300 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.727200 0.000000 0.000000 }, { 7.863596 22.203646 0.000000 }, { 7.863596 7.948621 20.732132 }] Mg 10.440970 14.921452 10.259710 1.458268 Mg 10.440973 0.154681 0.106356 1.458686 Mg 21.013419 29.997586 20.625776 1.458671 Mg 21.013422 15.230815 10.472422 1.457928 H 21.821486 16.254837 5.112544 0.124879 H 7.413798 15.957563 6.972216 0.120447 H 9.771306 13.500607 4.907296 0.125565 H 8.426631 13.790261 3.039331 0.126308 H 7.635552 17.399595 2.834082 0.134611 H 22.677046 19.598650 2.419440 0.124798 H 19.193471 18.197299 1.034533 0.114220 H 19.833569 16.049280 1.588081 0.114120 H 5.705825 12.786314 3.362752 0.129059 H 5.386564 10.967259 2.023456 0.110004 H 13.920139 21.085278 19.535888 0.112853 H 6.424558 15.046281 0.153418 0.136223 H 13.957886 21.024942 5.253522 0.124939 H 15.277398 21.322217 3.393850 0.120667 H 17.634904 23.779173 5.458770 0.124603 H 16.290229 23.489519 7.326735 0.126585 H 15.499151 19.880184 7.531984 0.134814 H 14.813446 17.681130 7.946626 0.125441 H 11.329870 19.082480 9.331533 0.113929 H 11.969967 21.230500 8.777985 0.114237 H 13.569423 24.493465 7.003314 0.129062 H 5.386564 4.108875 8.342610 0.109237 H 13.920139 24.143122 11.562310 0.112358 H 14.288156 22.233499 10.212648 0.136915 H 13.957886 12.432013 17.750851 0.124909 H 15.277398 10.802008 18.694163 0.120656 H 17.634904 13.609638 20.249073 0.124606 H 16.290229 15.250114 19.309908 0.126587 H 15.499151 14.149664 15.866301 0.134831 H 14.813446 13.749594 13.664548 0.125430 H 11.329870 15.544383 14.477248 0.113901 H 11.969967 15.796484 16.681073 0.114245 H 13.569423 15.307527 20.363100 0.129083 H 5.386564 9.260641 0.850017 0.109243 H 13.920139 19.438964 18.403914 0.112353 H 14.288156 17.495128 17.104009 0.136932 H 21.821486 10.592741 13.347347 0.125200 H 7.413798 12.222746 12.404035 0.120459 H 9.771306 9.415116 10.849125 0.125476 H 8.426631 7.774640 11.788290 0.126498 H 7.635552 8.875090 15.231897 0.134479 H 22.677046 9.275161 17.433650 0.124725 H 19.193471 7.480371 16.620950 0.114170 H 19.833569 7.228270 14.417125 0.114116 H 5.705825 7.717227 10.735098 0.128960 H 5.386564 5.815493 9.516049 0.109945 H 13.920139 25.789436 12.694284 0.112812 H 6.424558 5.529626 13.994189 0.136219 H 17.496506 17.720254 2.981281 0.124891 H 16.176994 19.350259 2.037969 0.120655 H 13.819488 16.542629 0.483059 0.124618 H 15.164163 14.902153 1.422224 0.126635 H 15.955241 16.002603 4.865831 0.134926 H 16.640946 16.402673 7.067584 0.125438 H 20.124522 14.607884 6.254884 0.114037 H 19.484425 14.355783 4.051059 0.114214 H 17.884969 14.844740 0.369032 0.129035 H 26.067828 20.891626 19.882115 0.109212 H 17.534253 10.713303 2.328218 0.112394 H 17.166236 12.657139 3.628123 0.136990 H 9.632906 19.559526 7.384785 0.125303 H 24.040594 17.929521 8.328097 0.120789 H 21.683086 20.737151 9.883007 0.125427 H 23.027761 22.377627 8.943842 0.126480 H 23.818840 21.277177 5.500235 0.134485 H 8.777346 20.877106 3.298482 0.124723 H 12.260921 22.671896 4.111182 0.114169 H 11.620823 22.923997 6.315007 0.114109 H 25.748567 22.435040 9.997034 0.128939 H 26.067828 24.336774 11.216083 0.109927 H 17.534253 4.362831 8.037848 0.112838 H 25.029834 24.622641 6.737943 0.136230 H 9.632906 13.897430 15.619588 0.125216 H 24.040594 14.194704 13.759916 0.120473 H 21.683086 16.651660 15.824836 0.125447 H 23.027761 16.362006 17.692801 0.126511 H 23.818840 12.752672 17.898050 0.134476 H 8.777346 10.553617 18.312692 0.124719 H 12.260921 11.954968 19.697599 0.114173 H 11.620823 14.102987 19.144051 0.114112 H 25.748567 17.365953 17.369380 0.128928 H 26.067828 19.185008 18.708676 0.109916 H 17.534253 9.066989 1.196244 0.112839 H 25.029834 15.105986 20.578714 0.136235 H 17.496506 9.127325 15.478610 0.124909 H 16.176994 8.830050 17.338282 0.120662 H 13.819488 6.373094 15.273362 0.124590 H 15.164163 6.662748 13.405397 0.126589 H 15.955241 10.272083 13.200148 0.134837 H 16.640946 12.471137 12.785506 0.125432 H 20.124522 11.069787 11.400599 0.113933 H 19.484425 8.921767 11.954147 0.114247 H 17.884969 5.658802 13.728818 0.129051 H 26.067828 26.043392 12.389522 0.109217 H 17.534253 6.009145 9.169822 0.112381 H 17.166236 7.918768 10.519484 0.136947 C 7.127564 15.050955 3.901580 0.185892 C 6.831892 15.691475 5.068384 -0.181737 C 7.627688 15.507118 6.187090 -0.081901 C 8.709720 14.689136 6.170297 0.000063 C 9.022691 14.049035 4.957675 -0.087498 C 8.220604 14.227805 3.834822 -0.192231 C 9.629761 14.438957 7.302064 0.577523 C 21.613888 16.558589 2.365744 0.196266 C 22.502474 17.573235 2.526003 -0.177767 C 22.107721 18.887401 2.223521 -0.066576 C 20.879427 19.132125 1.636387 -0.013025 C 20.028586 18.050992 1.419114 -0.094482 C 20.399748 16.764395 1.762231 -0.193823 C 20.384020 20.491367 1.213452 0.586593 C 6.073842 14.102555 1.916686 0.195982 C 5.792325 12.877770 2.442452 -0.177226 C 5.631908 11.776118 1.633070 -0.116429 C 5.823780 11.822527 0.251273 0.072516 C 13.894975 20.995714 20.460541 -0.131966 C 6.216960 14.224621 0.541109 -0.177484 C 14.991162 22.228825 6.464486 0.188757 C 14.695491 21.588305 5.297682 -0.181004 C 15.491288 21.772662 4.178976 -0.082090 C 16.573319 22.590643 4.195769 -0.002321 C 16.886290 23.230745 5.408391 -0.088077 C 16.084202 23.051974 6.531244 -0.192080 C 17.493360 22.840822 3.064002 0.577647 C 13.750286 20.721190 8.000322 0.199379 C 14.638873 19.706545 7.840063 -0.179809 C 14.244121 18.392378 8.142545 -0.065925 C 13.015826 18.147654 8.729679 -0.014062 C 12.164985 19.228788 8.946952 -0.095005 C 12.536146 20.515385 8.603835 -0.194625 C 12.520420 16.788412 9.152614 0.587518 C 13.937439 23.177224 8.449380 0.197394 C 13.655922 24.402010 7.923614 -0.177269 C 13.495505 25.503662 8.732996 -0.116142 C 13.687376 25.457253 10.114793 0.070697 C 13.894976 24.232687 10.637657 -0.131620 C 14.080557 23.055159 9.824957 -0.178268 C 14.991162 13.993697 18.441439 0.188766 C 14.695491 12.674923 18.261069 -0.181068 C 15.491288 11.696355 18.833691 -0.082096 C 16.573319 12.004862 19.591450 -0.002364 C 16.886290 13.366268 19.755027 -0.088073 C 16.084202 14.350707 19.186137 -0.192099 C 17.493360 11.037662 20.230207 0.577652 C 13.750286 14.888034 16.483911 0.199417 C 14.638873 14.375166 15.593880 -0.179839 C 14.244121 14.187146 14.258524 -0.065910 C 13.015826 14.647760 13.819832 -0.014243 C 12.164985 15.237666 14.751534 -0.095125 C 12.536146 15.377874 16.075695 -0.194624 C 12.520420 14.556075 12.399266 0.587504 C 13.937439 16.186560 18.616418 0.197540 C 13.655922 16.134095 19.948250 -0.177269 C 13.495505 17.284214 20.687143 -0.116038 C 13.687376 18.557821 20.149144 0.070591 C 13.894976 18.607654 18.818556 -0.131526 C 14.080557 17.427275 18.010003 -0.178315 C 7.127564 9.031058 12.656759 0.186596 C 6.831892 10.349832 12.837129 -0.181645 C 7.627688 11.328400 12.264507 -0.080899 C 8.709720 11.019893 11.506748 -0.002520 C 9.022691 9.658487 11.343171 -0.088193 C 8.220604 8.674048 11.912061 -0.191591 C 9.629761 11.987093 10.867991 0.575833 C 21.613888 8.136720 14.614287 0.196351 C 22.502474 8.649589 15.504318 -0.178313 C 22.107721 8.837608 16.839674 -0.066567 C 20.879427 8.376994 17.278366 -0.013413 C 20.028586 7.787089 16.346664 -0.094495 C 20.399748 7.646881 15.022503 -0.194005 C 20.384020 8.468679 18.698932 0.586625 C 6.073842 6.838194 12.481780 0.196067 C 5.792325 6.890659 11.149948 -0.177638 C 5.631908 5.740540 10.411055 -0.116446 C 5.823780 4.466934 10.949054 0.072206 C 13.894975 26.620746 12.279642 -0.131963 C 6.216960 5.597480 13.088195 -0.177778 C 16.463230 16.158570 2.290693 0.188761 C 16.758901 17.477344 2.471063 -0.181062 C 15.963104 18.455912 1.898441 -0.082105 C 14.881073 18.147405 1.140682 -0.002294 C 14.568102 16.785999 0.977105 -0.087998 C 15.370190 15.801560 1.545995 -0.191923 C 13.961032 19.114605 0.501925 0.577647 C 17.704106 15.264233 4.248221 0.199354 C 16.815519 15.777101 5.138252 -0.179662 C 17.210271 15.965121 6.473608 -0.065837 C 18.438566 15.504507 6.912300 -0.014157 C 19.289407 14.914601 5.980598 -0.094976 C 18.918246 14.774393 4.656437 -0.194622 C 18.933972 15.596192 8.332866 0.587577 C 17.516953 13.965707 2.115714 0.197365 C 17.798470 14.018172 0.783882 -0.177334 C 17.958887 12.868053 0.044989 -0.116214 C 17.767016 11.594446 0.582988 0.070701 C 17.559416 11.544613 1.913576 -0.131563 C 17.373835 12.724992 2.722129 -0.178095 C 24.326828 21.121209 8.075373 0.186544 C 24.622500 19.802435 7.895003 -0.181523 C 23.826704 18.823867 8.467625 -0.080588 C 22.744672 19.132374 9.225384 -0.002468 C 22.431701 20.493780 9.388961 -0.088317 C 23.233788 21.478219 8.820071 -0.191695 C 21.824631 18.165174 9.864141 0.576086 C 9.840504 22.015547 6.117845 0.196356 C 8.951918 21.502678 5.227814 -0.178233 C 9.346671 21.314659 3.892458 -0.066507 C 10.574965 21.775273 3.453766 -0.013365 C 11.425806 22.365178 4.385468 -0.094474 C 11.054644 22.505386 5.709629 -0.193984 C 11.070372 21.683588 2.033200 0.586649 C 25.380550 23.314073 8.250352 0.196058 C 25.662067 23.261608 9.582184 -0.177650 C 25.822484 24.411727 10.321077 -0.116491 C 25.630612 25.685333 9.783078 0.072229 C 17.559417 3.531521 8.452490 -0.131936 C 25.237432 24.554787 7.643937 -0.177735 C 24.326828 15.101312 16.830552 0.186621 C 24.622500 14.460792 15.663748 -0.181647 C 23.826704 14.645149 14.545042 -0.080898 C 22.744672 15.463131 14.561835 -0.002581 C 22.431701 16.103232 15.774457 -0.088226 C 23.233788 15.924462 16.897310 -0.191622 C 21.824631 15.713310 13.430068 0.576163 C 9.840504 13.593678 18.366388 0.196355 C 8.951918 12.579032 18.206129 -0.178328 C 9.346671 11.264866 18.508611 -0.066564 C 10.574965 11.020142 19.095745 -0.013423 C 11.425806 12.101275 19.313018 -0.094481 C 11.054644 13.387872 18.969901 -0.194008 C 11.070372 9.660900 19.518680 0.586636 C 25.380550 16.049712 18.815446 0.196075 C 25.662067 17.274497 18.289680 -0.177695 C 25.822484 18.376149 19.099062 -0.116498 C 25.630612 18.329740 20.480859 0.072189 C 17.559417 9.156553 0.271591 -0.131914 C 25.237432 15.927646 20.191023 -0.177756 C 16.463230 7.923442 14.267646 0.188764 C 16.758901 8.563962 15.434450 -0.181047 C 15.963104 8.379605 16.553156 -0.082097 C 14.881073 7.561624 16.536363 -0.002335 C 14.568102 6.921522 15.323741 -0.088091 C 15.370190 7.100293 14.200888 -0.192079 C 13.961032 7.311445 17.668130 0.577653 C 17.704106 9.431077 12.731810 0.199403 C 16.815519 10.445722 12.892069 -0.179804 C 17.210271 11.759889 12.589587 -0.065867 C 18.438566 12.004613 12.002453 -0.014190 C 19.289407 10.923479 11.785180 -0.095098 C 18.918246 9.636882 12.128297 -0.194588 C 18.933972 13.363855 11.579518 0.587607 C 17.516953 6.975043 12.282752 0.197400 C 17.798470 5.750257 12.808518 -0.177294 C 17.958887 4.648605 11.999136 -0.116171 C 17.767016 4.695014 10.617339 0.070675 C 17.559416 5.919580 10.094475 -0.131575 C 17.373835 7.097108 10.907175 -0.178233 N 6.316040 15.240884 2.736019 -0.132184 N 14.179639 22.038896 7.630047 -0.137317 N 14.179639 15.014019 17.846841 -0.137526 N 6.316040 8.010735 13.251357 -0.133669 N 17.274753 15.138248 2.885291 -0.137231 N 25.138352 22.141532 7.480775 -0.133565 N 25.138352 14.911383 17.996113 -0.133730 N 17.274753 8.113371 13.102085 -0.137369 O 19.289407 20.693789 0.778906 -0.620064 O 21.337088 21.380181 1.373296 -0.420695 O 9.294771 14.918691 8.450832 -0.674493 O 10.688202 13.819868 7.087072 -0.492170 O 11.425807 16.585991 9.587160 -0.619237 O 13.473488 15.899599 8.992770 -0.418550 O 17.158371 22.361089 1.915234 -0.669727 O 10.688204 1.256266 3.278994 -0.476926 O 11.425807 14.889358 12.054698 -0.620109 O 13.473488 14.088640 11.626580 -0.420179 O 17.158371 9.793289 20.193511 -0.669714 O 10.688204 3.511411 -0.000829 -0.476903 O 19.289407 8.135397 19.043500 -0.620063 O 21.337088 8.936114 19.471618 -0.420469 O 9.294771 13.231466 10.904687 -0.666921 O 10.688202 11.564723 10.366895 -0.474523 O 20.028585 15.262909 8.677434 -0.619979 O 17.980904 16.063627 9.105552 -0.420568 O 14.296021 20.358978 0.538621 -0.669709 O 12.902592 18.692235 0.000829 -0.476855 O 12.164985 22.016870 1.688632 -0.620049 O 10.117304 21.216153 1.260514 -0.420451 O 22.159621 16.920801 9.827445 -0.667957 O 20.766190 18.587544 10.365237 -0.476526 O 12.164985 9.458478 19.953226 -0.620051 O 10.117304 8.772086 19.358836 -0.420474 O 22.159621 15.233576 12.281300 -0.668249 O 20.766190 16.332399 13.645060 -0.476616 O 20.028585 13.566276 11.144972 -0.620181 O 17.980904 14.252668 11.739362 -0.420699 O 14.296021 7.791178 18.816898 -0.669723 O 12.902592 6.692355 17.453138 -0.476975 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 Mg 10.440970 14.921452 10.259710 1.458268 32.837385 0.41962465E+03 0.98826866E+04 11.952731 9.153274 -1.153133 1.778376 0.999434 18.229868 54.303403 0.347351 0.748726 -0.909324 -0.050804 0.045308 0.031425 0.074976 -0.135872 -0.093828 0.072123 0.049827 -0.161007 -0.113548 -0.103156 0.216704 16.494110 14.271668 5.046758 3.479514 15.551373 -5.329479 19.659289 -0.003389 2 Mg 10.440973 0.154681 0.106356 1.458686 32.785601 0.41887651E+03 0.98609614E+04 11.943228 9.147136 -1.156537 1.777762 0.999429 18.213693 54.249219 0.347342 0.749058 -0.909196 -0.051201 -0.045161 -0.031045 0.074999 0.135798 0.093379 0.071738 0.050083 -0.160096 -0.113460 -0.102691 0.216151 16.478935 14.262180 -5.045846 -3.469613 15.544478 -5.327455 19.630148 -0.005096 3 Mg 21.013419 29.997586 20.625776 1.458671 32.786399 0.41888942E+03 0.98613303E+04 11.943340 9.147224 -1.156495 1.777768 0.999429 18.213965 54.250011 0.347344 0.749050 -0.909200 0.051216 0.045161 0.031051 0.075011 0.135808 0.093380 0.071741 0.050070 -0.160088 -0.113469 -0.102691 0.216159 16.479036 14.262157 -5.045979 -3.469440 15.544761 -5.327576 19.630191 -0.005099 4 Mg 21.013422 15.230815 10.472422 1.457928 32.860040 0.42002885E+03 0.98944813E+04 11.957114 9.157088 -1.152144 1.778527 0.999429 18.237401 54.330188 0.347316 0.748630 -0.909363 0.051262 -0.045709 -0.031378 0.075510 -0.136197 -0.093647 0.072151 0.050303 -0.160778 -0.113671 -0.103231 0.216902 16.498958 14.279079 5.053134 3.472383 15.564254 -5.335191 19.653540 -0.005072 5 H 21.821486 16.254837 5.112544 0.124879 1.146305 0.86671724E+01 0.86421683E+02 1.787069 1.706443 -1.042526 2.391967 0.997389 3.427218 9.529427 0.487555 1.259904 -0.714888 -0.027952 0.024126 0.008964 0.037996 -0.014374 0.000488 0.010714 0.002177 0.009281 -0.019188 0.002255 0.016933 1.828613 2.154273 -0.369156 0.065058 1.698263 -0.005651 1.633304 -0.000161 6 H 7.413798 15.957563 6.972216 0.120447 0.990678 0.69169520E+01 0.65829949E+02 1.666656 1.554464 -1.080784 2.372721 0.996662 3.520304 9.873769 0.491269 1.310020 -0.701050 -0.008958 0.018572 0.032353 0.038365 -0.010872 0.000910 0.007020 0.003711 0.003417 -0.014030 0.002006 0.012024 1.730080 1.462557 -0.055394 -0.013333 1.571412 0.406159 2.156270 -0.000173 7 H 9.771306 13.500607 4.907296 0.125565 1.174925 0.85289957E+01 0.83502699E+02 1.721910 1.620128 -1.004802 2.410604 0.998365 3.221951 8.472816 0.542090 1.154069 -0.741246 0.034060 -0.024756 -0.004238 0.042319 -0.013540 -0.006716 0.007884 0.001522 0.002703 -0.014124 -0.004862 0.018985 1.753245 2.080194 -0.440456 0.093752 1.639310 0.024337 1.540229 -0.000169 8 H 8.426631 13.790261 3.039331 0.126308 1.125295 0.82027128E+01 0.79605561E+02 1.679614 1.593464 -0.925316 2.445929 0.998909 3.199110 8.402263 0.543703 1.160803 -0.739456 0.014571 -0.019368 -0.028643 0.037521 -0.015427 -0.002670 0.007708 0.002679 0.014364 -0.018570 0.001231 0.017339 1.716985 1.523359 -0.075223 -0.001556 1.539899 0.398692 2.087697 -0.000080 9 H 7.635552 17.399595 2.834082 0.134611 1.071201 0.77437874E+01 0.74481277E+02 1.663501 1.578459 -0.876323 2.476635 0.999393 3.161196 8.413514 0.527799 1.206547 -0.728378 0.038742 -0.001531 0.007171 0.039430 0.002454 0.007012 0.001537 0.012199 -0.046820 -0.017237 0.001230 0.016007 1.716206 2.125691 -0.067504 0.334155 1.571059 -0.109090 1.451868 -0.000129 10 H 22.677046 19.598650 2.419440 0.124798 0.979262 0.65857680E+01 0.61582922E+02 1.627018 1.495710 -0.889177 2.467653 0.998903 3.335011 9.111060 0.514200 1.273854 -0.709767 0.025243 0.032219 0.007258 0.041569 0.005810 0.006785 0.004165 0.001400 -0.025189 -0.011451 -0.001497 0.012948 1.722355 1.837447 0.505870 0.235215 1.986751 0.124437 1.342866 0.001148 11 H 19.193471 18.197299 1.034533 0.114220 1.203864 0.89208987E+01 0.89185143E+02 1.803556 1.696228 -1.117464 2.346486 0.996640 3.488349 9.567542 0.506560 1.209459 -0.725552 -0.033848 0.006557 -0.016643 0.038284 0.002226 0.010840 0.002530 0.002401 -0.016318 -0.012625 0.000572 0.012054 1.866286 2.352997 -0.186115 0.317663 1.712486 -0.169491 1.533375 -0.000169 12 H 19.833569 16.049280 1.588081 0.114120 1.048858 0.75566393E+01 0.74172765E+02 1.787293 1.666744 -1.287800 2.267467 0.993283 3.813499 11.177742 0.452637 1.378607 -0.686127 -0.023877 -0.021951 -0.008430 0.033511 0.003259 0.011480 -0.004105 0.001419 -0.022088 -0.015824 0.004358 0.011466 1.874932 1.962609 0.460561 0.109816 2.249946 0.118861 1.412241 0.000370 13 H 5.705825 12.786314 3.362752 0.129059 1.107859 0.81682820E+01 0.79738533E+02 1.714421 1.630998 -0.860652 2.482262 0.999238 3.228237 8.698310 0.513761 1.221258 -0.725089 -0.003112 -0.008852 0.038154 0.039291 0.003603 -0.006423 -0.005867 -0.023672 0.043108 -0.020468 0.001903 0.018565 1.769583 1.440567 0.040032 -0.033586 1.559522 0.172268 2.308660 -0.000192 14 H 5.386564 10.967259 2.023456 0.110004 1.107671 0.80979456E+01 0.78309102E+02 1.655239 1.576873 -0.824635 2.484718 0.999254 3.240238 8.485364 0.550071 1.151463 -0.741211 -0.010962 -0.030884 0.018029 0.037403 0.007435 -0.004495 -0.004981 -0.022947 0.030178 -0.019004 0.003423 0.015581 1.692421 1.363276 0.186436 -0.039646 2.178015 0.027046 1.535971 -0.000130 15 H 13.920139 21.085278 19.535888 0.112853 1.062497 0.75972965E+01 0.72001797E+02 1.580135 1.503723 -0.825143 2.485867 0.999413 3.152636 8.061803 0.579047 1.116112 -0.750156 -0.001293 0.005134 -0.036458 0.036841 0.003881 0.000998 -0.004831 -0.021941 0.032528 -0.017178 0.003430 0.013748 1.609450 1.242219 0.032771 -0.038905 1.545928 0.147617 2.040204 -0.000178 16 H 6.424558 15.046281 0.153418 0.136223 1.068233 0.77099116E+01 0.73593398E+02 1.616455 1.540986 -0.894263 2.468260 0.999242 3.099678 8.045483 0.555568 1.154993 -0.741185 0.012444 0.034551 -0.020386 0.042002 0.009468 -0.001771 -0.007228 -0.020665 0.029167 -0.018911 0.002075 0.016836 1.656135 1.331195 0.169864 -0.076249 2.135078 -0.139917 1.502131 -0.000123 17 H 13.957886 21.024942 5.253522 0.124939 1.150912 0.87132917E+01 0.87025883E+02 1.794618 1.713193 -1.059255 2.385199 0.997150 3.433399 9.564944 0.485488 1.263169 -0.714188 -0.028119 -0.023832 -0.009018 0.037947 0.014420 -0.000431 0.010560 0.001715 0.009401 -0.019087 0.002160 0.016926 1.836502 2.164556 0.371933 -0.065434 1.705222 -0.005595 1.639726 -0.000066 18 H 15.277398 21.322217 3.393850 0.120667 0.988507 0.68996051E+01 0.65633134E+02 1.665422 1.553482 -1.083442 2.372373 0.996631 3.517244 9.867462 0.490894 1.311655 -0.700730 -0.009108 -0.018440 -0.032371 0.038352 0.011001 -0.001002 0.007155 0.003733 0.003241 -0.014237 0.002062 0.012175 1.728727 1.461564 0.055200 0.013147 1.570203 0.405563 2.154414 -0.000039 19 H 17.634904 23.779173 5.458770 0.124603 1.164935 0.84356145E+01 0.82313402E+02 1.707582 1.607657 -0.938892 2.440300 0.998811 3.210598 8.412834 0.546325 1.148951 -0.742503 0.034559 0.025143 0.004047 0.042928 0.013548 0.006501 0.007895 0.002128 0.002587 -0.014190 -0.004687 0.018877 1.738268 2.060669 0.434370 -0.092246 1.626038 0.024077 1.528099 0.000811 20 H 16.290229 23.489519 7.326735 0.126585 1.124991 0.82004157E+01 0.79593436E+02 1.681252 1.594802 -0.924622 2.447040 0.998927 3.196410 8.401134 0.542570 1.163079 -0.738948 0.014839 0.019161 0.028652 0.037527 0.015386 0.002443 0.007684 0.002640 0.014400 -0.018579 0.001423 0.017156 1.718746 1.524687 0.075509 0.001869 1.541434 0.399586 2.090117 -0.000107 21 H 15.499151 19.880184 7.531984 0.134814 1.071691 0.77496210E+01 0.74557484E+02 1.664536 1.579485 -0.878649 2.475559 0.999398 3.162379 8.420034 0.527367 1.207208 -0.728219 0.038646 0.001499 -0.007322 0.039362 -0.002527 -0.006913 0.001560 0.011978 -0.047075 -0.017280 0.001346 0.015934 1.717254 2.126892 0.067348 -0.334317 1.572167 -0.109118 1.452704 -0.000134 22 H 14.813446 17.681130 7.946626 0.125441 0.978347 0.65791872E+01 0.61524000E+02 1.628126 1.496574 -0.894289 2.465957 0.998971 3.334810 9.119411 0.513072 1.276601 -0.709178 0.024899 -0.031844 -0.007463 0.041106 -0.005965 -0.006640 0.004205 0.001152 -0.025169 -0.011362 -0.001644 0.013006 1.723642 1.838807 -0.506654 -0.235488 1.988506 0.124661 1.343614 0.001160 23 H 11.329870 19.082480 9.331533 0.113929 1.199397 0.88797519E+01 0.88661688E+02 1.798366 1.691773 -1.106923 2.351300 0.996724 3.482628 9.542459 0.507523 1.208690 -0.725746 -0.034187 -0.006459 0.017085 0.038761 -0.002223 -0.010591 0.002469 0.002510 -0.016195 -0.012354 0.000506 0.011849 1.860684 2.344767 0.185157 -0.316019 1.707841 -0.168668 1.529446 -0.000176 24 H 11.969967 21.230500 8.777985 0.114237 1.045370 0.75279386E+01 0.73848947E+02 1.786665 1.666211 -1.284202 2.269892 0.993393 3.809721 11.177401 0.451463 1.382978 -0.685323 -0.023770 0.021773 0.008428 0.033318 -0.003263 -0.011586 -0.004130 0.001256 -0.022543 -0.016016 0.004502 0.011514 1.874252 1.961870 -0.460256 -0.109775 2.249018 0.118777 1.411868 0.000374 25 H 13.569423 24.493465 7.003314 0.129062 1.108877 0.81775874E+01 0.79850399E+02 1.715226 1.631725 -0.857771 2.482894 0.999252 3.229764 8.702966 0.513752 1.220957 -0.725150 -0.003494 0.008962 -0.037932 0.039133 -0.003536 0.006152 -0.005771 -0.023379 0.043154 -0.020240 0.001859 0.018381 1.770427 1.441094 -0.040058 0.033667 1.560295 0.172395 2.309891 -0.000195 26 H 5.386564 4.108875 8.342610 0.109237 1.109578 0.81148405E+01 0.78506546E+02 1.656362 1.577877 -0.820071 2.486149 0.999300 3.244170 8.495090 0.550278 1.150529 -0.741426 -0.011347 0.031419 -0.018196 0.038040 -0.007366 0.004318 -0.004971 -0.022600 0.030456 -0.018833 0.003368 0.015466 1.693621 1.364087 -0.186627 0.039674 2.179784 0.027126 1.536992 -0.000130 27 H 13.920139 24.143122 11.562310 0.112358 1.063867 0.76090639E+01 0.72133752E+02 1.580555 1.504128 -0.826730 2.484492 0.999371 3.155831 8.068385 0.579468 1.114987 -0.750423 -0.001081 -0.005133 0.036721 0.037093 -0.003926 -0.001033 -0.004990 -0.021808 0.033105 -0.017235 0.003250 0.013985 1.609877 1.242527 -0.032797 0.038913 1.546427 0.147720 2.040678 -0.000180 28 H 14.288156 22.233499 10.212648 0.136915 1.068449 0.77136257E+01 0.73658317E+02 1.619107 1.543337 -0.904317 2.464949 0.999183 3.097557 8.048938 0.553922 1.157962 -0.740502 0.012119 -0.034038 0.020208 0.041398 -0.009699 0.001759 -0.007246 -0.020858 0.029425 -0.019184 0.002205 0.016979 1.658946 1.333051 -0.170403 0.076461 2.139335 -0.140328 1.504453 -0.000128 29 H 13.957886 12.432013 17.750851 0.124909 1.151223 0.87163833E+01 0.87065566E+02 1.795020 1.713557 -1.059499 2.385055 0.997146 3.434037 9.567594 0.485405 1.263258 -0.714166 -0.028115 -0.016945 -0.019012 0.037934 0.004757 0.013614 0.005990 -0.010198 -0.026334 -0.019086 0.002166 0.016920 1.836929 2.165098 0.072064 0.370839 1.644744 0.017723 1.700946 -0.000062 30 H 15.277398 10.802008 18.694163 0.120656 0.988555 0.69000633E+01 0.65638907E+02 1.665505 1.553556 -1.083487 2.372342 0.996630 3.517434 9.868260 0.490869 1.311692 -0.700721 -0.009107 -0.036827 -0.005626 0.038351 0.003001 0.010629 0.004155 -0.004090 -0.020235 -0.014237 0.002064 0.012173 1.728817 1.461635 0.032030 0.046842 2.350807 0.106335 1.374008 -0.000036 31 H 17.634904 13.609638 20.249073 0.124606 1.164872 0.84350220E+01 0.82306010E+02 1.707507 1.607589 -0.938828 2.440334 0.998811 3.210513 8.412474 0.546343 1.148934 -0.742507 0.034559 0.012781 0.022029 0.042930 0.010919 0.010325 0.005084 -0.005205 -0.019414 -0.014192 -0.004686 0.018878 1.738192 2.060569 0.069370 0.438579 1.556679 0.050646 1.597328 0.000815 32 H 16.290229 15.250114 19.309908 0.126587 1.124916 0.81996946E+01 0.79584353E+02 1.681146 1.594707 -0.924550 2.447076 0.998927 3.196304 8.400630 0.542601 1.163042 -0.738956 0.014840 0.033611 0.007635 0.037526 0.007788 0.013494 0.002866 -0.009925 -0.023294 -0.018581 0.001425 0.017155 1.718635 1.524596 0.028791 0.069834 2.286758 0.113759 1.344550 -0.000104 33 H 15.499151 14.149664 15.866301 0.134831 1.071599 0.77487993E+01 0.74547757E+02 1.664457 1.579415 -0.878644 2.475577 0.999399 3.162253 8.419653 0.527371 1.207229 -0.728214 0.038647 -0.006294 0.004024 0.039362 -0.007359 0.000112 0.007023 0.026233 -0.004301 -0.017277 0.001345 0.015932 1.717175 2.126762 -0.288024 0.182572 1.395013 -0.041223 1.629749 -0.000130 34 H 14.813446 13.749594 13.664548 0.125430 0.978374 0.65795170E+01 0.61528721E+02 1.628243 1.496677 -0.894403 2.465892 0.998970 3.335107 9.120764 0.513014 1.276713 -0.709152 0.024914 -0.018334 -0.027078 0.041110 -0.008351 -0.003194 0.007122 0.008810 -0.002156 -0.011358 -0.001649 0.013007 1.723771 1.838949 -0.401301 -0.388778 1.509712 0.308285 1.822652 0.001156 35 H 11.329870 15.544383 14.477248 0.113901 1.199438 0.88801995E+01 0.88667621E+02 1.798436 1.691838 -1.106836 2.351330 0.996723 3.482796 9.543120 0.507502 1.208721 -0.725738 -0.034173 0.013672 -0.012153 0.038761 -0.010692 0.001707 0.004108 0.006840 -0.003147 -0.012361 0.000521 0.011841 1.860765 2.344844 -0.228779 0.285992 1.439605 -0.065800 1.797846 -0.000169 36 H 11.969967 15.796484 16.681073 0.114245 1.045294 0.75272299E+01 0.73840449E+02 1.786605 1.666154 -1.284123 2.269939 0.993394 3.809583 11.176974 0.451461 1.383014 -0.685317 -0.023769 0.015664 0.017315 0.033318 -0.011984 0.001101 0.000483 0.013299 0.013591 -0.016017 0.004505 0.011512 1.874197 1.961798 -0.267236 -0.390437 1.598502 0.368141 2.062292 0.000373 37 H 13.569423 15.307527 20.363100 0.129083 1.108772 0.81766134E+01 0.79838358E+02 1.715106 1.631621 -0.857744 2.482923 0.999252 3.229567 8.702243 0.513774 1.220945 -0.725153 -0.003493 -0.032212 0.021945 0.039133 0.004480 -0.005503 -0.007597 -0.028141 0.028863 -0.020239 0.001858 0.018381 1.770292 1.441003 0.017106 -0.049452 2.328851 -0.122350 1.541021 -0.000192 38 H 5.386564 9.260641 0.850017 0.109243 1.109437 0.81134292E+01 0.78488643E+02 1.656150 1.577683 -0.819961 2.486211 0.999301 3.243886 8.493821 0.550348 1.150446 -0.741448 -0.011342 -0.005750 0.035858 0.038046 0.001396 -0.008420 -0.005012 -0.022692 0.030164 -0.018828 0.003360 0.015468 1.693397 1.363931 -0.029752 -0.188431 1.637245 0.234973 2.079015 -0.000127 39 H 13.920139 19.438964 18.403914 0.112353 1.063830 0.76086571E+01 0.72128507E+02 1.580482 1.504059 -0.826654 2.484530 0.999371 3.155725 8.067881 0.579501 1.114943 -0.750435 -0.001079 0.032451 -0.017946 0.037098 -0.002368 -0.003295 -0.005603 -0.023394 0.028331 -0.017233 0.003245 0.013987 1.609802 1.242475 0.024599 -0.044549 2.075991 -0.055371 1.510939 -0.000175 40 H 14.288156 17.495128 17.104009 0.136932 1.068317 0.77124196E+01 0.73643659E+02 1.618948 1.543197 -0.904290 2.464974 0.999184 3.097357 8.048153 0.553960 1.157932 -0.740509 0.012121 0.006678 -0.039015 0.041397 -0.001830 -0.009686 -0.006819 -0.019747 0.032755 -0.019183 0.002206 0.016978 1.658779 1.332937 0.010396 -0.186448 1.491863 0.107828 2.151537 -0.000125 41 H 21.821486 10.592741 13.347347 0.125200 1.145028 0.86556779E+01 0.86280997E+02 1.786023 1.705554 -1.042286 2.392354 0.997396 3.424952 9.522609 0.487563 1.260263 -0.714816 -0.027999 0.016930 0.019347 0.038012 -0.004676 -0.013603 0.006051 -0.009951 -0.027150 -0.019184 0.002264 0.016920 1.827453 2.152699 -0.071412 -0.367522 1.636973 0.017545 1.692688 -0.000064 42 H 7.413798 12.222746 12.404035 0.120459 0.989976 0.69103130E+01 0.65748216E+02 1.665666 1.553571 -1.078813 2.373724 0.996681 3.518032 9.864652 0.491501 1.309772 -0.701112 -0.009088 0.036890 0.005809 0.038434 -0.003040 -0.010482 0.004005 -0.004111 -0.019841 -0.014009 0.002006 0.012004 1.729034 1.461622 -0.032260 -0.046851 2.351441 0.106489 1.374039 -0.000040 43 H 9.771306 9.415116 10.849125 0.125476 1.168976 0.84731770E+01 0.82798035E+02 1.714320 1.613439 -0.955525 2.433725 0.998648 3.212825 8.433400 0.544054 1.152100 -0.741760 0.034089 -0.012922 -0.021640 0.042395 -0.010914 -0.010440 0.005067 -0.005325 -0.018912 -0.014272 -0.004606 0.018879 1.745326 2.070064 -0.069933 -0.441719 1.562398 0.051030 1.603517 0.000815 44 H 8.426631 7.774640 11.788290 0.126498 1.124286 0.81932556E+01 0.79490297E+02 1.678610 1.592555 -0.924311 2.446577 0.998921 3.197184 8.395773 0.543857 1.160817 -0.739459 0.014504 -0.033741 -0.007778 0.037540 -0.008020 -0.013421 0.002855 -0.009975 -0.023356 -0.018559 0.001243 0.017316 1.715914 1.522498 -0.028575 -0.069628 2.282376 0.113397 1.342869 -0.000106 45 H 7.635552 8.875090 15.231897 0.134479 1.071845 0.77498106E+01 0.74553908E+02 1.664146 1.579053 -0.876731 2.476312 0.999388 3.162489 8.417862 0.527707 1.206518 -0.728380 0.038697 0.006104 -0.003979 0.039377 0.007412 -0.000207 0.006941 0.026256 -0.004499 -0.017247 0.001267 0.015979 1.716883 2.126563 0.288009 -0.182685 1.394722 -0.041268 1.629363 -0.000132 46 H 22.677046 9.275161 17.433650 0.124725 0.979513 0.65879145E+01 0.61609012E+02 1.627394 1.496027 -0.889153 2.467617 0.998901 3.335765 9.114048 0.514100 1.273978 -0.709739 0.025244 0.018301 0.027495 0.041571 0.008417 0.002994 0.007081 0.008988 -0.002401 -0.011461 -0.001489 0.012949 1.722785 1.837917 0.400872 0.388273 1.508925 0.307888 1.821513 0.001148 47 H 19.193471 7.480371 16.620950 0.114170 1.204054 0.89227347E+01 0.89208365E+02 1.803758 1.696412 -1.117439 2.346464 0.996638 3.488775 9.569069 0.506527 1.209473 -0.725548 -0.033851 -0.013191 0.012079 0.038285 0.010919 -0.001804 0.004213 0.006789 -0.003175 -0.012632 0.000579 0.012053 1.866487 2.353259 0.230000 -0.287519 1.443157 -0.066175 1.803044 -0.000171 48 H 19.833569 7.228270 14.417125 0.114116 1.048751 0.75557896E+01 0.74162493E+02 1.787194 1.666671 -1.287554 2.267581 0.993284 3.813367 11.177285 0.452637 1.378642 -0.686121 -0.023857 -0.015726 -0.017485 0.033499 0.011881 -0.001077 0.000405 0.013193 0.013206 -0.015830 0.004367 0.011462 1.874812 1.962458 0.267347 0.390678 1.598963 0.368369 2.063014 0.000370 49 H 5.705825 7.717227 10.735098 0.128960 1.108156 0.81710558E+01 0.79771431E+02 1.714611 1.631181 -0.860620 2.482179 0.999236 3.228883 8.700030 0.513783 1.221117 -0.725119 -0.003143 0.032426 -0.021893 0.039251 -0.004696 0.005677 -0.007588 -0.028224 0.029471 -0.020474 0.001930 0.018544 1.769772 1.440692 -0.017060 0.049409 2.328051 -0.122269 1.540574 -0.000196 50 H 5.386564 5.815493 9.516049 0.109945 1.108079 0.81017587E+01 0.78356007E+02 1.655706 1.577289 -0.824851 2.484571 0.999252 3.240994 8.488174 0.549969 1.151528 -0.741193 -0.010981 0.005771 -0.035284 0.037401 -0.001541 0.008556 -0.004906 -0.022784 0.030714 -0.019014 0.003433 0.015581 1.692922 1.363609 0.029733 0.188336 1.636829 0.234860 2.078327 -0.000130 51 H 13.920139 25.789436 12.694284 0.112812 1.062721 0.75994179E+01 0.72027596E+02 1.580416 1.503980 -0.825200 2.485812 0.999412 3.153069 8.063473 0.578965 1.116182 -0.750138 -0.001296 -0.032200 0.017848 0.036839 0.002320 0.003265 -0.005357 -0.023331 0.028384 -0.017181 0.003435 0.013746 1.609737 1.242412 -0.024611 0.044541 2.075943 -0.055410 1.510856 -0.000179 52 H 6.424558 5.529626 13.994189 0.136219 1.068472 0.77123103E+01 0.73623237E+02 1.616802 1.541310 -0.894532 2.468125 0.999240 3.100156 8.047538 0.555455 1.155119 -0.741152 0.012427 -0.006650 0.039550 0.041987 0.001733 0.009474 -0.006791 -0.019575 0.032523 -0.018922 0.002092 0.016830 1.656496 1.331457 -0.010394 0.185963 1.490043 0.107596 2.147988 -0.000125 53 H 17.496506 17.720254 2.981281 0.124891 1.151352 0.87175248E+01 0.87079273E+02 1.795105 1.713629 -1.059571 2.385002 0.997146 3.434164 9.567878 0.485414 1.263199 -0.714179 0.028108 0.016951 0.019018 0.037935 0.004761 0.013614 0.005994 -0.010191 -0.026366 -0.019090 0.002163 0.016927 1.837024 2.165232 0.072060 0.370882 1.644821 0.017728 1.701020 -0.000066 54 H 16.176994 19.350259 2.037969 0.120655 0.988580 0.69002646E+01 0.65641065E+02 1.665506 1.553557 -1.083545 2.372311 0.996630 3.517441 9.868183 0.490881 1.311656 -0.700729 0.009100 0.036826 0.005633 0.038349 0.003002 0.010629 0.004153 -0.004090 -0.020239 -0.014237 0.002065 0.012172 1.728820 1.461638 0.032028 0.046843 2.350815 0.106334 1.374006 -0.000040 55 H 13.819488 16.542629 0.483059 0.124618 1.164716 0.84334937E+01 0.82286640E+02 1.707299 1.607400 -0.938704 2.440405 0.998812 3.210188 8.411151 0.546402 1.148872 -0.742524 -0.034576 -0.012783 -0.021999 0.042929 0.010924 0.010316 0.005074 -0.005194 -0.019418 -0.014185 -0.004687 0.018872 1.737975 2.060309 0.069390 0.438501 1.556482 0.050655 1.597133 0.000811 56 H 15.164163 14.902153 1.422224 0.126635 1.124351 0.81943415E+01 0.79518211E+02 1.680503 1.594125 -0.924022 2.447374 0.998933 3.195285 8.396788 0.542740 1.162952 -0.738982 -0.014861 -0.033621 -0.007603 0.037537 0.007790 0.013470 0.002859 -0.009921 -0.023309 -0.018560 0.001417 0.017143 1.717964 1.524032 0.028801 0.069771 2.285774 0.113703 1.344087 -0.000107 57 H 15.955241 16.002603 4.865831 0.134926 1.070526 0.77388909E+01 0.74427551E+02 1.663277 1.578353 -0.877809 2.476066 0.999405 3.160531 8.413267 0.527582 1.207149 -0.728237 -0.038686 0.006266 -0.004013 0.039395 -0.007349 0.000113 0.007011 0.026247 -0.004329 -0.017268 0.001331 0.015937 1.715925 2.125120 -0.287705 0.182372 1.394119 -0.041184 1.628534 -0.000134 58 H 16.640946 16.402673 7.067584 0.125438 0.978293 0.65787044E+01 0.61518025E+02 1.628031 1.496490 -0.894207 2.465992 0.998972 3.334690 9.118814 0.513104 1.276552 -0.709189 -0.024927 0.018313 0.027077 0.041108 -0.008346 -0.003186 0.007125 0.008821 -0.002181 -0.011362 -0.001641 0.013003 1.723539 1.838717 -0.401246 -0.388729 1.509532 0.308234 1.822369 0.001151 59 H 20.124522 14.607884 6.254884 0.114037 1.198633 0.88727190E+01 0.88574707E+02 1.797717 1.691197 -1.106365 2.351691 0.996727 3.481357 9.538351 0.507563 1.208823 -0.725719 0.034210 -0.013674 0.012163 0.038797 -0.010692 0.001725 0.004107 0.006837 -0.003166 -0.012365 0.000524 0.011840 1.860009 2.343885 -0.228656 0.285817 1.439103 -0.065767 1.797038 -0.000174 60 H 19.484425 14.355783 4.051059 0.114214 1.045522 0.75292081E+01 0.73864006E+02 1.786783 1.666308 -1.284226 2.269862 0.993392 3.809890 11.177843 0.451471 1.382906 -0.685336 0.023773 -0.015677 -0.017291 0.033316 -0.011988 0.001098 0.000474 0.013299 0.013554 -0.016013 0.004492 0.011521 1.874390 1.962058 -0.267287 -0.390480 1.598649 0.368188 2.062461 0.000370 61 H 17.884969 14.844740 0.369032 0.129035 1.109154 0.81802052E+01 0.79882860E+02 1.715549 1.632014 -0.858016 2.482750 0.999250 3.230243 8.704813 0.513691 1.220998 -0.725139 0.003489 0.032205 -0.021948 0.039129 0.004486 -0.005507 -0.007595 -0.028147 0.028883 -0.020247 0.001863 0.018385 1.770782 1.441346 0.017100 -0.049464 2.329610 -0.122354 1.541390 -0.000195 62 H 26.067828 20.891626 19.882115 0.109212 1.109795 0.81169010E+01 0.78532035E+02 1.656624 1.578112 -0.820250 2.486041 0.999299 3.244569 8.496637 0.550216 1.150579 -0.741413 0.011339 0.005740 -0.035846 0.038033 0.001395 -0.008426 -0.005008 -0.022711 0.030142 -0.018838 0.003373 0.015465 1.693908 1.364281 -0.029773 -0.188496 1.637809 0.235130 2.079635 -0.000130 63 H 17.534253 10.713303 2.328218 0.112394 1.063526 0.76058351E+01 0.72094221E+02 1.580103 1.503718 -0.826495 2.484635 0.999373 3.155204 8.065818 0.579609 1.114852 -0.750459 0.001065 -0.032453 0.017945 0.037099 -0.002367 -0.003299 -0.005602 -0.023388 0.028325 -0.017230 0.003245 0.013985 1.609400 1.242225 0.024592 -0.044534 2.075390 -0.055383 1.510585 -0.000179 64 H 17.166236 12.657139 3.628123 0.136990 1.067590 0.77055018E+01 0.73559157E+02 1.618052 1.542376 -0.903667 2.465333 0.999189 3.096100 8.043185 0.554191 1.157740 -0.740559 -0.012147 -0.006685 0.039027 0.041417 -0.001827 -0.009690 -0.006815 -0.019714 0.032753 -0.019170 0.002197 0.016974 1.657836 1.332297 0.010391 -0.186304 1.491017 0.107708 2.150194 -0.000127 65 H 9.632906 19.559526 7.384785 0.125303 1.143976 0.86455297E+01 0.86153868E+02 1.784923 1.704557 -1.041176 2.392985 0.997410 3.423083 9.515726 0.487708 1.260268 -0.714821 0.028006 -0.016978 -0.019363 0.038047 -0.004694 -0.013601 0.006061 -0.009951 -0.027166 -0.019184 0.002245 0.016939 1.826296 2.151241 -0.071380 -0.367176 1.635977 0.017562 1.691670 -0.000067 66 H 24.040594 17.929521 8.328097 0.120789 0.989130 0.69031029E+01 0.65665674E+02 1.665071 1.553034 -1.080099 2.373385 0.996674 3.516701 9.861441 0.491432 1.310234 -0.701016 0.009078 -0.036946 -0.005834 0.038489 -0.002978 -0.010490 0.003993 -0.004041 -0.019789 -0.014001 0.002046 0.011955 1.728404 1.461127 -0.032301 -0.046835 2.350509 0.106477 1.373577 -0.000061 67 H 21.683086 20.737151 9.883007 0.125427 1.169640 0.84794787E+01 0.82877495E+02 1.715175 1.614200 -0.955987 2.433460 0.998643 3.213925 8.438022 0.543828 1.152330 -0.741701 -0.034109 0.012900 0.021601 0.042385 -0.010894 -0.010436 0.005065 -0.005338 -0.019004 -0.014278 -0.004591 0.018869 1.746219 2.071182 -0.069935 -0.442044 1.563200 0.051043 1.604275 0.000806 68 H 23.027761 22.377627 8.943842 0.126480 1.124472 0.81950879E+01 0.79513375E+02 1.678868 1.592790 -0.924462 2.446488 0.998919 3.197548 8.397304 0.543782 1.160900 -0.739437 -0.014506 0.033741 0.007769 0.037540 -0.008019 -0.013423 0.002856 -0.009972 -0.023381 -0.018564 0.001244 0.017319 1.716191 1.522735 -0.028532 -0.069646 2.282781 0.113405 1.343056 -0.000109 69 H 23.818840 21.277177 5.500235 0.134485 1.071705 0.77484249E+01 0.74536308E+02 1.663914 1.578843 -0.876629 2.476364 0.999389 3.162198 8.416501 0.527783 1.206413 -0.728405 -0.038695 -0.006118 0.003981 0.039377 0.007415 -0.000211 0.006943 0.026250 -0.004516 -0.017246 0.001266 0.015980 1.716633 2.126245 0.287949 -0.182662 1.394540 -0.041266 1.629114 -0.000133 70 H 8.777346 20.877106 3.298482 0.124723 0.979463 0.65874144E+01 0.61602095E+02 1.627225 1.495884 -0.888998 2.467689 0.998902 3.335461 9.112534 0.514178 1.273832 -0.709771 -0.025235 -0.018312 -0.027488 0.041566 0.008417 0.002994 0.007077 0.008981 -0.002404 -0.011456 -0.001491 0.012947 1.722587 1.837695 0.400800 0.388216 1.508766 0.307837 1.821299 0.001148 71 H 12.260921 22.671896 4.111182 0.114169 1.204036 0.89225169E+01 0.89205141E+02 1.803698 1.696359 -1.117405 2.346477 0.996639 3.488688 9.568598 0.506552 1.209427 -0.725559 0.033849 0.013190 -0.012080 0.038284 0.010920 -0.001804 0.004211 0.006786 -0.003176 -0.012632 0.000579 0.012053 1.866420 2.353170 0.229994 -0.287517 1.443110 -0.066175 1.802980 -0.000171 72 H 11.620823 22.923997 6.315007 0.114109 1.048795 0.75561518E+01 0.74166510E+02 1.787198 1.666676 -1.287548 2.267577 0.993284 3.813374 11.177130 0.452654 1.378583 -0.686133 0.023858 0.015725 0.017484 0.033498 0.011881 -0.001076 0.000406 0.013189 0.013202 -0.015829 0.004366 0.011462 1.874809 1.962457 0.267349 0.390678 1.598955 0.368369 2.063015 0.000370 73 H 25.748567 22.435040 9.997034 0.128939 1.108483 0.81742336E+01 0.79811598E+02 1.715072 1.631595 -0.860841 2.482055 0.999234 3.229444 8.702533 0.513663 1.221263 -0.725085 0.003148 -0.032424 0.021886 0.039246 -0.004699 0.005681 -0.007584 -0.028225 0.029473 -0.020476 0.001934 0.018543 1.770268 1.441047 -0.017056 0.049431 2.328798 -0.122295 1.540959 -0.000196 74 H 26.067828 24.336774 11.216083 0.109927 1.108282 0.81037278E+01 0.78380599E+02 1.655975 1.577533 -0.825005 2.484481 0.999250 3.241366 8.489727 0.549894 1.151605 -0.741173 0.010986 -0.005765 0.035278 0.037396 -0.001542 0.008559 -0.004904 -0.022787 0.030708 -0.019016 0.003437 0.015579 1.693209 1.363808 0.029746 0.188381 1.637128 0.234949 2.078692 -0.000131 75 H 17.534253 4.362831 8.037848 0.112838 1.062522 0.75975718E+01 0.72005269E+02 1.580180 1.503768 -0.825062 2.485901 0.999413 3.152710 8.062118 0.579026 1.116139 -0.750150 0.001294 0.032204 -0.017852 0.036844 0.002319 0.003265 -0.005360 -0.023328 0.028377 -0.017178 0.003431 0.013747 1.609488 1.242254 -0.024607 0.044529 2.075578 -0.055427 1.510631 -0.000179 76 H 25.029834 24.622641 6.737943 0.136230 1.068394 0.77115529E+01 0.73613972E+02 1.616707 1.541221 -0.894482 2.468160 0.999240 3.099995 8.046928 0.555480 1.155099 -0.741158 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1.714813 1.613877 -0.955805 2.433565 0.998645 3.213470 8.436163 0.543915 1.152253 -0.741721 -0.034114 0.024793 0.004315 0.042391 -0.013645 -0.006440 0.007834 0.001886 0.002653 -0.014274 -0.004597 0.018871 1.745841 2.070704 -0.437649 0.092896 1.632810 0.024225 1.534009 0.000812 80 H 23.027761 16.362006 17.692801 0.126511 1.124215 0.81926443E+01 0.79483235E+02 1.678575 1.592524 -0.924278 2.446606 0.998921 3.197097 8.395606 0.543845 1.160858 -0.739449 -0.014505 0.019332 0.028729 0.037543 -0.015399 -0.002686 0.007696 0.002654 0.014511 -0.018557 0.001241 0.017316 1.715884 1.522474 -0.075228 -0.001733 1.539051 0.398356 2.086127 -0.000107 81 H 23.818840 12.752672 17.898050 0.134476 1.071787 0.77492549E+01 0.74546855E+02 1.664049 1.578967 -0.876689 2.476329 0.999389 3.162406 8.417408 0.527739 1.206472 -0.728391 -0.038696 0.001531 -0.007122 0.039376 0.002459 0.006995 0.001524 0.012129 -0.046873 -0.017247 0.001269 0.015978 1.716778 2.126419 -0.067470 0.334285 1.571615 -0.109113 1.452301 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8.709720 14.689136 6.170297 0.000063 36.601950 0.41131909E+03 0.94620429E+04 9.567929 6.716949 -0.020725 2.005721 0.999258 26.560673 73.607916 0.647297 0.411336 -1.075939 -0.021662 0.010341 -0.023541 0.033620 0.015502 -0.020136 0.005630 -0.013262 0.008859 -0.030506 0.009773 0.020733 12.545975 13.163215 -3.010285 7.007849 7.027099 -0.136659 17.447610 0.025552 105 C 9.022691 14.049035 4.957675 -0.087498 33.356480 0.41333737E+03 0.95964258E+04 9.035697 6.801582 0.002260 1.973818 0.999591 28.883078 82.538065 0.628572 0.419707 -1.062021 -0.012942 0.016221 -0.011174 0.023568 -0.007538 -0.014636 -0.000134 -0.004530 -0.050501 -0.024296 0.005365 0.018931 10.743903 10.668578 -2.013135 4.710700 6.393582 0.959679 15.169548 -0.003512 106 C 8.220604 14.227805 3.834822 -0.192231 34.590641 0.43190479E+03 0.10128596E+05 9.162950 6.887858 0.189903 2.024869 0.999776 29.787981 85.285710 0.634064 0.411919 -1.068024 0.026506 -0.006587 0.023567 0.036074 -0.007783 -0.022989 0.018617 -0.007197 0.030915 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0.41339723E+03 0.96232034E+04 9.077472 6.824409 0.017787 1.980491 0.999651 29.092693 83.958468 0.622817 0.422468 -1.057522 0.019629 -0.012382 0.011328 0.025825 -0.010513 0.001298 0.002989 0.029287 0.041815 -0.025264 0.011025 0.014239 10.931298 10.079584 -0.737356 1.928056 16.917078 -2.619776 5.797232 0.000027 113 C 20.399748 16.764395 1.762231 -0.193823 37.151033 0.46610741E+03 0.11195156E+05 9.757172 7.251930 -0.028879 1.956802 0.998915 30.634692 90.183537 0.602712 0.423109 -1.055753 -0.010297 0.032706 -0.012405 0.036464 0.021093 -0.001922 0.009819 0.009716 -0.016319 -0.023422 -0.001683 0.025104 11.908502 12.111333 -1.991215 2.939165 17.021844 -2.484408 6.592329 0.019513 114 C 20.384020 20.491367 1.213452 0.586593 24.743715 0.25877490E+03 0.53972965E+04 7.881053 5.735237 -0.130314 2.014598 0.999395 22.408520 62.687045 0.616084 0.476663 -1.018642 -0.044026 0.041070 -0.026860 0.065928 0.007498 -0.058553 0.033878 0.022059 0.251564 -0.076454 -0.036898 0.113353 9.847005 10.712305 -2.792298 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25.380550 23.314073 8.250352 0.196058 34.285162 0.38109214E+03 0.86788239E+04 9.470871 6.674944 -0.108864 1.984764 0.999684 25.795868 73.253200 0.613449 0.438426 -1.049423 -0.011633 -0.034651 -0.017222 0.040405 0.013037 -0.007371 0.029337 -0.028575 -0.000252 -0.033362 -0.004635 0.037996 13.211621 6.072070 2.486649 2.060453 19.761234 6.985753 13.801559 0.010594 216 C 25.662067 23.261608 9.582184 -0.177650 36.483713 0.43765243E+03 0.10336613E+05 9.662755 7.014925 0.048920 1.985460 0.999619 29.956173 87.149079 0.615048 0.421646 -1.057778 -0.006313 0.025765 0.023802 0.035640 -0.009557 0.005287 -0.030796 -0.016522 -0.033663 -0.031961 -0.005566 0.037527 12.996257 6.165997 1.826824 2.090265 19.294280 7.181666 13.528495 0.010943 217 C 25.822484 24.411727 10.321077 -0.116491 36.086723 0.42528510E+03 0.99637935E+04 9.645415 6.940944 0.043628 1.988029 0.999600 29.310424 84.677033 0.615423 0.424804 -1.056761 -0.003294 -0.017874 -0.025381 0.031218 -0.003452 0.005738 -0.010211 0.011744 0.091708 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33.875470 0.40840154E+03 0.94814442E+04 9.218942 6.820762 0.041083 1.998199 0.999633 28.613359 82.560713 0.617603 0.427179 -1.054218 0.007943 0.007400 0.026954 0.029058 0.009736 -0.007737 0.004767 -0.004338 0.004361 -0.015510 0.005956 0.009554 11.369142 12.166845 -2.579169 5.504211 6.993052 0.441983 14.947530 -0.002644 224 C 22.744672 15.463131 14.561835 -0.002581 36.611154 0.41172586E+03 0.94725237E+04 9.563429 6.716428 -0.015278 2.007067 0.999264 26.580079 73.635149 0.647961 0.410866 -1.076385 0.022082 -0.010446 0.023345 0.033790 0.014380 -0.019184 0.006054 -0.012239 0.012965 -0.029194 0.009730 0.019464 12.535858 13.147722 -3.004953 6.997700 7.023369 -0.133923 17.436483 0.031328 225 C 22.431701 16.103232 15.774457 -0.088226 33.346334 0.41336411E+03 0.95959885E+04 9.030325 6.799773 0.006802 1.975113 0.999596 28.881308 82.494374 0.629016 0.419457 -1.062313 0.013310 -0.016241 0.011566 0.023973 -0.008443 -0.014677 0.000206 -0.003564 -0.051140 -0.024402 0.004375 0.020027 10.735030 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36.075504 0.48437814E+03 0.11340289E+05 8.698030 6.733347 0.656440 2.258024 0.998630 27.561345 71.408993 0.745346 0.351001 -1.145850 0.057248 -0.058761 0.041866 0.092102 -0.015955 -0.019920 0.019022 0.110316 0.182744 -0.089635 0.016310 0.073325 10.919855 13.602850 -5.526831 3.355113 11.261463 -3.638525 7.895251 0.007188 270 O 21.337088 21.380181 1.373296 -0.420695 27.114866 0.42442612E+03 0.96024411E+04 7.087479 6.328593 0.716244 2.279874 0.999598 26.265983 66.640112 0.765038 0.353870 -1.144876 -0.002123 -0.009077 -0.013831 0.016679 0.038088 0.014050 -0.007558 0.039353 -0.091573 -0.043265 -0.015614 0.058879 7.631670 8.468423 2.389280 0.633637 8.893031 -0.826363 5.533554 0.337596 271 O 9.294771 14.918691 8.450832 -0.674493 40.594741 0.60302539E+03 0.14852753E+05 9.343968 7.474243 0.706949 2.244830 0.998952 29.202807 76.587353 0.715821 0.347400 -1.153462 -0.035555 -0.012125 -0.084485 0.092460 0.028665 -0.062891 0.030845 -0.086652 0.077099 -0.102366 0.035635 0.066731 11.418648 8.088655 0.078057 3.043066 6.977813 0.919672 19.189475 -0.003600 272 O 10.688202 13.819868 7.087072 -0.492170 27.205625 0.42161926E+03 0.95552286E+04 7.094040 6.306184 0.617202 2.236184 0.999370 27.063101 69.480695 0.764084 0.353707 -1.141160 -0.022232 0.007957 0.002420 0.023737 -0.003934 -0.043675 -0.004788 -0.013593 -0.182247 -0.079595 0.036890 0.042705 7.549084 10.256154 -2.297861 0.774321 6.084811 -0.136248 6.306285 -0.011361 273 O 11.425807 16.585991 9.587160 -0.619237 36.071246 0.48432172E+03 0.11339086E+05 8.699812 6.734925 0.650414 2.256426 0.998548 27.550532 71.390551 0.744902 0.351207 -1.145637 0.056855 0.058216 -0.042626 0.091862 0.016053 0.019864 0.019440 0.109590 0.183361 -0.089502 0.016001 0.073501 10.922150 13.603934 5.529489 -3.354701 11.266075 -3.639020 7.896441 0.007595 274 O 13.473488 15.899599 8.992770 -0.418550 27.055424 0.42328885E+03 0.95700569E+04 7.077111 6.320118 0.715644 2.280333 0.999600 26.234498 66.531831 0.765568 0.353871 -1.144903 -0.002792 0.008434 0.013579 0.016227 -0.036396 -0.014765 -0.007650 0.037566 -0.094318 -0.043344 -0.014193 0.057537 7.619988 8.455546 -2.384588 -0.632106 8.878718 -0.824212 5.525700 0.341410 275 O 17.158371 22.361089 1.915234 -0.669727 40.410904 0.59982734E+03 0.14754836E+05 9.320473 7.458145 0.703073 2.245455 0.998888 29.116607 76.319888 0.716030 0.347750 -1.153135 -0.037448 0.010007 0.083017 0.091621 -0.027788 0.064370 0.030839 -0.086709 0.075642 -0.103069 0.035540 0.067529 11.387498 8.068634 -0.079058 -3.036162 6.961759 0.913566 19.132101 0.053394 276 O 10.688204 1.256266 3.278994 -0.476926 26.740342 0.41258241E+03 0.92989419E+04 7.013644 6.238340 0.626089 2.243038 0.999364 26.813910 68.627719 0.768289 0.353719 -1.141270 -0.023611 -0.008357 -0.001762 0.025109 0.005201 0.040435 -0.001779 -0.010502 -0.153305 -0.069483 0.029220 0.040262 7.460398 10.131456 2.267669 -0.757632 6.020428 -0.133275 6.229311 0.167303 277 O 11.425807 14.889358 12.054698 -0.620109 36.103509 0.48474001E+03 0.11351279E+05 8.704574 6.737254 0.651300 2.256389 0.998562 27.564393 71.433000 0.744873 0.351146 -1.145691 0.057322 -0.017919 0.069743 0.092038 0.024097 0.007892 -0.034551 -0.030738 -0.238083 -0.089331 0.016178 0.073153 10.930291 13.613239 -1.155482 6.370313 5.898249 -1.582720 13.279384 0.007188 278 O 13.473488 14.088640 11.626580 -0.420179 27.109082 0.42431056E+03 0.95991117E+04 7.086344 6.327601 0.713900 2.279195 0.999602 26.263845 66.630813 0.765127 0.353855 -1.144895 -0.001952 0.016362 0.003115 0.016769 -0.026950 -0.029503 0.003715 0.067157 -0.006481 -0.043233 -0.014986 0.058219 7.630498 8.467037 -1.446922 -2.003197 5.410827 0.508489 9.013631 0.339140 279 O 17.158371 9.793289 20.193511 -0.669714 40.410319 0.59981761E+03 0.14754537E+05 9.320379 7.458087 0.703067 2.245458 0.998888 29.116355 76.319063 0.716032 0.347750 -1.153134 -0.037455 0.081097 -0.020386 0.091625 0.050158 -0.048984 0.024789 -0.102496 0.028273 -0.103065 0.035538 0.067528 11.387350 8.068591 -2.863274 1.013104 18.182801 -3.388588 7.910659 0.053381 280 O 10.688204 3.511411 -0.000829 -0.476903 26.739983 0.41257437E+03 0.92987191E+04 7.013611 6.238300 0.626074 2.243040 0.999364 26.813566 68.626781 0.768287 0.353722 -1.141268 -0.023615 -0.004625 -0.007180 0.025112 0.039605 -0.009613 0.026066 0.062044 0.064400 -0.069453 0.029196 0.040257 7.460378 10.131452 0.104386 2.388642 6.113374 -0.168896 6.136307 0.167256 281 O 19.289407 8.135397 19.043500 -0.620063 36.077564 0.48440074E+03 0.11340980E+05 8.698477 6.733572 0.656302 2.257987 0.998628 27.561546 71.410617 0.745320 0.351008 -1.145841 0.057226 0.018039 -0.069910 0.092128 -0.024308 -0.007748 -0.034822 -0.030145 -0.238642 -0.089621 0.016304 0.073317 10.920519 13.603479 1.154112 -6.362312 5.894359 -1.580699 13.263718 0.007220 282 O 21.337088 8.936114 19.471618 -0.420469 27.110624 0.42433858E+03 0.95999778E+04 7.086857 6.328027 0.716086 2.279879 0.999597 26.263046 66.631267 0.765055 0.353880 -1.144866 -0.002137 -0.016183 -0.003580 0.016711 0.026813 0.030327 0.003104 0.067427 -0.007532 -0.043437 -0.015357 0.058794 7.631023 8.467538 1.446814 2.003995 5.411165 0.508498 9.014366 0.338284 283 O 9.294771 13.231466 10.904687 -0.666921 40.289861 0.59768261E+03 0.14688489E+05 9.301693 7.444693 0.702256 2.245957 0.998897 29.070269 76.155899 0.716713 0.347740 -1.153177 -0.037592 -0.081456 0.018808 0.091662 -0.049486 0.048317 0.025081 -0.102698 0.026980 -0.102248 0.034725 0.067523 11.362420 8.050359 2.854225 -1.009910 18.141092 -3.380131 7.895809 0.054435 284 O 10.688202 11.564723 10.366895 -0.474523 26.659151 0.41104433E+03 0.92554271E+04 6.999288 6.226731 0.623122 2.243087 0.999348 26.771242 68.480885 0.769016 0.353723 -1.141292 -0.023906 0.005312 0.006592 0.025360 -0.039482 0.009166 0.024692 0.060433 0.065463 -0.068254 0.028764 0.039491 7.444318 10.107606 -0.104171 -2.381982 6.100831 -0.168841 6.124518 0.168592 285 O 20.028585 15.262909 8.677434 -0.619979 36.089805 0.48456275E+03 0.11346020E+05 8.701985 6.735931 0.652267 2.256806 0.998558 27.560022 71.416749 0.744965 0.351137 -1.145706 -0.057125 0.017850 -0.070013 0.092107 0.024176 0.007777 -0.034682 -0.030669 -0.238743 -0.089569 0.016221 0.073348 10.925347 13.609298 -1.155231 6.365340 5.896656 -1.581834 13.270085 0.007293 286 O 17.980904 16.063627 9.105552 -0.420568 27.128313 0.42469100E+03 0.96099587E+04 7.090018 6.330742 0.713004 2.278781 0.999601 26.271690 66.660470 0.764874 0.353889 -1.144857 0.001773 -0.016513 -0.003262 0.016926 -0.026794 -0.029722 0.003600 0.066974 -0.007311 -0.043017 -0.015264 0.058281 7.634584 8.471898 -1.447821 -2.004624 5.413580 0.508543 9.018275 0.338896 287 O 14.296021 20.358978 0.538621 -0.669709 40.409907 0.59981615E+03 0.14754492E+05 9.320301 7.458084 0.703062 2.245456 0.998888 29.116349 76.319020 0.716032 0.347750 -1.153134 0.037436 -0.081090 0.020403 0.091615 0.050166 -0.048989 0.024773 -0.102517 0.028283 -0.103076 0.035540 0.067536 11.387190 8.068484 -2.863088 1.013071 18.182438 -3.388603 7.910647 0.053428 288 O 12.902592 18.692235 0.000829 -0.476855 26.736784 0.41251581E+03 0.92970459E+04 7.012943 6.237775 0.626215 2.243100 0.999364 26.812500 68.622178 0.768337 0.353712 -1.141278 0.023588 0.004622 0.007250 0.025106 0.039646 -0.009641 0.026003 0.062061 0.064475 -0.069472 0.029213 0.040259 7.459572 10.130227 0.104625 2.388209 6.112792 -0.168811 6.135695 0.167404 289 O 12.164985 22.016870 1.688632 -0.620049 36.074844 0.48436491E+03 0.11339905E+05 8.697943 6.733265 0.656395 2.258024 0.998629 27.560906 71.407683 0.745348 0.351002 -1.145848 -0.057218 -0.018036 0.069913 0.092125 -0.024305 -0.007754 -0.034831 -0.030167 -0.238688 -0.089639 0.016309 0.073330 10.919668 13.602333 1.154084 -6.361622 5.894058 -1.580657 13.262613 0.007220 290 O 10.117304 21.216153 1.260514 -0.420451 27.108999 0.42431076E+03 0.95991779E+04 7.086503 6.327767 0.716080 2.279874 0.999597 26.262766 66.629666 0.765082 0.353874 -1.144873 0.002153 0.016166 0.003603 0.016702 0.026808 0.030323 0.003088 0.067393 -0.007556 -0.043425 -0.015351 0.058775 7.630559 8.467020 1.446697 2.003841 5.410948 0.508387 9.013709 0.338372 291 O 22.159621 16.920801 9.827445 -0.667957 40.341297 0.59853651E+03 0.14715001E+05 9.309859 7.450194 0.700671 2.245212 0.998883 29.088839 76.223544 0.716408 0.347757 -1.153141 0.037890 0.081384 -0.020154 0.092007 -0.049622 0.048725 0.025247 -0.102962 0.026474 -0.102712 0.034920 0.067793 11.373263 8.058479 2.857321 -1.011172 18.161189 -3.381694 7.900120 0.052118 292 O 20.766190 18.587544 10.365237 -0.476526 26.736496 0.41251665E+03 0.92971176E+04 7.012960 6.237999 0.620414 2.241428 0.999355 26.811777 68.621680 0.768279 0.353737 -1.141252 0.023615 -0.004813 -0.007560 0.025258 -0.039788 0.009556 0.025363 0.061845 0.065865 -0.069347 0.029330 0.040018 7.459491 10.129647 -0.103890 -2.388067 6.113293 -0.169124 6.135532 0.167014 293 O 12.164985 9.458478 19.953226 -0.620051 36.076389 0.48438303E+03 0.11340452E+05 8.698257 6.733428 0.656329 2.258001 0.998628 27.561182 71.409136 0.745332 0.351006 -1.145844 -0.057220 0.058826 -0.041855 0.092122 -0.015941 -0.019921 0.019038 0.110315 0.182723 -0.089632 0.016308 0.073323 10.920177 13.603140 -5.527261 3.355191 11.262032 -3.638694 7.895360 0.007220 294 O 10.117304 8.772086 19.358836 -0.420474 27.111704 0.42436065E+03 0.96006117E+04 7.087078 6.328223 0.715999 2.279841 0.999597 26.263441 66.632953 0.765037 0.353883 -1.144862 0.002137 0.009157 0.013828 0.016722 0.037901 0.014187 -0.007700 0.039250 -0.092102 -0.043436 -0.015351 0.058787 7.631250 8.467793 2.389172 0.633541 8.892778 -0.826306 5.533180 0.338331 295 O 22.159621 15.233576 12.281300 -0.668249 40.333946 0.59841997E+03 0.14711064E+05 9.307410 7.448378 0.703176 2.245833 0.998905 29.091335 76.221287 0.716670 0.347655 -1.153253 0.037610 0.010675 0.083239 0.091963 0.027845 -0.063673 0.031523 -0.086407 0.076260 -0.102666 0.034926 0.067740 11.370047 8.055921 0.079286 3.028589 6.952467 0.914283 19.101755 0.053634 296 O 20.766190 16.332399 13.645060 -0.476616 26.734694 0.41248410E+03 0.92961858E+04 7.012571 6.237691 0.620767 2.241567 0.999355 26.811281 68.619326 0.768310 0.353730 -1.141260 0.023565 -0.008722 -0.001760 0.025189 -0.005279 -0.040679 -0.002419 -0.010877 -0.152397 -0.069523 0.029437 0.040086 7.459048 10.129081 -2.266717 0.757892 6.019316 -0.133332 6.228747 0.167620 297 O 20.028585 13.566276 11.144972 -0.620181 36.097041 0.48466948E+03 0.11349131E+05 8.703016 6.736508 0.652038 2.256634 0.998561 27.563761 71.428089 0.744962 0.351120 -1.145721 -0.057276 -0.058886 0.041664 0.092109 0.016001 0.019755 0.019273 0.109836 0.183226 -0.089552 0.016199 0.073354 10.927195 13.610981 5.531702 -3.358328 11.270296 -3.642180 7.900306 0.007262 298 O 17.980904 14.252668 11.739362 -0.420699 27.129195 0.42470748E+03 0.96103985E+04 7.090022 6.330737 0.713141 2.278806 0.999601 26.272785 66.662885 0.764900 0.353875 -1.144872 0.001740 -0.008930 -0.014259 0.016914 -0.037424 -0.014343 -0.007242 0.038630 -0.092371 -0.042968 -0.015369 0.058337 7.634613 8.471686 -2.389961 -0.634235 8.896650 -0.826830 5.535503 0.338550 299 O 14.296021 7.791178 18.816898 -0.669723 40.411215 0.59983116E+03 0.14754960E+05 9.320533 7.458180 0.703041 2.245446 0.998888 29.116588 76.320023 0.716026 0.347751 -1.153133 0.037437 -0.009991 -0.083014 0.091612 -0.027786 0.064369 0.030840 -0.086719 0.075659 -0.103071 0.035538 0.067533 11.387587 8.068691 -0.079064 -3.036193 6.961818 0.913682 19.132253 0.053393 300 O 12.902592 6.692355 17.453138 -0.476975 26.744069 0.41265383E+03 0.93009828E+04 7.014412 6.238978 0.625952 2.242976 0.999363 26.815253 68.633443 0.768229 0.353730 -1.141258 0.023609 0.008383 0.001761 0.025115 0.005195 0.040438 -0.001781 -0.010492 -0.153319 -0.069487 0.029223 0.040264 7.461264 10.132687 2.267989 -0.757844 6.021068 -0.133304 6.230037 0.167269 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.729330 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= 940915 The rms potential error without charges in kcal/mol is= 10.43240 The rms potential error with partial charges in kcal/mol is= 0.58300 The RRMSE value at monopole order= 0.05588 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58559 The RRMSE value at monopole order with cloud penetration is= 0.05613 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40434 The RRMSE value at dipole order= 0.03876 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39448 The RRMSE value at dipole order with cloud penetration= 0.03781 ****************************************************** 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.