104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.450700 0.000000 0.000000 }, { 3.689048 11.000512 0.000000 }, { 4.218048 4.391061 11.714634 }] Cu 11.006927 12.317390 10.674609 0.270245 Cu 11.411100 11.671643 5.791129 0.240197 Cu 7.891784 11.336531 2.314812 0.296712 Cu 8.350869 3.074183 1.040025 0.270244 Cu 7.946696 3.719930 5.923505 0.240184 Cu 11.466012 4.055042 9.399822 0.296716 H 13.478642 10.725417 0.668906 0.176242 H 14.810824 9.976669 1.019173 0.174730 H 13.429612 9.296609 1.312039 0.169042 H 12.010651 10.593053 3.100864 0.293644 H 10.182602 9.759614 9.352964 0.296757 H 14.676652 11.866179 6.576596 0.174937 H 15.858668 12.366085 5.676912 0.166082 H 10.883285 2.245925 5.842088 0.179857 H 5.125919 10.720764 2.402671 0.139641 H 5.445230 11.340761 3.801399 0.136905 H 11.180149 2.597675 2.237495 0.122189 H 11.894667 4.529721 1.217150 0.099403 H 2.683963 4.807091 0.733336 0.120957 H 5.182718 3.302455 2.125035 0.150988 H 5.086055 2.273282 0.952400 0.132666 H 9.997513 7.178203 9.110471 0.181221 H 9.229771 6.461821 10.274905 0.182258 H 8.456334 7.404894 9.289705 0.170176 H 4.776393 6.335676 2.202351 0.171770 H 6.149265 5.647458 2.517475 0.174007 H 6.117302 7.036289 1.791168 0.170390 H 5.879154 4.666156 11.045728 0.176242 H 4.546972 5.414904 10.695461 0.174730 H 5.928184 6.094964 10.402595 0.169041 H 7.347145 4.798520 8.613770 0.293645 H 9.175194 5.631959 2.361670 0.296758 H 4.681144 3.525394 5.138038 0.174937 H 3.499128 3.025488 6.037722 0.166081 H 8.474511 13.145648 5.872546 0.179857 H 14.231877 4.670809 9.311963 0.139641 H 13.912566 4.050812 7.913235 0.136906 H 8.177647 12.793898 9.477139 0.122188 H 7.463129 10.861852 10.497484 0.099402 H 16.673833 10.584482 10.981298 0.120956 H 14.175078 12.089118 9.589599 0.150988 H 14.271741 13.118291 10.762234 0.132666 H 9.360283 8.213370 2.604163 0.181221 H 10.128025 8.929752 1.439729 0.182258 H 10.901462 7.986679 2.424929 0.170175 H 14.581403 9.055897 9.512283 0.171770 H 13.208531 9.744115 9.197159 0.174007 H 13.240494 8.355284 9.923466 0.170390 C 13.904265 10.131783 1.292124 -0.524899 C 13.890052 10.744551 2.651022 0.226378 C 14.900288 11.278581 3.412473 -0.136129 C 14.299967 11.684002 4.614394 0.229200 C 14.904386 12.348184 5.778829 -0.530548 C 4.893688 11.440383 3.010661 -0.309276 C 1.546798 1.736021 2.356984 0.297895 C 12.081832 2.717075 2.039518 -0.206199 C 12.505073 3.862921 1.433871 -0.017843 C 2.384910 4.029252 1.146863 -0.227925 C 3.272805 3.029045 1.480730 0.298166 C 4.763095 3.131076 1.268695 -0.312239 C 9.286874 7.264387 9.751261 -0.529885 C 9.562222 8.433259 10.650945 0.229207 C 5.207520 4.196023 0.297552 -0.132232 C 5.628451 5.502891 0.570503 0.217855 C 5.672041 6.191155 1.887228 -0.525846 C 11.282634 11.887570 7.640284 -0.121271 C 9.212478 11.297113 3.629194 -0.147952 C 7.147228 9.316894 0.127690 -0.135184 C 5.453531 5.259790 10.422510 -0.524899 C 5.467744 4.647022 9.063612 0.226377 C 4.457508 4.112992 8.302161 -0.136129 C 5.057829 3.707571 7.100240 0.229202 C 4.453410 3.043389 5.935805 -0.530549 C 14.464108 3.951190 8.703973 -0.309275 C 17.810998 13.655552 9.357650 0.297894 C 7.275964 12.674498 9.675116 -0.206200 C 6.852723 11.528652 10.280763 -0.017842 C 16.972886 11.362321 10.567771 -0.227925 C 16.084991 12.362528 10.233904 0.298166 C 14.594701 12.260497 10.445939 -0.312239 C 10.070922 8.127186 1.963373 -0.529885 C 9.795574 6.958314 1.063689 0.229207 C 14.150276 11.195550 11.417082 -0.132232 C 13.729345 9.888682 11.144131 0.217854 C 13.685755 9.200418 9.827406 -0.525846 C 8.075162 3.504003 4.074350 -0.121290 C 10.145318 4.094460 8.085440 -0.147944 C 12.210568 6.074679 11.586944 -0.135183 N 12.994699 11.434096 4.581593 -0.175586 N 12.782168 10.857294 3.371472 -0.196610 N 2.864218 1.908727 2.078176 -0.313295 N 10.021802 9.604519 10.183531 -0.201086 N 10.203219 10.521628 11.174589 -0.198017 N 11.180333 12.009011 8.774261 -0.317419 N 10.029682 11.313205 4.435160 -0.302167 N 7.408108 10.128128 0.900855 -0.328100 N 6.363097 3.957477 7.133041 -0.175584 N 6.575628 4.534279 8.343162 -0.196610 N 16.493578 13.482846 9.636458 -0.313296 N 9.335994 5.787054 1.531103 -0.201087 N 9.154577 4.869945 0.540045 -0.198018 N 8.177463 3.382562 2.940373 -0.317406 N 9.328114 4.078368 7.279474 -0.302173 N 11.949688 5.263445 10.813779 -0.328100 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 11.006927 12.317390 10.674609 0.270245 111.082175 0.19072027E+04 0.61086014E+05 19.692834 15.175061 1.070591 2.106429 0.999279 55.018678 151.543928 0.422344 0.452788 -1.107079 0.011288 -0.086529 -0.083412 0.120716 -0.072557 0.046923 0.008422 0.187940 -0.114102 -0.108180 -0.039052 0.147232 23.877334 16.188795 4.922911 1.165538 29.100174 5.497996 26.343032 0.000039 2 Cu 11.411100 11.671643 5.791129 0.240197 132.234476 0.20033144E+04 0.65392526E+05 22.373616 15.817393 0.608652 1.955523 0.998079 57.678602 163.915430 0.400659 0.468330 -1.090482 -0.025217 0.015702 -0.127838 0.131244 -0.001033 0.023243 -0.012428 -0.199395 -0.087830 -0.093526 -0.021924 0.115450 29.499653 23.383957 -0.598231 -3.299491 13.668408 3.736174 51.446593 0.000026 3 Cu 7.891784 11.336531 2.314812 0.296712 116.676124 0.18400242E+04 0.58529826E+05 20.488674 15.016775 0.793394 2.030569 0.998956 54.673319 151.096662 0.418978 0.459580 -1.100678 -0.073868 0.013039 -0.091091 0.118001 0.093229 -0.069571 -0.050179 0.062210 0.006717 -0.099400 -0.048333 0.147734 25.730715 28.318460 -1.154101 12.286148 23.270434 5.581402 25.603252 0.000031 4 Cu 8.350869 3.074183 1.040025 0.270244 111.081752 0.19071914E+04 0.61085570E+05 19.692808 15.175033 1.070579 2.106427 0.999279 55.018473 151.543304 0.422343 0.452789 -1.107079 -0.011288 0.086526 0.083409 0.120711 -0.072559 0.046923 0.008418 0.187944 -0.114114 -0.108178 -0.039058 0.147236 23.877324 16.188779 4.922877 1.165516 29.100065 5.498027 26.343127 0.000038 5 Cu 7.946696 3.719930 5.923505 0.240184 132.244157 0.20034623E+04 0.65398556E+05 22.374506 15.817858 0.608742 1.955532 0.998079 57.681026 163.923803 0.400658 0.468323 -1.090486 0.025215 -0.015707 0.127872 0.131277 -0.001036 0.023239 -0.012417 -0.199385 -0.087702 -0.093533 -0.021889 0.115422 29.500998 23.384863 -0.598265 -3.299711 13.668864 3.736380 51.449267 0.000039 6 Cu 11.466012 4.055042 9.399822 0.296716 116.673341 0.18399725E+04 0.58527793E+05 20.488453 15.016633 0.793327 2.030557 0.998956 54.672382 151.093739 0.418977 0.459584 -1.100675 0.073860 -0.013032 0.091085 0.117990 0.093232 -0.069588 -0.050186 0.062202 0.006709 -0.099401 -0.048350 0.147751 25.730444 28.318203 -1.154103 12.286043 23.270117 5.581288 25.603011 0.000021 7 H 13.478642 10.725417 0.668906 0.176242 0.815636 0.59985924E+01 0.55910269E+02 1.559064 1.522251 -1.144568 2.360946 0.997019 3.491320 10.168667 0.453638 1.448620 -0.673643 -0.009634 0.010476 -0.008806 0.016736 -0.001318 0.001285 -0.002910 0.004820 0.009664 -0.005163 0.000245 0.004918 1.562651 1.448373 -0.195940 0.236734 1.539834 -0.264242 1.699745 0.000007 8 H 14.810824 9.976669 1.019173 0.174730 0.863412 0.62517713E+01 0.58116048E+02 1.549791 1.500930 -0.861657 2.496295 0.999426 3.227840 8.999046 0.487600 1.351292 -0.694414 0.014393 0.000662 -0.000334 0.014412 0.000470 0.000856 0.000815 0.008650 -0.001882 -0.004206 -0.000609 0.004814 1.564486 1.959015 -0.089155 -0.225515 1.322081 0.103856 1.412363 0.000008 9 H 13.429612 9.296609 1.312039 0.169042 0.953141 0.69446016E+01 0.65638661E+02 1.600947 1.539220 -0.771473 2.530717 0.999868 3.159306 8.605852 0.506534 1.279337 -0.710807 -0.007320 -0.008072 0.002710 0.011229 0.001763 -0.001285 -0.001977 -0.000430 -0.001221 -0.002030 -0.001383 0.003413 1.630330 1.520050 0.406276 0.030111 2.022855 0.132726 1.348085 0.000011 10 H 12.010651 10.593053 3.100864 0.293644 0.567732 0.34536827E+01 0.28166192E+02 1.254417 1.183277 -1.111500 2.464189 0.999845 2.645743 7.314383 0.494013 1.520274 -0.662587 -0.034851 -0.011512 -0.018333 0.041027 0.007758 0.005097 0.013280 0.016831 0.028763 -0.020397 0.000699 0.019698 1.288141 1.644537 0.186115 0.127808 1.104916 0.104454 1.114969 0.000006 11 H 10.182602 9.759614 9.352964 0.296757 0.606087 0.37948483E+01 0.31353802E+02 1.262174 1.204237 -1.089499 2.475734 0.999891 2.533445 6.811033 0.517309 1.433047 -0.679573 0.005879 0.000984 -0.042074 0.042495 0.004978 0.000511 0.009822 -0.018851 0.047546 -0.018699 -0.002334 0.021033 1.281452 1.106040 0.062315 -0.140745 1.173060 -0.190911 1.565256 0.000009 12 H 14.676652 11.866179 6.576596 0.174937 0.976374 0.70284129E+01 0.66828344E+02 1.647711 1.564194 -0.861780 2.494165 0.999566 3.186808 8.791494 0.493455 1.305436 -0.705132 -0.006281 -0.007885 0.009703 0.013992 0.000770 -0.000004 -0.003266 -0.008663 0.012691 -0.006523 -0.000135 0.006658 1.694866 1.366592 0.089608 -0.147172 1.450596 -0.345795 2.267411 0.000006 13 H 15.858668 12.366085 5.676912 0.166082 0.868829 0.60782649E+01 0.55009984E+02 1.443463 1.391935 -0.706132 2.559629 0.999988 2.955207 7.621599 0.566180 1.195335 -0.730313 0.011575 -0.000991 -0.005781 0.012976 -0.000279 -0.001059 0.001927 0.006620 0.003645 -0.004561 0.001109 0.003452 1.452451 1.898492 0.035307 -0.065744 1.136607 0.037458 1.322253 0.000003 14 H 10.883285 2.245925 5.842088 0.179857 1.031401 0.80264639E+01 0.79879625E+02 1.781486 1.729591 -1.252476 2.313330 0.996035 3.538269 10.399519 0.440352 1.397635 -0.684651 -0.008540 0.015151 -0.000823 0.017411 -0.000390 0.000379 -0.001027 -0.008995 0.001144 -0.004728 0.000144 0.004583 1.778149 1.566103 -0.303862 -0.051185 2.171711 0.204427 1.596634 0.000002 15 H 5.125919 10.720764 2.402671 0.139641 1.070214 0.81626277E+01 0.81385374E+02 1.802407 1.722864 -1.190557 2.318739 0.994868 3.692097 10.778543 0.450491 1.363652 -0.690500 0.001596 -0.022677 -0.016421 0.028044 -0.000184 -0.002368 0.002294 -0.016714 -0.001845 -0.008752 -0.000479 0.009231 1.848525 1.713169 -0.144917 -0.186128 1.986120 0.431453 1.846287 0.000008 16 H 5.445230 11.340761 3.801399 0.136905 1.237269 0.98162826E+01 0.10095119E+03 1.883925 1.813690 -1.041855 2.384781 0.996795 3.555394 10.032318 0.473949 1.256638 -0.715514 0.008300 -0.003863 0.025552 0.027142 0.002727 0.005136 -0.005756 -0.008239 0.022115 -0.011141 -0.000049 0.011190 1.908570 1.972918 -0.033397 0.318622 1.547043 -0.065235 2.205750 0.000007 17 H 11.180149 2.597675 2.237495 0.122189 1.050893 0.76947693E+01 0.75891244E+02 1.783457 1.677894 -1.405011 2.206062 0.994416 3.869764 11.379575 0.452632 1.372033 -0.686768 -0.030160 0.002287 0.009357 0.031661 -0.004531 -0.005976 -0.003057 0.005810 -0.023537 -0.011573 0.001344 0.010229 1.838555 2.467121 0.140570 -0.268660 1.570245 -0.142384 1.478299 0.000008 18 H 11.894667 4.529721 1.217150 0.099403 1.090909 0.75391989E+01 0.73380031E+02 1.781702 1.625067 -1.177494 2.316974 0.994560 3.685302 10.483978 0.479077 1.313556 -0.699946 -0.024887 0.026474 -0.007497 0.037101 -0.002780 -0.003168 -0.008686 -0.000878 -0.027911 -0.014277 0.004803 0.009474 1.867074 2.054286 -0.625799 0.187326 2.131304 -0.309436 1.415632 0.000009 19 H 2.683963 4.807091 0.733336 0.120957 1.045712 0.74715082E+01 0.72416627E+02 1.718081 1.609090 -1.196458 2.310319 0.995961 3.592218 10.133262 0.486287 1.299522 -0.703193 0.005351 0.028987 -0.012788 0.032132 -0.002046 0.002210 -0.010854 -0.008373 -0.025423 -0.013867 -0.000418 0.014285 1.770726 1.639752 0.250488 -0.148894 2.159960 -0.463674 1.512465 0.000010 20 H 5.182718 3.302455 2.125035 0.150988 0.915711 0.68999044E+01 0.66351902E+02 1.662872 1.615756 -1.103305 2.373960 0.994688 3.590506 10.492732 0.448907 1.418861 -0.679695 0.014385 0.008603 0.024519 0.029700 0.001926 0.004620 0.001240 -0.000624 0.026801 -0.007008 -0.003547 0.010555 1.692782 1.644845 0.107581 0.294692 1.478298 0.046088 1.955202 0.000005 21 H 5.086055 2.273282 0.952400 0.132666 1.049686 0.82031149E+01 0.82939420E+02 1.850037 1.780547 -1.560502 2.138189 0.989974 4.127472 12.649201 0.417989 1.449303 -0.671461 0.009405 -0.020576 -0.014228 0.026726 -0.001442 -0.004122 0.005736 -0.008889 -0.001435 -0.007282 -0.002027 0.009309 1.901450 1.755616 -0.208078 -0.137729 2.288856 0.133880 1.659878 0.000009 22 H 9.997513 7.178203 9.110471 0.181221 1.098894 0.84525648E+01 0.84114805E+02 1.787085 1.722603 -0.996055 2.437406 0.998589 3.261374 9.186995 0.467530 1.316476 -0.704058 0.013458 0.000587 -0.008416 0.015883 0.005651 -0.003306 -0.001451 0.004997 0.002136 -0.006590 -0.001067 0.007656 1.794690 1.951236 -0.094333 -0.437259 1.584715 0.159867 1.848118 0.000012 23 H 9.229771 6.461821 10.274905 0.182258 0.869949 0.63698715E+01 0.60147612E+02 1.621273 1.564947 -1.157909 2.365684 0.996309 3.424798 9.974116 0.449902 1.441784 -0.675800 0.001464 -0.011721 0.013543 0.017970 0.005293 0.001212 -0.003516 -0.004803 0.015165 -0.008969 0.001944 0.007024 1.645114 1.375405 0.070660 -0.020973 2.023953 -0.270770 1.535984 0.000009 24 H 8.456334 7.404894 9.289705 0.170176 0.942568 0.68193163E+01 0.63284016E+02 1.510456 1.465107 -0.695426 2.563903 0.999978 2.947886 7.606615 0.559144 1.180400 -0.735314 -0.009869 0.003702 -0.006328 0.012294 -0.002303 0.004104 -0.000679 0.001149 -0.005355 -0.004695 -0.000619 0.005314 1.515940 1.830655 -0.010805 0.323474 1.320125 0.012669 1.397040 0.000015 25 H 4.776393 6.335676 2.202351 0.171770 0.901606 0.64246654E+01 0.58572035E+02 1.445952 1.406187 -0.705274 2.562088 0.999995 2.884352 7.308348 0.582103 1.154162 -0.741574 -0.011601 0.000964 0.001184 0.011701 -0.000208 0.000586 0.002327 0.004195 -0.005027 -0.003853 0.000842 0.003011 1.446775 1.809508 -0.101048 -0.203652 1.266839 0.048330 1.263977 0.000014 26 H 6.149265 5.647458 2.517475 0.174007 0.959298 0.70446639E+01 0.67261330E+02 1.643690 1.578664 -0.953766 2.449024 0.998806 3.276870 9.165014 0.483560 1.326632 -0.699795 0.008633 -0.010561 0.006535 0.015125 -0.001464 0.001577 0.001420 -0.005894 -0.002195 -0.004022 0.000113 0.003909 1.664492 1.590465 -0.237541 0.301770 1.662235 -0.351425 1.740776 0.000009 27 H 6.117302 7.036289 1.791168 0.170390 1.015215 0.73895832E+01 0.71162564E+02 1.678047 1.592013 -1.167737 2.337469 0.998307 3.348311 9.302135 0.494504 1.286188 -0.707613 0.007992 0.011958 -0.001829 0.014499 0.003093 0.000633 0.007307 -0.003419 0.000656 -0.006986 -0.001958 0.008944 1.717808 1.583127 0.396206 -0.042010 2.214677 -0.063927 1.355619 0.000011 28 H 5.879154 4.666156 11.045728 0.176242 0.815636 0.59985950E+01 0.55910307E+02 1.559065 1.522252 -1.144571 2.360945 0.997019 3.491324 10.168685 0.453637 1.448621 -0.673643 0.009634 -0.010476 0.008806 0.016736 -0.001318 0.001285 -0.002910 0.004820 0.009665 -0.005163 0.000245 0.004918 1.562652 1.448374 -0.195940 0.236734 1.539835 -0.264242 1.699747 0.000007 29 H 4.546972 5.414904 10.695461 0.174730 0.863413 0.62517772E+01 0.58116117E+02 1.549792 1.500931 -0.861657 2.496294 0.999426 3.227841 8.999050 0.487600 1.351292 -0.694414 -0.014393 -0.000662 0.000334 0.014412 0.000470 0.000856 0.000815 0.008650 -0.001881 -0.004206 -0.000609 0.004814 1.564487 1.959016 -0.089155 -0.225516 1.322082 0.103856 1.412364 0.000008 30 H 5.928184 6.094964 10.402595 0.169041 0.953141 0.69446063E+01 0.65638720E+02 1.600948 1.539221 -0.771474 2.530717 0.999868 3.159308 8.605860 0.506534 1.279338 -0.710806 0.007320 0.008072 -0.002710 0.011229 0.001763 -0.001285 -0.001977 -0.000430 -0.001221 -0.002030 -0.001383 0.003413 1.630331 1.520050 0.406275 0.030111 2.022857 0.132727 1.348086 0.000012 31 H 7.347145 4.798520 8.613770 0.293645 0.567730 0.34536705E+01 0.28166081E+02 1.254417 1.183277 -1.111501 2.464189 0.999845 2.645743 7.314393 0.494012 1.520279 -0.662586 0.034851 0.011512 0.018333 0.041027 0.007758 0.005097 0.013280 0.016831 0.028763 -0.020398 0.000700 0.019698 1.288140 1.644534 0.186114 0.127807 1.104916 0.104454 1.114970 0.000006 32 H 9.175194 5.631959 2.361670 0.296758 0.606088 0.37948616E+01 0.31353979E+02 1.262182 1.204243 -1.089498 2.475734 0.999891 2.533460 6.811109 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0.79877217E+02 1.781465 1.729572 -1.252448 2.313346 0.996035 3.538228 10.399362 0.440355 1.397637 -0.684651 0.008540 -0.015152 0.000824 0.017412 -0.000391 0.000380 -0.001028 -0.008996 0.001143 -0.004728 0.000144 0.004584 1.778128 1.566084 -0.303855 -0.051183 2.171683 0.204421 1.596616 0.000002 36 H 14.231877 4.670809 9.311963 0.139641 1.070212 0.81626024E+01 0.81385002E+02 1.802400 1.722858 -1.190549 2.318743 0.994868 3.692083 10.778470 0.450494 1.363646 -0.690501 -0.001597 0.022677 0.016421 0.028044 -0.000184 -0.002367 0.002294 -0.016713 -0.001846 -0.008752 -0.000479 0.009231 1.848518 1.713163 -0.144917 -0.186128 1.986112 0.431450 1.846279 0.000009 37 H 13.912566 4.050812 7.913235 0.136906 1.237239 0.98159771E+01 0.10094722E+03 1.883893 1.813660 -1.041818 2.384800 0.996795 3.555343 10.032119 0.473953 1.256636 -0.715514 -0.008301 0.003863 -0.025552 0.027143 0.002727 0.005136 -0.005756 -0.008238 0.022113 -0.011140 -0.000050 0.011190 1.908537 1.972883 -0.033397 0.318614 1.547019 -0.065233 2.205710 0.000007 38 H 8.177647 12.793898 9.477139 0.122188 1.050897 0.76948038E+01 0.75891650E+02 1.783459 1.677896 -1.405015 2.206060 0.994416 3.869768 11.379582 0.452633 1.372030 -0.686768 0.030160 -0.002287 -0.009357 0.031661 -0.004532 -0.005976 -0.003057 0.005810 -0.023537 -0.011573 0.001344 0.010229 1.838558 2.467125 0.140571 -0.268660 1.570247 -0.142385 1.478301 0.000008 39 H 7.463129 10.861852 10.497484 0.099402 1.090908 0.75391909E+01 0.73379926E+02 1.781700 1.625066 -1.177491 2.316976 0.994560 3.685299 10.483964 0.479077 1.313555 -0.699946 0.024887 -0.026474 0.007497 0.037101 -0.002780 -0.003168 -0.008686 -0.000878 -0.027910 -0.014276 0.004802 0.009474 1.867072 2.054284 -0.625797 0.187326 2.131301 -0.309436 1.415631 0.000009 40 H 16.673833 10.584482 10.981298 0.120956 1.045714 0.74715237E+01 0.72416810E+02 1.718083 1.609092 -1.196459 2.310318 0.995961 3.592221 10.133271 0.486287 1.299522 -0.703193 -0.005351 -0.028987 0.012788 0.032132 -0.002046 0.002210 -0.010854 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0.64246587E+01 0.58571942E+02 1.445950 1.406184 -0.705275 2.562087 0.999995 2.884350 7.308334 0.582104 1.154159 -0.741575 0.011601 -0.000964 -0.001184 0.011701 -0.000208 0.000586 0.002327 0.004195 -0.005027 -0.003853 0.000842 0.003011 1.446772 1.809503 -0.101047 -0.203653 1.266837 0.048330 1.263976 0.000014 47 H 13.208531 9.744115 9.197159 0.174007 0.959284 0.70445193E+01 0.67259451E+02 1.643659 1.578636 -0.953756 2.449029 0.998806 3.276823 9.164780 0.483571 1.326612 -0.699799 -0.008632 0.010561 -0.006535 0.015125 -0.001464 0.001578 0.001421 -0.005894 -0.002191 -0.004022 0.000113 0.003909 1.664460 1.590436 -0.237534 0.301760 1.662203 -0.351414 1.740740 0.000008 48 H 13.240494 8.355284 9.923466 0.170390 1.015210 0.73895353E+01 0.71161925E+02 1.678036 1.592003 -1.167733 2.337471 0.998307 3.348293 9.302047 0.494508 1.286181 -0.707614 -0.007992 -0.011958 0.001829 0.014499 0.003093 0.000633 0.007307 -0.003419 0.000657 -0.006986 -0.001958 0.008944 1.717796 1.583117 0.396202 -0.042010 2.214659 -0.063925 1.355612 0.000011 49 C 13.904265 10.131783 1.292124 -0.524899 28.240799 0.44374623E+03 0.10474067E+05 7.795428 6.751912 0.249118 2.049438 0.996642 31.717561 91.025222 0.673559 0.385257 -1.086335 -0.002645 0.028183 0.053903 0.060884 0.008445 0.000920 0.018199 0.044506 0.033672 -0.036104 0.014129 0.021975 8.412754 6.795689 0.277383 0.124677 7.914453 2.610360 10.528119 0.000017 50 C 13.890052 10.744551 2.651022 0.226378 29.792802 0.34853907E+03 0.77350501E+04 8.513697 6.321955 0.247578 2.103968 0.999322 24.742777 68.570176 0.641818 0.430014 -1.058227 -0.043953 -0.026199 -0.062365 0.080670 0.002338 -0.035014 0.035518 0.046235 0.096261 -0.058167 -0.006442 0.064609 10.007894 9.562188 1.028566 -0.673876 6.870570 4.579006 13.590923 0.000013 51 C 14.900288 11.278581 3.412473 -0.136129 40.619368 0.47227119E+03 0.11237752E+05 10.129988 7.122584 0.350764 2.097736 0.999719 28.511397 80.167021 0.639003 0.402824 -1.082379 0.122988 0.033107 -0.028468 0.130508 0.007402 -0.021660 0.015448 0.105910 -0.038838 -0.054542 -0.010957 0.065499 12.553270 19.216178 2.709124 -4.386859 6.598942 1.378199 11.844689 0.000010 52 C 14.299967 11.684002 4.614394 0.229200 30.751427 0.35713879E+03 0.79991608E+04 8.758425 6.450887 0.024160 2.030268 0.999594 25.213507 70.912951 0.625843 0.436951 -1.050732 0.006709 0.047432 0.064866 0.080637 0.013215 0.030550 0.008807 0.007811 0.011286 -0.028269 -0.010604 0.038873 10.320011 10.460955 1.339874 0.160411 5.946556 3.714871 14.552520 0.000009 53 C 14.904386 12.348184 5.778829 -0.530548 28.315434 0.43583332E+03 0.10274471E+05 7.862731 6.735978 0.090271 1.988816 0.998070 32.296476 93.617777 0.665511 0.390402 -1.079223 -0.028054 -0.023954 -0.048442 0.060888 0.003367 0.007351 0.011707 0.015423 0.046007 -0.019372 -0.002837 0.022209 8.445226 7.361619 0.483929 1.138075 6.536893 1.702140 11.437167 0.000004 54 C 4.893688 11.440383 3.010661 -0.309276 33.787998 0.46152796E+03 0.11117453E+05 9.258370 7.202513 -0.445345 1.831443 0.997280 31.733826 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30.200832 0.37902088E+03 0.86394105E+04 8.508868 6.542934 0.085956 2.017809 0.999745 27.834663 79.664442 0.634413 0.423558 -1.056124 0.015958 -0.020617 0.011765 0.028603 -0.002141 -0.000184 0.002748 -0.001248 0.014596 -0.004923 -0.001021 0.005945 9.541067 12.141199 -0.424735 -0.988024 10.753179 -3.008847 5.728822 0.000019 58 C 2.384910 4.029252 1.146863 -0.227925 33.343211 0.44627560E+03 0.10554183E+05 8.909179 6.987335 0.315993 2.067755 0.999724 30.017512 86.374943 0.631296 0.410253 -1.068845 -0.030708 0.011736 0.007235 0.033661 0.013384 0.002429 -0.008217 -0.020174 -0.001617 -0.018512 -0.000618 0.019130 9.904851 13.727426 -0.284893 -1.209620 10.269578 -2.666520 5.717548 0.000033 59 C 3.272805 3.029045 1.480730 0.298166 30.053568 0.33939175E+03 0.75229080E+04 8.770318 6.377936 0.057802 2.058933 0.999471 24.312713 68.543561 0.614796 0.449459 -1.040918 0.025834 -0.033174 0.016094 0.045022 0.016734 -0.012285 0.023603 0.025775 0.038576 -0.040752 0.014668 0.026084 10.632989 15.532215 1.497003 -2.114519 10.343998 -2.941017 6.022753 0.000016 60 C 4.763095 3.131076 1.268695 -0.312239 36.214447 0.49058951E+03 0.12008327E+05 9.734650 7.446976 -0.502589 1.813720 0.996737 32.115374 97.371574 0.590295 0.423909 -1.048807 -0.012740 0.062061 -0.048989 0.080086 0.015987 -0.010468 0.001720 -0.038334 0.025646 -0.031925 0.010873 0.021052 11.788918 14.708639 3.668010 -2.887527 11.438097 -3.256580 9.220018 0.000009 61 C 9.286874 7.264387 9.751261 -0.529885 27.965196 0.43831276E+03 0.10332927E+05 7.762505 6.724066 0.149292 2.011561 0.997464 32.117055 92.667572 0.671670 0.386822 -1.083246 0.017780 0.041681 0.039474 0.060096 0.023398 0.008248 0.004332 -0.035387 0.062364 -0.040224 0.012501 0.027723 8.304859 6.936417 0.731489 0.441017 10.379662 2.369251 7.598497 0.000022 62 C 9.562222 8.433259 10.650945 0.229207 28.995616 0.36189744E+03 0.81096028E+04 8.368406 6.456209 0.256484 2.106034 0.999088 24.894544 69.387394 0.632836 0.431918 -1.056770 0.014687 -0.034923 -0.074718 0.083774 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0.998093 32.120996 92.769101 0.664437 0.392818 -1.078016 0.000778 -0.027642 -0.050383 0.057473 0.007249 -0.001644 0.030563 -0.029944 0.059005 -0.029313 -0.014656 0.043969 7.660486 6.785816 0.284229 0.249314 8.027811 0.826406 8.167830 0.000025 66 C 11.282634 11.887570 7.640284 -0.121271 56.640359 0.64031100E+03 0.16499660E+05 12.496692 8.458571 0.650277 2.099617 0.999189 33.785071 100.011634 0.567267 0.419020 -1.067956 -0.005182 0.053070 0.081674 0.097539 0.004693 0.029244 -0.034115 -0.000946 -0.553079 -0.191591 0.094289 0.097302 16.133545 8.120806 -0.304235 -2.437798 7.732121 -0.077068 32.547709 0.000006 67 C 9.212478 11.297113 3.629194 -0.147952 55.007744 0.63101703E+03 0.16189151E+05 12.201070 8.360182 0.671087 2.106732 0.999544 33.809623 99.630265 0.574780 0.415357 -1.071076 0.066633 0.021976 0.061253 0.093139 0.002657 -0.137077 -0.011405 -0.161774 -0.142716 -0.189619 0.080644 0.108975 15.250991 19.408471 0.596471 11.423044 7.828896 1.308054 18.515607 0.000014 68 C 7.147228 9.316894 0.127690 -0.135184 52.022522 0.63468476E+03 0.16279932E+05 11.697767 8.369023 0.715611 2.123875 0.999402 33.411685 97.917585 0.577017 0.413831 -1.073835 0.041035 0.059858 0.054137 0.090541 -0.057157 -0.044629 -0.126708 0.125103 -0.130439 -0.187890 0.081012 0.106878 14.181918 8.710158 2.307011 2.593282 19.490509 9.370732 14.345087 0.000011 69 C 5.453531 5.259790 10.422510 -0.524899 28.240841 0.44374662E+03 0.10474079E+05 7.795438 6.751915 0.249117 2.049438 0.996642 31.717580 91.025306 0.673558 0.385257 -1.086335 0.002646 -0.028183 -0.053903 0.060884 0.008445 0.000920 0.018198 0.044507 0.033672 -0.036105 0.014130 0.021975 8.412772 6.795689 0.277378 0.124671 7.914463 2.610375 10.528165 0.000017 70 C 5.467744 4.647022 9.063612 0.226377 29.792914 0.34853996E+03 0.77350754E+04 8.513717 6.321960 0.247581 2.103969 0.999322 24.742825 68.570351 0.641818 0.430014 -1.058227 0.043954 0.026199 0.062364 0.080670 0.002338 -0.035015 0.035520 0.046236 0.096265 -0.058169 -0.006441 0.064610 10.007933 9.562194 1.028555 -0.673902 6.870586 4.579033 13.591018 0.000013 71 C 4.457508 4.112992 8.302161 -0.136129 40.619482 0.47227206E+03 0.11237779E+05 10.130006 7.122588 0.350767 2.097737 0.999719 28.511433 80.167150 0.639003 0.402823 -1.082379 -0.122987 -0.033108 0.028467 0.130508 0.007403 -0.021661 0.015448 0.105911 -0.038838 -0.054543 -0.010957 0.065500 12.553306 19.216222 2.709124 -4.386910 6.598949 1.378195 11.844749 0.000010 72 C 5.057829 3.707571 7.100240 0.229202 30.751558 0.35713971E+03 0.79991919E+04 8.758465 6.450903 0.024137 2.030261 0.999594 25.213582 70.913368 0.625841 0.436952 -1.050730 -0.006709 -0.047432 -0.064865 0.080637 0.013214 0.030551 0.008807 0.007809 0.011281 -0.028270 -0.010603 0.038874 10.320071 10.461009 1.339883 0.160415 5.946573 3.714887 14.552630 0.000008 73 C 4.453410 3.043389 5.935805 -0.530549 28.315623 0.43583659E+03 0.10274571E+05 7.862775 6.736007 0.090254 1.988809 0.998070 32.296626 93.618439 0.665508 0.390403 -1.079223 0.028052 0.023953 0.048443 0.060888 0.003363 0.007355 0.011705 0.015417 0.046007 -0.019368 -0.002842 0.022210 8.445281 7.361656 0.483953 1.138098 6.536912 1.702143 11.437276 0.000004 74 C 14.464108 3.951190 8.703973 -0.309275 33.787925 0.46152662E+03 0.11117406E+05 9.258347 7.202496 -0.445334 1.831447 0.997280 31.733708 95.212232 0.603252 0.421503 -1.051092 0.075908 -0.023572 -0.007932 0.079879 0.001004 -0.006800 -0.001335 0.004295 0.003977 -0.005419 -0.003029 0.008448 10.871953 14.310845 2.468825 -3.359540 9.498736 -1.679889 8.806278 0.000010 75 C 17.810998 13.655552 9.357650 0.297894 29.267607 0.34289410E+03 0.76193968E+04 8.615491 6.420081 0.067973 2.064734 0.999539 24.280611 68.518038 0.611495 0.450767 -1.040255 -0.033062 0.030732 -0.009553 0.046139 0.024489 -0.007558 0.006830 -0.019137 0.054506 -0.037216 0.016659 0.020557 10.224361 12.766398 1.569422 -2.285213 11.272895 -3.639540 6.633789 0.000015 76 C 7.275964 12.674498 9.675116 -0.206200 32.318075 0.44505454E+03 0.10552208E+05 8.833438 7.055763 0.176513 2.032985 0.999128 29.908260 87.086654 0.615843 0.419475 -1.059485 0.002537 -0.036287 0.008135 0.037274 0.004882 -0.012672 0.016195 0.002904 0.047578 -0.023707 -0.002840 0.026547 9.736112 11.453725 0.143660 -1.353775 11.385782 -3.415575 6.368829 0.000022 77 C 6.852723 11.528652 10.280763 -0.017842 30.200779 0.37902006E+03 0.86393878E+04 8.508864 6.542931 0.085953 2.017809 0.999745 27.834622 79.664325 0.634412 0.423559 -1.056123 -0.015957 0.020616 -0.011765 0.028602 -0.002141 -0.000184 0.002749 -0.001249 0.014602 -0.004925 -0.001023 0.005948 9.541062 12.141191 -0.424723 -0.988025 10.753171 -3.008849 5.728823 0.000019 78 C 16.972886 11.362321 10.567771 -0.227925 33.343170 0.44627496E+03 0.10554164E+05 8.909173 6.987331 0.315991 2.067755 0.999724 30.017486 86.374852 0.631297 0.410253 -1.068845 0.030708 -0.011736 -0.007235 0.033661 0.013384 0.002429 -0.008217 -0.020173 -0.001617 -0.018511 -0.000618 0.019129 9.904845 13.727420 -0.284885 -1.209625 10.269566 -2.666520 5.717547 0.000033 79 C 16.084991 12.362528 10.233904 0.298166 30.053506 0.33939101E+03 0.75228864E+04 8.770305 6.377929 0.057811 2.058937 0.999471 24.312670 68.543384 0.614797 0.449459 -1.040918 -0.025834 0.033173 -0.016094 0.045021 0.016734 -0.012284 0.023603 0.025775 0.038579 -0.040753 0.014668 0.026085 10.632973 15.532191 1.497002 -2.114521 10.343977 -2.941016 6.022750 0.000016 80 C 14.594701 12.260497 10.445939 -0.312239 36.214413 0.49058907E+03 0.12008311E+05 9.734645 7.446974 -0.502586 1.813722 0.996737 32.115317 97.371329 0.590295 0.423909 -1.048807 0.012740 -0.062061 0.048989 0.080087 0.015986 -0.010468 0.001719 -0.038335 0.025646 -0.031925 0.010873 0.021052 11.788911 14.708635 3.667999 -2.887537 11.438071 -3.256588 9.220027 0.000009 81 C 10.070922 8.127186 1.963373 -0.529885 27.965212 0.43831315E+03 0.10332943E+05 7.762512 6.724070 0.149279 2.011557 0.997464 32.117121 92.667930 0.671669 0.386822 -1.083246 -0.017779 -0.041681 -0.039474 0.060096 0.023399 0.008249 0.004332 -0.035386 0.062365 -0.040225 0.012500 0.027725 8.304864 6.936430 0.731480 0.440997 10.379668 2.369241 7.598494 0.000021 82 C 9.795574 6.958314 1.063689 0.229207 28.995638 0.36189771E+03 0.81096120E+04 8.368416 6.456215 0.256482 2.106033 0.999088 24.894562 69.387502 0.632835 0.431918 -1.056769 -0.014687 0.034923 0.074718 0.083774 0.035263 -0.005830 0.004585 -0.094144 -0.030154 -0.054878 -0.009049 0.063926 9.588224 5.422360 2.516289 -0.294448 13.653960 2.297817 9.688352 0.000012 83 C 14.150276 11.195550 11.417082 -0.132232 41.139349 0.51508575E+03 0.12608525E+05 10.442059 7.618735 0.083586 2.009532 0.999330 29.581345 86.205262 0.592112 0.422588 -1.062439 0.031956 0.084507 -0.096758 0.132381 0.031493 -0.025224 -0.022183 -0.058439 0.068368 -0.057270 -0.001424 0.058694 12.801252 9.129404 5.611261 -3.467181 16.632084 -4.503642 12.642267 0.000011 84 C 13.729345 9.888682 11.144131 0.217854 29.117004 0.38026920E+03 0.86912782E+04 8.530630 6.736513 -0.095453 1.984801 0.999707 26.087370 75.223788 0.598830 0.447518 -1.039743 -0.022856 -0.052327 -0.057968 0.081368 -0.000149 -0.005237 0.016389 0.003159 0.122994 -0.026256 -0.019154 0.045410 9.593491 5.982158 2.724442 -0.376563 11.731645 0.942096 11.066670 0.000011 85 C 13.685755 9.200418 9.827406 -0.525846 26.324688 0.42868803E+03 0.10060088E+05 7.476521 6.701173 0.125255 2.001911 0.998093 32.120926 92.768708 0.664438 0.392818 -1.078016 -0.000778 0.027642 0.050382 0.057472 0.007250 -0.001643 0.030563 -0.029944 0.059011 -0.029314 -0.014656 0.043970 7.660468 6.785803 0.284228 0.249300 8.027786 0.826422 8.167815 0.000025 86 C 8.075162 3.504003 4.074350 -0.121290 56.645042 0.64036827E+03 0.16501523E+05 12.497353 8.458946 0.650175 2.099567 0.999189 33.786691 100.017980 0.567254 0.419019 -1.067955 0.005183 -0.053071 -0.081693 0.097556 0.004692 0.029245 -0.034121 -0.000965 -0.553104 -0.191601 0.094288 0.097313 16.134481 8.121205 -0.304251 -2.437956 7.732491 -0.077068 32.549747 0.000005 87 C 10.145318 4.094460 8.085440 -0.147944 55.006353 0.63099746E+03 0.16188519E+05 12.200858 8.360040 0.671139 2.106755 0.999544 33.809132 99.628314 0.574786 0.415356 -1.071077 -0.066629 -0.021975 -0.061250 0.093134 0.002657 -0.137067 -0.011402 -0.161774 -0.142720 -0.189609 0.080637 0.108973 15.250730 19.408120 0.596446 11.422832 7.828765 1.308014 18.515305 0.000014 88 C 12.210568 6.074679 11.586944 -0.135183 52.022070 0.63467861E+03 0.16279735E+05 11.697718 8.368993 0.715616 2.123879 0.999402 33.411473 97.916833 0.577017 0.413832 -1.073834 -0.041034 -0.059855 -0.054134 0.090537 -0.057158 -0.044627 -0.126709 0.125105 -0.130437 -0.187890 0.081011 0.106879 14.181860 8.710129 2.306993 2.593267 19.490405 9.370698 14.345046 0.000011 89 N 12.994699 11.434096 4.581593 -0.175586 37.509025 0.50398957E+03 0.12104604E+05 9.407266 7.260785 -0.094642 1.988139 0.998907 27.897044 77.037590 0.650130 0.392263 -1.097186 0.019812 -0.023538 -0.127262 0.130928 0.029273 0.056975 0.072595 0.029457 0.122101 -0.079490 -0.038315 0.117805 11.116398 14.575708 0.389968 -3.164861 6.074786 2.477027 12.698701 0.000006 90 N 12.782168 10.857294 3.371472 -0.196610 29.128701 0.37392237E+03 0.84445346E+04 8.174179 6.390853 -0.253129 1.965417 0.997683 26.864669 75.075233 0.662132 0.409607 -1.071291 0.030061 0.056730 0.076328 0.099739 0.012747 0.005752 0.062202 0.048599 0.134555 -0.079135 0.001265 0.077870 9.312812 12.086344 0.963416 -1.230075 5.698429 2.521039 10.153662 0.000019 91 N 2.864218 1.908727 2.078176 -0.313295 44.597081 0.55990425E+03 0.13778836E+05 10.468270 7.615923 -0.034768 2.002063 0.998672 28.880390 80.213057 0.640685 0.388475 -1.102014 -0.049271 0.049438 -0.024090 0.073838 0.036579 -0.030755 0.020131 -0.004312 0.001460 -0.059045 0.020621 0.038424 12.831408 17.613422 3.488448 -3.585342 13.086762 -3.788559 7.794040 0.000006 92 N 10.021802 9.604519 10.183531 -0.201086 26.849933 0.36588689E+03 0.81874952E+04 7.622017 6.239229 0.019779 2.057502 0.998526 26.377278 72.480495 0.686050 0.398976 -1.082416 0.017324 0.048116 0.080778 0.095605 0.028510 0.003858 0.044716 -0.100624 0.134327 -0.080757 -0.004016 0.084773 8.475772 5.529498 2.311789 -1.145874 10.912289 -1.385322 8.985530 0.000018 93 N 10.203219 10.521628 11.174589 -0.198017 36.498391 0.53187865E+03 0.12930090E+05 9.212130 7.432154 0.101954 2.045441 0.999330 28.204478 78.014004 0.646947 0.389447 -1.100653 -0.016434 -0.123384 -0.056775 0.136811 0.019224 0.000699 0.062007 -0.050984 0.274839 -0.080743 -0.038811 0.119554 10.756037 7.423660 3.663226 -1.400558 14.640583 -2.396551 10.203867 0.000010 94 N 11.180333 12.009011 8.774261 -0.317419 51.196402 0.62870540E+03 0.16048789E+05 11.723470 8.424658 -0.114411 1.948038 0.996533 31.196369 90.472358 0.566790 0.423339 -1.070392 0.002521 0.024015 0.010396 0.026290 0.008382 0.007387 -0.044418 -0.005377 -0.270290 -0.103783 0.041173 0.062609 14.424859 8.112713 -0.168462 -1.943740 7.757890 -0.626798 27.403975 0.000003 95 N 10.029682 11.313205 4.435160 -0.302167 53.490656 0.64620906E+03 0.16655885E+05 12.194978 8.638133 -0.307321 1.882926 0.996552 31.712588 93.265779 0.548799 0.433010 -1.061384 0.014697 0.028408 -0.002777 0.032106 0.010399 -0.079793 0.003397 -0.048507 -0.130585 -0.105938 0.044102 0.061837 14.918297 18.629304 0.934299 10.073188 7.671748 1.740419 18.453841 0.000002 96 N 7.408108 10.128128 0.900855 -0.328100 52.813615 0.64074543E+03 0.16399807E+05 11.817089 8.410692 -0.024446 1.959984 0.998841 31.653058 91.298166 0.578021 0.414008 -1.078609 0.007296 -0.001562 -0.002532 0.007879 -0.036561 -0.029716 -0.056022 0.054063 -0.069714 -0.092172 0.035037 0.057135 14.471978 8.953751 2.334737 2.893520 19.113625 9.954246 15.348559 0.000010 97 N 6.363097 3.957477 7.133041 -0.175584 37.510179 0.50400549E+03 0.12105107E+05 9.407514 7.260940 -0.094715 1.988109 0.998907 27.897505 77.039759 0.650116 0.392267 -1.097181 -0.019808 0.023538 0.127262 0.130928 0.029272 0.056974 0.072596 0.029464 0.122080 -0.079493 -0.038309 0.117802 11.116732 14.576153 0.389964 -3.165029 6.074923 2.477102 12.699120 0.000005 98 N 6.575628 4.534279 8.343162 -0.196610 29.128885 0.37392466E+03 0.84446080E+04 8.174245 6.390894 -0.253154 1.965410 0.997683 26.864768 75.075862 0.662125 0.409610 -1.071288 -0.030061 -0.056730 -0.076328 0.099739 0.012746 0.005751 0.062203 0.048602 0.134552 -0.079137 0.001267 0.077870 9.312899 12.086428 0.963412 -1.230115 5.698470 2.521070 10.153797 0.000019 99 N 16.493578 13.482846 9.636458 -0.313296 44.596716 0.55989907E+03 0.13778670E+05 10.468203 7.615879 -0.034748 2.002072 0.998672 28.880239 80.212400 0.640688 0.388474 -1.102016 0.049271 -0.049439 0.024089 0.073839 0.036580 -0.030754 0.020130 -0.004310 0.001464 -0.059044 0.020620 0.038424 12.831324 17.613310 3.488429 -3.585320 13.086662 -3.788537 7.794000 0.000007 100 N 9.335994 5.787054 1.531103 -0.201087 26.850006 0.36588807E+03 0.81875314E+04 7.622041 6.239246 0.019778 2.057501 0.998526 26.377324 72.480755 0.686047 0.398976 -1.082415 -0.017324 -0.048116 -0.080778 0.095605 0.028510 0.003858 0.044716 -0.100623 0.134325 -0.080757 -0.004016 0.084773 8.475803 5.529515 2.311797 -1.145887 10.912328 -1.385340 8.985566 0.000018 101 N 9.154577 4.869945 0.540045 -0.198018 36.498320 0.53187751E+03 0.12930055E+05 9.212116 7.432145 0.101956 2.045442 0.999330 28.204448 78.013886 0.646948 0.389447 -1.100653 0.016434 0.123384 0.056774 0.136810 0.019224 0.000699 0.062008 -0.050984 0.274838 -0.080743 -0.038811 0.119554 10.756018 7.423650 3.663213 -1.400562 14.640543 -2.396545 10.203862 0.000010 102 N 8.177463 3.382562 2.940373 -0.317406 51.196221 0.62869975E+03 0.16048614E+05 11.723437 8.424615 -0.114427 1.948035 0.996533 31.196346 90.472286 0.566792 0.423339 -1.070392 -0.002522 -0.024014 -0.010387 0.026285 0.008381 0.007386 -0.044416 -0.005386 -0.270288 -0.103781 0.041169 0.062612 14.424839 8.112698 -0.168462 -1.943745 7.757870 -0.626777 27.403950 0.000003 103 N 9.328114 4.078368 7.279474 -0.302173 53.493175 0.64624241E+03 0.16656988E+05 12.195425 8.638409 -0.307390 1.882895 0.996552 31.713301 93.269079 0.548784 0.433015 -1.061378 -0.014703 -0.028410 0.002779 0.032109 0.010400 -0.079793 0.003403 -0.048506 -0.130621 -0.105944 0.044109 0.061836 14.918889 18.630035 0.934338 10.073652 7.671996 1.740495 18.454636 0.000002 104 N 11.949688 5.263445 10.813779 -0.328100 52.812600 0.64073205E+03 0.16399366E+05 11.816917 8.410585 -0.024405 1.960001 0.998841 31.652707 91.296637 0.578027 0.414007 -1.078611 -0.007298 0.001562 0.002530 0.007880 -0.036559 -0.029712 -0.056021 0.054065 -0.069708 -0.092170 0.035037 0.057133 14.471758 8.953633 2.334695 2.893470 19.113301 9.954073 15.348339 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001270 The total net atomic charge of the unit cell is -0.000000 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= 46062 The rms potential error without charges in kcal/mol is= 3.42302 The rms potential error with partial charges in kcal/mol is= 0.71056 The RRMSE value at monopole order= 0.20758 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71425 The RRMSE value at monopole order with cloud penetration is= 0.20866 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45239 The RRMSE value at dipole order= 0.13216 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45407 The RRMSE value at dipole order with cloud penetration= 0.13265 ****************************************************** 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.