212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.057000 0.000000 0.000000 }, { 6.528495 11.545986 0.000000 }, { 5.535224 -0.000000 19.183390 }] Cu 12.560359 5.772993 9.591695 0.283673 Cu 3.264247 5.772993 0.000000 0.283688 Cu 0.000000 0.000000 0.000000 0.271524 Cu 2.767612 0.000000 9.591695 0.272545 H 14.215296 7.474871 11.521544 0.081398 H 16.030119 7.209314 12.910421 0.115991 H 15.935693 3.276751 12.275451 0.116527 H 14.121423 3.544618 10.888492 0.075014 H 17.958602 5.814559 13.453311 0.105547 H 17.808532 4.258160 13.426455 0.104301 H 12.872554 2.526262 1.406142 0.072681 H 11.661759 4.470606 1.477121 0.114069 H 14.792282 2.953463 17.878919 0.112552 H 16.105320 1.080704 17.800268 0.071746 H 14.195982 5.052523 18.753682 0.113155 H 9.059267 5.239568 1.078107 0.116231 H 14.193071 5.061760 7.222546 0.075415 H 15.692568 5.953110 5.749262 0.116177 H 15.620774 9.331466 7.867108 0.115420 H 14.117133 8.336202 9.294352 0.073093 H 16.468497 8.091427 4.696094 0.119527 H 17.639252 8.003677 5.726242 0.113035 H 17.060907 10.520702 1.097290 0.070857 H 16.010392 9.991896 3.040567 0.110305 H 19.275044 11.047199 5.037558 0.114800 H 13.689457 0.115460 3.029057 0.067370 H 16.007267 10.262072 5.622652 0.109644 H 17.405877 10.148922 6.324764 0.105064 H 20.201534 7.474871 17.253541 0.081412 H 18.386710 7.209314 15.864664 0.115999 H 18.481140 3.276751 16.499634 0.116520 H 7.238410 3.544618 17.886593 0.075006 H 16.458229 5.814559 15.321774 0.105541 H 16.608300 4.258160 15.348630 0.104302 H 16.009055 2.526262 8.185553 0.072670 H 17.219849 4.470606 8.114574 0.114054 H 6.567551 2.953463 10.896166 0.112537 H 5.254515 1.080704 10.974817 0.071716 H 7.163849 5.052523 10.021403 0.113147 H 6.765340 5.239568 8.513588 0.116217 H 14.688536 5.061760 2.369149 0.075416 H 13.189039 5.953110 3.842433 0.116169 H 13.260830 9.331466 1.724587 0.115440 H 14.764472 8.336202 0.297343 0.073097 H 12.413108 8.091427 4.895601 0.119530 H 11.242353 8.003677 3.865453 0.113029 H 11.820696 10.520702 8.494405 0.070865 H 12.871212 9.991896 6.551128 0.110292 H 9.606558 11.047199 4.554137 0.114798 H 2.135155 0.115460 6.562638 0.067356 H 12.874337 10.262072 3.969043 0.109634 H 11.475726 10.148922 3.266931 0.105062 H 10.905423 4.071115 7.661846 0.081399 H 9.090600 4.336672 6.272969 0.115991 H 9.185026 8.269235 6.907939 0.116527 H 10.999296 8.001368 8.294898 0.075014 H 7.162117 5.731427 5.730079 0.105547 H 7.312187 7.287826 5.756935 0.104301 H 12.248165 9.019724 17.777248 0.072681 H 13.458960 7.075380 17.706269 0.114070 H 10.328437 8.592523 1.304471 0.112552 H 9.015399 10.465282 1.383122 0.071747 H 10.924737 6.493463 0.429708 0.113155 H 16.061452 6.306418 18.105283 0.116231 H 10.927648 6.484226 11.960844 0.075416 H 9.428151 5.592876 13.434128 0.116177 H 9.499945 2.214520 11.316282 0.115420 H 11.003586 3.209784 9.889038 0.073093 H 8.652222 3.454559 14.487296 0.119527 H 7.481467 3.542309 13.457148 0.113035 H 8.059812 1.025284 18.086100 0.070857 H 9.110327 1.554090 16.142823 0.110304 H 5.845675 0.498787 14.145832 0.114800 H 11.431262 11.430526 16.154333 0.067369 H 9.113452 1.283914 13.560738 0.109644 H 7.714842 1.397064 12.858626 0.105064 H 4.919185 4.071115 1.929849 0.081413 H 6.734009 4.336672 3.318726 0.115999 H 6.639579 8.269235 2.683756 0.116520 H 17.882309 8.001368 1.296797 0.075006 H 8.662490 5.731427 3.861616 0.105541 H 8.512419 7.287826 3.834760 0.104302 H 9.111664 9.019724 10.997837 0.072670 H 7.900870 7.075380 11.068816 0.114054 H 18.553168 8.592523 8.287224 0.112537 H 19.866204 10.465282 8.208573 0.071716 H 17.956870 6.493463 9.161987 0.113147 H 18.355379 6.306418 10.669802 0.116217 H 10.432183 6.484226 16.814241 0.075416 H 11.931680 5.592876 15.340957 0.116169 H 11.859889 2.214520 17.458803 0.115440 H 10.356247 3.209784 18.886047 0.073097 H 12.707611 3.454559 14.287789 0.119530 H 13.878366 3.542309 15.317937 0.113029 H 13.300023 1.025284 10.688985 0.070864 H 12.249507 1.554090 12.632262 0.110292 H 15.514161 0.498787 14.629253 0.114798 H 22.985564 11.430526 12.620752 0.067356 H 12.246382 1.283914 15.214347 0.109635 H 13.644993 1.397064 15.916459 0.105062 C 14.563806 6.627396 11.675011 0.030523 C 15.643997 6.468061 12.499897 -0.220442 C 16.156615 5.216476 12.724343 0.152069 C 15.587736 4.126535 12.123902 -0.194871 C 14.506991 4.285870 11.297098 0.044552 C 17.349353 5.084852 13.645145 -0.241271 C 12.153832 2.630176 0.824886 0.054286 C 11.411783 3.789393 0.895864 -0.216110 C 10.295699 3.927944 0.095917 0.163654 C 15.539262 2.895733 18.431401 -0.219716 C 16.333851 1.771154 18.379606 0.027712 C 9.410733 5.154359 0.178406 -0.236027 C 14.470605 5.941564 7.347238 0.060368 C 15.374736 6.472680 6.453292 -0.234202 C 15.811124 7.781995 6.599086 0.152585 C 15.333675 8.460899 7.700213 -0.229955 C 14.423497 7.855889 8.559629 0.030710 C 16.757264 8.380077 5.574693 -0.238886 C 17.525446 10.617689 1.897237 0.052252 C 16.897076 10.273618 3.063587 -0.226382 C 17.563790 10.338276 4.283651 0.156272 C 18.806744 10.904029 4.247203 -0.236127 C 19.375421 11.268882 3.023302 0.028858 C 16.888074 9.862581 5.557428 -0.233940 C 19.853024 6.627396 17.100074 0.030511 C 18.772833 6.468061 16.275188 -0.220462 C 18.260216 5.216476 16.050742 0.152044 C 18.829096 4.126535 16.651183 -0.194893 C 19.909841 4.285870 17.477987 0.044518 C 17.067479 5.084852 15.129940 -0.241276 C 16.727778 2.630176 8.766809 0.054241 C 17.469826 3.789393 8.695831 -0.216141 C 5.528909 3.927944 9.495778 0.163556 C 5.820572 2.895733 10.343684 -0.219740 C 5.025984 1.771154 10.395479 0.027640 C 6.413875 5.154359 9.413289 -0.236017 C 14.411002 5.941564 2.244457 0.060348 C 13.506871 6.472680 3.138403 -0.234212 C 13.070481 7.781995 2.992609 0.152578 C 13.547930 8.460899 1.891482 -0.229986 C 14.458108 7.855889 1.032066 0.030692 C 12.124341 8.380077 4.017002 -0.238906 C 11.356157 10.617689 7.694458 0.052257 C 11.984527 10.273618 6.528108 -0.226429 C 11.317814 10.338276 5.308044 0.156196 C 10.074858 10.904029 5.344492 -0.236136 C 9.506181 11.268882 6.568393 0.028780 C 11.993529 9.862581 4.034267 -0.233939 C 10.556913 4.918590 7.508379 0.030523 C 9.476722 5.077925 6.683493 -0.220442 C 8.964104 6.329510 6.459047 0.152069 C 9.532983 7.419451 7.059488 -0.194872 C 10.613728 7.260116 7.886292 0.044551 C 7.771366 6.461134 5.538245 -0.241271 C 12.966887 8.915810 18.358504 0.054286 C 13.708936 7.756593 18.287526 -0.216110 C 14.825020 7.618042 19.087473 0.163654 C 9.581457 8.650253 0.751989 -0.219716 C 8.786868 9.774832 0.803784 0.027712 C 15.709986 6.391627 19.004984 -0.236027 C 10.650114 5.604422 11.836152 0.060369 C 9.745983 5.073306 12.730098 -0.234202 C 9.309595 3.763991 12.584304 0.152585 C 9.787044 3.085087 11.483177 -0.229955 C 10.697222 3.690097 10.623761 0.030710 C 8.363455 3.165909 13.608697 -0.238886 C 7.595273 0.928297 17.286153 0.052252 C 8.223643 1.272368 16.119803 -0.226382 C 7.556929 1.207710 14.899739 0.156272 C 6.313975 0.641957 14.936187 -0.236127 C 5.745298 0.277104 16.160088 0.028859 C 8.232645 1.683405 13.625962 -0.233940 C 5.267695 4.918590 2.083316 0.030511 C 6.347886 5.077925 2.908202 -0.220463 C 6.860503 6.329510 3.132648 0.152044 C 6.291623 7.419451 2.532207 -0.194893 C 5.210878 7.260116 1.705403 0.044518 C 8.053240 6.461134 4.053450 -0.241276 C 8.392941 8.915810 10.416581 0.054240 C 7.650893 7.756593 10.487559 -0.216141 C 19.591810 7.618042 9.687612 0.163556 C 19.300147 8.650253 8.839706 -0.219740 C 20.094735 9.774832 8.787911 0.027640 C 18.706844 6.391627 9.770101 -0.236016 C 10.709717 5.604422 16.938933 0.060348 C 11.613848 5.073306 16.044987 -0.234212 C 12.050238 3.763991 16.190781 0.152578 C 11.572789 3.085087 17.291908 -0.229985 C 10.662611 3.690097 18.151324 0.030692 C 12.996378 3.165909 15.166388 -0.238906 C 13.764562 0.928297 11.488932 0.052257 C 13.136192 1.272368 12.655282 -0.226429 C 13.802905 1.207710 13.875346 0.156196 C 15.045861 0.641957 13.838898 -0.236136 C 15.614538 0.277104 12.614997 0.028780 C 13.127190 1.683405 15.149123 -0.233939 N 13.995679 5.535146 11.072653 -0.242664 N 17.426914 1.647150 19.145023 -0.215066 N 13.973095 6.612386 8.374317 -0.211490 N 18.782155 11.086918 1.858679 -0.223872 N 20.421152 5.535146 17.702432 -0.242673 N 3.932921 1.647150 9.630062 -0.215274 N 14.908512 6.612386 1.217378 -0.211495 N 10.099448 11.086918 7.733016 -0.224046 N 11.125040 6.010840 8.110737 -0.242664 N 7.693805 9.898836 0.038367 -0.215066 N 11.147624 4.933600 10.809073 -0.211490 N 6.338564 0.459068 17.324711 -0.223872 N 4.699567 6.010840 1.480958 -0.242672 N 21.187798 9.898836 9.553328 -0.215274 N 10.212207 4.933600 17.966012 -0.211495 N 15.021271 0.459068 11.450374 -0.224047 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 12.560359 5.772993 9.591695 0.283673 112.414813 0.16756486E+04 0.51833548E+05 20.070835 14.193863 1.003238 2.129800 0.993906 52.043258 139.752822 0.439166 0.450868 -1.110973 0.000000 -0.000000 0.000000 0.000000 -0.043644 -0.021421 0.079815 -0.225643 -0.199058 -0.097540 -0.084005 0.181545 27.073847 36.524951 3.282662 1.476083 14.199040 -9.493985 30.497551 0.028988 2 Cu 3.264247 5.772993 0.000000 0.283688 112.414925 0.16756373E+04 0.51833127E+05 20.070891 14.193839 1.003230 2.129800 0.993905 52.043014 139.752225 0.439165 0.450870 -1.110972 -0.000000 0.000000 -0.000000 0.000000 0.043633 -0.021428 -0.079819 -0.225656 -0.199083 -0.097555 -0.083998 0.181553 27.073960 36.524680 -3.282059 1.476410 14.198892 9.494096 30.498307 0.029088 3 Cu 0.000000 0.000000 0.000000 0.271524 120.989724 0.16732473E+04 0.51746372E+05 21.014617 14.157511 1.000432 2.129202 0.994125 52.104447 139.949659 0.440901 0.449205 -1.111878 0.000000 0.000000 0.000000 0.000000 0.093289 0.083093 0.068795 0.070471 -0.124464 -0.098641 -0.075480 0.174120 29.946102 22.334012 -10.492540 -8.095925 37.962946 -9.678585 29.541347 0.049262 4 Cu 2.767612 0.000000 9.591695 0.272545 120.856450 0.16711400E+04 0.51662984E+05 20.997536 14.146720 1.001787 2.129863 0.994116 52.081129 139.845234 0.441174 0.449086 -1.111994 -0.000000 0.000000 0.000000 0.000000 -0.093818 0.083517 -0.069129 0.070819 -0.124700 -0.099051 -0.075962 0.175013 29.921499 22.316818 10.484736 -8.088986 37.931323 9.669409 29.516356 0.053520 5 H 14.215296 7.474871 11.521544 0.081398 1.419396 0.10758950E+02 0.11306365E+03 2.045417 1.889666 -1.043161 2.366512 0.996780 3.728955 10.591144 0.468297 1.244605 -0.718174 -0.012564 0.042074 -0.005047 0.044198 -0.001909 0.016109 0.005512 -0.026931 -0.040770 -0.027242 0.006087 0.021155 2.101752 1.887612 -0.471708 0.206546 2.565015 -0.326895 1.852627 0.001843 6 H 16.030119 7.209314 12.910421 0.115991 1.231069 0.95181225E+01 0.96961674E+02 1.865836 1.785319 -0.965944 2.418746 0.998461 3.460241 9.661796 0.478790 1.255775 -0.716901 0.013906 0.024388 0.013347 0.031086 -0.002507 0.016664 0.001575 -0.013774 -0.026719 -0.022876 0.010499 0.012377 1.869178 1.735332 0.262787 0.274982 2.091601 0.294025 1.780601 0.001121 7 H 15.935693 3.276751 12.275451 0.116527 0.976556 0.74188093E+01 0.72682673E+02 1.718850 1.666835 -1.297765 2.265773 0.993137 3.830420 11.316710 0.445171 1.404373 -0.681106 0.009661 -0.029007 0.002618 0.030686 0.000183 0.010766 0.004687 -0.010708 -0.009406 -0.014697 0.003895 0.010803 1.722803 1.569658 -0.210010 0.065965 2.139387 -0.071229 1.459366 0.000488 8 H 14.121423 3.544618 10.888492 0.075014 1.259787 0.98658917E+01 0.10305908E+03 1.975109 1.872936 -1.388365 2.195852 0.992594 4.135943 12.327010 0.439760 1.333339 -0.694940 -0.013469 -0.035015 -0.017629 0.041452 -0.003609 0.013922 0.009131 -0.010810 -0.027660 -0.022349 0.008245 0.014104 2.002261 1.894903 0.369632 0.217708 2.369693 0.281524 1.742187 0.002328 9 H 17.958602 5.814559 13.453311 0.105547 1.156956 0.94534980E+01 0.96609497E+02 1.817164 1.792490 -0.892380 2.436287 0.997965 3.658670 10.396398 0.470247 1.274537 -0.710773 0.010618 0.021166 0.000336 0.023683 0.002400 -0.003564 -0.002645 -0.003430 0.001169 -0.004538 -0.001345 0.005884 1.815882 1.897686 0.347199 -0.052695 1.798331 -0.143667 1.751629 0.001175 10 H 17.808532 4.258160 13.426455 0.104301 1.008919 0.79905088E+01 0.78749553E+02 1.686202 1.669208 -0.887833 2.439071 0.997662 3.669930 10.435416 0.475286 1.307608 -0.702181 0.004717 -0.024325 -0.000264 0.024780 -0.002621 0.000106 0.000426 -0.007597 0.003079 -0.005137 0.000990 0.004147 1.680704 1.666608 -0.302130 -0.028933 1.790487 0.146497 1.585016 0.000767 11 H 12.872554 2.526262 1.406142 0.072681 1.394812 0.10955915E+02 0.11666251E+03 2.081142 1.951431 -1.180061 2.298771 0.994997 3.953128 11.626334 0.441300 1.303434 -0.703810 0.030520 -0.002461 0.028636 0.041923 -0.002606 0.016776 0.009537 -0.002174 -0.008766 -0.021445 0.004253 0.017191 2.122466 2.293657 -0.214802 0.565075 1.969829 -0.180054 2.103911 0.001843 12 H 11.661759 4.470606 1.477121 0.114069 1.102848 0.82440287E+01 0.82052988E+02 1.796186 1.705304 -1.197281 2.304165 0.996075 3.695031 10.629621 0.465217 1.322803 -0.698722 0.006702 0.024638 0.015465 0.029852 -0.010488 0.009199 0.007522 -0.002502 -0.019396 -0.018782 0.004970 0.013812 1.825905 1.567552 0.118457 0.204105 2.128336 0.476719 1.781828 0.001984 13 H 14.792282 2.953463 17.878919 0.112552 1.004321 0.71775539E+01 0.69452420E+02 1.730701 1.621955 -1.072321 2.367262 0.996449 3.695029 10.703631 0.460535 1.374461 -0.687620 -0.024241 0.004231 -0.020558 0.032065 -0.004616 0.013348 0.007367 -0.005290 -0.005416 -0.018412 0.006215 0.012197 1.778976 2.113257 -0.113333 0.538162 1.459049 0.021129 1.764622 0.000082 14 H 16.105320 1.080704 17.800268 0.071746 1.425974 0.10987012E+02 0.11653203E+03 2.072022 1.924235 -1.135520 2.314601 0.995740 3.901388 11.278442 0.456954 1.263770 -0.712583 -0.011369 -0.030402 -0.026578 0.041951 -0.005355 0.017719 0.014276 -0.004859 -0.017804 -0.027187 0.008653 0.018534 2.119697 1.779628 0.077457 0.183268 2.417331 0.519816 2.162131 0.002855 15 H 14.195982 5.052523 18.753682 0.113155 0.959571 0.73858654E+01 0.71619550E+02 1.654317 1.623664 -0.891381 2.447313 0.997388 3.618485 10.321815 0.471904 1.338512 -0.695685 -0.016402 0.001154 -0.020494 0.026275 -0.000606 0.003683 -0.000137 0.000858 0.000500 -0.003464 -0.000538 0.004002 1.661480 1.862286 -0.020973 0.354984 1.512310 0.077633 1.609844 -0.000232 16 H 9.059267 5.239568 1.078107 0.116231 0.968296 0.74085188E+01 0.71718742E+02 1.651636 1.615800 -0.836351 2.473922 0.997960 3.551966 10.043071 0.478773 1.321524 -0.699618 -0.004461 0.006769 0.024787 0.026079 0.002400 -0.001123 0.000815 -0.001663 0.024060 -0.006680 -0.001470 0.008151 1.665346 1.544967 -0.118247 -0.366261 1.413554 0.154383 2.037516 0.001735 17 H 14.193071 5.061760 7.222546 0.075415 1.376732 0.10759215E+02 0.11306410E+03 2.005515 1.891854 -0.986115 2.389029 0.997833 3.718798 10.561262 0.467236 1.247458 -0.717782 -0.009741 -0.039092 -0.007564 0.040992 0.002701 -0.010494 0.008998 -0.018278 -0.005912 -0.018119 0.002846 0.015272 2.024696 1.827070 0.328841 -0.012905 2.572102 -0.003505 1.674916 0.000895 18 H 15.692568 5.953110 5.749262 0.116177 1.188180 0.91521410E+01 0.92652986E+02 1.836582 1.760222 -1.039559 2.380784 0.997916 3.539311 9.966922 0.476569 1.269531 -0.712412 0.013044 -0.016474 -0.024773 0.032484 0.009501 -0.014694 0.005196 -0.015132 -0.003675 -0.022735 0.009390 0.013345 1.842660 1.647527 -0.121663 -0.270885 1.732938 0.289098 2.147517 0.002653 19 H 15.620774 9.331466 7.867108 0.115420 1.260985 0.98119763E+01 0.10109793E+03 1.917079 1.826927 -1.081967 2.360665 0.997429 3.593986 10.217371 0.466018 1.275608 -0.711414 0.010337 0.028606 0.006537 0.031111 0.006844 -0.012755 0.008540 -0.009971 0.001117 -0.020078 0.007784 0.012293 1.935516 1.804404 0.340532 -0.064952 2.330136 0.050807 1.672006 0.000660 20 H 14.117133 8.336202 9.294352 0.073093 1.334272 0.10181060E+02 0.10554614E+03 1.957349 1.833222 -1.004511 2.374503 0.997617 3.732756 10.537293 0.477297 1.237851 -0.719002 -0.012920 0.024416 0.032757 0.042849 0.007698 -0.014311 0.010956 -0.025971 0.001124 -0.026225 0.007030 0.019195 1.996409 1.786548 -0.177572 -0.337655 1.810711 0.267618 2.391967 0.003329 21 H 16.468497 8.091427 4.696094 0.119527 0.956071 0.73807169E+01 0.71722112E+02 1.665344 1.634963 -0.966081 2.417261 0.996596 3.638863 10.469447 0.464091 1.358152 -0.691562 -0.012251 -0.002704 -0.025173 0.028126 0.000973 0.006386 0.001527 -0.011604 0.008421 -0.010317 0.003207 0.007110 1.679539 1.493459 0.110973 0.138994 1.446378 0.064430 2.098781 0.001309 22 H 17.639252 8.003677 5.726242 0.113035 0.976530 0.74438240E+01 0.71988473E+02 1.644670 1.606018 -0.793945 2.486529 0.998403 3.553794 9.971666 0.487420 1.299380 -0.704119 0.023346 -0.004811 0.006337 0.024664 -0.001889 0.004826 -0.002442 -0.001424 -0.028440 -0.011215 0.003078 0.008137 1.666182 2.111314 -0.249197 0.099239 1.440927 -0.093794 1.446305 0.002582 23 H 17.060907 10.520702 1.097290 0.070857 1.390694 0.10938921E+02 0.11632163E+03 2.065195 1.940964 -1.158096 2.303998 0.995470 3.963750 11.612122 0.445993 1.291493 -0.706127 -0.023092 -0.005979 -0.032787 0.040546 0.010807 0.006489 0.001181 0.024225 0.017823 -0.019265 0.002207 0.017058 2.097926 1.927108 0.075309 0.397606 1.788887 -0.100854 2.577782 0.001732 24 H 16.010392 9.991896 3.040567 0.110305 1.140653 0.85426416E+01 0.86085384E+02 1.860252 1.752802 -1.254909 2.275706 0.994748 3.822355 11.191393 0.450676 1.348667 -0.692920 -0.027844 -0.009905 0.002846 0.029690 0.008655 -0.002000 -0.006200 0.022867 0.039425 -0.021710 0.005946 0.015764 1.905856 2.533299 0.375431 -0.040362 1.579008 -0.057968 1.605260 0.002515 25 H 19.275044 11.047199 5.037558 0.114800 1.158421 0.84711551E+01 0.84601085E+02 1.843080 1.719036 -1.043484 2.380207 0.997645 3.590292 10.231967 0.468829 1.308153 -0.703050 0.014607 0.004233 0.026159 0.030259 0.012538 0.000301 -0.000778 0.020419 0.029424 -0.021095 0.009828 0.011267 1.895458 1.868472 0.133442 0.454927 1.500116 0.074059 2.317785 0.000686 26 H 13.689457 0.115460 3.029057 0.067370 1.462530 0.11256719E+02 0.12024651E+03 2.119602 1.956898 -1.166685 2.304046 0.996196 3.932843 11.449664 0.449459 1.275721 -0.710153 0.037071 0.016832 0.000548 0.040717 0.016093 0.003860 -0.002589 0.030059 0.037026 -0.028566 0.011335 0.017231 2.179423 2.736377 0.463214 -0.022871 1.965957 -0.082533 1.835935 0.003693 27 H 16.007267 10.262072 5.622652 0.109644 1.237342 0.98315891E+01 0.10114808E+03 1.885702 1.816218 -0.864643 2.450867 0.998348 3.599645 10.159192 0.473183 1.258182 -0.715294 -0.023260 0.003122 -0.004331 0.023865 -0.001522 0.004329 -0.000482 0.000412 -0.014613 -0.006851 0.001443 0.005408 1.915905 2.420713 -0.286162 -0.165869 1.691405 -0.051927 1.635598 0.003139 28 H 17.405877 10.148922 6.324764 0.105064 1.148491 0.88577524E+01 0.88881062E+02 1.801176 1.729012 -0.693976 2.534513 0.999164 3.525249 9.861039 0.482299 1.265621 -0.713457 0.018896 0.000458 0.018412 0.026387 0.004602 0.006312 -0.000870 0.000400 0.002354 -0.008219 0.000701 0.007518 1.830025 1.817097 0.169415 0.350481 1.558516 0.096973 2.114461 0.000029 29 H 20.201534 7.474871 17.253541 0.081412 1.419177 0.10756719E+02 0.11303131E+03 2.044966 1.889285 -1.043137 2.366519 0.996780 3.728527 10.588586 0.468426 1.244361 -0.718229 0.012563 0.042076 0.005047 0.044201 0.001903 0.016110 -0.005513 -0.026953 -0.040792 -0.027249 0.006079 0.021170 2.101273 1.887208 0.471541 0.206465 2.564374 0.326771 1.852235 0.001927 30 H 18.386710 7.209314 15.864664 0.115999 1.230923 0.95165616E+01 0.96940384E+02 1.865565 1.785074 -0.965897 2.418765 0.998462 3.460004 9.660406 0.478870 1.255635 -0.716932 -0.013908 0.024391 -0.013346 0.031088 0.002500 0.016666 -0.001568 -0.013791 -0.026755 -0.022885 0.010503 0.012382 1.868904 1.735087 -0.262724 0.274914 2.091276 -0.293955 1.780349 0.001162 31 H 18.481140 3.276751 16.499634 0.116520 0.976578 0.74190194E+01 0.72685124E+02 1.718865 1.666851 -1.297715 2.265789 0.993137 3.830429 11.316705 0.445173 1.404359 -0.681109 -0.009661 -0.029007 -0.002622 0.030685 -0.000177 0.010770 -0.004685 -0.010704 -0.009408 -0.014701 0.003902 0.010799 1.722817 1.569671 0.210009 0.065968 2.139396 0.071228 1.459384 0.000494 32 H 7.238410 3.544618 17.886593 0.075006 1.259874 0.98667824E+01 0.10307115E+03 1.975230 1.873043 -1.388441 2.195809 0.992594 4.136172 12.328030 0.439738 1.333371 -0.694933 0.013472 -0.035011 0.017626 0.041448 0.003608 0.013921 -0.009122 -0.010807 -0.027675 -0.022346 0.008249 0.014097 2.002384 1.895014 -0.369661 0.217731 2.369846 -0.281552 1.742293 0.002360 33 H 16.458229 5.814559 15.321774 0.105541 1.156938 0.94532567E+01 0.96606066E+02 1.817121 1.792448 -0.892335 2.436308 0.997965 3.658591 10.395999 0.470262 1.274510 -0.710780 -0.010619 0.021169 -0.000335 0.023686 -0.002403 -0.003566 0.002648 -0.003433 0.001154 -0.004541 -0.001348 0.005889 1.815839 1.897644 -0.347189 -0.052692 1.798285 0.143656 1.751588 0.001193 34 H 16.608300 4.258160 15.348630 0.104302 1.008879 0.79900596E+01 0.78743697E+02 1.686132 1.669141 -0.887745 2.439112 0.997663 3.669787 10.434775 0.475306 1.307577 -0.702188 -0.004719 -0.024329 0.000264 0.024783 0.002621 0.000105 -0.000430 -0.007602 0.003062 -0.005136 0.000983 0.004153 1.680633 1.666542 0.302107 -0.028930 1.790406 -0.146486 1.584952 0.000776 35 H 16.009055 2.526262 8.185553 0.072670 1.394909 0.10956899E+02 0.11667559E+03 2.081224 1.951506 -1.180088 2.298736 0.994997 3.953370 11.627175 0.441296 1.303417 -0.703812 -0.030528 -0.002463 -0.028630 0.041925 0.002618 0.016782 -0.009543 -0.002167 -0.008845 -0.021464 0.004274 0.017190 2.122552 2.293747 0.214819 0.565093 1.969925 0.180069 2.103986 0.001813 36 H 17.219849 4.470606 8.114574 0.114054 1.103066 0.82462118E+01 0.82081363E+02 1.796518 1.705602 -1.197545 2.304027 0.996070 3.695652 10.632351 0.465140 1.322915 -0.698697 -0.006703 0.024645 -0.015455 0.029852 0.010485 0.009208 -0.007528 -0.002499 -0.019435 -0.018794 0.004978 0.013816 1.826251 1.567829 -0.118488 0.204162 2.128775 -0.476848 1.782150 0.001964 37 H 6.567551 2.953463 10.896166 0.112537 1.004411 0.71784519E+01 0.69464202E+02 1.730890 1.622123 -1.072477 2.367176 0.996446 3.695446 10.705540 0.460477 1.374574 -0.687597 0.024242 0.004237 0.020555 0.032065 0.004623 0.013354 -0.007376 -0.005281 -0.005409 -0.018422 0.006217 0.012205 1.779178 2.113520 0.113357 0.538245 1.459204 -0.021134 1.764808 0.000048 38 H 5.254515 1.080704 10.974817 0.071716 1.426301 0.10990415E+02 0.11658016E+03 2.072548 1.924695 -1.135674 2.314504 0.995737 3.902173 11.282246 0.456830 1.263983 -0.712535 0.011358 -0.030401 0.026584 0.041952 0.005379 0.017735 -0.014282 -0.004896 -0.017812 -0.027217 0.008681 0.018536 2.120247 1.780068 -0.077464 0.183331 2.417993 -0.519993 2.162680 0.002833 39 H 7.163849 5.052523 10.021403 0.113147 0.959585 0.73859814E+01 0.71620841E+02 1.654321 1.623667 -0.891328 2.447332 0.997388 3.618510 10.321844 0.471908 1.338496 -0.695689 0.016399 0.001153 0.020493 0.026272 0.000605 0.003681 0.000135 0.000852 0.000493 -0.003465 -0.000534 0.003998 1.661485 1.862293 0.020976 0.354987 1.512320 -0.077632 1.609842 -0.000270 40 H 6.765340 5.239568 8.513588 0.116217 0.968319 0.74087578E+01 0.71721711E+02 1.651669 1.615831 -0.836332 2.473924 0.997960 3.552044 10.043372 0.478766 1.321533 -0.699616 0.004463 0.006775 -0.024784 0.026078 -0.002393 -0.001124 -0.000820 -0.001668 0.024041 -0.006673 -0.001473 0.008145 1.665381 1.544999 0.118254 -0.366278 1.413583 -0.154392 2.037561 0.001715 41 H 14.688536 5.061760 2.369149 0.075416 1.376730 0.10759201E+02 0.11306364E+03 2.005488 1.891834 -0.986124 2.389017 0.997833 3.718799 10.561168 0.467246 1.247433 -0.717788 0.009742 -0.039090 0.007564 0.040990 -0.002699 -0.010495 -0.008998 -0.018279 -0.005901 -0.018119 0.002847 0.015273 2.024665 1.827044 -0.328829 -0.012906 2.572049 0.003509 1.674903 0.000948 42 H 13.189039 5.953110 3.842433 0.116169 1.188141 0.91517171E+01 0.92646941E+02 1.836483 1.760136 -1.039598 2.380762 0.997916 3.539216 9.966321 0.476603 1.269466 -0.712427 -0.013043 -0.016474 0.024774 0.032485 -0.009498 -0.014695 -0.005197 -0.015135 -0.003686 -0.022735 0.009391 0.013344 1.842558 1.647447 0.121650 -0.270863 1.732838 -0.289064 2.147389 0.002655 43 H 13.260830 9.331466 1.724587 0.115440 1.260109 0.98026421E+01 0.10096917E+03 1.915497 1.825512 -1.081777 2.360750 0.997432 3.592245 10.207949 0.466448 1.274845 -0.711581 -0.010339 0.028623 -0.006548 0.031130 -0.006849 -0.012750 -0.008582 -0.010039 0.001108 -0.020107 0.007776 0.012331 1.933889 1.802950 -0.340061 -0.064854 2.327977 -0.050747 1.670739 0.000739 44 H 14.764472 8.336202 0.297343 0.073097 1.334146 0.10179597E+02 0.10552470E+03 1.957036 1.832939 -1.004526 2.374491 0.997617 3.732374 10.535089 0.477404 1.237646 -0.719049 0.012916 0.024421 -0.032760 0.042853 -0.007712 -0.014305 -0.010970 -0.026001 0.001112 -0.026240 0.007022 0.019218 1.996086 1.786265 0.177542 -0.337565 1.810440 -0.267582 2.391552 0.003407 45 H 12.413108 8.091427 4.895601 0.119530 0.956070 0.73807292E+01 0.71722420E+02 1.665357 1.634975 -0.966105 2.417253 0.996595 3.638896 10.469631 0.464083 1.358171 -0.691558 0.012251 -0.002701 0.025175 0.028128 -0.000973 0.006385 -0.001526 -0.011606 0.008423 -0.010317 0.003208 0.007109 1.679554 1.493475 -0.110973 0.138994 1.446391 -0.064418 2.098795 0.001299 46 H 11.242353 8.003677 3.865453 0.113029 0.976572 0.74442481E+01 0.71993676E+02 1.644723 1.606067 -0.794020 2.486482 0.998403 3.553904 9.972085 0.487410 1.299385 -0.704118 -0.023341 -0.004813 -0.006334 0.024659 0.001884 0.004830 0.002439 -0.001423 -0.028451 -0.011220 0.003085 0.008135 1.666237 2.111390 0.249201 0.099242 1.440970 0.093800 1.446350 0.002598 47 H 11.820696 10.520702 8.494405 0.070865 1.390503 0.10937183E+02 0.11629966E+03 2.065099 1.940885 -1.157866 2.304121 0.995472 3.963592 11.611852 0.445972 1.291592 -0.706107 0.023088 -0.005987 0.032801 0.040556 -0.010823 0.006479 -0.001191 0.024205 0.017913 -0.019281 0.002231 0.017050 2.097824 1.927024 -0.075302 0.397568 1.788820 0.100853 2.577627 0.001681 48 H 12.871212 9.991896 6.551128 0.110292 1.140786 0.85440561E+01 0.86104959E+02 1.860548 1.753063 -1.255017 2.275644 0.994746 3.822884 11.194034 0.450588 1.348846 -0.692883 0.027844 -0.009910 -0.002853 0.029692 -0.008666 -0.002006 0.006191 0.022892 0.039450 -0.021727 0.005955 0.015772 1.906171 2.533770 -0.375528 -0.040367 1.579241 0.057981 1.605501 0.002505 49 H 9.606558 11.047199 4.554137 0.114798 1.158519 0.84721044E+01 0.84613502E+02 1.843230 1.719168 -1.043501 2.380193 0.997645 3.590527 10.233038 0.468793 1.308207 -0.703038 -0.014607 0.004225 -0.026163 0.030261 -0.012531 0.000303 0.000781 0.020431 0.029435 -0.021096 0.009832 0.011264 1.895616 1.868629 -0.133460 0.454980 1.500229 -0.074070 2.317991 0.000705 50 H 2.135155 0.115460 6.562638 0.067356 1.462559 0.11257082E+02 0.12025130E+03 2.119614 1.956918 -1.166753 2.304000 0.996195 3.932989 11.450115 0.449460 1.275706 -0.710155 -0.037074 0.016838 -0.000541 0.040723 -0.016119 0.003856 0.002604 0.030083 0.037067 -0.028602 0.011360 0.017242 2.179436 2.736366 -0.463190 -0.022883 1.965978 0.082535 1.835963 0.003695 51 H 12.874337 10.262072 3.969043 0.109634 1.237315 0.98311511E+01 0.10114073E+03 1.885534 1.816066 -0.864642 2.450854 0.998348 3.599490 10.158047 0.473254 1.258027 -0.715328 0.023255 0.003125 0.004336 0.023862 0.001524 0.004332 0.000471 0.000387 -0.014600 -0.006852 0.001452 0.005401 1.915728 2.420464 0.286129 -0.165845 1.691267 0.051907 1.635454 0.003180 52 H 11.475726 10.148922 3.266931 0.105062 1.148410 0.88567578E+01 0.88866528E+02 1.800915 1.728776 -0.693863 2.534554 0.999165 3.524919 9.859117 0.482402 1.265417 -0.713502 -0.018896 0.000464 -0.018411 0.026386 -0.004597 0.006307 0.000854 0.000385 0.002358 -0.008205 0.000691 0.007514 1.829752 1.816819 -0.169375 0.350410 1.558312 -0.096966 2.114124 0.000072 53 H 10.905423 4.071115 7.661846 0.081399 1.419398 0.10758968E+02 0.11306390E+03 2.045419 1.889668 -1.043162 2.366511 0.996780 3.728959 10.591162 0.468297 1.244606 -0.718174 0.012564 -0.042074 0.005048 0.044199 -0.001909 0.016109 0.005512 -0.026931 -0.040770 -0.027242 0.006087 0.021155 2.101754 1.887614 -0.471709 0.206547 2.565018 -0.326896 1.852629 0.001843 54 H 9.090600 4.336672 6.272969 0.115991 1.231071 0.95181440E+01 0.96961966E+02 1.865839 1.785323 -0.965946 2.418746 0.998461 3.460245 9.661817 0.478789 1.255777 -0.716901 -0.013906 -0.024388 -0.013347 0.031086 -0.002507 0.016664 0.001575 -0.013774 -0.026719 -0.022876 0.010499 0.012377 1.869181 1.735335 0.262787 0.274982 2.091605 0.294025 1.780604 0.001121 55 H 9.185026 8.269235 6.907939 0.116527 0.976556 0.74188073E+01 0.72682650E+02 1.718850 1.666835 -1.297766 2.265772 0.993137 3.830420 11.316711 0.445171 1.404373 -0.681106 -0.009661 0.029007 -0.002618 0.030686 0.000183 0.010766 0.004687 -0.010708 -0.009406 -0.014697 0.003895 0.010803 1.722803 1.569658 -0.210010 0.065965 2.139387 -0.071229 1.459366 0.000487 56 H 10.999296 8.001368 8.294898 0.075014 1.259789 0.98659111E+01 0.10305934E+03 1.975111 1.872938 -1.388368 2.195851 0.992594 4.135947 12.327026 0.439760 1.333339 -0.694940 0.013469 0.035015 0.017629 0.041452 -0.003609 0.013922 0.009131 -0.010810 -0.027660 -0.022350 0.008246 0.014104 2.002263 1.894905 0.369633 0.217708 2.369696 0.281524 1.742189 0.002327 57 H 7.162117 5.731427 5.730079 0.105547 1.156956 0.94534945E+01 0.96609458E+02 1.817164 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13.458960 7.075380 17.706269 0.114070 1.102846 0.82440155E+01 0.82052819E+02 1.796184 1.705302 -1.197279 2.304166 0.996075 3.695027 10.629605 0.465218 1.322803 -0.698722 -0.006702 -0.024638 -0.015465 0.029852 -0.010488 0.009199 0.007522 -0.002502 -0.019395 -0.018782 0.004970 0.013812 1.825903 1.567550 0.118457 0.204104 2.128333 0.476718 1.781826 0.001984 61 H 10.328437 8.592523 1.304471 0.112552 1.004322 0.71775562E+01 0.69452450E+02 1.730702 1.621955 -1.072321 2.367262 0.996449 3.695030 10.703635 0.460535 1.374461 -0.687620 0.024241 -0.004231 0.020558 0.032065 -0.004616 0.013348 0.007367 -0.005290 -0.005416 -0.018412 0.006215 0.012197 1.778977 2.113258 -0.113333 0.538162 1.459050 0.021129 1.764622 0.000082 62 H 9.015399 10.465282 1.383122 0.071747 1.425975 0.10987017E+02 0.11653209E+03 2.072022 1.924235 -1.135520 2.314601 0.995740 3.901389 11.278442 0.456954 1.263769 -0.712583 0.011369 0.030402 0.026578 0.041951 -0.005355 0.017719 0.014276 -0.004859 -0.017804 -0.027187 0.008653 0.018534 2.119696 1.779628 0.077457 0.183268 2.417331 0.519816 2.162130 0.002855 63 H 10.924737 6.493463 0.429708 0.113155 0.959571 0.73858654E+01 0.71619550E+02 1.654317 1.623664 -0.891381 2.447313 0.997388 3.618485 10.321815 0.471904 1.338512 -0.695685 0.016402 -0.001154 0.020494 0.026275 -0.000606 0.003683 -0.000137 0.000858 0.000500 -0.003464 -0.000538 0.004002 1.661480 1.862286 -0.020973 0.354984 1.512310 0.077633 1.609844 -0.000233 64 H 16.061452 6.306418 18.105283 0.116231 0.968295 0.74085125E+01 0.71718667E+02 1.651635 1.615799 -0.836351 2.473922 0.997960 3.551964 10.043065 0.478773 1.321524 -0.699618 0.004461 -0.006769 -0.024787 0.026079 0.002400 -0.001123 0.000815 -0.001663 0.024060 -0.006680 -0.001470 0.008151 1.665346 1.544967 -0.118247 -0.366261 1.413554 0.154383 2.037516 0.001735 65 H 10.927648 6.484226 11.960844 0.075416 1.376731 0.10759200E+02 0.11306389E+03 2.005512 1.891852 -0.986113 2.389029 0.997833 3.718795 10.561249 0.467236 1.247458 -0.717783 0.009741 0.039092 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0.133441 0.454926 1.500113 0.074059 2.317780 0.000686 74 H 11.431262 11.430526 16.154333 0.067369 1.462523 0.11256650E+02 0.12024557E+03 2.119594 1.956891 -1.166677 2.304050 0.996196 3.932830 11.449610 0.449460 1.275721 -0.710153 -0.037071 -0.016832 -0.000548 0.040717 0.016093 0.003860 -0.002589 0.030058 0.037025 -0.028566 0.011334 0.017231 2.179415 2.736366 0.463211 -0.022871 1.965951 -0.082533 1.835929 0.003693 75 H 9.113452 1.283914 13.560738 0.109644 1.237341 0.98315743E+01 0.10114789E+03 1.885700 1.816216 -0.864641 2.450868 0.998348 3.599642 10.159180 0.473183 1.258181 -0.715294 0.023260 -0.003122 0.004331 0.023865 -0.001522 0.004329 -0.000482 0.000412 -0.014613 -0.006851 0.001443 0.005408 1.915903 2.420710 -0.286162 -0.165869 1.691403 -0.051927 1.635596 0.003139 76 H 7.714842 1.397064 12.858626 0.105064 1.148492 0.88577543E+01 0.88881078E+02 1.801175 1.729012 -0.693975 2.534513 0.999164 3.525249 9.861036 0.482300 1.265620 -0.713457 -0.018896 -0.000458 -0.018412 0.026387 0.004602 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0.78743734E+02 1.686133 1.669142 -0.887747 2.439111 0.997663 3.669789 10.434788 0.475305 1.307579 -0.702187 0.004719 0.024329 -0.000264 0.024783 0.002621 0.000105 -0.000430 -0.007602 0.003062 -0.005136 0.000983 0.004153 1.680635 1.666543 0.302107 -0.028930 1.790407 -0.146487 1.584954 0.000776 83 H 9.111664 9.019724 10.997837 0.072670 1.394910 0.10956904E+02 0.11667567E+03 2.081225 1.951507 -1.180089 2.298735 0.994997 3.953371 11.627180 0.441296 1.303418 -0.703812 0.030528 0.002463 0.028630 0.041925 0.002618 0.016782 -0.009543 -0.002167 -0.008845 -0.021464 0.004274 0.017190 2.122553 2.293747 0.214819 0.565094 1.969926 0.180069 2.103986 0.001813 84 H 7.900870 7.075380 11.068816 0.114054 1.103066 0.82462077E+01 0.82081317E+02 1.796518 1.705602 -1.197545 2.304027 0.996070 3.695651 10.632350 0.465140 1.322916 -0.698697 0.006703 -0.024645 0.015455 0.029852 0.010485 0.009208 -0.007528 -0.002499 -0.019435 -0.018794 0.004978 0.013816 1.826251 1.567829 -0.118488 0.204162 2.128775 -0.476848 1.782150 0.001964 85 H 18.553168 8.592523 8.287224 0.112537 1.004412 0.71784594E+01 0.69464290E+02 1.730891 1.622123 -1.072478 2.367175 0.996446 3.695448 10.705546 0.460477 1.374573 -0.687597 -0.024242 -0.004237 -0.020555 0.032065 0.004623 0.013354 -0.007376 -0.005281 -0.005409 -0.018422 0.006217 0.012205 1.779178 2.113521 0.113357 0.538245 1.459205 -0.021134 1.764809 0.000048 86 H 19.866204 10.465282 8.208573 0.071716 1.426300 0.10990406E+02 0.11658004E+03 2.072547 1.924695 -1.135673 2.314504 0.995737 3.902172 11.282242 0.456830 1.263983 -0.712535 -0.011358 0.030401 -0.026584 0.041952 0.005379 0.017735 -0.014282 -0.004896 -0.017812 -0.027217 0.008681 0.018536 2.120246 1.780068 -0.077464 0.183331 2.417992 -0.519993 2.162679 0.002833 87 H 17.956870 6.493463 9.161987 0.113147 0.959585 0.73859820E+01 0.71620850E+02 1.654321 1.623668 -0.891328 2.447332 0.997388 3.618510 10.321845 0.471908 1.338497 -0.695688 -0.016399 -0.001153 -0.020493 0.026272 0.000605 0.003681 0.000135 0.000852 0.000493 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0.620669 0.403501 -1.086454 0.079751 0.055597 -0.077149 0.124109 -0.012234 0.016207 0.029425 -0.027034 -0.002131 -0.039428 0.002529 0.036899 10.307744 10.452680 2.433473 -4.008011 9.611453 -0.688548 10.859099 0.044728 200 N 18.782155 11.086918 1.858679 -0.223872 37.360830 0.54733615E+03 0.13492787E+05 9.599602 7.737914 -0.185750 1.958397 0.998684 28.789370 81.987163 0.605667 0.410228 -1.079091 -0.060875 -0.031162 0.110668 0.130094 0.006493 0.031356 0.009112 0.012927 -0.083788 -0.043908 0.004947 0.038961 11.013025 10.636963 2.196385 -1.549380 8.015946 -2.814286 14.386167 0.050339 201 N 20.421152 5.535146 17.702432 -0.242673 38.044895 0.58671895E+03 0.14641008E+05 9.560088 7.902847 -0.098307 1.974733 0.999330 29.088782 81.947220 0.614889 0.399180 -1.092126 -0.123976 -0.015026 -0.070449 0.143383 -0.011592 -0.006391 -0.003254 -0.092426 -0.023219 -0.044997 -0.006619 0.051616 10.718833 11.492721 0.880855 4.613143 11.013220 1.134580 9.650557 0.046643 202 N 3.932921 1.647150 9.630062 -0.215274 37.892737 0.54821500E+03 0.13512274E+05 9.667792 7.718425 -0.220212 1.945360 0.999034 28.765400 81.761995 0.609805 0.407510 -1.081494 0.075188 0.099103 -0.006935 0.124591 -0.020981 0.020449 -0.007122 0.006472 0.077076 -0.035285 -0.004286 0.039571 11.346221 10.250819 4.244393 2.083793 14.882999 -0.471647 8.904843 0.042567 203 N 14.908512 6.612386 1.217378 -0.211495 35.516565 0.53593023E+03 0.13107243E+05 9.178247 7.593832 -0.195573 1.954319 0.999173 28.431453 79.948094 0.620666 0.403501 -1.086453 -0.079754 0.055596 0.077154 0.124115 0.012233 0.016208 -0.029421 -0.027047 -0.002135 -0.039427 0.002528 0.036899 10.307736 10.452687 -2.433324 -4.008140 9.611126 0.688595 10.859395 0.044806 204 N 10.099448 11.086918 7.733016 -0.224046 37.366056 0.54743399E+03 0.13495761E+05 9.600301 7.738465 -0.185647 1.958404 0.998684 28.792230 81.996207 0.605663 0.410213 -1.079104 0.060943 -0.031143 -0.110795 0.130229 -0.006545 0.031388 -0.009080 0.013002 -0.083772 -0.043912 0.004886 0.039026 11.013904 10.637824 -2.196510 -1.549700 8.016622 2.814635 14.387266 0.050973 205 N 11.125040 6.010840 8.110737 -0.242664 38.044568 0.58671466E+03 0.14640852E+05 9.559981 7.902781 -0.098244 1.974753 0.999330 29.088602 81.946162 0.614897 0.399176 -1.092131 -0.123973 0.015020 -0.070445 0.143378 0.011593 -0.006398 0.003248 -0.092423 -0.023221 -0.044997 -0.006617 0.051615 10.718670 11.492493 -0.880741 4.612951 11.013271 -1.134499 9.650247 0.046550 206 N 7.693805 9.898836 0.038367 -0.215066 37.885870 0.54809655E+03 0.13508629E+05 9.666704 7.717669 -0.220344 1.945351 0.999034 28.761831 81.749739 0.609825 0.407518 -1.081488 0.075148 -0.098977 -0.006969 0.124467 0.020999 0.020408 0.007064 0.006442 0.077149 -0.035317 -0.004210 0.039527 11.344699 10.249411 -4.243519 2.083529 14.880841 0.471654 8.903844 0.041993 207 N 11.147624 4.933600 10.809073 -0.211490 35.516379 0.53592454E+03 0.13107068E+05 9.178241 7.593787 -0.195611 1.954310 0.999173 28.431270 79.947458 0.620669 0.403501 -1.086454 -0.079750 -0.055597 0.077149 0.124109 -0.012234 0.016207 0.029425 -0.027033 -0.002131 -0.039428 0.002529 0.036899 10.307744 10.452678 2.433473 -4.008012 9.611452 -0.688550 10.859101 0.044727 208 N 6.338564 0.459068 17.324711 -0.223872 37.360788 0.54733550E+03 0.13492766E+05 9.599594 7.737909 -0.185748 1.958398 0.998684 28.789343 81.987052 0.605667 0.410228 -1.079091 0.060875 0.031163 -0.110667 0.130093 0.006492 0.031356 0.009112 0.012925 -0.083790 -0.043909 0.004949 0.038960 11.013016 10.636952 2.196381 -1.549380 8.015940 -2.814283 14.386156 0.050337 209 N 4.699567 6.010840 1.480958 -0.242672 38.044926 0.58671950E+03 0.14641025E+05 9.560090 7.902848 -0.098308 1.974733 0.999330 29.088799 81.947270 0.614890 0.399179 -1.092126 0.123976 0.015026 0.070449 0.143384 -0.011592 -0.006390 -0.003254 -0.092427 -0.023221 -0.044996 -0.006620 0.051617 10.718836 11.492726 0.880854 4.613144 11.013225 1.134579 9.650556 0.046645 210 N 21.187798 9.898836 9.553328 -0.215274 37.892753 0.54821529E+03 0.13512283E+05 9.667795 7.718428 -0.220212 1.945360 0.999034 28.765410 81.762036 0.609805 0.407510 -1.081494 -0.075188 -0.099103 0.006935 0.124591 -0.020981 0.020449 -0.007122 0.006472 0.077076 -0.035285 -0.004286 0.039571 11.346225 10.250823 4.244395 2.083794 14.883005 -0.471646 8.904846 0.042567 211 N 10.212207 4.933600 17.966012 -0.211495 35.516543 0.53592990E+03 0.13107233E+05 9.178244 7.593831 -0.195570 1.954320 0.999173 28.431439 79.948047 0.620666 0.403501 -1.086453 0.079754 -0.055596 -0.077154 0.124114 0.012234 0.016208 -0.029421 -0.027046 -0.002135 -0.039428 0.002530 0.036898 10.307732 10.452683 -2.433323 -4.008137 9.611122 0.688594 10.859391 0.044804 212 N 15.021271 0.459068 11.450374 -0.224047 37.366066 0.54743417E+03 0.13495766E+05 9.600303 7.738467 -0.185648 1.958403 0.998684 28.792236 81.996230 0.605663 0.410213 -1.079104 -0.060943 0.031143 0.110796 0.130229 -0.006546 0.031388 -0.009080 0.013003 -0.083771 -0.043912 0.004886 0.039026 11.013906 10.637825 -2.196510 -1.549700 8.016623 2.814636 14.387270 0.050972 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.194556 The total net atomic charge of the unit cell is 0.000001 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= 67202 The rms potential error without charges in kcal/mol is= 4.37283 The rms potential error with partial charges in kcal/mol is= 0.74610 The RRMSE value at monopole order= 0.17062 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75849 The RRMSE value at monopole order with cloud penetration is= 0.17346 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64761 The RRMSE value at dipole order= 0.14810 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65485 The RRMSE value at dipole order with cloud penetration= 0.14976 ****************************************************** 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.