297 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.763000 0.000000 0.000000 }, { -4.254438 17.188814 0.000000 }, { 4.254318 8.594461 14.885952 }] Mn 10.469923 6.617445 2.512600 0.698010 Mn 7.205643 20.043147 12.342389 0.692270 Mn 1.961264 7.461693 7.898784 0.699092 Mn 2.951308 17.856106 6.242871 0.693337 Mn 6.215563 11.704138 4.474568 0.700569 Mn 11.460012 13.667296 11.186644 0.692339 Mo 11.132839 17.720088 14.817923 0.623178 Mo 6.878465 21.161518 7.016940 0.623621 Mo 2.624185 12.684944 7.937041 0.622260 H 7.247664 4.513795 3.542857 0.104777 H 7.377837 5.490975 2.317743 0.109692 H 6.924748 6.720842 4.293109 0.108515 H 8.235513 6.151035 4.946602 0.105339 H 9.564130 8.105404 5.113325 0.103964 H 8.281443 8.951092 4.785834 0.106043 H 9.881015 21.727568 13.163647 0.101332 H 9.918018 22.929063 12.148425 0.091392 H 2.334283 17.065963 13.648929 0.119881 H 1.545117 9.770986 1.195342 0.128611 H 10.193719 18.713499 10.155196 0.111951 H 8.821692 19.303933 9.671403 0.106283 H 9.347142 10.026246 3.048643 0.121588 H 10.310751 10.119070 4.290131 0.100443 H 2.969476 8.159531 0.345354 0.121985 H -1.465681 11.307669 2.240336 0.185325 H -0.000489 11.091088 1.725282 0.165553 H -0.300415 11.085937 3.267466 0.194607 H 8.381383 17.089155 10.062904 0.099781 H 9.157377 17.109787 11.432411 0.112969 H 9.498120 21.451678 10.381463 0.109126 H 10.819095 21.041727 11.130226 0.108844 H 11.144214 3.093136 2.499351 0.123593 H 10.996159 3.023516 0.931861 0.091984 H 2.323682 5.934439 0.388523 0.128799 H 0.543264 2.979686 1.391837 0.183538 H 1.745532 3.972339 1.223625 0.178580 H 0.852121 3.608791 -0.010420 0.183047 H 2.441479 19.309106 14.149097 0.135067 H 6.177226 15.366840 10.994764 0.189051 H 6.295926 15.219881 12.553323 0.174087 H 7.584986 15.426143 11.681007 0.177831 H 7.924436 23.756709 13.605760 0.094035 H 8.029103 22.400515 14.385784 0.091162 H 4.137699 16.011426 12.685808 0.125235 H -0.532726 13.754489 0.071453 0.177148 H 2.696728 21.302149 14.397693 0.178335 H 3.218725 22.459813 13.479230 0.186332 H 9.019163 4.250797 1.018199 0.106690 H 8.866017 3.028676 1.997695 0.103330 H 5.844073 23.070879 14.591210 0.096396 H 5.726648 23.341597 13.041583 0.110964 H 11.501981 9.405752 9.205473 0.105413 H 11.632173 7.856180 8.971763 0.110247 H 11.179074 8.951959 6.918990 0.108111 H 12.489830 9.802806 7.085713 0.104812 H 1.055459 8.970002 5.309819 0.105793 H 12.535780 8.263540 4.741176 0.106717 H 5.626684 17.725121 4.373493 0.102423 H 5.663705 16.245162 3.840576 0.091777 H 10.842915 20.476204 8.167922 0.119543 H 5.799493 4.744134 5.826362 0.129043 H 5.939395 16.626771 8.487970 0.111512 H 4.567376 15.912574 8.218534 0.106058 H 0.838503 6.221508 4.678655 0.121740 H 1.802101 7.250256 3.977526 0.101238 H 7.223848 4.813755 7.646914 0.122538 H 2.788696 4.880778 3.973061 0.184419 H 4.253891 4.543020 4.418151 0.165080 H 3.953951 5.881166 3.651524 0.193747 H 4.127048 17.359019 9.940839 0.100536 H 4.903029 18.534732 9.238222 0.113217 H 5.243812 15.453625 6.003504 0.109199 H 6.564777 16.307050 5.984153 0.109792 H 2.635531 9.212385 10.957549 0.123473 H 15.250490 7.889708 11.801583 0.091982 H 6.578038 5.963694 9.552315 0.129255 H 4.797590 8.309974 11.609554 0.184225 H 5.999867 7.667969 10.833996 0.179386 H 5.106464 6.781030 11.765856 0.183620 H -1.812877 19.787784 5.975221 0.134206 H 1.922870 19.027197 10.966481 0.189051 H 2.041556 20.450429 10.314476 0.173920 H 3.330625 19.591849 10.572003 0.178206 H 3.670115 17.093425 2.395150 0.093920 H 3.774766 18.447047 3.179639 0.091933 H -0.116668 20.169389 9.562736 0.126556 H 3.721687 1.779053 2.938487 0.177073 H -1.557617 19.006546 4.124897 0.179451 H -1.035603 17.632298 3.581560 0.186015 H 13.273502 7.350835 10.695557 0.106782 H 13.120338 8.810167 11.264200 0.102712 H 1.589739 18.289767 2.496374 0.095709 H 1.472330 16.812390 3.036734 0.110705 H 2.993282 11.863727 2.137623 0.104137 H 3.123465 12.436120 3.596446 0.110016 H 2.670393 10.110474 3.673853 0.108766 H 3.981152 9.829434 2.853637 0.105211 H 5.309792 8.707869 4.462808 0.105174 H 4.027113 8.568643 5.358943 0.105917 H 14.135405 12.113861 12.234764 0.102332 H 14.172419 12.392325 13.782903 0.092536 H 6.588620 14.024382 7.955053 0.120587 H 10.053791 11.268156 7.864248 0.127837 H 1.685070 16.226281 11.128738 0.110806 H 13.076049 16.350043 11.881967 0.106301 H 5.092822 9.535521 7.158654 0.122121 H 6.056434 8.413948 6.618294 0.100684 H 11.478130 12.809989 6.893684 0.123591 H 7.043012 9.594827 8.672556 0.184380 H 8.508201 10.149167 8.742520 0.164601 H 8.208277 8.816172 7.966962 0.194213 H 12.635715 17.118375 9.768162 0.100264 H 0.648712 15.922031 9.101271 0.113298 H 13.752502 14.661247 13.386937 0.109055 H 2.310473 14.217773 12.657525 0.109920 H 6.889814 13.477754 1.429051 0.123036 H 6.741757 14.870051 2.152509 0.091208 H 10.832311 13.885142 4.945113 0.129031 H 9.051861 14.493615 1.884562 0.184194 H 10.254141 14.142966 2.828331 0.179033 H 9.360724 15.393454 3.130516 0.183385 H 6.695843 12.469660 9.647585 0.134484 H 10.431540 17.172513 7.810659 0.188957 H 10.550242 15.896240 6.904105 0.174205 H 11.839302 16.548558 7.518894 0.177975 H 12.178849 10.716416 13.770994 0.094414 H 12.283502 10.718989 12.206481 0.091287 H 8.392023 15.385735 7.523360 0.125685 H 7.975991 10.249733 11.876013 0.176913 H 6.951115 11.257855 11.249314 0.179155 H 7.473124 11.474439 12.711114 0.186185 H 4.764775 14.181642 3.172196 0.107490 H 4.611616 13.944431 1.624057 0.103522 H 10.098480 10.205904 12.684320 0.095531 H 9.981056 11.412563 13.693587 0.110954 C 7.783704 5.225411 3.155822 -0.121651 C 5.295292 17.658974 12.592027 0.166536 C 7.825817 6.411443 4.108523 -0.120021 C -0.046399 4.908270 1.251909 0.283807 C -0.873466 9.379085 2.350492 0.267771 C 8.576263 7.927482 0.351308 -0.059646 C 0.526651 6.279938 1.207251 0.163280 C 9.286281 18.767659 14.476588 -0.095818 C 9.048501 8.505041 4.394333 -0.139819 C 6.831554 9.794193 1.935174 0.023702 C 11.849089 18.396375 12.919518 -0.057939 C 9.521094 22.060169 12.328545 -0.109557 C 4.588205 20.979857 13.732291 0.265967 C 3.106441 17.548109 13.459878 0.000331 C 1.302626 8.873730 1.207251 -0.162181 C 9.283717 18.912030 10.427609 -0.133221 C 4.335505 19.564357 13.459878 0.152646 C 9.895956 9.510584 3.658967 -0.080185 C 2.143712 7.917170 0.696663 0.007272 C -0.638636 10.846150 2.399615 -0.554894 C 8.581761 17.625449 10.845905 -0.077665 C 9.855488 21.116499 11.218053 -0.123783 C 10.827686 3.570123 1.714862 -0.090229 C 1.757001 6.597069 0.711549 -0.164268 C 0.853399 3.766073 0.934838 -0.555883 C 3.165143 18.875946 13.756108 -0.144057 C 6.657115 15.655615 11.774788 -0.553015 C 6.523095 17.120102 11.923648 0.291160 C 8.093804 10.869347 0.212869 -0.021440 C 7.638550 22.831092 13.610226 -0.124710 C 0.088868 8.484405 1.735702 0.169498 C 5.749262 7.669653 1.056903 -0.044858 C 4.170877 16.921575 12.880814 -0.158558 C 3.454846 21.851331 14.181846 -0.552405 C 9.348453 3.856317 1.841392 -0.133417 C 6.135070 22.774369 13.714428 -0.083386 C 10.727237 16.099092 13.439037 -0.024482 C 12.038030 8.714761 8.782712 -0.123825 C 1.040938 19.264393 8.182808 0.166212 C 12.080143 8.946804 7.279231 -0.118131 C 4.207942 7.224495 10.009314 0.283800 C 3.380896 5.940474 5.588186 0.270937 C 12.830633 4.934937 7.844897 -0.058873 C 4.781002 6.499982 8.843744 0.164637 C 5.031917 20.342125 6.280383 -0.096832 C 0.539839 8.147517 5.323216 -0.142580 C 11.085923 5.373243 5.436350 0.022289 C 7.594737 19.179305 7.380455 -0.056908 C 5.266773 16.835600 4.503000 -0.111535 C 0.333864 18.591438 4.736710 0.267739 C -1.147922 20.071407 7.844897 -0.000047 C 5.556995 5.203078 6.597454 -0.160735 C 5.029391 16.763421 8.179831 -0.130816 C 0.081157 19.063276 6.098775 0.154616 C 1.387307 7.007897 4.820071 -0.081578 C 6.398079 5.239178 7.681151 0.006886 C 3.615737 5.249479 4.293109 -0.552848 C 4.327422 17.768969 9.084897 -0.079094 C 5.601170 16.345724 5.875485 -0.124965 C 15.082014 8.294502 10.936709 -0.090691 C 6.011359 5.912125 8.816949 -0.166145 C 5.107735 7.521006 11.157021 -0.557616 C -1.089213 19.664027 6.546842 -0.143470 C 2.402754 19.558329 10.326385 -0.553606 C 2.268743 18.954997 8.983672 0.292724 C 12.348195 3.344103 5.366386 -0.021921 C 3.384223 17.560104 3.194525 -0.125163 C 4.343230 5.855394 6.670395 0.166768 C 10.003624 5.674915 7.715389 -0.047122 C -0.083484 19.883192 8.677021 -0.158681 C -0.799493 18.545025 3.757214 -0.553368 C 13.602782 8.260983 10.625593 -0.132642 C 1.880741 17.678707 3.191548 -0.082504 C 6.472864 20.777871 9.110203 -0.024926 C 3.529330 11.843104 2.947418 -0.121747 C 9.549635 14.643183 8.997069 0.166318 C 3.571458 10.425028 3.498199 -0.119895 C 8.462220 13.650510 3.624729 0.285382 C 7.635206 10.463716 6.947274 0.269791 C 4.321915 12.920856 6.689747 -0.058143 C 9.035286 13.003355 4.834957 0.163954 C 0.777639 12.456766 9.014933 -0.094913 C 4.794165 9.130717 5.168403 -0.141586 C 2.577229 10.615839 7.514429 0.023229 C 3.340441 13.990870 9.471931 -0.058041 C 13.775486 12.670781 12.940358 -0.112225 C 8.842587 11.995255 11.302903 0.264964 C 7.360784 13.947034 8.467129 -0.000809 C 9.811290 11.706467 7.081247 -0.161995 C 13.538071 15.891099 11.164464 -0.131822 C 8.589871 12.938917 10.213252 0.152419 C 5.641631 9.264794 6.406914 -0.081224 C 10.652365 12.626926 6.508138 0.006407 C 7.870053 9.687645 8.193228 -0.553101 C 12.836101 16.172131 9.841103 -0.078926 C 14.109868 14.104327 12.678365 -0.126211 C 6.573291 13.918650 2.234381 -0.087519 C 10.265639 13.274081 5.357454 -0.165416 C 9.362005 14.496196 2.794093 -0.557336 C 7.419502 13.026577 9.468954 -0.142069 C 10.911434 16.352606 7.670731 -0.552505 C 10.777430 15.491451 8.864584 0.289233 C 3.839489 11.569824 9.306697 -0.020288 C 11.892953 11.175354 12.967153 -0.126424 C 8.597529 11.443476 6.479855 0.170202 C 1.494912 12.438707 6.113660 -0.045940 C 8.425212 14.761783 8.214068 -0.158375 C 7.709239 11.170194 11.832843 -0.552704 C 5.094062 13.665975 2.418967 -0.135070 C 10.389472 11.113474 12.865928 -0.081388 C 2.218563 14.689587 7.222664 -0.025198 N 9.125098 4.753577 2.925090 -0.182684 N 5.355272 18.927509 12.877837 -0.282614 N 10.902959 8.793808 2.935510 -0.225291 N 12.228145 18.826951 11.926625 -0.368912 N -0.264659 7.213292 1.707419 -0.281420 N 9.427560 7.231336 0.643073 -0.344598 N 11.507946 4.833500 1.592797 -0.221004 N 8.312459 19.363251 14.263719 -0.354879 N 7.336092 17.976104 11.545544 -0.216210 N 8.597971 7.471131 3.490756 -0.170001 N 8.106953 22.189085 12.429770 -0.254389 N 9.295201 19.827339 11.503864 -0.153764 N 5.168552 6.903893 1.668715 -0.385653 N 5.772608 21.394966 13.501558 -0.229145 N 8.761303 11.774339 0.390012 -0.410901 N 6.831554 10.180945 2.995054 -0.342689 N 10.654492 15.165737 12.760238 -0.350814 N 13.379423 8.750859 9.306697 -0.182339 N 1.100924 18.877640 6.941319 -0.283921 N 2.394312 6.739755 5.802544 -0.226069 N 7.973805 18.104146 7.504008 -0.369574 N 3.989694 6.466460 7.785353 -0.280590 N 13.681923 5.535688 8.301895 -0.345605 N 2.999284 7.557098 9.903624 -0.221115 N 4.058102 19.859977 5.871019 -0.353993 N 3.081749 18.199547 8.431403 -0.217683 N 12.852310 7.881955 6.670395 -0.169932 N 3.852632 16.858805 4.340744 -0.253961 N 5.040872 17.237827 6.849027 -0.153876 N 9.422903 6.587642 8.072652 -0.383915 N 1.518272 18.184063 4.492580 -0.230275 N 13.015700 3.045015 4.494069 -0.410629 N 11.085916 6.097748 4.571476 -0.340760 N 6.400119 20.656694 10.257910 -0.350232 N 4.870718 12.278839 2.654165 -0.181913 N 9.609629 13.761401 9.952748 -0.283162 N 6.648625 10.249712 6.147898 -0.225766 N 3.719500 14.635453 10.341271 -0.368708 N 8.243987 12.103523 5.393180 -0.284130 N 5.173205 13.016251 5.940983 -0.346190 N 7.253565 13.392677 3.389531 -0.223202 N 12.566824 12.343322 9.637165 -0.355542 N 11.590436 15.390900 9.794956 -0.214855 N 4.343623 10.430189 4.724801 -0.170330 N 12.361347 12.518660 13.001390 -0.252053 N 13.549566 14.501384 11.419014 -0.151577 N 0.914194 12.291740 5.144585 -0.384752 N 10.026995 11.987522 11.777765 -0.228309 N 4.506999 10.963921 10.001871 -0.411664 N 2.577235 9.504581 7.319423 -0.341785 N 2.145807 15.744119 6.753756 -0.349925 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 Mn 10.469923 6.617445 2.512600 0.698010 95.257086 0.24354442E+04 0.83892939E+05 18.080507 16.965770 0.835887 1.970592 0.997845 63.087007 187.192255 0.401198 0.443201 -1.100134 0.016588 0.001475 -0.020822 0.026663 -0.025852 0.105611 -0.036654 0.032278 0.232421 -0.089619 -0.064295 0.153915 19.332571 20.153625 -0.131309 0.708177 16.755012 -3.134141 21.089076 4.140935 2 Mn 7.205643 20.043147 12.342389 0.692270 103.488830 0.26821592E+04 0.94555507E+05 19.024122 17.760236 0.772892 1.947197 0.998081 63.755572 190.772865 0.393967 0.441006 -1.102570 -0.018206 -0.000736 0.008818 0.020243 -0.030515 0.086383 -0.047560 0.015511 0.290203 -0.085354 -0.068091 0.153445 20.139104 21.621574 1.955563 -0.378028 17.903644 -1.835129 20.892093 4.241573 3 Mn 1.961264 7.461693 7.898784 0.699092 95.206699 0.24336797E+04 0.83811200E+05 18.069752 16.956279 0.842595 1.972748 0.997875 63.035145 186.972925 0.401457 0.443026 -1.100318 0.016750 -0.019123 0.008889 0.026931 0.104778 -0.031084 -0.039126 -0.098234 -0.162148 -0.089789 -0.064798 0.154587 19.320459 20.137373 0.683864 -0.237195 22.707358 -0.312621 15.116647 4.135707 4 Mn 2.951308 17.856106 6.242871 0.693337 103.409300 0.26796838E+04 0.94453979E+05 19.021500 17.757791 0.771056 1.946703 0.998093 63.747008 190.782615 0.393771 0.441292 -1.102303 -0.018381 0.008341 -0.003006 0.020408 0.089967 -0.016632 -0.042296 -0.139320 -0.173666 -0.085567 -0.066916 0.152484 20.136487 21.621867 -1.307438 -1.505614 21.730611 -0.376550 17.056983 4.245315 5 Mn 6.215563 11.704138 4.474568 0.700569 95.120023 0.24302401E+04 0.83663105E+05 18.060114 16.945260 0.837923 1.971865 0.997845 62.988371 186.800710 0.401553 0.443076 -1.100287 0.017225 0.017862 0.012080 0.027598 -0.077839 -0.075254 0.075656 -0.034239 0.029590 -0.088860 -0.064611 0.153471 19.312513 20.127762 -0.549269 -0.472426 17.277776 3.446144 20.531999 4.139400 6 Mn 11.460012 13.667296 11.186644 0.692339 103.479229 0.26818621E+04 0.94551205E+05 19.030216 17.764973 0.774729 1.947536 0.998142 63.784671 190.924141 0.393687 0.441290 -1.102290 -0.018496 -0.007376 -0.004952 0.020519 -0.059411 -0.069611 0.090577 -0.058805 0.068355 -0.085569 -0.068309 0.153878 20.146858 21.632994 -0.650955 1.885417 18.560890 2.216538 20.246689 4.242981 7 Mo 11.132839 17.720088 14.817923 0.623178 172.981279 0.28941528E+04 0.10207385E+06 25.653990 18.531796 2.849660 2.409476 0.994408 100.619890 283.414629 0.390273 0.444984 -1.120726 -0.018593 0.003412 -0.025034 0.031369 0.050445 -0.022363 -0.052543 -0.112826 -0.119058 -0.061295 -0.055093 0.116388 30.543387 27.942316 -1.712252 1.319544 23.482263 2.532016 40.205582 0.944747 8 Mo 6.878465 21.161518 7.016940 0.623621 172.941804 0.28935406E+04 0.10204682E+06 25.649870 18.529878 2.858167 2.411516 0.994482 100.610630 283.380723 0.390292 0.444986 -1.120725 -0.019292 -0.023011 0.009519 0.031501 -0.044183 -0.032739 0.076099 -0.070841 0.007116 -0.060687 -0.055165 0.115852 30.535649 27.937456 1.992645 0.821973 33.823192 -8.499119 29.846300 0.944726 9 Mo 2.624185 12.684944 7.937041 0.622260 173.029909 0.28953214E+04 0.10212641E+06 25.658792 18.535785 2.857159 2.411114 0.994445 100.650828 283.526964 0.390219 0.444996 -1.120707 -0.020596 0.020084 0.015725 0.032785 -0.005825 0.055307 -0.024819 0.019183 0.274112 -0.061268 -0.054495 0.115763 30.547363 27.947085 -0.284595 -2.138514 38.216524 5.980453 25.478479 0.944445 10 H 7.247664 4.513795 3.542857 0.104777 1.056540 0.79058721E+01 0.77348945E+02 1.714530 1.641107 -0.707487 2.526401 0.999158 3.537943 9.872866 0.490057 1.277483 -0.709565 -0.008806 -0.020400 0.015692 0.027202 0.002019 -0.006050 0.000950 -0.005589 -0.014182 -0.009262 0.003285 0.005977 1.749514 1.709020 0.354030 -0.325679 1.922167 -0.309531 1.617356 -0.020766 11 H 7.377837 5.490975 2.317743 0.109692 1.102220 0.89496131E+01 0.91192178E+02 1.824392 1.795722 -1.187721 2.309431 0.993569 3.835168 11.271239 0.444885 1.351155 -0.692978 -0.005951 0.017597 -0.031788 0.036818 -0.005352 -0.000309 -0.001259 -0.009467 0.032603 -0.012606 0.001599 0.011007 1.821447 1.695725 -0.170425 0.277780 1.601445 -0.215174 2.167171 -0.012739 12 H 6.924748 6.720842 4.293109 0.108515 0.912460 0.66887522E+01 0.63356153E+02 1.606919 1.550291 -0.831323 2.475160 0.997236 3.582799 10.144837 0.479899 1.347450 -0.693606 -0.026976 0.013121 -0.003574 0.030209 -0.001824 -0.001970 0.003156 0.001704 -0.031969 -0.011431 0.003466 0.007965 1.638197 2.131793 -0.245576 -0.222666 1.441244 0.063845 1.341555 -0.019801 13 H 8.235513 6.151035 4.946602 0.105339 0.922236 0.72842902E+01 0.70840771E+02 1.644507 1.639715 -1.120841 2.339340 0.993794 3.795968 11.072122 0.455019 1.384143 -0.685494 0.025052 -0.010807 0.023548 0.036040 0.001510 0.008991 -0.003129 -0.009789 0.003934 -0.012299 0.003979 0.008320 1.634235 1.554873 -0.053231 0.194099 1.485553 -0.192979 1.862279 -0.010901 14 H 9.564130 8.105404 5.113325 0.103964 0.932719 0.73087497E+01 0.71128957E+02 1.655455 1.640014 -1.100513 2.341443 0.995005 3.827721 11.163932 0.456058 1.380013 -0.686096 0.020280 -0.020644 0.019031 0.034635 0.003074 0.007953 -0.007894 0.003437 -0.005369 -0.013275 0.003774 0.009501 1.657864 1.713946 -0.169944 0.315326 1.544992 -0.203566 1.714655 -0.016577 15 H 8.281443 8.951092 4.785834 0.106043 0.945710 0.69954404E+01 0.67642913E+02 1.697911 1.623835 -1.189581 2.299108 0.993781 3.917753 11.559023 0.448125 1.413514 -0.678922 -0.027805 0.009346 0.004463 0.029671 0.007745 -0.006260 0.000438 0.008695 -0.020396 -0.010484 -0.003154 0.013638 1.745965 2.081220 -0.401119 -0.345647 1.630865 0.223096 1.525810 -0.016209 16 H 9.881015 21.727568 13.163647 0.101332 1.078791 0.84540942E+01 0.84423793E+02 1.764233 1.717272 -0.921281 2.429497 0.997277 3.662653 10.452167 0.468885 1.308104 -0.702759 0.004032 -0.023811 0.025282 0.034963 -0.007611 -0.003116 -0.004307 0.004030 0.015487 -0.012091 0.005277 0.006814 1.785425 1.541708 -0.132263 0.216979 1.581460 -0.276611 2.233108 -0.011576 17 H 9.918018 22.929063 12.148425 0.091392 1.106781 0.80924644E+01 0.79745254E+02 1.776687 1.663105 -0.834476 2.462766 0.997470 3.652579 10.274676 0.484945 1.281710 -0.708022 0.005587 0.023958 -0.014695 0.028655 0.000235 -0.007856 -0.002512 -0.004656 -0.015502 -0.010998 0.003823 0.007175 1.844051 1.555691 0.404331 -0.191660 2.421740 -0.362402 1.554721 -0.017831 18 H 2.334283 17.065963 13.648929 0.119881 0.854560 0.58202816E+01 0.53617805E+02 1.576058 1.476790 -1.005249 2.411503 0.997343 3.528242 10.078867 0.473169 1.405156 -0.681613 -0.033970 -0.019872 0.007006 0.039975 0.002447 -0.003511 0.006143 -0.000987 -0.038209 -0.015281 0.005961 0.009320 1.635482 1.980758 0.449076 -0.155725 1.527341 -0.066677 1.398347 0.000079 19 H 1.545117 9.770986 1.195342 0.128611 0.864573 0.63000940E+01 0.59115690E+02 1.577450 1.531119 -1.050529 2.392961 0.996765 3.541765 10.164258 0.467787 1.395411 -0.683760 0.016200 0.032406 -0.002353 0.036306 0.005494 -0.005657 0.002293 -0.009452 -0.023466 -0.012078 0.000916 0.011163 1.579833 1.482866 0.211668 -0.003349 1.872709 0.011445 1.383925 0.000046 20 H 10.193719 18.713499 10.155196 0.111951 0.908909 0.67285494E+01 0.64123603E+02 1.629492 1.575038 -0.957554 2.416394 0.995866 3.695935 10.656993 0.464855 1.382584 -0.685977 0.028023 -0.005717 0.000314 0.028602 -0.001203 -0.005125 0.003905 -0.004189 -0.023053 -0.010532 0.002359 0.008173 1.664619 2.150933 -0.170375 -0.259287 1.433878 0.051275 1.409047 -0.018778 21 H 8.821692 19.303933 9.671403 0.106283 0.942741 0.74212944E+01 0.73086334E+02 1.711398 1.686541 -1.417084 2.192261 0.991551 4.094527 12.333046 0.432717 1.437294 -0.673714 -0.022376 0.016650 -0.019700 0.034147 0.000678 0.006024 -0.005190 -0.005101 -0.010602 -0.009813 0.002200 0.007613 1.717610 1.643979 -0.115086 0.295601 1.589573 -0.250569 1.919279 -0.020335 22 H 9.347142 10.026246 3.048643 0.121588 0.902129 0.69269649E+01 0.66744521E+02 1.643739 1.616392 -1.182071 2.320302 0.993429 3.761648 11.040044 0.449419 1.414431 -0.679541 -0.025045 0.009961 -0.026124 0.037536 -0.007351 0.003025 -0.004133 -0.001921 0.018040 -0.010434 0.000054 0.010380 1.655197 1.813195 -0.269884 0.268383 1.529814 -0.228836 1.622582 -0.000420 23 H 10.310751 10.119070 4.290131 0.100443 0.920553 0.70444112E+01 0.67568104E+02 1.611966 1.588631 -0.909700 2.441905 0.996183 3.640542 10.359886 0.475310 1.343484 -0.694391 0.017068 0.014328 0.023316 0.032252 0.003262 0.002122 0.007866 0.008640 -0.004412 -0.010540 0.001531 0.009009 1.614768 1.516589 0.142599 0.129688 1.627854 0.330444 1.699862 -0.000088 24 H 2.969476 8.159531 0.345354 0.121985 0.911881 0.63193639E+01 0.59344033E+02 1.638295 1.534233 -1.036166 2.400106 0.996988 3.542057 10.170422 0.466941 1.396821 -0.683562 0.040041 0.010485 -0.015425 0.044172 0.002120 -0.012758 0.004783 0.001053 -0.017374 -0.016172 0.003681 0.012491 1.699264 2.172214 0.246996 -0.330751 1.383688 -0.103818 1.541892 -0.000055 25 H -1.465681 11.307669 2.240336 0.185325 0.820242 0.59195564E+01 0.54614843E+02 1.530645 1.486523 -0.957006 2.456271 0.998797 3.276699 9.284625 0.474241 1.399862 -0.684113 -0.012502 0.003901 -0.001805 0.013220 0.000250 -0.000517 0.000124 -0.000616 -0.021882 -0.007321 0.003276 0.004044 1.538771 1.852457 -0.315650 0.054724 1.428317 -0.076117 1.335539 0.000282 26 H -0.000489 11.091088 1.725282 0.165553 0.908222 0.65315255E+01 0.61535526E+02 1.613488 1.542077 -0.914983 2.461345 0.998716 3.363415 9.515995 0.476174 1.365302 -0.690929 0.009026 0.002928 -0.006622 0.011572 0.001034 -0.004651 -0.002776 -0.002518 -0.009680 -0.006741 0.000979 0.005762 1.640966 1.700796 0.098104 -0.412836 1.374356 -0.156980 1.847746 0.000401 27 H -0.300415 11.085937 3.267466 0.194607 0.870773 0.62978505E+01 0.59238361E+02 1.605527 1.540729 -1.279062 2.294297 0.998012 3.481753 10.086806 0.460685 1.413486 -0.679850 0.004308 -0.000455 0.011135 0.011948 -0.002392 -0.002527 -0.008299 -0.000207 0.004135 -0.009363 0.000600 0.008763 1.629978 1.474463 0.096635 0.293097 1.365923 0.240717 2.049549 0.000266 28 H 8.381383 17.089155 10.062904 0.099781 0.935280 0.71762107E+01 0.69610804E+02 1.663193 1.628833 -1.140906 2.320706 0.993820 3.874888 11.331072 0.455445 1.386402 -0.684413 -0.008886 -0.009768 -0.027874 0.030844 0.004519 -0.002064 0.007731 0.011087 -0.008881 -0.012414 0.003724 0.008690 1.672466 1.462648 0.084828 0.071093 1.658983 0.351598 1.895766 -0.000045 29 H 9.157377 17.109787 11.432411 0.112969 0.888354 0.67976539E+01 0.65153567E+02 1.621466 1.596530 -1.135166 2.335398 0.993627 3.781059 11.047167 0.454465 1.406134 -0.680930 0.025783 -0.010285 0.024253 0.036861 -0.003679 -0.000946 -0.005116 0.014038 0.000054 -0.010500 0.002569 0.007931 1.632447 1.757941 -0.235699 0.275145 1.548074 -0.230358 1.591326 -0.000694 30 H 9.498120 21.451678 10.381463 0.109126 0.920790 0.70287511E+01 0.68063103E+02 1.670480 1.630242 -1.207106 2.295936 0.993232 3.898299 11.519497 0.446083 1.417938 -0.678219 -0.022547 0.009041 -0.023558 0.033839 -0.001480 0.008983 0.004237 -0.004529 0.001439 -0.011267 0.002329 0.008938 1.691286 1.415429 -0.088166 0.155143 1.615223 -0.302350 2.043205 -0.014861 31 H 10.819095 21.041727 11.130226 0.108844 1.045055 0.79855677E+01 0.78502269E+02 1.716359 1.661454 -0.814873 2.478907 0.998167 3.569823 10.059706 0.480648 1.296290 -0.705379 0.027437 -0.005833 0.004776 0.028454 0.004499 -0.002225 0.004417 0.006330 -0.007630 -0.008403 0.001630 0.006773 1.736572 2.264069 -0.108625 -0.178506 1.493516 0.018913 1.452131 -0.019378 32 H 11.144214 3.093136 2.499351 0.123593 1.091204 0.84015231E+01 0.83989723E+02 1.798504 1.727994 -1.003832 2.404539 0.996191 3.629038 10.451675 0.459706 1.332778 -0.697638 0.004452 -0.010285 0.035683 0.037402 0.006647 0.000308 -0.005794 -0.006952 0.010321 -0.010102 0.000333 0.009769 1.833938 1.613417 -0.091046 0.221889 1.722546 -0.458466 2.165850 -0.000425 33 H 10.996159 3.023516 0.931861 0.091984 1.202436 0.93073689E+01 0.93472721E+02 1.772135 1.705871 -0.750492 2.499179 0.999163 3.467544 9.345379 0.520177 1.172457 -0.735653 0.003288 -0.012332 -0.025892 0.028867 0.004964 -0.008083 0.006170 -0.004849 0.000506 -0.013266 0.005233 0.008032 1.793382 1.557294 -0.021532 -0.040840 1.696295 0.374168 2.126557 -0.000205 34 H 2.323682 5.934439 0.388523 0.128799 1.020279 0.75096992E+01 0.72451628E+02 1.665517 1.599173 -0.903393 2.460355 0.999054 3.348049 9.243164 0.497142 1.277026 -0.710442 0.027710 -0.020944 -0.011649 0.036636 -0.003479 -0.013053 0.005569 -0.000019 -0.028348 -0.017643 0.001965 0.015678 1.665661 1.709069 -0.264518 -0.215759 1.762925 0.152259 1.524989 0.000351 35 H 0.543264 2.979686 1.391837 0.183538 1.024101 0.75264910E+01 0.71980396E+02 1.618870 1.555225 -1.193073 2.341071 0.997468 3.140689 8.374026 0.531446 1.205106 -0.727559 -0.006437 -0.009677 0.010752 0.015833 -0.001274 -0.003604 -0.001438 -0.008854 -0.024706 -0.009806 0.001027 0.008779 1.633066 1.489901 0.172574 -0.120137 1.881238 -0.335666 1.528058 0.000114 36 H 1.745532 3.972339 1.223625 0.178580 0.920789 0.65851685E+01 0.61307181E+02 1.551390 1.490086 -0.806777 2.523080 0.999855 3.065926 8.238988 0.520325 1.264407 -0.714207 0.011287 0.004750 0.009748 0.015652 0.001195 0.004416 0.002415 0.005946 -0.012645 -0.006576 -0.000772 0.007348 1.562196 1.936598 0.128768 0.235848 1.375565 0.019267 1.374425 0.000669 37 H 0.852121 3.608791 -0.010420 0.183047 0.861770 0.59618361E+01 0.53448967E+02 1.411109 1.359395 -0.722190 2.559982 0.999993 2.845072 7.193800 0.587766 1.162365 -0.738837 -0.004262 -0.000640 -0.013338 0.014017 -0.001926 0.003361 -0.000187 -0.001418 0.019899 -0.005970 -0.001685 0.007655 1.432094 1.179193 -0.011644 -0.040234 1.197729 0.140801 1.919361 0.000332 38 H 2.441479 19.309106 14.149097 0.135067 0.879178 0.62394073E+01 0.58556985E+02 1.610554 1.534197 -1.108859 2.364786 0.996935 3.580784 10.364941 0.461339 1.414654 -0.679651 -0.031964 0.009622 0.012373 0.035600 0.002316 -0.004411 -0.000355 0.001018 -0.015724 -0.007175 0.000906 0.006269 1.633971 1.859824 -0.218001 -0.298976 1.514825 0.164221 1.527263 0.000540 39 H 6.177226 15.366840 10.994764 0.189051 0.839341 0.61418906E+01 0.57667836E+02 1.594693 1.544196 -1.334208 2.274021 0.995633 3.540665 10.399183 0.448065 1.455907 -0.671829 -0.006811 -0.001596 -0.012569 0.014384 -0.001285 0.005235 -0.002119 -0.011787 0.018215 -0.010602 0.001891 0.008711 1.613137 1.549484 0.097598 0.334375 1.406758 0.266928 1.883170 0.000671 40 H 6.295926 15.219881 12.553323 0.174087 0.890515 0.64708085E+01 0.60476151E+02 1.561940 1.511148 -0.934050 2.457268 0.999090 3.221180 8.909888 0.495215 1.323386 -0.700311 -0.003606 -0.005325 0.008560 0.010707 0.001088 -0.001506 -0.003277 -0.004863 -0.005091 -0.003731 -0.001572 0.005304 1.575070 1.424870 0.076237 -0.297919 1.390428 -0.246667 1.909911 0.000817 41 H 7.584986 15.426143 11.681007 0.177831 0.849699 0.61712303E+01 0.57685730E+02 1.580125 1.526979 -1.168974 2.355472 0.995981 3.408208 9.805336 0.462471 1.416855 -0.680242 0.016192 -0.000900 0.000357 0.016221 -0.002367 -0.001153 -0.000293 0.001804 -0.008796 -0.003365 -0.000724 0.004089 1.601333 2.093787 -0.214401 -0.145850 1.405470 0.048855 1.304743 -0.000034 42 H 7.924436 23.756709 13.605760 0.094035 1.215869 0.92613051E+01 0.93324889E+02 1.818569 1.726565 -0.747343 2.502993 0.999225 3.522083 9.652966 0.503565 1.207049 -0.726959 0.006976 0.021856 -0.013704 0.026723 -0.000316 -0.006643 -0.004773 0.003775 -0.013398 -0.009955 0.001630 0.008325 1.865274 1.545219 0.270895 -0.068006 2.500935 -0.060466 1.549669 -0.016448 43 H 8.029103 22.400515 14.385784 0.091162 1.047003 0.79771964E+01 0.78843077E+02 1.746247 1.677863 -1.125616 2.329646 0.995058 3.829469 11.021758 0.468273 1.323409 -0.697789 0.011918 -0.028319 0.015165 0.034264 -0.006374 -0.001888 -0.008408 0.011079 0.002084 -0.013762 0.004906 0.008856 1.788163 1.573726 -0.140492 0.295113 1.557609 -0.304904 2.233154 -0.012851 44 H 4.137699 16.011426 12.685808 0.125235 1.039193 0.78371210E+01 0.77534954E+02 1.764331 1.691350 -1.352265 2.240438 0.994117 3.793877 11.119604 0.452297 1.368805 -0.688194 -0.005091 -0.032933 -0.005389 0.033758 0.001547 -0.009732 -0.003428 -0.007203 -0.044310 -0.019155 0.006374 0.012781 1.774086 1.622824 0.130220 0.000508 2.139745 0.221887 1.559688 -0.000048 45 H -0.532726 13.754489 0.071453 0.177148 0.922738 0.66406939E+01 0.61486402E+02 1.508915 1.460696 -0.771544 2.532562 0.999974 2.989940 7.816944 0.549039 1.204862 -0.728369 0.002953 0.000961 0.011293 0.011712 -0.003419 0.002628 0.003256 0.005205 0.012302 -0.007763 0.002042 0.005721 1.519820 1.348286 0.109756 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0.66710671E+01 0.63125048E+02 1.603028 1.546707 -0.823301 2.478972 0.997392 3.573785 10.102829 0.481335 1.344783 -0.694189 -0.027001 -0.009454 -0.009788 0.030236 -0.000772 0.002627 0.005024 0.015417 0.010029 -0.011274 0.003352 0.007922 1.634134 2.125954 -0.069640 0.322727 1.308328 0.011238 1.468119 -0.019790 55 H 12.489830 9.802806 7.085713 0.104812 0.922674 0.72902278E+01 0.70925551E+02 1.646228 1.641373 -1.127252 2.336764 0.993648 3.800336 11.093408 0.454297 1.385814 -0.685166 0.024795 0.026158 -0.002828 0.036153 0.007065 -0.005769 0.002931 -0.010127 0.002555 -0.012302 0.004035 0.008267 1.635948 1.556286 0.194916 -0.051038 1.937651 -0.066823 1.413905 -0.010905 56 H 1.055459 8.970002 5.309819 0.105793 0.926901 0.72539675E+01 0.70492593E+02 1.651768 1.636527 -1.107328 2.339994 0.994934 3.818351 11.143653 0.455235 1.384529 -0.685250 0.020059 0.026224 0.008164 0.034010 0.005325 -0.006394 0.004414 -0.002744 -0.023336 -0.013048 0.003644 0.009403 1.654135 1.710204 0.356573 -0.010460 1.843811 0.028244 1.408390 -0.016559 57 H 12.535780 8.263540 4.741176 0.106717 0.945107 0.69929580E+01 0.67640842E+02 1.700041 1.625763 -1.201581 2.294438 0.993585 3.922747 11.591262 0.446759 1.417375 -0.678179 -0.027677 -0.000346 -0.009952 0.029414 -0.009080 -0.003584 0.002467 0.013747 -0.005711 -0.010485 -0.003058 0.013543 1.748240 2.083988 -0.099074 0.521056 1.360503 -0.066276 1.800228 -0.016196 58 H 5.626684 17.725121 4.373493 0.102423 1.075109 0.84182257E+01 0.83981944E+02 1.760851 1.714141 -0.924238 2.428754 0.997248 3.655975 10.430208 0.469069 1.308893 -0.702606 0.003961 0.033429 0.007906 0.034579 0.001146 0.008042 -0.002013 -0.006857 -0.017546 -0.011940 0.005254 0.006686 1.781967 1.538898 0.252971 0.006136 2.304757 -0.143228 1.502246 -0.011570 59 H 5.663705 16.245162 3.840576 0.091777 1.107948 0.81059477E+01 0.79941502E+02 1.780690 1.666646 -0.845002 2.458448 0.997393 3.657842 10.306244 0.483307 1.285033 -0.707298 0.005506 -0.024509 -0.013287 0.028418 -0.006876 0.003771 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0.70216236E+01 0.67291821E+02 1.608985 1.585905 -0.864181 2.458449 0.996561 3.633957 10.335121 0.475810 1.343222 -0.694458 0.016865 0.012896 -0.023954 0.032008 0.000369 -0.003870 -0.005082 0.013995 0.010925 -0.010689 0.001581 0.009108 1.611714 1.513926 0.040636 -0.187437 1.393465 -0.195434 1.927751 -0.000072 66 H 7.223848 4.813755 7.646914 0.122538 0.910268 0.63062414E+01 0.59197436E+02 1.637309 1.533409 -1.039236 2.399270 0.996921 3.539185 10.164321 0.466657 1.398223 -0.683305 0.039983 -0.018371 -0.001197 0.044018 -0.011816 0.004335 0.000956 0.011216 0.013050 -0.015749 0.003523 0.012226 1.698182 2.170604 -0.409486 -0.048474 1.591291 -0.016559 1.332651 -0.000038 67 H 2.788696 4.880778 3.973061 0.184419 0.823243 0.59464207E+01 0.54923377E+02 1.534090 1.489606 -0.958118 2.455008 0.998811 3.283844 9.309206 0.473899 1.399324 -0.684197 -0.012694 -0.003459 -0.002540 0.013400 -0.000511 0.000153 0.004818 0.008153 0.003327 -0.007394 0.003505 0.003889 1.542319 1.857517 0.206070 0.247155 1.427490 0.078578 1.341950 0.000288 68 H 4.253891 4.543020 4.418151 0.165080 0.909627 0.65466405E+01 0.61744568E+02 1.618659 1.546639 -0.931064 2.455023 0.998654 3.370819 9.557753 0.473953 1.370221 -0.689962 0.008981 -0.007203 0.001070 0.011562 -0.004350 0.001460 0.004177 -0.000372 -0.003604 -0.006745 0.001027 0.005718 1.646390 1.706735 -0.409031 0.122161 1.871880 -0.127163 1.360554 0.000407 69 H 3.953951 5.881166 3.651524 0.193747 0.871501 0.63013674E+01 0.59257923E+02 1.604121 1.539313 -1.265745 2.300001 0.998088 3.479211 10.066196 0.461896 1.410101 -0.680507 0.004277 0.010067 -0.005703 0.012335 -0.000764 0.003410 0.003396 -0.008978 -0.021982 -0.009454 0.000589 0.008865 1.628583 1.473016 0.205466 -0.229971 1.669142 -0.416229 1.743591 0.000276 70 H 4.127048 17.359019 9.940839 0.100536 0.931686 0.71408263E+01 0.69175513E+02 1.658568 1.624599 -1.136901 2.323167 0.994010 3.863292 11.286183 0.456170 1.386038 -0.684522 -0.008866 -0.018938 0.022222 0.030513 -0.003923 -0.002722 -0.004403 0.017074 0.008757 -0.012424 0.003825 0.008598 1.667708 1.459039 0.018971 -0.108388 1.528031 -0.276837 2.016054 -0.000043 71 H 4.903029 18.534732 9.238222 0.113217 0.886077 0.67742020E+01 0.64859523E+02 1.617554 1.592918 -1.126241 2.339474 0.993750 3.771480 11.005988 0.455439 1.404624 -0.681251 0.025736 0.025975 -0.003552 0.036738 0.001054 0.003984 -0.000404 0.004006 -0.029377 -0.010723 0.002748 0.007976 1.628409 1.753334 0.354380 0.066269 1.775255 0.096049 1.356638 -0.000694 72 H 5.243812 15.453625 6.003504 0.109199 0.921515 0.70413408E+01 0.68265142E+02 1.676274 1.635591 -1.232825 2.285292 0.992906 3.912407 11.595483 0.443442 1.424706 -0.676920 -0.022438 -0.025091 0.003986 0.033895 0.008464 -0.003187 -0.001417 0.000186 0.016304 -0.011277 0.002383 0.008893 1.697285 1.419677 0.179423 -0.001222 2.207332 -0.034387 1.464845 -0.014875 73 H 6.564777 16.307050 5.984153 0.109792 1.043086 0.79688451E+01 0.78322548E+02 1.716824 1.661811 -0.822187 2.476469 0.998123 3.567664 10.063427 0.479530 1.299569 -0.704703 0.027150 0.006744 0.002314 0.028071 -0.004105 -0.002536 -0.001809 0.010864 0.006206 -0.008461 0.001867 0.006594 1.737068 2.265189 -0.100031 0.183559 1.446246 0.008485 1.499769 -0.019365 74 H 2.635531 9.212385 10.957549 0.123473 1.091390 0.84006961E+01 0.83953835E+02 1.796256 1.725927 -0.993983 2.408193 0.996304 3.627373 10.434783 0.460914 1.329722 -0.698251 0.004353 0.036337 -0.009166 0.037727 -0.003051 -0.005869 0.002077 -0.013043 -0.008767 -0.010018 0.000346 0.009672 1.831602 1.611463 0.237190 -0.032083 2.448562 0.037033 1.434782 -0.000422 75 H 15.250490 7.889708 11.801583 0.091982 1.203988 0.93235160E+01 0.93686235E+02 1.774589 1.708101 -0.754332 2.497612 0.999167 3.469724 9.357330 0.519435 1.173487 -0.735407 0.003452 -0.015880 0.023504 0.028574 -0.009491 -0.000196 -0.002269 0.002104 0.021579 -0.013308 0.005122 0.008186 1.795915 1.559284 -0.024616 0.039073 1.697143 -0.374096 2.131320 -0.000205 76 H 6.578038 5.963694 9.552315 0.129255 1.019521 0.75043112E+01 0.72397076E+02 1.665781 1.599481 -0.905565 2.459660 0.998967 3.347260 9.245167 0.496612 1.278435 -0.710143 0.027321 0.000129 0.023880 0.036286 -0.009454 0.009688 0.003405 0.015286 0.017867 -0.017572 0.001839 0.015734 1.665906 1.709307 -0.054635 0.336819 1.452950 0.026968 1.835462 0.000356 77 H 4.797590 8.309974 11.609554 0.184225 1.023014 0.75167140E+01 0.71867170E+02 1.618166 1.554545 -1.195858 2.340287 0.997498 3.138355 8.368037 0.531366 1.205618 -0.727445 -0.006425 0.014264 0.002860 0.015903 -0.002349 0.002904 0.007987 0.002537 0.009295 -0.009745 0.000957 0.008788 1.632355 1.489317 -0.190350 -0.089485 1.906147 0.320669 1.501601 0.000113 78 H 5.999867 7.667969 10.833996 0.179386 0.920056 0.65820272E+01 0.61305689E+02 1.554660 1.493028 -0.839866 2.509012 0.999740 3.066084 8.256693 0.517795 1.270010 -0.713009 0.010868 0.005944 -0.008813 0.015203 0.003211 -0.003199 0.000133 0.010910 0.001888 -0.006785 -0.000618 0.007403 1.565546 1.941369 0.140462 -0.230208 1.360595 -0.009176 1.394673 0.000672 79 H 5.106464 6.781030 11.765856 0.183620 0.859958 0.59473888E+01 0.53300815E+02 1.411005 1.359271 -0.722536 2.560670 0.999994 2.841600 7.189801 0.586653 1.164977 -0.738232 -0.004650 -0.010875 0.007157 0.013824 0.003737 -0.000006 -0.003913 -0.008679 -0.001181 -0.005946 -0.001685 0.007632 1.431998 1.179038 -0.028872 0.030080 1.616934 -0.382981 1.500023 0.000337 80 H -1.812877 19.787784 5.975221 0.134206 0.881748 0.62615392E+01 0.58810931E+02 1.612862 1.536232 -1.103249 2.366295 0.996971 3.586599 10.382509 0.461387 1.413396 -0.679870 -0.032051 0.005956 -0.014600 0.035720 -0.004822 0.000235 0.003249 0.006529 -0.000595 -0.007047 0.000820 0.006227 1.636358 1.862740 -0.150276 0.339115 1.383674 -0.087672 1.662662 0.000541 81 H 1.922870 19.027197 10.966481 0.189051 0.838714 0.61361848E+01 0.57599614E+02 1.593802 1.543434 -1.260432 2.307699 0.996284 3.538601 10.391056 0.448204 1.455825 -0.671853 -0.006665 -0.010356 0.007660 0.014503 0.004957 -0.001612 -0.000562 -0.015885 0.005534 -0.010444 0.001858 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0.092536 1.103483 0.80663608E+01 0.79455064E+02 1.776300 1.662916 -0.845844 2.458766 0.997349 3.649266 10.276412 0.483691 1.285565 -0.707213 0.005648 0.000837 0.027447 0.028035 0.006757 0.004165 -0.003200 0.004991 0.013673 -0.011099 0.003919 0.007180 1.843566 1.555515 -0.036147 0.445596 1.457569 -0.194103 2.517614 -0.017863 102 H 6.588620 14.024382 7.955053 0.120587 0.851469 0.57966957E+01 0.53361749E+02 1.574325 1.475470 -1.011100 2.409939 0.997271 3.524482 10.073966 0.472438 1.408354 -0.681030 -0.033900 0.003825 -0.020895 0.040005 0.001735 0.003806 -0.011519 0.008246 -0.010170 -0.015183 0.005886 0.009297 1.633528 1.977695 -0.089469 0.465515 1.371750 -0.022484 1.551140 0.000077 103 H 10.053791 11.268156 7.864248 0.127837 0.865471 0.63092759E+01 0.59232942E+02 1.579574 1.533057 -1.055233 2.390692 0.996702 3.547144 10.187725 0.467040 1.396909 -0.683467 0.016136 -0.014197 0.029463 0.036468 0.002109 0.007573 -0.008227 0.000857 0.007926 -0.012001 0.000817 0.011185 1.581984 1.484824 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0.71356060E+01 0.69086158E+02 1.655879 1.622030 -1.123482 2.328864 0.994104 3.856682 11.249798 0.457539 1.382668 -0.685198 -0.008861 0.028905 0.005129 0.030665 -0.000528 0.004776 -0.003285 0.003378 -0.031588 -0.012338 0.003777 0.008561 1.664996 1.456864 -0.103300 0.037636 2.129950 -0.072597 1.408174 -0.000042 113 H 0.648712 15.922031 9.101271 0.113298 0.887889 0.67941259E+01 0.65116308E+02 1.621388 1.596511 -1.137842 2.334418 0.993602 3.780915 11.049229 0.454264 1.406829 -0.680793 0.025733 -0.015736 -0.020557 0.036502 0.002709 -0.002773 0.005884 0.012881 -0.001692 -0.010695 0.002987 0.007708 1.632359 1.757891 -0.120129 -0.341541 1.380930 0.133616 1.758256 -0.000690 114 H 13.752502 14.661247 13.386937 0.109055 0.922811 0.70512690E+01 0.68361039E+02 1.675241 1.634642 -1.221797 2.289626 0.993008 3.910153 11.575249 0.444586 1.421050 -0.677597 -0.022461 0.015995 0.019732 0.033907 -0.007005 -0.005807 -0.002754 -0.007058 -0.005929 -0.011262 0.002371 0.008891 1.696218 1.418968 -0.090644 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0.999656 25.407165 71.691421 0.625608 0.435345 -1.051301 -0.016632 0.048701 0.017398 0.054324 -0.020109 0.025225 -0.006355 -0.013472 0.064364 -0.037478 -0.001710 0.039189 9.583837 10.962582 2.941003 -2.599116 11.782073 -0.197245 6.006857 0.004271 143 C 9.286281 18.767659 14.476588 -0.095818 43.999308 0.67684159E+03 0.17680738E+05 10.778190 8.864345 0.426994 2.039811 0.999425 33.341855 99.304926 0.538586 0.435349 -1.058028 -0.051616 0.045951 -0.007711 0.069535 0.123608 -0.050087 0.020968 -0.115135 0.235665 -0.186449 0.083377 0.103072 11.806066 16.608835 -4.728729 3.835097 8.691122 -1.980779 10.118241 0.019858 144 C 9.048501 8.505041 4.394333 -0.139819 24.808211 0.41230666E+03 0.96933217E+04 7.626721 6.897615 -0.427833 1.855524 0.997910 29.918584 89.816250 0.602067 0.432722 -1.040157 0.007071 -0.014744 -0.090942 0.092400 0.035873 -0.008828 -0.015724 0.008772 -0.058564 -0.030958 -0.019138 0.050096 7.976079 8.742435 0.659114 -0.888506 8.414371 0.232738 6.771432 -0.009980 145 C 6.831554 9.794193 1.935174 0.023702 39.471448 0.55737274E+03 0.13929174E+05 10.230014 8.178395 0.235718 2.024392 0.999798 30.581527 90.338247 0.544634 0.450010 -1.044840 0.000110 0.012914 0.039647 0.041697 0.030497 -0.009303 -0.094284 0.023440 -0.427286 -0.179632 0.057303 0.122329 11.708759 7.438872 -0.415161 -0.499200 8.067198 4.409193 19.620208 0.001939 146 C 11.849089 18.396375 12.919518 -0.057939 40.280229 0.62800729E+03 0.16119736E+05 10.256010 8.622078 0.294134 2.021043 0.999887 32.042165 94.964272 0.537554 0.443905 -1.051656 -0.006574 0.020903 -0.019358 0.029239 -0.020393 0.081234 0.101868 -0.026193 -0.291028 -0.178362 0.061582 0.116780 11.218990 8.260011 0.403779 -2.196164 7.532358 -2.384160 17.864599 -0.020647 147 C 9.521094 22.060169 12.328545 -0.109557 24.496742 0.37658259E+03 0.86376757E+04 7.477142 6.509520 -0.174858 1.933864 0.999391 29.141066 85.842308 0.632850 0.421958 -1.048841 -0.063609 -0.040953 -0.046388 0.088742 -0.022101 -0.031796 0.000454 -0.009546 0.004211 -0.040346 0.002765 0.037581 7.886697 7.385449 -0.182477 -1.612983 8.209650 0.593152 8.064991 -0.009885 148 C 4.588205 20.979857 13.732291 0.265967 29.033777 0.33822453E+03 0.74590109E+04 8.387331 6.303798 0.165325 2.096598 0.999231 24.052267 66.710382 0.630375 0.440586 -1.050548 -0.049997 0.052699 0.014391 0.074054 -0.026934 0.009858 -0.008125 0.008490 0.158734 -0.053723 -0.002151 0.055875 9.408693 11.313243 2.017910 -1.648462 11.642442 1.104539 5.270393 0.015687 149 C 3.106441 17.548109 13.459878 0.000331 26.287734 0.38227420E+03 0.87617553E+04 7.936485 6.718841 -0.028844 2.008981 0.997674 27.243620 79.055751 0.603455 0.442838 -1.040914 0.015915 0.014770 -0.002925 0.021909 -0.011463 0.006851 -0.008572 -0.006936 0.050276 -0.020361 -0.002609 0.022970 8.496844 10.359240 1.350507 -2.026421 8.700380 0.940092 6.430912 0.004892 150 C 1.302626 8.873730 1.207251 -0.162181 30.172067 0.45780829E+03 0.10954125E+05 8.555186 7.266943 -0.087158 1.959364 0.997370 29.669740 87.374361 0.591781 0.432565 -1.049210 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0.88586525E+04 7.721292 6.544733 -0.206927 1.916942 0.999346 29.380058 86.160112 0.637563 0.417364 -1.053724 -0.041433 -0.038111 0.076915 0.095316 -0.017952 0.016475 0.025385 0.049631 -0.104264 -0.055545 0.006657 0.048888 8.271691 9.266234 -1.407072 0.484971 7.471055 -0.508620 8.077783 -0.009355 203 C 4.343230 5.855394 6.670395 0.166768 29.396896 0.36639720E+03 0.82996884E+04 8.552923 6.612907 -0.163072 1.976696 0.999464 25.875864 74.366016 0.604133 0.447573 -1.039347 0.006464 0.022869 0.048103 0.053654 0.021618 -0.012468 -0.005850 -0.035315 0.021296 -0.033449 0.003784 0.029665 9.650862 12.123697 -3.459125 2.423483 7.208573 0.248021 9.620316 0.003664 204 C 10.003624 5.674915 7.715389 -0.047122 37.906848 0.61780614E+03 0.15808236E+05 9.892548 8.605433 0.195720 1.994970 0.999595 31.847148 94.533789 0.532538 0.449495 -1.047367 0.014697 0.022113 0.009354 0.028151 0.109417 0.046436 -0.078075 0.099157 0.200328 -0.186108 0.086027 0.100080 10.287870 10.269834 -3.730741 -0.729017 13.360920 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3.624729 0.285382 27.880343 0.33166782E+03 0.72939662E+04 8.250904 6.303775 0.096988 2.082180 0.999255 23.860185 66.538792 0.619893 0.449293 -1.043233 0.035833 0.035569 -0.059283 0.077869 -0.010326 -0.028384 0.031554 -0.080851 0.003620 -0.055593 -0.007208 0.062801 9.188842 11.529834 0.745011 2.433500 6.492496 -2.551531 9.544196 0.015500 214 C 7.635206 10.463716 6.947274 0.269791 27.719195 0.34817739E+03 0.77736206E+04 8.276623 6.499607 0.010357 2.049482 0.999278 24.448871 69.366297 0.602946 0.454993 -1.036870 -0.005174 -0.043634 0.061659 0.075714 -0.042658 -0.026905 0.009341 -0.025927 -0.005594 -0.049772 -0.005831 0.055603 9.228365 11.104303 3.566676 1.895474 8.220697 -1.132633 8.360096 0.012258 215 C 4.321915 12.920856 6.689747 -0.058143 40.091919 0.60583948E+03 0.15411669E+05 10.182284 8.427543 0.530651 2.093465 0.999720 31.875580 94.047678 0.547694 0.439618 -1.054209 0.033137 0.009034 -0.059810 0.068970 -0.030611 0.151918 -0.006726 -0.143347 -0.099846 -0.197583 0.071409 0.126174 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7.488923 6.519816 -0.171051 1.934384 0.999420 29.187389 86.006040 0.632515 0.421828 -1.048953 -0.064016 0.061399 -0.012390 0.089563 0.039589 -0.003412 -0.001546 -0.008579 0.010858 -0.041680 0.003331 0.038350 7.899163 7.398743 1.492937 0.650170 8.630011 -0.360592 7.668736 -0.009994 222 C 8.842587 11.995255 11.302903 0.264964 29.055671 0.33857839E+03 0.74687388E+04 8.390601 6.306853 0.165209 2.096357 0.999273 24.066268 66.756996 0.630261 0.440552 -1.050572 -0.050821 -0.038267 0.038306 0.074259 0.004848 -0.028866 0.040535 -0.047674 -0.006952 -0.054344 -0.002105 0.056449 9.411782 11.316255 0.420573 2.571399 7.823274 -3.312560 9.095817 0.015673 223 C 7.360784 13.947034 8.467129 -0.000809 26.350866 0.38356767E+03 0.87998800E+04 7.952847 6.733143 -0.031757 2.007335 0.997581 27.291520 79.263849 0.602347 0.443226 -1.040562 0.016901 -0.004161 0.014821 0.022861 0.000415 -0.013560 0.014346 -0.016365 0.022035 -0.021151 -0.002142 0.023293 8.514279 10.378558 1.083456 2.185944 7.830905 -1.455551 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0.015800 0.130664 9.684311 10.835326 -1.481326 3.764320 6.536253 -1.650076 11.681355 -0.493839 265 N 1.100924 18.877640 6.941319 -0.283921 38.739039 0.56789652E+03 0.14147189E+05 9.691156 7.854539 -0.510309 1.843004 0.997607 29.815828 85.710253 0.603534 0.407383 -1.079602 -0.094552 0.045891 0.034041 0.110475 0.045529 0.025326 -0.021598 -0.055394 0.037190 -0.072158 0.023504 0.048653 10.419927 11.134074 -2.171156 2.064846 6.915569 0.662839 13.210137 0.039898 266 N 2.394312 6.739755 5.802544 -0.226069 40.091113 0.54189858E+03 0.13249863E+05 9.846368 7.600726 -0.131075 1.992002 0.997701 27.843108 77.515013 0.626598 0.399782 -1.092266 -0.081354 -0.017851 -0.133620 0.157453 0.009761 0.017533 -0.067181 0.032739 -0.152333 -0.097295 0.044419 0.052876 11.505576 17.180501 -5.715075 3.056119 9.060002 -0.909177 8.276223 0.030887 267 N 7.973805 18.104146 7.504008 -0.369574 35.291894 0.57296088E+03 0.14109471E+05 8.774376 7.756080 0.829013 2.248948 0.998308 30.067787 82.157852 0.631727 0.393723 -1.103941 -0.051939 0.088712 -0.013657 0.103701 0.094533 0.005595 0.025332 0.230530 0.276175 -0.196776 0.083862 0.112913 9.311078 8.028730 -1.826013 1.031126 13.430135 -1.767047 6.474371 0.041138 268 N 3.989694 6.466460 7.785353 -0.280590 37.651407 0.56725009E+03 0.14113718E+05 9.490588 7.855326 -0.479787 1.856531 0.997335 29.566789 84.680290 0.603468 0.407929 -1.080261 0.101640 -0.051507 -0.005171 0.114063 0.050352 0.000107 -0.013518 -0.073235 0.081735 -0.076260 0.022196 0.054064 9.988091 9.628502 -1.778947 1.004248 7.426593 1.987837 12.909178 0.038387 269 N 13.681923 5.535688 8.301895 -0.345605 38.587253 0.62116402E+03 0.15739214E+05 9.636194 8.309060 -0.009916 1.988367 0.996341 30.626350 87.229842 0.579963 0.416801 -1.079297 -0.045757 -0.002615 -0.015644 0.048428 -0.074138 -0.088933 -0.031888 -0.068888 0.074403 -0.144801 0.053839 0.090963 10.420218 11.725919 4.783652 0.962918 12.446949 -0.368648 7.087785 0.078054 270 N 2.999284 7.557098 9.903624 -0.221115 38.615258 0.51866464E+03 0.12551420E+05 9.619203 7.467120 -0.117242 2.001097 0.997457 27.591774 76.575235 0.627840 0.403135 -1.089309 -0.018172 0.086773 0.127649 0.155416 -0.014888 -0.072841 -0.024950 -0.040649 -0.092242 -0.097984 0.040543 0.057441 10.871687 15.778149 -4.680014 -2.859264 8.152603 2.228807 8.684307 0.029337 271 N 4.058102 19.859977 5.871019 -0.353993 39.569974 0.64815669E+03 0.16563652E+05 9.722554 8.431083 0.054874 2.005031 0.996849 31.004620 88.073211 0.582790 0.411261 -1.085207 0.057457 0.006206 0.016875 0.060205 -0.059127 -0.091496 -0.013615 -0.148923 0.102249 -0.155889 0.062371 0.093519 10.457563 12.853147 4.588281 0.744770 11.827791 -0.260860 6.691752 0.093561 272 N 3.081749 18.199547 8.431403 -0.217683 37.361525 0.51006540E+03 0.12289109E+05 9.403029 7.382827 0.008431 2.046641 0.997885 27.329045 75.624432 0.634396 0.400729 -1.091183 0.111665 -0.011922 0.103565 0.152764 -0.002406 -0.007845 -0.063109 0.006061 -0.206216 -0.099719 0.037815 0.061904 10.848137 16.142758 -5.943929 -0.199839 8.939976 0.769911 7.461675 0.024519 273 N 12.852310 7.881955 6.670395 -0.169932 34.414520 0.60811508E+03 0.15276101E+05 8.990433 8.134384 -0.186378 1.976480 0.996383 27.918137 78.318013 0.597564 0.408033 -1.088665 -0.042685 0.189795 -0.102821 0.220037 -0.020499 -0.040917 0.080730 0.144515 0.189859 -0.136599 0.014988 0.121612 9.363339 8.981103 -2.168956 -2.715975 7.892952 1.732671 11.215961 -0.488776 274 N 3.852632 16.858805 4.340744 -0.253961 37.628919 0.61227132E+03 0.15375722E+05 9.393204 8.033511 0.038873 2.016091 0.998704 29.071108 81.005057 0.617044 0.395274 -1.099558 0.147785 0.134583 -0.131206 0.239099 -0.110825 0.101801 0.013469 0.125214 0.106244 -0.167156 0.001532 0.165624 10.010731 12.126020 -3.243056 3.153481 7.807631 -2.080488 10.098541 -0.397391 275 N 5.040872 17.237827 6.849027 -0.153876 34.321995 0.57816135E+03 0.14365172E+05 9.022836 7.961789 -0.200392 1.976583 0.996572 27.610075 77.447905 0.599571 0.411153 -1.084796 0.084267 -0.185245 0.054101 0.210579 0.030819 -0.031126 0.047540 0.114235 0.293655 -0.126823 0.012775 0.114049 9.501485 7.314393 -1.614365 -1.712254 7.830580 1.500660 13.359481 -0.511763 276 N 9.422903 6.587642 8.072652 -0.383915 33.710563 0.55630124E+03 0.13601693E+05 8.433760 7.584041 0.922201 2.260624 0.999482 30.514055 83.143005 0.646101 0.387724 -1.107930 0.071826 -0.075405 -0.038360 0.110979 0.130602 0.051050 -0.083087 0.112836 0.097628 -0.199488 0.073346 0.126143 8.643677 9.283803 -2.592674 -0.525361 10.955230 0.526392 5.692000 0.044735 277 N 1.518272 18.184063 4.492580 -0.230275 41.207700 0.52630195E+03 0.12753149E+05 9.981322 7.469225 -0.122358 1.992227 0.997842 27.731430 76.430584 0.635882 0.397509 -1.095690 -0.016282 -0.054613 -0.143053 0.153987 -0.000150 -0.079567 -0.002141 -0.067785 0.014527 -0.097936 0.031414 0.066522 11.495730 14.696612 -4.474656 -4.717325 7.772077 3.160866 12.018501 0.025193 278 N 13.015700 3.045015 4.494069 -0.410629 33.356663 0.57112136E+03 0.14051381E+05 8.349286 7.673753 0.985726 2.274059 0.999347 30.923943 84.429572 0.643868 0.386650 -1.109073 -0.076475 0.036254 0.083959 0.119213 0.036885 0.149115 -0.080900 -0.050729 -0.200939 -0.211041 0.078227 0.132814 8.313439 9.047109 -0.961549 -1.828901 6.574699 -0.022051 9.318509 0.051970 279 N 11.085916 6.097748 4.571476 -0.340760 40.193444 0.62181269E+03 0.15794756E+05 10.018459 8.396582 -0.249364 1.923576 0.994154 30.492360 87.588225 0.567121 0.425184 -1.071558 -0.004649 -0.006552 0.016515 0.018366 -0.016095 -0.000908 0.098630 0.086747 -0.147717 -0.134273 0.054272 0.080000 11.225207 8.009958 -0.302499 2.049974 10.751722 -5.894136 14.913942 0.037938 280 N 6.400119 20.656694 10.257910 -0.350232 40.694329 0.63200893E+03 0.16060705E+05 9.932527 8.345343 -0.047653 1.973520 0.997465 30.935855 87.832817 0.583268 0.413234 -1.083150 0.031011 0.014932 -0.029257 0.045173 -0.013277 0.024821 0.008265 -0.001148 -0.364456 -0.125349 0.050604 0.074745 10.833945 7.153641 0.178305 0.800291 7.337785 -3.596350 18.010410 0.051231 281 N 4.870718 12.278839 2.654165 -0.181913 35.607576 0.58488639E+03 0.14520768E+05 9.142821 7.929865 0.011652 2.038196 0.997035 27.678373 76.680789 0.611923 0.403173 -1.094146 -0.170017 0.144998 0.013664 0.223868 0.128643 0.012692 -0.047126 -0.032027 0.036340 -0.146332 0.016267 0.130066 9.672098 10.820629 3.993665 -0.600204 11.809609 -1.402952 6.386057 -0.494409 282 N 9.609629 13.761401 9.952748 -0.283162 38.753792 0.56806680E+03 0.14155148E+05 9.701506 7.861782 -0.510639 1.842763 0.997621 29.831223 85.818364 0.602445 0.408013 -1.078983 -0.095023 0.006255 -0.056448 0.110702 -0.001212 -0.051946 0.014376 -0.068262 -0.001526 -0.072285 0.023782 0.048503 10.431890 11.147372 2.878405 0.848987 11.075444 -3.060553 9.072853 0.039242 283 N 6.648625 10.249712 6.147898 -0.225766 40.120477 0.54233413E+03 0.13265867E+05 9.859814 7.611004 -0.144001 1.987989 0.997774 27.858328 77.624450 0.625157 0.400542 -1.091526 -0.081623 -0.107185 0.082761 0.158114 0.011697 -0.017292 0.058906 0.017005 -0.191143 -0.096559 0.042818 0.053741 11.521395 17.204591 5.511868 3.425536 9.271013 0.793730 8.088580 0.030379 284 N 3.719500 14.635453 10.341271 -0.368708 35.263289 0.57236436E+03 0.14091334E+05 8.769858 7.752239 0.832587 2.250380 0.998283 30.052904 82.111375 0.631849 0.393743 -1.103910 -0.051947 -0.056606 -0.070252 0.104106 -0.042429 -0.085019 -0.122435 0.062409 -0.228623 -0.197087 0.083859 0.113228 9.306094 8.025489 1.804379 1.065400 9.737080 3.892942 10.155712 0.041035 285 N 8.243987 12.103523 5.393180 -0.284130 37.802225 0.57003231E+03 0.14201561E+05 9.516807 7.875498 -0.483023 1.854658 0.997229 29.650489 85.000369 0.602534 0.408026 -1.080101 0.101755 0.022015 0.046315 0.113946 -0.025370 -0.043717 0.005796 -0.089149 0.036835 -0.076631 0.021461 0.055170 10.016832 9.658800 1.764955 1.045544 9.842788 -3.376256 10.548907 0.037606 286 N 5.173205 13.016251 5.940983 -0.346190 38.592543 0.62125029E+03 0.15741724E+05 9.636329 8.308981 -0.006293 1.989250 0.996299 30.628942 87.234111 0.580043 0.416735 -1.079355 -0.044960 -0.012410 0.010200 0.047744 -0.040230 0.108749 0.013960 -0.098691 -0.012529 -0.144752 0.053069 0.091684 10.420746 11.726196 -1.558578 -4.624121 8.748085 2.505240 10.787959 0.077913 287 N 7.253565 13.392677 3.389531 -0.223202 38.665591 0.51958963E+03 0.12577954E+05 9.621979 7.469932 -0.113659 2.001968 0.997375 27.614957 76.623311 0.628279 0.402721 -1.089715 -0.018269 0.066882 -0.138229 0.154642 -0.055861 0.048962 0.041394 -0.013766 -0.008779 -0.098029 0.040199 0.057831 10.874299 15.778846 -0.136786 5.484227 6.623214 -1.346154 10.220838 0.029388 288 N 12.566824 12.343322 9.637165 -0.355542 39.638038 0.64959505E+03 0.16610096E+05 9.734973 8.441387 0.050488 2.003293 0.996837 31.035872 88.196092 0.582318 0.411354 -1.085114 0.056240 0.011831 -0.013366 0.059005 -0.049562 0.096934 0.016850 -0.144011 0.118903 -0.156055 0.062710 0.093345 10.471720 12.872083 -1.653139 -4.353438 8.212169 2.359106 10.330910 0.093491 289 N 11.590436 15.390900 9.794956 -0.214855 37.314741 0.50920415E+03 0.12266061E+05 9.405787 7.384444 -0.001479 2.044070 0.997841 27.306046 75.611768 0.633167 0.401583 -1.090346 0.110361 0.095231 -0.042434 0.151819 -0.005197 0.006165 0.074090 0.027338 -0.144988 -0.099101 0.038272 0.060829 10.852057 16.151150 2.799760 5.249480 7.165584 0.255044 9.239436 0.024380 290 N 4.343623 10.430189 4.724801 -0.170330 34.422063 0.60830693E+03 0.15281900E+05 8.990799 8.135149 -0.185156 1.976710 0.996375 27.922082 78.327816 0.597602 0.407981 -1.088716 -0.043221 -0.184134 -0.112140 0.219883 -0.025052 0.038390 -0.113410 0.089227 0.023451 -0.137299 0.015161 0.122138 9.363760 8.984399 -1.268218 3.237142 8.884574 -2.303434 10.222305 -0.488762 291 N 12.361347 12.518660 13.001390 -0.252053 37.559739 0.61085041E+03 0.15330302E+05 9.380009 8.022753 0.042609 2.017733 0.998725 29.039207 80.876187 0.617656 0.395133 -1.099715 0.148498 -0.180708 -0.051064 0.239405 0.143637 0.044949 -0.056749 0.048873 -0.117987 -0.167039 0.001646 0.165393 9.996157 12.108516 4.345597 1.226435 11.311219 0.045147 6.568737 -0.398607 292 N 13.549566 14.501384 11.419014 -0.151577 34.274867 0.57715657E+03 0.14334802E+05 9.017147 7.956696 -0.204395 1.975503 0.996558 27.587007 77.383228 0.599522 0.411342 -1.084608 0.084220 0.140133 0.134538 0.211733 -0.043278 -0.010469 -0.112134 0.002537 -0.037921 -0.126706 0.011999 0.114708 9.495473 7.310421 -0.677021 2.253314 10.671245 -3.142199 10.504751 -0.512009 293 N 0.914194 12.291740 5.144585 -0.384752 33.760951 0.55741236E+03 0.13636258E+05 8.444410 7.593565 0.916704 2.258597 0.999488 30.535324 83.235458 0.645418 0.387924 -1.107739 0.071110 0.004400 0.084186 0.110288 -0.021314 -0.138724 -0.003894 -0.037811 -0.354280 -0.199391 0.072995 0.126397 8.654580 9.296925 0.842739 2.510828 6.559667 2.018882 10.107148 0.044722 294 N 10.026995 11.987522 11.777765 -0.228309 41.195338 0.52607306E+03 0.12747202E+05 9.983161 7.470730 -0.129595 1.990117 0.997887 27.722424 76.423859 0.635369 0.397843 -1.095376 -0.017933 -0.096524 0.117639 0.153224 -0.068641 0.041043 0.012791 -0.047116 0.065786 -0.097617 0.030685 0.066932 11.497745 14.696481 -1.847634 6.235063 8.220624 -3.420873 11.576130 0.024669 295 N 4.506999 10.963921 10.001871 -0.411664 33.368109 0.57138285E+03 0.14059347E+05 8.351219 7.675509 0.984062 2.273530 0.999353 30.929673 84.448317 0.643798 0.386650 -1.109079 -0.076055 0.053941 -0.072773 0.118279 0.110938 -0.106630 0.094969 -0.025649 -0.127898 -0.211267 0.078274 0.132994 8.315408 9.049375 -1.103376 1.747302 8.653857 -1.177311 7.242991 0.052061 296 N 2.577235 9.504581 7.319423 -0.341785 40.199206 0.62190266E+03 0.15795765E+05 10.013980 8.392941 -0.242880 1.925564 0.994168 30.493698 87.555060 0.567741 0.424754 -1.071954 -0.005613 0.017007 -0.002644 0.018104 0.006290 0.013684 -0.035947 0.194716 0.179997 -0.134392 0.054886 0.079506 11.220025 8.007316 1.926202 -0.762668 18.967960 1.143528 6.684798 0.037926 297 N 2.145807 15.744119 6.753756 -0.349925 40.658720 0.63132779E+03 0.16038748E+05 9.925952 8.340143 -0.045070 1.974495 0.997503 30.921555 87.773720 0.583535 0.413165 -1.083217 0.030873 -0.033423 0.001334 0.045519 0.028638 -0.001043 0.075487 0.143514 0.066536 -0.125891 0.050655 0.075237 10.826291 7.149681 0.602217 -0.554420 18.441267 -2.821585 6.887924 0.051201 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.340087 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 10801 The rms potential error without charges in kcal/mol is= 6.04474 The rms potential error with partial charges in kcal/mol is= 1.68783 The RRMSE value at monopole order= 0.27922 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.68198 The RRMSE value at monopole order with cloud penetration is= 0.27825 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38119 The RRMSE value at dipole order= 0.06306 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37530 The RRMSE value at dipole order with cloud penetration= 0.06209 ****************************************************** 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.