279172 14.648573 -6.074860 47.619899 0.000012 3 Cu 9.203025 5.224653 2.336147 0.300420 117.239892 0.18185285E+04 0.57718304E+05 20.540930 14.934023 0.755253 2.019807 0.998971 54.720840 151.419896 0.419612 0.459901 -1.099686 0.077848 -0.007487 -0.086976 0.116967 0.084913 0.075197 0.044385 0.065807 0.067417 -0.102715 -0.040204 0.142919 25.835076 27.627866 -0.134015 -12.000276 24.839966 -6.649879 25.037396 0.000019 4 Cu 4.927302 2.342730 0.917158 0.281718 110.686176 0.18767448E+04 0.59856076E+05 19.613685 15.033773 1.087531 2.115456 0.999138 54.649640 150.102386 0.425247 0.451608 -1.108042 0.019569 -0.081485 0.083164 0.118064 -0.070724 -0.055787 0.000933 0.168688 -0.119924 -0.097408 -0.047790 0.145198 23.849560 16.344783 5.048221 -0.595750 29.754250 -6.495897 25.449648 0.000072 5 Cu 9.547640 12.590476 5.705744 0.234169 130.388165 0.20209281E+04 0.66063051E+05 22.099829 15.836870 0.652838 1.965208 0.998615 57.774638 163.910211 0.402605 0.465392 -1.093008 -0.023100 -0.001323 0.134092 0.136074 0.006920 -0.009545 0.038387 -0.176284 -0.031936 -0.084932 -0.021225 0.106157 28.663589 23.721109 -1.076269 5.279314 14.648748 -6.075037 47.620910 0.000014 6 Cu 6.059833 11.816155 9.121170 0.300411 117.240029 0.18185278E+04 0.57718285E+05 20.540975 14.934042 0.755227 2.019799 0.998971 54.720754 151.419757 0.419611 0.459903 -1.099685 -0.077845 0.007486 0.086974 0.116963 0.084913 0.075203 0.044388 0.065807 0.067412 -0.102714 -0.040212 0.142926 25.835170 27.627912 -0.133975 -12.000335 24.840058 -6.649961 25.037540 0.000019 7 H 2.851498 5.711231 0.776806 0.176745 0.817073 0.59622854E+01 0.55133590E+02 1.527646 1.492216 -0.902893 2.476683 0.998869 3.325288 9.447239 0.472956 1.400495 -0.683719 -0.002654 -0.011715 -0.007682 0.014258 0.004646 -0.002233 0.003071 -0.000546 0.011412 -0.007765 0.002573 0.005192 1.531584 1.355737 0.167908 0.192065 1.517589 0.275248 1.721426 0.000002 8 H 2.528238 7.064975 1.498617 0.174998 0.910336 0.66693837E+01 0.62296231E+02 1.541608 1.501004 -0.764586 2.538774 0.999972 3.083554 8.303269 0.517632 1.266803 -0.713783 -0.010586 0.008901 0.005543 0.014900 -0.004711 -0.004859 0.003301 -0.002204 -0.006950 -0.006151 -0.002718 0.008869 1.550998 1.559332 -0.364360 0.014101 1.801762 -0.094050 1.291900 0.000006 9 H 4.018074 6.650125 1.244265 0.174451 0.840351 0.59650403E+01 0.54931839E+02 1.537106 1.477540 -0.816106 2.522394 0.999301 3.216316 8.993281 0.484617 1.372449 -0.690108 0.016201 0.000469 -0.002485 0.016397 0.001096 0.000445 -0.002527 0.014880 0.003144 -0.008712 0.001704 0.007009 1.562704 1.887533 0.311113 -0.195889 1.418443 -0.166226 1.382136 0.000004 10 H 5.067805 5.796024 3.185134 0.296105 0.572342 0.35053384E+01 0.28699116E+02 1.261561 1.192356 -1.125120 2.457400 0.999839 2.655039 7.358884 0.491875 1.520943 -0.662390 0.034783 0.013300 -0.016579 0.040763 0.008140 -0.004671 -0.012509 0.013286 0.017950 -0.017790 0.000053 0.017736 1.292897 1.641695 0.192100 -0.119030 1.124960 -0.107350 1.112037 0.000003 11 H 7.340707 6.079671 9.020346 0.292684 0.618161 0.38833262E+01 0.32389858E+02 1.296287 1.230999 -1.108163 2.463477 0.999872 2.611997 7.141314 0.501832 1.463331 -0.673532 -0.006986 -0.004617 -0.040708 0.041560 0.004852 -0.000594 -0.007676 -0.017326 0.047853 -0.017965 -0.001345 0.019309 1.321832 1.146887 0.091611 0.168663 1.222340 0.221554 1.596270 0.000004 12 H 2.672006 4.152347 6.676179 0.173327 0.958581 0.68835278E+01 0.65718260E+02 1.676823 1.584843 -1.055988 2.401050 0.998244 3.378025 9.625636 0.468855 1.368337 -0.690443 0.008805 0.003529 0.010630 0.014247 0.000886 0.001985 0.000262 -0.006210 0.020510 -0.006919 -0.000227 0.007145 1.729574 1.548186 0.109990 0.366457 1.356869 0.163778 2.283667 0.000001 13 H 1.274310 4.122978 5.966971 0.164286 0.899830 0.64185166E+01 0.58779582E+02 1.468757 1.424580 -0.702887 2.559196 0.999988 2.963457 7.642957 0.564084 1.185688 -0.733116 -0.011306 0.005371 -0.000759 0.012540 -0.003260 -0.001695 -0.002694 0.003945 -0.001063 -0.005571 0.001576 0.003995 1.472176 1.876700 -0.110948 -0.074718 1.192072 -0.024413 1.347755 0.000002 14 H 6.073911 14.021658 5.749282 0.179186 0.963767 0.74306848E+01 0.71826591E+02 1.648539 1.623865 -0.887625 2.487117 0.999223 3.238355 9.083094 0.476154 1.330767 -0.699960 0.007282 -0.015580 -0.003915 0.017638 -0.002199 -0.001250 0.003202 -0.009483 0.000545 -0.005380 -0.001486 0.006867 1.631946 1.378863 -0.055757 -0.011766 2.052282 0.008864 1.464694 0.000002 15 H 11.865428 5.732657 2.706218 0.140672 1.125918 0.86888327E+01 0.87741966E+02 1.849906 1.767137 -1.085057 2.370121 0.995638 3.651637 10.627850 0.450039 1.347753 -0.694529 -0.000584 0.024781 -0.015391 0.029177 0.000784 0.000578 -0.001727 -0.017437 -0.001690 -0.008527 -0.000801 0.009328 1.894337 1.774951 -0.211742 0.202062 2.149493 -0.395189 1.758566 0.000004 16 H 11.618295 4.897680 4.005478 0.138034 1.203294 0.94952509E+01 0.97119691E+02 1.871559 1.801383 -1.019399 2.398356 0.996861 3.546838 10.075001 0.467271 1.281554 -0.709970 -0.007504 -0.002004 0.024481 0.025683 0.003700 -0.005310 0.003384 -0.005330 0.018166 -0.010035 0.001493 0.008542 1.896082 1.904200 0.036414 -0.305364 1.516756 -0.038595 2.267290 0.000002 17 H 2.184731 2.870788 2.210116 0.122503 1.083270 0.79866654E+01 0.79527261E+02 1.820778 1.710363 -1.491832 2.167294 0.993686 3.914310 11.575502 0.447830 1.373544 -0.686402 0.030359 -0.004290 0.011205 0.032644 -0.006318 0.006804 0.004050 0.007996 -0.017332 -0.012429 0.000946 0.011483 1.878186 2.511321 0.084701 0.320895 1.574385 0.149442 1.548851 0.000003 18 H 1.466214 1.131544 0.865027 0.098861 1.057912 0.72680978E+01 0.70321146E+02 1.763751 1.608377 -1.188113 2.308431 0.994522 3.747709 10.741401 0.474302 1.334708 -0.694931 0.024049 -0.024541 -0.012497 0.036562 -0.003930 0.003820 0.009439 0.000561 -0.008628 -0.012584 0.003716 0.008868 1.849882 2.023712 -0.588288 -0.240114 2.071423 0.364449 1.454510 0.000005 19 H 10.658558 0.942430 0.340282 0.117809 1.013265 0.71689004E+01 0.68838206E+02 1.687130 1.578841 -1.199749 2.304800 0.996181 3.603570 10.151190 0.489185 1.303934 -0.701892 -0.004521 -0.027456 -0.016642 0.032423 -0.002394 -0.002131 0.011062 -0.010700 -0.017774 -0.012018 -0.002895 0.014912 1.740239 1.602697 0.219536 0.178460 2.069488 0.494687 1.548532 0.000004 20 H 8.132833 2.538356 1.835462 0.150056 0.909992 0.68506851E+01 0.66041753E+02 1.678821 1.627325 -1.278003 2.290675 0.992565 3.709034 11.004717 0.438304 1.449592 -0.673187 -0.016701 -0.007479 0.025160 0.031111 0.002374 -0.007093 -0.002555 0.000936 0.027139 -0.007756 -0.005008 0.012764 1.712787 1.709498 0.064356 -0.324308 1.475269 0.022651 1.953592 0.000001 21 H 8.365930 3.425477 0.568283 0.139710 1.016752 0.79054723E+01 0.78904403E+02 1.796262 1.738285 -1.349089 2.247350 0.991474 3.884802 11.687726 0.428141 1.433327 -0.675804 -0.008606 0.019898 -0.016939 0.027513 -0.000713 0.003647 -0.006045 -0.007556 -0.001250 -0.006942 -0.001878 0.008820 1.837610 1.650491 -0.142086 0.141900 2.174329 -0.216026 1.688010 0.000004 22 H 7.700796 8.485706 8.464666 0.183084 0.999061 0.74454266E+01 0.71412957E+02 1.647359 1.594065 -0.769185 2.548323 0.999936 3.056467 8.312602 0.498959 1.279835 -0.712680 -0.012124 -0.002213 -0.009595 0.015619 0.005071 0.002745 -0.000619 0.001041 0.002180 -0.006246 0.000877 0.005368 1.648195 1.629265 0.045118 0.387557 1.436195 -0.007469 1.879126 0.000007 23 H 8.151911 9.429859 9.633312 0.176439 0.972869 0.72741202E+01 0.70942312E+02 1.731790 1.658684 -1.376937 2.247928 0.995359 3.628065 10.707971 0.442796 1.418332 -0.679163 -0.003975 0.010054 0.011209 0.015573 0.004892 -0.002909 0.003651 -0.002188 0.016519 -0.009186 0.002068 0.007118 1.762614 1.455811 -0.116333 -0.055152 2.281478 0.228103 1.550553 0.000004 24 H 9.203335 8.520099 8.909210 0.170627 0.920964 0.66168350E+01 0.60878662E+02 1.478794 1.436256 -0.691266 2.565619 0.999977 2.923110 7.484026 0.569438 1.169081 -0.737879 0.011929 -0.002193 -0.003355 0.012585 -0.002274 -0.002235 -0.000981 0.006523 -0.007604 -0.004405 -0.001266 0.005671 1.482769 1.874074 0.039211 -0.236422 1.277267 -0.034915 1.296967 0.000009 25 H 11.458777 9.651780 1.732346 0.167388 1.035488 0.75703562E+01 0.72990108E+02 1.667520 1.585703 -1.185200 2.324027 0.998473 3.323293 9.092800 0.510035 1.245543 -0.716787 -0.001095 -0.013384 -0.000820 0.013454 -0.001644 -0.001379 -0.008037 -0.006592 0.004748 -0.007385 -0.002713 0.010098 1.702648 1.369251 0.023213 0.001893 2.373674 0.080542 1.365019 0.000006 26 H 12.287044 10.853674 2.302921 0.173157 0.909443 0.64997920E+01 0.59839729E+02 1.495693 1.447102 -0.710355 2.564214 0.999995 2.953349 7.690800 0.550663 1.208175 -0.728116 0.010094 0.005853 0.003728 0.012250 0.003161 0.003094 -0.003301 -0.000687 -0.001609 -0.006391 0.002792 0.003599 1.503977 1.736672 0.182637 0.296585 1.324850 0.106079 1.450409 0.000007 27 H 10.719737 10.905045 2.314378 0.174925 0.977076 0.72213400E+01 0.69855658E+02 1.705309 1.629498 -1.111766 2.375617 0.997378 3.431994 9.881526 0.459200 1.378862 -0.688317 -0.012826 0.006197 0.003674 0.014711 -0.001519 -0.001461 -0.003098 0.002069 -0.010960 -0.005711 0.002040 0.003670 1.734614 2.065602 -0.241920 -0.409266 1.483846 0.184326 1.654393 0.000004 28 H 12.411360 11.329577 10.680511 0.176745 0.817073 0.59622833E+01 0.55133558E+02 1.527645 1.492215 -0.902891 2.476684 0.998869 3.325284 9.447222 0.472957 1.400494 -0.683719 0.002654 0.011715 0.007681 0.014258 0.004646 -0.002233 0.003071 -0.000546 0.011412 -0.007764 0.002573 0.005192 1.531583 1.355736 0.167908 0.192065 1.517588 0.275248 1.721426 0.000002 29 H 12.734620 9.975833 9.958700 0.174997 0.910342 0.66694341E+01 0.62296837E+02 1.541616 1.501011 -0.764592 2.538771 0.999972 3.083566 8.303318 0.517630 1.266805 -0.713783 0.010586 -0.008901 -0.005543 0.014900 -0.004711 -0.004859 0.003301 -0.002204 -0.006950 -0.006151 -0.002718 0.008870 1.551006 1.559340 -0.364364 0.014102 1.801772 -0.094052 1.291906 0.000006 30 H 11.244784 10.390683 10.213052 0.174451 0.840351 0.59650428E+01 0.54931864E+02 1.537106 1.477540 -0.816107 2.522393 0.999301 3.216316 8.993279 0.484618 1.372448 -0.690108 -0.016201 -0.000469 0.002485 0.016397 0.001096 0.000445 -0.002527 0.014880 0.003144 -0.008712 0.001704 0.007009 1.562704 1.887533 0.311113 -0.195889 1.418442 -0.166226 1.382136 0.000004 31 H 10.195053 11.244784 8.272183 0.296105 0.572340 0.35053239E+01 0.28698966E+02 1.261558 1.192353 -1.125119 2.457401 0.999839 2.655032 7.358859 0.491875 1.520943 -0.662390 -0.034783 -0.013300 0.016579 0.040763 0.008140 -0.004671 -0.012509 0.013286 0.017950 -0.017790 0.000054 0.017736 1.292894 1.641690 0.192099 -0.119029 1.124958 -0.107350 1.112035 0.000003 32 H 7.922151 10.961137 2.436971 0.292685 0.618162 0.38833323E+01 0.32389949E+02 1.296291 1.231003 -1.108163 2.463477 0.999872 2.612006 7.141363 0.501829 1.463338 -0.673531 0.006986 0.004617 0.040708 0.041560 0.004852 -0.000594 -0.007676 -0.017327 0.047852 -0.017965 -0.001344 0.019309 1.321837 1.146891 0.091611 0.168664 1.222344 0.221555 1.596276 0.000004 33 H 12.590852 12.888461 4.781138 0.173326 0.958597 0.68836814E+01 0.65720130E+02 1.676845 1.584863 -1.056022 2.401031 0.998243 3.378068 9.625806 0.468851 1.368339 -0.690442 -0.008804 -0.003529 -0.010630 0.014247 0.000886 0.001984 0.000262 -0.006212 0.020512 -0.006920 -0.000226 0.007146 1.729597 1.548205 0.109992 0.366464 1.356884 0.163781 2.283702 0.000001 34 H 13.988548 12.917830 5.490346 0.164286 0.899828 0.64184966E+01 0.58779352E+02 1.468755 1.424578 -0.702883 2.559198 0.999988 2.963454 7.642946 0.564085 1.185688 -0.733116 0.011306 -0.005371 0.000759 0.012541 -0.003260 -0.001695 -0.002694 0.003944 -0.001063 -0.005571 0.001576 0.003995 1.472173 1.876697 -0.110947 -0.074717 1.192070 -0.024413 1.347753 0.000002 35 H 9.188947 3.019150 5.708035 0.179185 0.963763 0.74306485E+01 0.71826146E+02 1.648535 1.623861 -0.887618 2.487121 0.999223 3.238348 9.083066 0.476155 1.330768 -0.699961 -0.007283 0.015580 0.003915 0.017638 -0.002199 -0.001250 0.003202 -0.009483 0.000544 -0.005380 -0.001487 0.006867 1.631942 1.378859 -0.055756 -0.011765 2.052276 0.008865 1.464691 0.000002 36 H 3.397430 11.308151 8.751099 0.140672 1.125916 0.86888087E+01 0.87741641E+02 1.849902 1.767133 -1.085053 2.370122 0.995638 3.651631 10.627819 0.450040 1.347750 -0.694529 0.000584 -0.024781 0.015391 0.029177 0.000784 0.000578 -0.001727 -0.017437 -0.001690 -0.008527 -0.000801 0.009328 1.894333 1.774948 -0.211741 0.202062 2.149488 -0.395188 1.758562 0.000004 37 H 3.644563 12.143128 7.451839 0.138034 1.203286 0.94951631E+01 0.97118553E+02 1.871550 1.801374 -1.019388 2.398362 0.996861 3.546823 10.074941 0.467272 1.281553 -0.709970 0.007505 0.002004 -0.024481 0.025684 0.003700 -0.005310 0.003384 -0.005330 0.018166 -0.010035 0.001493 0.008542 1.896072 1.904190 0.036414 -0.305361 1.516749 -0.038595 2.267277 0.000002 38 H 13.078127 14.170020 9.247201 0.122503 1.083252 0.79864968E+01 0.79525147E+02 1.820758 1.710346 -1.491803 2.167310 0.993686 3.914262 11.575321 0.447832 1.373545 -0.686402 -0.030359 0.004290 -0.011204 0.032644 -0.006318 0.006803 0.004050 0.007998 -0.017332 -0.012429 0.000945 0.011483 1.878165 2.511289 0.084700 0.320890 1.574369 0.149440 1.548836 0.000002 39 H 13.796644 15.909264 10.592290 0.098860 1.057910 0.72680768E+01 0.70320858E+02 1.763745 1.608373 -1.188109 2.308433 0.994522 3.747698 10.741346 0.474303 1.334705 -0.694932 -0.024049 0.024541 0.012497 0.036562 -0.003930 0.003820 0.009438 0.000561 -0.008629 -0.012584 0.003716 0.008868 1.849876 2.023705 -0.588285 -0.240114 2.071416 0.364447 1.454506 0.000005 40 H 4.604300 16.098378 11.117035 0.117808 1.013267 0.71689199E+01 0.68838438E+02 1.687132 1.578843 -1.199751 2.304798 0.996181 3.603575 10.151206 0.489185 1.303934 -0.701892 0.004521 0.027456 0.016642 0.032423 -0.002394 -0.002131 0.011062 -0.010700 -0.017774 -0.012018 -0.002895 0.014913 1.740241 1.602699 0.219537 0.178460 2.069491 0.494688 1.548534 0.000004 41 H 7.130025 14.502452 9.621855 0.150055 0.909987 0.68506303E+01 0.66041072E+02 1.678814 1.627318 -1.277988 2.290682 0.992566 3.709011 11.004625 0.438305 1.449592 -0.673187 0.016701 0.007479 -0.025160 0.031111 0.002373 -0.007093 -0.002555 0.000936 0.027138 -0.007755 -0.005008 0.012763 1.712779 1.709490 0.064356 -0.324305 1.475263 0.022652 1.953583 0.000002 42 H 6.896928 13.615331 10.889034 0.139710 1.016746 0.79054056E+01 0.78903555E+02 1.796254 1.738277 -1.349077 2.247356 0.991474 3.884783 11.687648 0.428143 1.433327 -0.675804 0.008606 -0.019898 0.016939 0.027513 -0.000713 0.003647 -0.006044 -0.007556 -0.001251 -0.006942 -0.001878 0.008820 1.837601 1.650483 -0.142085 0.141898 2.174318 -0.216025 1.688003 0.000004 43 H 7.562062 8.555102 2.992651 0.183085 0.999066 0.74454832E+01 0.71413671E+02 1.647368 1.594074 -0.769189 2.548321 0.999936 3.056478 8.312655 0.498956 1.279838 -0.712679 0.012124 0.002213 0.009595 0.015619 0.005071 0.002745 -0.000619 0.001041 0.002180 -0.006245 0.000877 0.005368 1.648204 1.629274 0.045118 0.387560 1.436202 -0.007469 1.879137 0.000007 44 H 7.110947 7.610949 1.824005 0.176439 0.972875 0.72741805E+01 0.70943048E+02 1.731797 1.658690 -1.376948 2.247921 0.995359 3.628081 10.708030 0.442795 1.418331 -0.679163 0.003975 -0.010054 -0.011209 0.015573 0.004892 -0.002909 0.003651 -0.002188 0.016519 -0.009186 0.002068 0.007118 1.762621 1.455816 -0.116333 -0.055152 2.281490 0.228104 1.550558 0.000004 45 H 6.059523 8.520709 2.548107 0.170627 0.920963 0.66168184E+01 0.60878474E+02 1.478792 1.436254 -0.691265 2.565620 0.999977 2.923107 7.484017 0.569438 1.169082 -0.737878 -0.011929 0.002193 0.003356 0.012585 -0.002274 -0.002235 -0.000981 0.006523 -0.007604 -0.004405 -0.001266 0.005671 1.482768 1.874072 0.039211 -0.236422 1.277266 -0.034915 1.296965 0.000009 46 H 3.804081 7.389028 9.724971 0.167388 1.035505 0.75705148E+01 0.72991995E+02 1.667535 1.585716 -1.185227 2.324012 0.998473 3.323326 9.092903 0.510035 1.245537 -0.716788 0.001094 0.013384 0.000819 0.013453 -0.001644 -0.001379 -0.008038 -0.006592 0.004748 -0.007386 -0.002713 0.010099 1.702662 1.369262 0.023214 0.001894 2.373696 0.080542 1.365029 0.000006 47 H 2.975814 6.187134 9.154396 0.173157 0.909439 0.64997559E+01 0.59839296E+02 1.495687 1.447096 -0.710353 2.564215 0.999995 2.953342 7.690768 0.550665 1.208173 -0.728116 -0.010094 -0.005853 -0.003728 0.012250 0.003161 0.003093 -0.003301 -0.000687 -0.001608 -0.006390 0.002792 0.003599 1.503971 1.736664 0.182636 0.296583 1.324845 0.106078 1.450404 0.000007 48 H 4.543121 6.135763 9.142939 0.174925 0.977068 0.72212651E+01 0.69854702E+02 1.705296 1.629486 -1.111753 2.375623 0.997379 3.431972 9.881423 0.459203 1.378856 -0.688319 0.012826 -0.006197 -0.003674 0.014710 -0.001519 -0.001461 -0.003099 0.002069 -0.010957 -0.005711 0.002041 0.003670 1.734600 2.065583 -0.241918 -0.409260 1.483836 0.184324 1.654380 0.000004 49 C 3.140305 6.326407 1.456225 -0.526123 28.477025 0.44702699E+03 0.10580256E+05 7.883011 6.820108 0.179803 2.025042 0.996832 31.908802 91.962573 0.663229 0.390193 -1.081930 0.003104 -0.032365 0.049241 0.059007 0.004376 -0.012167 -0.015107 0.038889 0.035690 -0.030745 0.002307 0.028438 8.492926 6.799394 0.220085 0.012155 8.233325 -2.888338 10.446059 0.000001 50 C 3.171720 5.638800 2.757776 0.233460 29.885614 0.35247418E+03 0.78417420E+04 8.532945 6.361418 0.219987 2.096233 0.999573 24.717054 68.508655 0.639454 0.430538 -1.058259 0.038318 0.030886 -0.060845 0.078258 -0.001240 0.037741 -0.035731 0.039119 0.072227 -0.053928 -0.009626 0.063553 9.977382 9.429107 0.887569 0.709309 7.344303 -4.926965 13.158737 0.000005 51 C 2.170789 5.075141 3.555205 -0.133423 40.304683 0.46819972E+03 0.11116293E+05 10.079347 7.096350 0.338075 2.096619 0.999732 28.395979 79.742919 0.639598 0.403339 -1.082081 -0.119358 -0.028164 -0.029983 0.126248 0.008632 0.020955 -0.019704 0.106290 -0.050642 -0.057519 -0.009432 0.066952 12.448817 19.168716 2.295789 4.362491 6.578621 -1.619078 11.599113 0.000006 52 C 2.790894 4.621057 4.690626 0.222399 30.705358 0.35704552E+03 0.79936176E+04 8.733672 6.442158 0.032525 2.031887 0.999420 25.252549 70.922407 0.627648 0.435883 -1.051760 -0.003647 -0.050304 0.064364 0.081771 0.013995 -0.032314 -0.009664 0.001781 0.011677 -0.031549 -0.008702 0.040251 10.279946 10.703830 1.114857 0.174787 6.108002 -3.885532 14.028005 0.000005 53 C 2.202346 3.894313 5.878749 -0.522866 28.501754 0.44825626E+03 0.10626858E+05 7.905004 6.842830 0.157444 2.009982 0.998167 32.281178 93.405662 0.659555 0.391721 -1.079835 0.031837 0.028002 -0.050537 0.065967 -0.005066 -0.014714 -0.018595 0.012750 0.055928 -0.028607 -0.002295 0.030901 8.458581 7.416624 0.641830 -1.088094 6.626567 -1.798791 11.332553 0.000001 54 C 12.136452 4.933952 3.186280 -0.306833 33.350181 0.45390081E+03 0.10886919E+05 9.162157 7.127426 -0.410373 1.845318 0.997291 31.521351 94.334351 0.608452 0.419697 -1.052351 0.079575 -0.023190 -0.001449 0.082898 0.002611 0.006725 -0.009034 0.004529 0.012266 -0.012835 0.001148 0.011687 10.733192 14.079267 2.136741 3.530684 8.923174 1.816364 9.197135 0.000001 55 C 11.790963 3.755826 2.363644 0.301695 29.035082 0.33780146E+03 0.74823798E+04 8.575863 6.374953 0.106692 2.077879 0.999465 24.214162 68.346285 0.612921 0.451153 -1.039452 -0.031063 0.030234 0.010424 0.044584 0.023148 0.008296 -0.010546 -0.027902 0.056636 -0.039142 0.014210 0.024932 10.167249 12.685065 1.202802 2.681878 10.173443 4.041624 7.643241 0.000010 56 C 1.292829 2.804259 1.956910 -0.215209 32.962526 0.45979034E+03 0.10994514E+05 8.963101 7.177073 0.105075 2.005339 0.998877 30.335689 88.806653 0.609711 0.420113 -1.058719 0.005003 -0.031029 -0.011916 0.033613 0.001503 0.015232 -0.015537 -0.001546 0.034479 -0.021583 -0.004240 0.025823 9.863332 11.728544 -0.121199 1.560191 10.523840 3.854016 7.337612 0.000011 57 C 0.859639 1.764998 1.175521 -0.020701 30.790233 0.38991198E+03 0.89559873E+04 8.649367 6.658265 0.052314 2.005314 0.999737 28.069913 80.797766 0.625421 0.426370 -1.053771 -0.020537 0.020842 0.009562 0.030783 -0.002271 0.002745 -0.002692 -0.002823 0.022907 -0.006593 -0.002453 0.009046 9.693375 12.400736 -0.703817 1.054032 10.125471 3.444363 6.553918 0.000007 58 C 10.959174 1.659772 0.850133 -0.225754 33.153111 0.44086625E+03 0.10400064E+05 8.889108 6.954543 0.321858 2.072387 0.999650 29.878447 86.016538 0.631125 0.411397 -1.067531 0.036465 -0.013460 0.001276 0.038891 0.014997 0.001109 0.005389 -0.021122 0.018217 -0.021462 0.003738 0.017724 9.886803 13.690303 -0.552281 1.208859 9.765531 2.951951 6.204574 0.000016 59 C 10.084348 2.607682 1.277491 0.298601 29.793553 0.33630289E+03 0.74439779E+04 8.729993 6.356965 0.053609 2.057516 0.999490 24.326635 68.732210 0.614089 0.450609 -1.039337 -0.025600 0.033817 0.019237 0.046572 0.018185 0.011077 -0.021575 0.024305 0.021127 -0.038348 0.018279 0.020070 10.532001 15.262706 1.029978 2.309775 9.669822 3.235277 6.663476 0.000010 60 C 8.608164 2.587568 0.992204 -0.315811 36.301554 0.49604712E+03 0.12166565E+05 9.739910 7.482220 -0.482725 1.820255 0.996674 32.097182 97.180707 0.590054 0.423223 -1.050006 0.008352 -0.067546 -0.045196 0.081700 0.019244 0.007135 -0.000066 -0.033614 0.028380 -0.031327 0.009766 0.021561 11.743636 14.695132 3.523362 3.058278 11.366337 3.103711 9.169439 0.000000 61 C 8.294748 8.577444 9.212829 -0.524081 27.563039 0.43005344E+03 0.10087202E+05 7.689526 6.668246 0.150092 2.014569 0.997392 31.882167 91.671535 0.673482 0.387732 -1.082923 -0.017183 -0.040410 0.041181 0.060201 0.020052 -0.007345 -0.013012 -0.019694 0.058626 -0.032119 0.000730 0.031389 8.166868 6.633045 0.671610 -0.470549 9.951619 -2.290598 7.915940 0.000009 62 C 8.028192 7.485955 10.198158 0.231947 28.893686 0.35877742E+03 0.80220502E+04 8.350532 6.431346 0.256216 2.107297 0.999131 24.805835 69.057148 0.633630 0.432325 -1.056554 -0.014832 0.034562 -0.076475 0.085223 0.033035 0.003852 -0.008178 -0.084915 -0.033094 -0.049326 -0.010581 0.059907 9.527703 5.436793 2.560331 0.247004 12.988540 -2.545477 10.157775 0.000004 63 C 8.130809 1.444601 0.103116 -0.134478 41.131949 0.51770746E+03 0.12680316E+05 10.423000 7.625981 0.093724 2.013726 0.999304 29.539537 85.921473 0.593639 0.421248 -1.063994 0.031321 0.090032 0.089355 0.130657 0.035597 0.022258 0.025620 -0.057118 0.049883 -0.055289 -0.006256 0.061545 12.721742 9.263508 5.761936 3.310415 16.571509 4.052441 12.330210 0.000007 64 C 11.500724 11.236146 0.483499 0.217853 29.213098 0.38228675E+03 0.87511300E+04 8.551430 6.755966 -0.101288 1.982626 0.999727 26.139947 75.495861 0.597605 0.447731 -1.039361 -0.020490 -0.045192 0.061410 0.078951 -0.000004 0.006610 -0.009483 0.001430 0.132676 -0.024475 -0.021701 0.046175 9.592828 6.012443 2.627889 0.320561 11.336732 -0.998211 11.429310 0.000007 65 C 11.490719 10.606054 1.827442 -0.527764 26.667217 0.43442227E+03 0.10244979E+05 7.577591 6.768915 0.073944 1.985273 0.997577 32.389303 94.266483 0.656674 0.395510 -1.074454 -0.005395 0.025233 -0.050748 0.056932 0.007795 0.009598 -0.033930 -0.035866 0.058327 -0.036808 -0.011481 0.048289 7.786506 6.954342 0.115832 -0.331115 7.716698 -0.586215 8.688477 0.000007 66 C 6.021751 4.042066 7.544643 -0.117022 54.327688 0.62940300E+03 0.16146199E+05 12.155729 8.387530 0.664410 2.109378 0.999442 33.437473 98.704374 0.569631 0.419151 -1.068062 0.015996 -0.058555 0.074327 0.095964 0.015623 -0.065467 0.051219 -0.009718 -0.504406 -0.194485 0.093955 0.100531 15.429451 8.471753 -0.564252 4.097250 7.827576 -1.151354 29.989023 -0.000004 67 C 7.871630 5.142374 3.620512 -0.155674 54.582068 0.62611374E+03 0.16035464E+05 12.113712 8.319730 0.669358 2.105255 0.999492 33.862000 99.767161 0.576874 0.414569 -1.071357 -0.063297 -0.027151 0.059460 0.090990 -0.014131 0.134603 0.035704 -0.147588 -0.146499 -0.188055 0.076626 0.111429 15.025852 19.136188 1.681100 -11.110495 8.096347 -2.234614 17.845021 0.000001 68 C 9.980061 7.364418 0.270393 -0.142462 55.149500 0.66251491E+03 0.17156115E+05 12.100513 8.508977 0.715205 2.116110 0.999144 33.852869 99.286193 0.577155 0.409817 -1.077771 -0.039427 -0.066071 0.055850 0.095074 -0.060587 0.044231 0.128920 0.129103 -0.104397 -0.190380 0.083392 0.106988 14.841800 8.780571 2.437548 -2.600101 20.734927 -10.239449 15.009901 -0.000007 69 C 12.122553 10.714401 10.001092 -0.526123 28.477030 0.44702684E+03 0.10580251E+05 7.883010 6.820105 0.179804 2.025042 0.996832 31.908804 91.962564 0.663230 0.390193 -1.081931 -0.003104 0.032365 -0.049241 0.059007 0.004376 -0.012167 -0.015107 0.038888 0.035689 -0.030745 0.002307 0.028438 8.492929 6.799393 0.220079 0.012160 8.233324 -2.888343 10.446070 0.000001 70 C 12.091138 11.402008 8.699541 0.233460 29.885575 0.35247330E+03 0.78417151E+04 8.532929 6.361403 0.220010 2.096241 0.999573 24.717018 68.508451 0.639456 0.430537 -1.058260 -0.038319 -0.030886 0.060845 0.078259 -0.001241 0.037741 -0.035731 0.039120 0.072229 -0.053928 -0.009626 0.063554 9.977371 9.429078 0.887557 0.709322 7.344292 -4.926967 13.158742 0.000005 71 C 13.092069 11.965667 7.902112 -0.133423 40.304705 0.46819957E+03 0.11116287E+05 10.079345 7.096344 0.338081 2.096620 0.999732 28.395976 79.742859 0.639599 0.403338 -1.082081 0.119358 0.028164 0.029982 0.126248 0.008633 0.020956 -0.019704 0.106291 -0.050641 -0.057520 -0.009432 0.066952 12.448823 19.168715 2.295778 4.362519 6.578618 -1.619081 11.599137 0.000006 72 C 12.471964 12.419751 6.766691 0.222401 30.705407 0.35704570E+03 0.79936251E+04 8.733689 6.442164 0.032510 2.031883 0.999420 25.252573 70.922568 0.627646 0.435884 -1.051760 0.003648 0.050303 -0.064364 0.081771 0.013994 -0.032315 -0.009663 0.001779 0.011675 -0.031550 -0.008701 0.040251 10.279974 10.703854 1.114856 0.174798 6.108013 -3.885545 14.028054 0.000004 73 C 13.060512 13.146495 5.578568 -0.522866 28.501847 0.44825793E+03 0.10626910E+05 7.905028 6.842848 0.157429 2.009977 0.998167 32.281258 93.406040 0.659553 0.391721 -1.079834 -0.031836 -0.028002 0.050537 0.065967 -0.005067 -0.014716 -0.018594 0.012746 0.055930 -0.028607 -0.002295 0.030902 8.458611 7.416647 0.641839 -1.088095 6.626580 -1.798800 11.332605 0.000000 74 C 3.126406 12.106856 8.271037 -0.306833 33.350176 0.45390051E+03 0.10886908E+05 9.162154 7.127423 -0.410370 1.845319 0.997291 31.521316 94.334169 0.608452 0.419697 -1.052351 -0.079575 0.023190 0.001448 0.082898 0.002611 0.006725 -0.009034 0.004530 0.012265 -0.012835 0.001148 0.011687 10.733192 14.079267 2.136739 3.530698 8.923168 1.816362 9.197141 0.000000 75 C 3.471895 13.284982 9.093673 0.301695 29.035078 0.33780151E+03 0.74823802E+04 8.575861 6.374953 0.106692 2.077880 0.999465 24.214153 68.346235 0.612921 0.451153 -1.039452 0.031063 -0.030234 -0.010424 0.044583 0.023148 0.008295 -0.010546 -0.027901 0.056636 -0.039141 0.014210 0.024932 10.167248 12.685055 1.202810 2.681885 10.173442 4.041626 7.643246 0.000010 76 C 13.970029 14.236549 9.500407 -0.215209 32.962359 0.45978785E+03 0.10994434E+05 8.963060 7.177045 0.105100 2.005348 0.998877 30.335568 88.806074 0.609713 0.420112 -1.058720 -0.005003 0.031029 0.011917 0.033613 0.001503 0.015230 -0.015536 -0.001543 0.034477 -0.021582 -0.004239 0.025821 9.863283 11.728463 -0.121197 1.560180 10.523799 3.854001 7.337585 0.000010 77 C 14.403219 15.275810 10.281796 -0.020700 30.790111 0.38991022E+03 0.89559343E+04 8.649338 6.658246 0.052326 2.005318 0.999737 28.069836 80.797417 0.625422 0.426370 -1.053772 0.020536 -0.020842 -0.009562 0.030782 -0.002270 0.002744 -0.002693 -0.002822 0.022906 -0.006592 -0.002454 0.009046 9.693340 12.400681 -0.703816 1.054026 10.125441 3.444352 6.553899 0.000007 78 C 4.303684 15.381036 10.607184 -0.225754 33.153108 0.44086636E+03 0.10400067E+05 8.889107 6.954544 0.321856 2.072386 0.999650 29.878451 86.016553 0.631125 0.411398 -1.067531 -0.036465 0.013460 -0.001276 0.038891 0.014997 0.001109 0.005389 -0.021122 0.018216 -0.021462 0.003738 0.017724 9.886801 13.690285 -0.552279 1.208858 9.765541 2.951956 6.204577 0.000016 79 C 5.178510 14.433126 10.179826 0.298601 29.793552 0.33630298E+03 0.74439800E+04 8.729991 6.356965 0.053611 2.057517 0.999490 24.326633 68.732192 0.614089 0.450609 -1.039337 0.025600 -0.033817 -0.019237 0.046572 0.018185 0.011077 -0.021575 0.024305 0.021127 -0.038348 0.018278 0.020070 10.531998 15.262680 1.029982 2.309775 9.669835 3.235284 6.663480 0.000011 80 C 6.654694 14.453240 10.465113 -0.315810 36.301486 0.49604597E+03 0.12166527E+05 9.739899 7.482213 -0.482723 1.820256 0.996674 32.097102 97.180372 0.590054 0.423223 -1.050006 -0.008351 0.067546 0.045195 0.081699 0.019243 0.007135 -0.000065 -0.033612 0.028375 -0.031325 0.009764 0.021561 11.743624 14.695100 3.523363 3.058277 11.366342 3.103715 9.169431 0.000000 81 C 6.968110 8.463364 2.244488 -0.524082 27.563089 0.43005432E+03 0.10087230E+05 7.689539 6.668255 0.150085 2.014567 0.997392 31.882216 91.671766 0.673481 0.387733 -1.082923 0.017183 0.040410 -0.041181 0.060200 0.020053 -0.007346 -0.013012 -0.019695 0.058627 -0.032120 0.000730 0.031390 8.166884 6.633053 0.671612 -0.470544 9.951655 -2.290600 7.915945 0.000009 82 C 7.234666 9.554853 1.259159 0.231948 28.893656 0.35877659E+03 0.80220258E+04 8.350524 6.431336 0.256229 2.107301 0.999131 24.805798 69.056984 0.633631 0.432324 -1.056555 0.014832 -0.034561 0.076475 0.085222 0.033036 0.003851 -0.008179 -0.084914 -0.033094 -0.049326 -0.010581 0.059907 9.527699 5.436788 2.560335 0.247004 12.988555 -2.545480 10.157752 0.000004 83 C 7.132049 15.596207 11.354201 -0.134477 41.131826 0.51770527E+03 0.12680245E+05 10.422968 7.625954 0.093743 2.013734 0.999304 29.539429 85.920995 0.593641 0.421247 -1.063995 -0.031321 -0.090032 -0.089355 0.130657 0.035597 0.022257 0.025621 -0.057117 0.049881 -0.055288 -0.006258 0.061545 12.721710 9.263479 5.761927 3.310406 16.571485 4.052432 12.330167 0.000006 84 C 3.762134 5.804662 10.973818 0.217855 29.213077 0.38228606E+03 0.87511120E+04 8.551432 6.755964 -0.101297 1.982624 0.999727 26.139940 75.495884 0.597605 0.447731 -1.039361 0.020490 0.045192 -0.061409 0.078951 -0.000005 0.006610 -0.009483 0.001430 0.132677 -0.024474 -0.021701 0.046175 9.592835 6.012446 2.627894 0.320567 11.336749 -0.998209 11.429309 0.000007 85 C 3.772139 6.434754 9.629875 -0.527764 26.667267 0.43442328E+03 0.10245008E+05 7.577603 6.768925 0.073936 1.985269 0.997578 32.389351 94.266657 0.656673 0.395510 -1.074454 0.005394 -0.025233 0.050747 0.056930 0.007794 0.009597 -0.033932 -0.035865 0.058335 -0.036808 -0.011484 0.048292 7.786518 6.954339 0.115836 -0.331108 7.716718 -0.586216 8.688497 0.000007 86 C 9.241107 12.998742 3.912674 -0.117029 54.329833 0.62942900E+03 0.16147042E+05 12.156027 8.387695 0.664355 2.109352 0.999442 33.438259 98.707422 0.569626 0.419150 -1.068062 -0.015998 0.058558 -0.074337 0.095974 0.015624 -0.065469 0.051224 -0.009722 -0.504412 -0.194489 0.093956 0.100533 15.429876 8.471950 -0.564270 4.097376 7.827752 -1.151408 29.989925 -0.000005 87 C 7.391228 11.898434 7.836805 -0.155666 54.581316 0.62610255E+03 0.16035103E+05 12.113596 8.319650 0.669382 2.105266 0.999492 33.861715 99.766037 0.576878 0.414568 -1.071357 0.063296 0.027151 -0.059459 0.090988 -0.014131 0.134599 0.035703 -0.147587 -0.146500 -0.188052 0.076624 0.111428 15.025716 19.135986 1.681087 -11.110390 8.096276 -2.234601 17.844886 0.000001 88 C 5.282797 9.676390 11.186924 -0.142474 55.151972 0.66254811E+03 0.17157194E+05 12.100839 8.509173 0.715143 2.116079 0.999144 33.853800 99.289644 0.577150 0.409816 -1.077771 0.039429 0.066077 -0.055857 0.095083 -0.060594 0.044229 0.128924 0.129112 -0.104412 -0.190388 0.083389 0.106999 14.842235 8.780795 2.437629 -2.600186 20.735550 -10.239807 15.010359 -0.000005 89 N 4.099140 4.850446 4.650525 -0.177506 37.892668 0.50942901E+03 0.12253713E+05 9.440801 7.277538 -0.075470 1.992134 0.999049 27.920847 76.865749 0.653139 0.389867 -1.100160 -0.025173 0.025051 -0.127535 0.132388 0.027594 -0.056753 -0.083017 0.025392 0.087603 -0.088476 -0.031944 0.120421 11.140507 15.094302 -0.035303 3.090466 6.333149 -2.734887 11.994071 0.000001 90 N 4.301878 5.506483 3.452090 -0.198866 29.028109 0.38053367E+03 0.86147799E+04 8.111261 6.414649 -0.185518 1.985562 0.998249 26.838249 74.616353 0.667223 0.405494 -1.076092 -0.024387 -0.062425 0.077131 0.102180 0.010790 0.000104 -0.064430 0.038918 0.098240 -0.075631 0.003750 0.071881 9.162287 12.001920 0.860850 1.185491 5.932681 -2.653156 9.552261 0.000008 91 N 10.500505 3.648971 2.009613 -0.311975 44.668976 0.56055330E+03 0.13808704E+05 10.494737 7.634889 -0.047830 1.999205 0.998591 28.874545 80.425376 0.637603 0.389960 -1.100174 0.048553 -0.047656 -0.030431 0.074529 0.034966 0.033379 -0.017349 -0.009025 -0.000241 -0.058425 0.019307 0.039117 12.812207 17.338184 2.808760 4.307823 12.223057 4.182742 8.875381 0.000002 92 N 7.535131 6.285663 9.832669 -0.202094 27.180122 0.36839152E+03 0.82573862E+04 7.676817 6.243762 0.033760 2.057954 0.998829 26.501459 72.876308 0.688587 0.396839 -1.083900 -0.011843 -0.041638 0.087244 0.097394 0.029209 -0.003393 -0.039665 -0.094746 0.149383 -0.081038 0.000314 0.080724 8.560715 5.684108 2.562587 1.258586 10.924874 1.235435 9.073163 0.000007 93 N 11.162584 16.504803 10.881014 -0.195055 36.719787 0.53367129E+03 0.12987685E+05 9.257462 7.451822 0.067202 2.036532 0.999102 28.171498 78.025615 0.645009 0.390196 -1.099862 0.012670 0.116847 -0.062754 0.133236 0.018868 -0.001191 -0.054402 -0.037695 0.292263 -0.078371 -0.039452 0.117823 10.802405 7.644047 3.831220 1.369649 14.686297 2.038128 10.076871 0.000004 94 N 10.028998 14.917063 8.644546 -0.315998 49.490277 0.62275962E+03 0.15865003E+05 11.480910 8.398267 -0.137066 1.941952 0.996552 31.128050 90.289383 0.566104 0.424708 -1.069144 -0.004246 -0.019956 0.008457 0.022086 0.014620 -0.025306 0.059321 0.002130 -0.246042 -0.111566 0.046629 0.064937 13.911225 8.475142 -0.348359 3.399787 7.779220 -0.128063 25.479314 0.000004 95 N 7.070534 5.015800 4.423670 -0.300347 52.901956 0.64420162E+03 0.16595005E+05 12.111471 8.636269 -0.315769 1.879044 0.996582 31.720876 93.333740 0.547632 0.434172 -1.060432 -0.011185 -0.030029 -0.004732 0.032392 0.001845 0.082602 0.008938 -0.049392 -0.125970 -0.107861 0.043288 0.064573 14.684363 18.249647 2.073763 -9.751627 8.044354 -2.662021 17.759089 0.000001 96 N 9.726364 6.529186 1.060948 -0.337276 55.918295 0.66309334E+03 0.17092341E+05 12.192087 8.497291 -0.046866 1.950033 0.999316 31.969606 92.087727 0.581918 0.408336 -1.083954 -0.002436 0.004347 -0.007543 0.009041 -0.036852 0.022959 0.053049 0.046215 -0.087875 -0.086714 0.027947 0.058766 15.141518 8.960824 2.512351 -2.840320 20.909770 -10.779213 15.553961 0.000009 97 N 11.163718 12.190362 6.806792 -0.177507 37.893304 0.50943780E+03 0.12253987E+05 9.440929 7.277618 -0.075512 1.992117 0.999050 27.921095 76.866846 0.653132 0.389869 -1.100158 0.025170 -0.025051 0.127535 0.132387 0.027593 -0.056753 -0.083016 0.025394 0.087591 -0.088477 -0.031941 0.120418 11.140681 15.094545 -0.035315 3.090555 6.333226 -2.734935 11.994272 0.000002 98 N 10.960980 11.534325 8.005227 -0.198865 29.028062 0.38053257E+03 0.86147494E+04 8.111255 6.414641 -0.185510 1.985566 0.998249 26.838211 74.616242 0.667223 0.405494 -1.076092 0.024387 0.062426 -0.077130 0.102180 0.010789 0.000104 -0.064429 0.038920 0.098242 -0.075631 0.003750 0.071881 9.162285 12.001900 0.860842 1.185500 5.932677 -2.653162 9.552277 0.000008 99 N 4.762353 13.391837 9.447704 -0.311973 44.668809 0.56055086E+03 0.13808627E+05 10.494710 7.634872 -0.047829 1.999207 0.998591 28.874475 80.425105 0.637604 0.389960 -1.100175 -0.048553 0.047656 0.030430 0.074528 0.034966 0.033379 -0.017349 -0.009024 -0.000240 -0.058424 0.019306 0.039117 12.812174 17.338117 2.808760 4.307815 12.223039 4.182736 8.875367 0.000002 100 N 7.727727 10.755145 1.624648 -0.202092 27.180096 0.36839084E+03 0.82573697E+04 7.676820 6.243762 0.033760 2.057955 0.998829 26.501440 72.876325 0.688586 0.396840 -1.083899 0.011843 0.041638 -0.087245 0.097394 0.029209 -0.003393 -0.039664 -0.094747 0.149379 -0.081038 0.000315 0.080723 8.560724 5.684113 2.562594 1.258588 10.924895 1.235435 9.073163 0.000007 101 N 4.100274 0.536005 0.576303 -0.195056 36.720351 0.53368030E+03 0.12987967E+05 9.257568 7.451894 0.067169 2.036517 0.999103 28.171774 78.026737 0.645004 0.390197 -1.099861 -0.012669 -0.116846 0.062756 0.133236 0.018868 -0.001190 -0.054400 -0.037693 0.292262 -0.078371 -0.039450 0.117821 10.802545 7.644142 3.831289 1.369675 14.686510 2.038165 10.076984 0.000004 102 N 5.233860 2.123745 2.812771 -0.315993 49.491462 0.62277437E+03 0.15865494E+05 11.481126 8.398394 -0.137127 1.941927 0.996552 31.128507 90.291435 0.566096 0.424711 -1.069141 0.004246 0.019953 -0.008453 0.022082 0.014620 -0.025305 0.059326 0.002132 -0.246045 -0.111570 0.046630 0.064940 13.911521 8.475297 -0.348369 3.399873 7.779356 -0.128085 25.479911 0.000003 103 N 8.192324 12.025008 7.033647 -0.300350 52.903235 0.64421836E+03 0.16595555E+05 12.111689 8.636400 -0.315795 1.879030 0.996582 31.721250 93.335373 0.547626 0.434174 -1.060430 0.011188 0.030029 0.004733 0.032393 0.001845 0.082603 0.008937 -0.049392 -0.125985 -0.107863 0.043290 0.064573 14.684656 18.249991 2.073815 -9.751863 8.044486 -2.662094 17.759491 0.000001 104 N 5.536494 10.511622 10.396369 -0.337261 55.917906 0.66308563E+03 0.17092098E+05 12.192043 8.497250 -0.046881 1.950033 0.999316 31.969456 92.087282 0.581918 0.408337 -1.083953 0.002436 -0.004351 0.007547 0.009045 -0.036853 0.022956 0.053048 0.046219 -0.087878 -0.086712 0.027944 0.058768 15.141479 8.960795 2.512346 -2.840314 20.909704 -10.779196 15.553937 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000625 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= 34786 The rms potential error without charges in kcal/mol is= 3.57486 The rms potential error with partial charges in kcal/mol is= 0.73760 The RRMSE value at monopole order= 0.20633 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74128 The RRMSE value at monopole order with cloud penetration is= 0.20736 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46564 The RRMSE value at dipole order= 0.13025 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46483 The RRMSE value at dipole order with cloud penetration= 0.13003 ****************************************************** 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.