98 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.453900 0.000000 0.000000 }, { -5.726847 10.233560 0.000000 }, { 0.000000 -6.241333 12.686775 }] Co 0.164822 -4.681000 9.515081 0.786914 Co 11.289078 -1.560333 3.171694 0.786918 H -2.144098 3.124000 8.223568 0.113655 H -0.624184 1.951396 6.946009 0.119331 H 9.940856 -4.372163 12.236394 0.111466 H 4.940144 2.583007 10.205242 0.124055 H 3.559952 1.966791 12.123482 0.125702 H 8.576683 -0.587714 1.706371 0.131831 H 8.582425 0.973674 1.507189 0.129433 H 0.988560 8.328781 0.834790 0.112805 H -1.125836 1.971757 12.604311 0.119568 H 3.582811 -2.252440 10.806595 0.113641 H 5.102761 -1.079835 12.084153 0.119331 H 4.213976 5.243723 6.793768 0.111426 H -0.786856 -1.711446 8.824921 0.124074 H 9.286845 -1.095231 6.906680 0.125692 H 2.849831 7.700607 4.637016 0.131846 H 2.855543 6.139219 4.836199 0.129438 H 6.715437 -1.215887 5.508598 0.112795 H 4.601052 -1.100196 6.425852 0.119553 H 7.871151 0.868227 4.463207 0.113658 H 6.351237 2.040831 5.740766 0.119334 H -4.213803 8.364390 0.450381 0.111466 H 0.786909 1.409220 2.481533 0.124054 H 2.167101 2.025436 0.563293 0.125702 H -2.849630 4.579941 10.980404 0.131831 H -2.855372 3.018553 11.179586 0.129434 H 4.738493 -4.336554 11.851985 0.112807 H 6.852889 2.020470 0.082464 0.119569 H 2.144242 6.244667 1.880180 0.113644 H 0.624292 5.072062 0.602622 0.119333 H 1.513077 -1.251496 5.893007 0.111426 H 6.513909 5.703673 3.861854 0.124074 H -3.559792 5.087458 5.780095 0.125691 H 2.877222 -3.708380 8.049759 0.131847 H 2.871510 -2.146992 7.850576 0.129438 H -0.988384 5.208114 7.178177 0.112797 H 1.126001 5.092423 6.260923 0.119554 C 6.699461 3.517523 7.915406 0.554802 C 7.674175 2.703924 7.116266 -0.021005 C -2.433890 2.669184 7.466040 -0.126941 C -1.521025 1.968137 6.702296 -0.113481 C 9.955507 -5.261989 11.964136 0.081443 C 4.621734 3.168437 10.853282 -0.042062 C 3.862342 2.820090 11.912501 -0.115765 C 8.425495 0.124199 1.064294 -0.170463 C 7.001773 0.064866 0.561263 0.106853 C 0.591115 9.099583 0.499859 -0.145514 C -0.676835 2.786525 12.633491 -0.150743 C 0.972465 -2.645963 11.114757 0.554791 C 1.947204 -1.832363 11.913897 -0.021042 C 3.293035 -1.797624 11.564122 -0.126910 C 4.205922 -1.096577 12.327866 -0.113478 C 4.228648 6.133549 7.066026 0.081536 C 10.348616 -2.296876 8.176880 -0.042060 C 9.589221 -1.948530 7.117661 -0.115741 C 2.698635 6.988695 5.279094 -0.170505 C 1.274919 7.048028 5.782125 0.106890 C 6.317980 -1.986690 5.843529 -0.145528 C 5.050037 -1.914964 6.396672 -0.150724 C -0.972408 0.474704 4.771369 0.554802 C -1.947122 1.288303 5.570509 -0.021007 C 8.160943 1.323043 5.220735 -0.126942 C 7.248078 2.024090 5.984479 -0.113483 C -4.228454 9.254216 0.722639 0.081443 C 1.105319 0.823790 1.833493 -0.042060 C 1.864711 1.172137 0.774274 -0.115764 C -2.698442 3.868028 11.622481 -0.170464 C -1.274720 3.927361 12.125512 0.106860 C 5.135938 -5.107356 12.186916 -0.145516 C 6.403888 1.205702 0.053284 -0.150735 C 4.754588 6.638190 1.572018 0.554791 C 3.779849 5.824590 0.772878 -0.021044 C 2.434018 5.789851 1.122653 -0.126910 C 1.521131 5.088804 0.358909 -0.113480 C 1.498405 -2.141322 5.620749 0.081537 C -4.621563 6.289103 4.509895 -0.042059 C -3.862168 5.940757 5.569114 -0.115741 C 3.028418 -2.996468 7.407681 -0.170505 C 4.452134 -3.055801 6.904650 0.106897 C -0.590927 5.978917 6.843246 -0.145530 C 0.677016 5.907191 6.290103 -0.150717 N 4.851284 4.525611 10.881574 -0.299575 N 3.623544 3.968413 12.613699 0.086458 N 10.578138 -3.654051 8.148589 -0.299634 N 9.350392 -3.096853 6.416463 0.086426 N 0.875769 -0.533384 1.805201 -0.299577 N 2.103509 0.023814 0.073076 0.086458 N -4.851085 7.646278 4.538186 -0.299637 N -3.623339 7.089080 6.270312 0.086426 O -4.229495 4.357731 8.714546 -0.558162 O 5.484543 3.376700 7.749843 -0.567148 O 1.497384 -3.486170 10.315617 -0.558151 O -0.242448 -2.505139 11.280319 -0.567141 O 9.956548 -0.365504 3.972229 -0.558163 O 0.242510 0.615527 4.936932 -0.567148 O 4.229669 7.478397 2.371158 -0.558152 O 5.969501 6.497366 1.406456 -0.567141 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 Co 0.164822 -4.681000 9.515081 0.786914 122.787169 0.25626089E+04 0.87053814E+05 18.554054 15.220675 0.625286 2.040558 0.996914 49.168392 132.808898 0.531843 0.339013 -1.208118 0.087021 -0.000003 -0.000009 0.087021 -0.000003 -0.000003 0.054225 -0.019015 -0.144992 -0.075311 0.014658 0.060653 22.704079 17.308602 -0.000081 -0.000020 21.566052 -4.215361 29.237582 2.782109 2 Co 11.289078 -1.560333 3.171694 0.786918 122.787174 0.25626081E+04 0.87053746E+05 18.554021 15.220645 0.625320 2.040568 0.996914 49.168424 132.808806 0.531846 0.339012 -1.208119 -0.087023 0.000003 0.000009 0.087023 -0.000003 -0.000002 0.054224 -0.019014 -0.144993 -0.075310 0.014659 0.060651 22.704041 17.308575 -0.000081 -0.000021 21.566017 -4.215356 29.237531 2.782125 3 H -2.144098 3.124000 8.223568 0.113655 1.049762 0.74151017E+01 0.71085240E+02 1.674406 1.566784 -0.874092 2.461991 0.999094 3.373417 9.187278 0.514650 1.241459 -0.717765 0.014257 0.017506 0.031334 0.038620 0.001945 0.008196 0.010223 0.018242 0.012128 -0.016464 0.000009 0.016455 1.733447 1.465373 0.056064 0.115806 1.674953 0.427038 2.060014 0.000192 4 H -0.624184 1.951396 6.946009 0.119331 1.134620 0.83837370E+01 0.81968934E+02 1.696705 1.618619 -1.009233 2.401186 0.998416 3.268586 8.672315 0.534578 1.171880 -0.736250 0.036808 0.001641 0.012336 0.038855 0.002578 0.011651 0.008461 0.013522 -0.000170 -0.013852 -0.003834 0.017686 1.708610 2.138206 -0.070814 0.144269 1.516631 0.083566 1.470992 -0.000063 5 H 9.940856 -4.372163 12.236394 0.111466 1.201964 0.90849418E+01 0.91710078E+02 1.834262 1.739638 -1.136937 2.336218 0.997007 3.580265 10.034458 0.485718 1.249185 -0.716023 0.000281 0.052715 0.011596 0.053976 -0.003962 -0.012044 0.010334 -0.026930 0.001024 -0.020672 -0.000998 0.021670 1.845690 1.578626 0.152160 -0.065795 2.430658 0.159046 1.527785 -0.000075 6 H 4.940144 2.583007 10.205242 0.124055 1.129346 0.81386290E+01 0.79835198E+02 1.763904 1.651476 -0.918412 2.453070 0.998902 3.349984 9.220041 0.496865 1.256680 -0.715792 0.013687 -0.033138 -0.033088 0.048788 0.001552 -0.012196 0.008947 -0.028618 -0.021246 -0.022518 0.001600 0.020917 1.797579 1.560769 -0.171912 -0.378444 1.742914 0.394013 2.089054 0.000035 7 H 3.559952 1.966791 12.123482 0.125702 1.104261 0.78247045E+01 0.77098193E+02 1.818989 1.677158 -1.124010 2.348450 0.996624 3.658977 10.575022 0.461125 1.348067 -0.693364 -0.009228 -0.039550 0.002494 0.040689 0.004077 -0.014569 0.009773 -0.021024 0.006963 -0.023216 0.005718 0.017497 1.895101 1.581407 0.366519 -0.141576 2.558909 -0.351148 1.544987 0.000126 8 H 8.576683 -0.587714 1.706371 0.131831 1.047396 0.77068186E+01 0.76115876E+02 1.807921 1.696750 -1.278688 2.280137 0.993675 3.764851 11.115002 0.442705 1.400850 -0.682526 -0.000252 -0.025409 0.024117 0.035033 0.000426 -0.006317 -0.006598 -0.003595 0.013712 -0.008639 -0.002503 0.011142 1.888902 1.629539 -0.151860 0.201332 1.901638 -0.473741 2.135530 -0.000001 9 H 8.582425 0.973674 1.507189 0.129433 1.139514 0.88695674E+01 0.88781782E+02 1.785688 1.727797 -0.759231 2.527418 0.999210 3.340703 9.248886 0.484809 1.262159 -0.715936 0.001520 0.028984 0.017820 0.034058 0.003660 -0.004645 0.007327 -0.011789 -0.004803 -0.011367 0.000352 0.011014 1.809078 1.617064 0.092232 0.085213 1.953278 0.334196 1.856893 -0.000054 10 H 0.988560 8.328781 0.834790 0.112805 1.016940 0.71905336E+01 0.68867944E+02 1.677147 1.571952 -0.958184 2.422071 0.998146 3.484592 9.697172 0.496251 1.288691 -0.706310 0.012514 -0.029511 0.013153 0.034648 0.004967 0.009114 -0.007602 -0.002165 -0.032669 -0.018398 0.007864 0.010534 1.725802 1.702553 -0.378946 0.203186 2.048393 -0.285578 1.426461 -0.000020 11 H -1.125836 1.971757 12.604311 0.119568 1.044468 0.76466335E+01 0.73190918E+02 1.617018 1.555268 -0.794483 2.506971 0.999631 3.192199 8.428659 0.539446 1.186236 -0.732717 -0.014750 -0.034259 0.000721 0.037306 0.004954 0.009510 -0.004786 -0.008074 -0.040591 -0.019292 0.006133 0.013159 1.620480 1.662723 0.267683 0.062766 1.910593 0.004339 1.288124 -0.000050 12 H 3.582811 -2.252440 10.806595 0.113641 1.049776 0.74151958E+01 0.71086124E+02 1.674394 1.566773 -0.874147 2.461957 0.999094 3.373440 9.187237 0.514663 1.241425 -0.717772 0.014251 -0.017505 -0.031337 0.038621 -0.001949 -0.008198 0.010225 0.018243 0.012127 -0.016466 0.000007 0.016459 1.733433 1.465360 -0.056060 -0.115799 1.674939 0.427034 2.060000 0.000192 13 H 5.102761 -1.079835 12.084153 0.119331 1.134633 0.83838922E+01 0.81971067E+02 1.696739 1.618651 -1.009283 2.401167 0.998417 3.268621 8.672522 0.534563 1.171905 -0.736244 0.036808 -0.001635 -0.012335 0.038854 -0.002579 -0.011649 0.008462 0.013520 -0.000174 -0.013852 -0.003832 0.017684 1.708645 2.138249 0.070813 -0.144277 1.516662 0.083569 1.471023 -0.000063 14 H 4.213976 5.243723 6.793768 0.111426 1.202011 0.90853355E+01 0.91714620E+02 1.834277 1.739650 -1.136938 2.336217 0.997007 3.580324 10.034502 0.485730 1.249148 -0.716032 0.000293 -0.052719 -0.011602 0.053981 0.003962 0.012047 0.010336 -0.026949 0.001023 -0.020682 -0.000996 0.021677 1.845705 1.578633 -0.152145 0.065800 2.430693 0.159045 1.527791 -0.000075 15 H -0.786856 -1.711446 8.824921 0.124074 1.129356 0.81387461E+01 0.79836882E+02 1.763936 1.651505 -0.918441 2.453064 0.998902 3.350003 9.220218 0.496852 1.256705 -0.715786 0.013681 0.033132 0.033085 0.048781 -0.001549 0.012192 0.008946 -0.028623 -0.021237 -0.022513 0.001595 0.020918 1.797613 1.560808 0.171925 0.378463 1.742943 0.394019 2.089088 0.000035 16 H 9.286845 -1.095231 6.906680 0.125692 1.104269 0.78248011E+01 0.77099607E+02 1.819017 1.677185 -1.123973 2.348462 0.996625 3.659054 10.575377 0.461113 1.348093 -0.693358 -0.009223 0.039553 -0.002500 0.040691 -0.004076 0.014569 0.009774 -0.021022 0.006954 -0.023216 0.005718 0.017498 1.895131 1.581421 -0.366511 0.141576 2.558958 -0.351157 1.545013 0.000126 17 H 2.849831 7.700607 4.637016 0.131846 1.047416 0.77070528E+01 0.76119316E+02 1.807995 1.696814 -1.278805 2.280083 0.993670 3.764973 11.115706 0.442678 1.400913 -0.682513 -0.000256 0.025404 -0.024116 0.035029 -0.000418 0.006320 -0.006593 -0.003589 0.013708 -0.008642 -0.002494 0.011137 1.888983 1.629611 0.151877 -0.201353 1.901707 -0.473768 2.135630 -0.000000 18 H 2.855543 6.139219 4.836199 0.129438 1.139458 0.88690101E+01 0.88774699E+02 1.785626 1.727740 -0.759045 2.527504 0.999213 3.340592 9.248463 0.484819 1.262155 -0.715937 0.001508 -0.028988 -0.017817 0.034059 -0.003657 0.004646 0.007327 -0.011785 -0.004788 -0.011365 0.000353 0.011012 1.809014 1.617008 -0.092215 -0.085201 1.953215 0.334177 1.856817 -0.000055 19 H 6.715437 -1.215887 5.508598 0.112795 1.016946 0.71906002E+01 0.68868755E+02 1.677157 1.571963 -0.958355 2.421999 0.998142 3.484605 9.697227 0.496247 1.288697 -0.706309 0.012511 0.029509 -0.013154 0.034646 -0.004966 -0.009119 -0.007602 -0.002170 -0.032672 -0.018401 0.007868 0.010534 1.725814 1.702575 0.378951 -0.203188 2.048396 -0.285574 1.426470 -0.000020 20 H 4.601052 -1.100196 6.425852 0.119553 1.044456 0.76464861E+01 0.73189007E+02 1.616994 1.555244 -0.794393 2.507008 0.999632 3.192174 8.428509 0.539456 1.186223 -0.732720 -0.014744 0.034265 -0.000721 0.037310 -0.004956 -0.009509 -0.004788 -0.008072 -0.040601 -0.019295 0.006134 0.013161 1.620456 1.662692 -0.267677 -0.062767 1.910567 0.004341 1.288107 -0.000050 21 H 7.871151 0.868227 4.463207 0.113658 1.049759 0.74150750E+01 0.71084910E+02 1.674401 1.566780 -0.874088 2.461993 0.999094 3.373411 9.187253 0.514651 1.241457 -0.717765 -0.014257 -0.017506 -0.031334 0.038620 0.001945 0.008196 0.010223 0.018242 0.012128 -0.016464 0.000009 0.016455 1.733442 1.465369 0.056063 0.115806 1.674949 0.427036 2.060008 0.000192 22 H 6.351237 2.040831 5.740766 0.119334 1.134613 0.83836760E+01 0.81968176E+02 1.696696 1.618612 -1.009227 2.401189 0.998416 3.268577 8.672278 0.534580 1.171878 -0.736250 -0.036808 -0.001641 -0.012336 0.038854 0.002578 0.011651 0.008460 0.013522 -0.000170 -0.013852 -0.003834 0.017686 1.708601 2.138194 -0.070813 0.144268 1.516624 0.083565 1.470985 -0.000063 23 H -4.213803 8.364390 0.450381 0.111466 1.201964 0.90849461E+01 0.91710131E+02 1.834263 1.739638 -1.136938 2.336217 0.997007 3.580266 10.034461 0.485718 1.249184 -0.716023 -0.000281 -0.052715 -0.011596 0.053976 -0.003962 -0.012044 0.010334 -0.026930 0.001024 -0.020672 -0.000998 0.021670 1.845690 1.578626 0.152160 -0.065795 2.430659 0.159046 1.527785 -0.000075 24 H 0.786909 1.409220 2.481533 0.124054 1.129346 0.81386277E+01 0.79835176E+02 1.763903 1.651476 -0.918411 2.453071 0.998902 3.349984 9.220038 0.496865 1.256680 -0.715792 -0.013687 0.033138 0.033088 0.048788 0.001552 -0.012196 0.008947 -0.028618 -0.021246 -0.022518 0.001600 0.020917 1.797578 1.560768 -0.171912 -0.378444 1.742913 0.394013 2.089054 0.000035 25 H 2.167101 2.025436 0.563293 0.125702 1.104262 0.78247051E+01 0.77098198E+02 1.818989 1.677158 -1.124011 2.348449 0.996624 3.658977 10.575021 0.461125 1.348067 -0.693364 0.009227 0.039550 -0.002494 0.040689 0.004077 -0.014569 0.009773 -0.021024 0.006963 -0.023215 0.005718 0.017497 1.895101 1.581407 0.366519 -0.141576 2.558909 -0.351148 1.544987 0.000126 26 H -2.849630 4.579941 10.980404 0.131831 1.047396 0.77068176E+01 0.76115866E+02 1.807921 1.696750 -1.278689 2.280137 0.993675 3.764851 11.115003 0.442705 1.400850 -0.682526 0.000252 0.025409 -0.024116 0.035033 0.000426 -0.006317 -0.006598 -0.003595 0.013711 -0.008639 -0.002503 0.011142 1.888902 1.629539 -0.151860 0.201332 1.901638 -0.473741 2.135530 -0.000001 27 H -2.855372 3.018553 11.179586 0.129434 1.139513 0.88695525E+01 0.88781592E+02 1.785686 1.727795 -0.759231 2.527418 0.999210 3.340701 9.248877 0.484809 1.262159 -0.715936 -0.001520 -0.028984 -0.017820 0.034058 0.003660 -0.004645 0.007327 -0.011789 -0.004803 -0.011367 0.000352 0.011014 1.809076 1.617062 0.092232 0.085212 1.953276 0.334196 1.856891 -0.000055 28 H 4.738493 -4.336554 11.851985 0.112807 1.016937 0.71905140E+01 0.68867712E+02 1.677144 1.571950 -0.958183 2.422072 0.998146 3.484588 9.697159 0.496251 1.288691 -0.706310 -0.012514 0.029511 -0.013153 0.034648 0.004967 0.009114 -0.007602 -0.002165 -0.032669 -0.018398 0.007864 0.010534 1.725799 1.702550 -0.378945 0.203185 2.048389 -0.285577 1.426459 -0.000020 29 H 6.852889 2.020470 0.082464 0.119569 1.044471 0.76466594E+01 0.73191218E+02 1.617020 1.555269 -0.794484 2.506970 0.999631 3.192203 8.428669 0.539446 1.186235 -0.732717 0.014750 0.034259 -0.000721 0.037306 0.004954 0.009510 -0.004786 -0.008074 -0.040591 -0.019292 0.006133 0.013159 1.620482 1.662725 0.267684 0.062766 1.910596 0.004339 1.288125 -0.000050 30 H 2.144242 6.244667 1.880180 0.113644 1.049772 0.74151653E+01 0.71085756E+02 1.674390 1.566769 -0.874143 2.461959 0.999094 3.373433 9.187212 0.514664 1.241425 -0.717772 -0.014251 0.017505 0.031337 0.038621 -0.001949 -0.008198 0.010225 0.018243 0.012127 -0.016466 0.000007 0.016459 1.733428 1.465356 -0.056060 -0.115798 1.674934 0.427032 2.059994 0.000192 31 H 0.624292 5.072062 0.602622 0.119333 1.134630 0.83838633E+01 0.81970712E+02 1.696735 1.618648 -1.009280 2.401168 0.998417 3.268617 8.672507 0.534564 1.171904 -0.736244 -0.036808 0.001635 0.012335 0.038854 -0.002579 -0.011649 0.008462 0.013519 -0.000174 -0.013852 -0.003832 0.017684 1.708641 2.138244 0.070813 -0.144277 1.516659 0.083569 1.471020 -0.000063 32 H 1.513077 -1.251496 5.893007 0.111426 1.202012 0.90853395E+01 0.91714676E+02 1.834278 1.739650 -1.136939 2.336216 0.997007 3.580325 10.034508 0.485729 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29.970802 0.40509570E+03 0.94117945E+04 8.545223 6.751135 -0.281503 1.918219 0.996189 28.863146 84.074621 0.624833 0.421917 -1.054547 0.010006 -0.009917 -0.071248 0.072628 0.002392 -0.044544 0.014367 -0.019529 0.033362 -0.050622 0.003806 0.046816 10.048582 13.754719 -0.381583 -0.383734 6.221537 -0.233956 10.169492 0.000592 47 C 7.001773 0.064866 0.561263 0.106853 31.522114 0.39875009E+03 0.91242188E+04 8.753811 6.696840 0.022688 2.022648 0.999344 25.910398 72.187346 0.634660 0.421765 -1.066623 0.030595 -0.002662 0.002848 0.030842 -0.000501 0.039077 -0.000114 0.067136 -0.025725 -0.030827 -0.029269 0.060096 10.268065 16.528989 -0.291603 2.936720 8.727555 -0.969763 5.547652 0.000154 48 C 0.591115 9.099583 0.499859 -0.145514 32.944517 0.44013703E+03 0.10397814E+05 8.963573 7.042452 0.111482 2.007508 0.999476 29.645489 85.925812 0.613565 0.422563 -1.058445 -0.035026 -0.001918 -0.019699 0.040232 -0.014078 0.006832 -0.021187 -0.010251 -0.039559 -0.025361 -0.006505 0.031865 10.056681 14.831691 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0.252844 2.096179 0.999394 26.341816 74.687605 0.647952 0.429641 -1.049694 0.012622 0.035429 0.033837 0.050591 0.007980 -0.013710 0.009639 -0.018478 -0.051254 -0.028176 0.006780 0.021396 8.185704 7.226713 -1.836453 3.195817 9.201721 -0.603761 8.128679 0.003020 55 C 10.348616 -2.296876 8.176880 -0.042060 28.150685 0.38829886E+03 0.89199642E+04 8.100917 6.612153 0.139997 2.019858 0.999808 28.746993 83.063403 0.631478 0.422232 -1.055128 0.014540 -0.067387 0.019934 0.071762 0.003310 0.011057 0.020952 -0.072952 -0.040823 -0.035973 -0.014741 0.050714 8.877350 7.249879 -0.817703 4.018079 8.956655 0.069436 10.425516 0.001603 56 C 9.589221 -1.948530 7.117661 -0.115741 29.617041 0.41395597E+03 0.96559240E+04 8.447661 6.867631 0.176742 2.041211 0.998321 29.097595 84.528222 0.614576 0.427259 -1.052748 -0.016710 -0.030160 -0.039321 0.052297 0.005327 0.035563 0.021281 -0.090475 -0.007909 -0.064737 0.006787 0.057950 9.368982 7.631436 -2.033425 3.477134 11.514362 -1.660913 8.961148 0.001586 57 C 2.698635 6.988695 5.279094 -0.170505 29.971391 0.40510447E+03 0.94120225E+04 8.545202 6.751099 -0.281517 1.918212 0.996189 28.863424 84.074761 0.624852 0.421904 -1.054559 0.010059 0.009910 0.071244 0.072630 -0.002420 0.044561 0.014380 -0.019476 0.033288 -0.050635 0.003811 0.046824 10.048580 13.754838 0.381604 0.383747 6.221508 -0.233983 10.169394 0.000592 58 C 1.274919 7.048028 5.782125 0.106890 31.521781 0.39874277E+03 0.91240115E+04 8.753747 6.696773 0.022712 2.022654 0.999344 25.910222 72.186748 0.634663 0.421764 -1.066623 0.030626 0.002669 -0.002856 0.030875 0.000507 -0.039076 -0.000112 0.067126 -0.025773 -0.030839 -0.029255 0.060094 10.268015 16.528951 0.291666 -2.936759 8.727470 -0.969739 5.547624 0.000154 59 C 6.317980 -1.986690 5.843529 -0.145528 32.945673 0.44015513E+03 0.10398383E+05 8.963891 7.042687 0.111517 2.007516 0.999476 29.646166 85.929300 0.613541 0.422574 -1.058435 -0.035024 0.001944 0.019684 0.040224 0.014124 -0.006830 -0.021197 -0.010284 -0.039449 -0.025346 -0.006556 0.031902 10.057054 14.832329 -0.346257 -3.040105 9.555877 -0.976965 5.782956 0.000033 60 C 5.050037 -1.914964 6.396672 -0.150724 32.218058 0.42613729E+03 0.99617150E+04 8.749833 6.862930 0.145353 2.015755 0.999697 29.383415 84.046599 0.632151 0.414477 -1.066169 0.033163 0.002777 -0.021602 0.039676 -0.019210 0.001355 0.003100 -0.023182 -0.066471 -0.022866 -0.010723 0.033589 9.837750 14.647772 1.335026 -3.319531 9.107122 -1.168927 5.758355 -0.000037 61 C -0.972408 0.474704 4.771369 0.554802 24.226376 0.26819138E+03 0.56573643E+04 7.770115 5.816787 -0.061533 2.021949 0.999631 23.224289 65.848207 0.613739 0.473100 -1.018127 0.026068 -0.036059 -0.045854 0.063893 0.007573 0.010695 -0.068062 -0.063829 0.116858 -0.060793 -0.034325 0.095118 9.369977 10.225997 -2.336067 -2.431414 8.999680 4.237444 8.884253 0.000074 62 C -1.947122 1.288303 5.570509 -0.021007 37.708799 0.44413020E+03 0.10428730E+05 9.781971 7.009865 -0.055431 1.984458 0.999378 27.417056 77.101989 0.628702 0.414897 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0.71660429E+04 7.431570 6.108603 0.252840 2.096174 0.999393 26.342627 74.689997 0.647955 0.429634 -1.049700 -0.012645 0.035456 0.033835 0.050615 -0.007956 0.013738 0.009639 -0.018395 -0.051208 -0.028177 0.006837 0.021341 8.185878 7.226887 1.836561 -3.195907 9.201811 -0.603767 8.128935 0.003020 66 C 1.105319 0.823790 1.833493 -0.042060 28.150469 0.38829477E+03 0.89198451E+04 8.100888 6.612136 0.139882 2.019820 0.999808 28.746842 83.062804 0.631476 0.422234 -1.055127 -0.014523 -0.067341 0.019940 0.071717 -0.003316 -0.011067 0.020974 -0.072939 -0.040704 -0.035981 -0.014727 0.050709 8.877311 7.249809 0.817769 -4.018025 8.956610 0.069465 10.425515 0.001604 67 C 1.864711 1.172137 0.774274 -0.115764 29.616414 0.41394523E+03 0.96555730E+04 8.447412 6.867442 0.176886 2.041258 0.998323 29.097205 84.525562 0.614600 0.427246 -1.052760 0.016716 -0.030160 -0.039319 0.052298 -0.005361 -0.035561 0.021282 -0.090483 -0.007905 -0.064735 0.006770 0.057965 9.368691 7.631206 2.033448 -3.477004 11.513980 -1.660816 8.960887 0.001587 68 C -2.698442 3.868028 11.622481 -0.170464 29.970836 0.40509622E+03 0.94118096E+04 8.545230 6.751139 -0.281503 1.918219 0.996189 28.863162 84.074679 0.624833 0.421917 -1.054547 -0.010006 0.009917 0.071248 0.072628 0.002392 -0.044544 0.014367 -0.019529 0.033362 -0.050622 0.003806 0.046816 10.048592 13.754734 -0.381584 -0.383735 6.221540 -0.233958 10.169501 0.000592 69 C -1.274720 3.927361 12.125512 0.106860 31.522019 0.39874864E+03 0.91241772E+04 8.753793 6.696827 0.022690 2.022650 0.999344 25.910350 72.187175 0.634660 0.421765 -1.066623 -0.030595 0.002662 -0.002848 0.030842 -0.000501 0.039077 -0.000114 0.067136 -0.025726 -0.030827 -0.029269 0.060096 10.268043 16.528948 -0.291604 2.936713 8.727539 -0.969762 5.547641 0.000154 70 C 5.135938 -5.107356 12.186916 -0.145516 32.944623 0.44013889E+03 0.10397869E+05 8.963593 7.042468 0.111480 2.007506 0.999476 29.645546 85.926029 0.613564 0.422563 -1.058445 0.035026 0.001917 0.019699 0.040231 -0.014078 0.006832 -0.021187 -0.010251 -0.039558 -0.025361 -0.006505 0.031865 10.056704 14.831728 0.346285 3.039959 9.555615 -0.976958 5.782770 0.000033 71 C 6.403888 1.205702 0.053284 -0.150735 32.218460 0.42614649E+03 0.99619828E+04 8.749896 6.863000 0.145291 2.015737 0.999696 29.383687 84.047568 0.632148 0.414477 -1.066169 -0.033170 0.002754 -0.021596 0.039676 0.019194 -0.001341 0.003090 -0.023161 -0.066442 -0.022848 -0.010716 0.033565 9.837798 14.647812 -1.334998 3.319512 9.107202 -1.168950 5.758381 -0.000037 72 C 4.754588 6.638190 1.572018 0.554791 24.226340 0.26819185E+03 0.56573751E+04 7.770076 5.816770 -0.061510 2.021948 0.999631 23.224466 65.848653 0.613744 0.473096 -1.018129 0.026050 0.036034 0.045848 0.063868 -0.007560 -0.010696 -0.068065 -0.063843 0.116874 -0.060790 -0.034336 0.095126 9.369907 10.225999 2.336041 2.431413 8.999549 4.237357 8.884173 0.000074 73 C 3.779849 5.824590 0.772878 -0.021044 37.709058 0.44413764E+03 0.10428928E+05 9.781922 7.009858 -0.055339 1.984480 0.999377 27.417371 77.102457 0.628712 0.414889 -1.072192 -0.030895 -0.029318 -0.023881 0.048829 -0.009795 0.000042 -0.002185 -0.003806 -0.005150 -0.009365 -0.001702 0.011068 12.309982 12.686702 4.541431 3.162934 12.131157 6.526369 12.112087 0.001963 74 C 2.434018 5.789851 1.122653 -0.126910 33.667902 0.43422484E+03 0.10214448E+05 9.069015 6.964621 0.117089 2.002974 0.999687 29.523213 85.141683 0.621576 0.418901 -1.061693 0.000192 -0.014547 -0.021238 0.025743 -0.013263 -0.019551 0.009806 -0.009146 0.040125 -0.024681 -0.006436 0.031116 10.544607 11.744166 3.429670 1.991155 9.871256 4.501738 10.018398 0.000483 75 C 1.521131 5.088804 0.358909 -0.113480 33.332463 0.42071848E+03 0.98231260E+04 9.030702 6.870015 0.132187 2.013037 0.999715 29.200711 84.017003 0.623581 0.420683 -1.060106 0.022084 0.005553 -0.001904 0.022851 -0.012959 -0.019247 -0.011846 0.015098 -0.035095 -0.031537 0.006158 0.025380 10.594994 10.286950 2.914647 1.837309 10.810014 5.495882 10.688017 0.000131 76 C 1.498405 -2.141322 5.620749 0.081537 24.441609 0.32568133E+03 0.71655616E+04 7.431422 6.108485 0.252841 2.096178 0.999394 26.341826 74.687633 0.647953 0.429641 -1.049694 -0.012622 -0.035429 -0.033837 0.050591 0.007979 -0.013710 0.009640 -0.018478 -0.051254 -0.028176 0.006779 0.021397 8.185704 7.226713 -1.836453 3.195817 9.201721 -0.603762 8.128678 0.003020 77 C -4.621563 6.289103 4.509895 -0.042059 28.150686 0.38829888E+03 0.89199650E+04 8.100919 6.612155 0.139994 2.019857 0.999808 28.746996 83.063427 0.631478 0.422232 -1.055128 -0.014540 0.067387 -0.019934 0.071762 0.003310 0.011057 0.020952 -0.072952 -0.040823 -0.035972 -0.014741 0.050713 8.877352 7.249881 -0.817704 4.018080 8.956657 0.069434 10.425518 0.001604 78 C -3.862168 5.940757 5.569114 -0.115741 29.617040 0.41395585E+03 0.96559203E+04 8.447660 6.867629 0.176743 2.041212 0.998321 29.097593 84.528203 0.614576 0.427259 -1.052748 0.016710 0.030160 0.039321 0.052297 0.005327 0.035563 0.021281 -0.090475 -0.007909 -0.064737 0.006787 0.057950 9.368981 7.631435 -2.033427 3.477133 11.514362 -1.660915 8.961145 0.001586 79 C 3.028418 -2.996468 7.407681 -0.170505 29.971413 0.40510480E+03 0.94120320E+04 8.545206 6.751102 -0.281517 1.918212 0.996189 28.863434 84.074794 0.624852 0.421904 -1.054559 -0.010059 -0.009910 -0.071244 0.072630 -0.002420 0.044561 0.014380 -0.019476 0.033288 -0.050635 0.003811 0.046824 10.048585 13.754847 0.381605 0.383748 6.221510 -0.233984 10.169399 0.000592 80 C 4.452134 -3.055801 6.904650 0.106897 31.521684 0.39874132E+03 0.91239697E+04 8.753729 6.696760 0.022714 2.022656 0.999344 25.910173 72.186571 0.634664 0.421764 -1.066623 -0.030626 -0.002669 0.002856 0.030874 0.000507 -0.039076 -0.000112 0.067125 -0.025773 -0.030839 -0.029255 0.060093 10.267992 16.528908 0.291666 -2.936751 8.727454 -0.969737 5.547613 0.000154 81 C -0.590927 5.978917 6.843246 -0.145530 32.945768 0.44015682E+03 0.10398433E+05 8.963909 7.042702 0.111515 2.007515 0.999476 29.646216 85.929489 0.613540 0.422574 -1.058435 0.035024 -0.001944 -0.019684 0.040224 0.014124 -0.006830 -0.021197 -0.010284 -0.039448 -0.025346 -0.006557 0.031902 10.057074 14.832361 -0.346261 -3.040111 9.555895 -0.976966 5.782966 0.000033 82 C 0.677016 5.907191 6.290103 -0.150717 32.217914 0.42613495E+03 0.99616455E+04 8.749802 6.862907 0.145359 2.015758 0.999697 29.383338 84.046287 0.632152 0.414477 -1.066169 -0.033163 -0.002776 0.021602 0.039676 -0.019210 0.001354 0.003100 -0.023182 -0.066472 -0.022866 -0.010723 0.033589 9.837713 14.647710 1.335015 -3.319516 9.107094 -1.168922 5.758335 -0.000037 83 N 4.851284 4.525611 10.881574 -0.299575 39.205355 0.57819237E+03 0.14383555E+05 9.696227 7.775380 -0.081791 1.964624 0.999119 29.909365 84.281898 0.627928 0.392105 -1.096407 -0.073040 -0.095806 0.077361 0.143172 -0.019463 -0.005702 0.059759 -0.056318 -0.037061 -0.054492 -0.024357 0.078849 11.404040 9.505038 2.891458 -5.554037 11.101753 -3.050863 13.605329 0.032765 84 N 3.623544 3.968413 12.613699 0.086458 27.222569 0.33462049E+03 0.72261690E+04 7.589857 5.852611 0.152290 2.144359 0.999043 22.684938 58.643801 0.738877 0.383865 -1.107481 -0.036682 -0.020725 0.010448 0.043408 0.009691 -0.092074 0.015649 -0.055371 0.059737 -0.107662 0.019377 0.088285 8.989092 9.988321 0.838333 -5.581979 6.965330 -0.397738 10.013625 0.002580 85 N 10.578138 -3.654051 8.148589 -0.299634 39.206644 0.57821546E+03 0.14384269E+05 9.696418 7.775517 -0.081839 1.964607 0.999118 29.909949 84.283899 0.627925 0.392103 -1.096409 -0.073010 0.095805 -0.077333 0.143141 0.019462 0.005691 0.059762 -0.056297 -0.036989 -0.054490 -0.024351 0.078841 11.404284 9.505234 -2.891537 5.554150 11.102112 -3.051039 13.605506 0.032765 86 N 9.350392 -3.096853 6.416463 0.086426 27.223339 0.33463154E+03 0.72264810E+04 7.590047 5.852744 0.152215 2.144331 0.999043 22.685341 58.645501 0.738861 0.383869 -1.107476 -0.036723 0.020732 -0.010448 0.043446 -0.009694 0.092072 0.015652 -0.055324 0.059701 -0.107646 0.019361 0.088285 8.989338 9.988703 -0.838347 5.582178 6.965502 -0.397808 10.013809 0.002579 87 N 0.875769 -0.533384 1.805201 -0.299577 39.205544 0.57819565E+03 0.14383656E+05 9.696252 7.775397 -0.081786 1.964623 0.999119 29.909464 84.282226 0.627928 0.392104 -1.096408 0.073040 0.095807 -0.077362 0.143174 -0.019463 -0.005702 0.059760 -0.056317 -0.037062 -0.054493 -0.024356 0.078849 11.404073 9.505066 2.891470 -5.554058 11.101783 -3.050878 13.605371 0.032762 88 N 2.103509 0.023814 0.073076 0.086458 27.222578 0.33462055E+03 0.72261705E+04 7.589858 5.852611 0.152290 2.144359 0.999043 22.684941 58.643809 0.738878 0.383865 -1.107481 0.036682 0.020725 -0.010448 0.043408 0.009691 -0.092075 0.015649 -0.055372 0.059737 -0.107662 0.019377 0.088285 8.989094 9.988324 0.838334 -5.581981 6.965331 -0.397740 10.013628 0.002579 89 N -4.851085 7.646278 4.538186 -0.299637 39.206811 0.57821834E+03 0.14384358E+05 9.696439 7.775532 -0.081833 1.964607 0.999118 29.910038 84.284185 0.627925 0.392103 -1.096409 0.073011 -0.095806 0.077334 0.143143 0.019462 0.005690 0.059763 -0.056296 -0.036990 -0.054491 -0.024350 0.078841 11.404312 9.505257 -2.891548 5.554167 11.102137 -3.051052 13.605541 0.032762 90 N -3.623339 7.089080 6.270312 0.086426 27.223346 0.33463158E+03 0.72264819E+04 7.590048 5.852744 0.152216 2.144331 0.999043 22.685343 58.645503 0.738861 0.383869 -1.107476 0.036723 -0.020732 0.010448 0.043446 -0.009694 0.092072 0.015653 -0.055324 0.059702 -0.107646 0.019361 0.088285 8.989339 9.988704 -0.838348 5.582179 6.965503 -0.397809 10.013811 0.002580 91 O -4.229495 4.357731 8.714546 -0.558162 38.694005 0.59272523E+03 0.14592715E+05 9.105549 7.534710 0.325640 2.154533 0.995632 27.818002 73.868251 0.692648 0.359179 -1.139466 -0.028230 -0.018429 -0.010699 0.035370 0.009590 0.005804 0.031896 -0.085778 0.025933 -0.048384 -0.011624 0.060008 10.563981 7.796792 -0.757529 -0.756490 11.375663 5.101024 12.519489 0.050306 92 O 5.484543 3.376700 7.749843 -0.567148 29.010558 0.46558179E+03 0.10799949E+05 7.381666 6.619057 0.653195 2.249709 0.997185 27.657472 71.479786 0.748261 0.352880 -1.143575 0.017949 0.008244 0.008776 0.021614 0.001203 0.011452 -0.087014 0.070244 -0.019117 -0.107586 0.036854 0.070732 7.765852 10.927415 -0.601788 -0.524684 6.313328 0.458221 6.056813 0.012530 93 O 1.497384 -3.486170 10.315617 -0.558151 38.693700 0.59272073E+03 0.14592583E+05 9.105512 7.534695 0.325622 2.154526 0.995632 27.817970 73.868225 0.692646 0.359180 -1.139464 -0.028241 0.018433 0.010707 0.035383 -0.009593 -0.005808 0.031896 -0.085786 0.025928 -0.048388 -0.011624 0.060012 10.563908 7.796760 0.757497 0.756482 11.375516 5.100952 12.519447 0.050304 94 O -0.242448 -2.505139 11.280319 -0.567141 29.011478 0.46560023E+03 0.10800498E+05 7.381874 6.619236 0.653195 2.249701 0.997185 27.657691 71.481066 0.748241 0.352886 -1.143569 0.017963 -0.008250 -0.008781 0.021629 -0.001209 -0.011452 -0.087012 0.070241 -0.019127 -0.107585 0.036857 0.070728 7.766075 10.927756 0.601761 0.524671 6.313486 0.458255 6.056983 0.012529 95 O 9.956548 -0.365504 3.972229 -0.558163 38.694111 0.59272714E+03 0.14592773E+05 9.105564 7.534720 0.325641 2.154532 0.995632 27.818050 73.868403 0.692648 0.359179 -1.139466 0.028230 0.018428 0.010699 0.035370 0.009591 0.005805 0.031896 -0.085779 0.025935 -0.048385 -0.011623 0.060009 10.564000 7.796805 -0.757533 -0.756493 11.375683 5.101036 12.519512 0.050303 96 O 0.242510 0.615527 4.936932 -0.567148 29.010573 0.46558211E+03 0.10799958E+05 7.381668 6.619059 0.653193 2.249708 0.997185 27.657481 71.479817 0.748260 0.352880 -1.143575 -0.017949 -0.008244 -0.008776 0.021614 0.001203 0.011452 -0.087014 0.070245 -0.019116 -0.107586 0.036854 0.070732 7.765855 10.927418 -0.601789 -0.524685 6.313330 0.458221 6.056815 0.012529 97 O 4.229669 7.478397 2.371158 -0.558152 38.693811 0.59272273E+03 0.14592645E+05 9.105528 7.534706 0.325623 2.154526 0.995632 27.818020 73.868386 0.692646 0.359180 -1.139464 0.028241 -0.018432 -0.010707 0.035383 -0.009594 -0.005808 0.031896 -0.085787 0.025929 -0.048389 -0.011623 0.060012 10.563928 7.796774 0.757501 0.756486 11.375537 5.100964 12.519471 0.050301 98 O 5.969501 6.497366 1.406456 -0.567141 29.011486 0.46560039E+03 0.10800502E+05 7.381875 6.619237 0.653193 2.249700 0.997185 27.657699 71.481088 0.748241 0.352885 -1.143569 -0.017963 0.008251 0.008781 0.021629 -0.001209 -0.011452 -0.087012 0.070242 -0.019127 -0.107585 0.036857 0.070728 7.766076 10.927757 0.601761 0.524671 6.313486 0.458255 6.056983 0.012529 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.995705 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 51338 The rms potential error without charges in kcal/mol is= 3.26483 The rms potential error with partial charges in kcal/mol is= 0.85858 The RRMSE value at monopole order= 0.26298 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88379 The RRMSE value at monopole order with cloud penetration is= 0.27070 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57109 The RRMSE value at dipole order= 0.17492 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58927 The RRMSE value at dipole order with cloud penetration= 0.18049 ****************************************************** 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.