172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.429900 0.000000 0.000000 }, { 0.000000 13.521900 0.000000 }, { -4.199187 0.000000 31.384525 }] Eu 7.285420 12.222716 16.916259 1.369723 Eu -3.154301 5.461766 30.160529 1.370057 Eu -1.054707 1.299184 14.468266 1.369922 Eu 9.385014 8.060134 1.223996 1.370171 H 6.646493 0.265029 11.135229 0.116351 H 5.378971 13.104073 9.305512 0.116381 H 3.245098 10.651201 11.612274 0.115818 H 4.534889 11.301604 13.501623 0.112652 H 4.216486 2.836895 27.543059 0.120278 H 3.083319 2.012059 25.691372 0.122353 H 5.506398 4.137701 23.281041 0.119184 H 6.734491 4.882758 25.117035 0.127339 H -0.660067 10.029193 16.423522 0.119368 H 0.557006 8.007669 16.775029 0.124552 H 3.019234 9.067786 13.721314 0.122385 H 1.777454 11.041984 13.476515 0.112739 H 1.683813 7.025979 4.557033 0.116183 H 2.951336 6.343123 6.386751 0.116334 H 5.085209 3.890251 4.079988 0.115841 H 3.795418 4.540654 2.190640 0.112555 H -0.085366 9.597845 19.533728 0.120389 H 1.047800 8.773009 21.385415 0.122428 H -1.375279 10.898651 23.795747 0.119185 H -2.603371 11.643708 21.959752 0.127444 H 4.791187 3.268243 30.653266 0.119334 H 3.574114 1.246719 30.301759 0.124572 H 5.311073 2.306836 1.970948 0.122402 H 6.552853 4.281034 2.215747 0.112731 H -0.415780 13.256871 20.249296 0.116160 H 0.851742 0.417827 22.079013 0.116368 H 2.985615 2.870699 19.772251 0.115965 H 1.695824 2.220296 17.882902 0.112644 H 2.014227 10.685005 3.841466 0.120415 H 3.147394 11.509841 5.693153 0.122447 H 0.724315 9.384199 8.103484 0.119269 H -0.503778 8.639142 6.267490 0.127494 H 6.890780 3.492707 14.961003 0.119433 H 5.673707 5.514231 14.609496 0.124565 H 3.211479 4.454114 17.663211 0.122388 H 4.453259 2.479916 17.908010 0.112786 H 4.546900 6.495921 26.827492 0.116258 H 3.279377 7.178777 24.997774 0.116491 H 1.145504 9.631649 27.304537 0.115985 H 2.435295 8.981246 29.193885 0.112675 H 6.316079 3.924055 11.850797 0.120377 H 5.182913 4.748891 9.999110 0.122398 H 7.605992 2.623249 7.588778 0.119188 H 8.834084 1.878192 9.424773 0.127421 H 1.439526 10.253657 0.731259 0.119364 H 2.656599 12.275181 1.082766 0.124587 H 0.919640 11.215064 29.413577 0.122376 H -0.322140 9.240866 29.168778 0.112705 C -0.305090 0.542228 17.691457 0.605613 C 0.536814 0.942476 18.890346 -0.004024 C 0.271225 0.382670 20.142588 -0.084953 C 1.026454 0.789679 21.225354 -0.137438 C 2.004061 1.696998 21.090401 0.166357 C 3.947112 11.284026 11.518121 -0.132040 C 4.713772 11.676161 12.647964 -0.104633 C 2.760048 2.190548 22.261044 -0.087241 C 6.462936 4.294555 27.715674 0.558192 C 5.665257 3.832106 26.513647 0.002362 C 4.516789 3.057302 26.670569 -0.096970 C 3.813927 2.607022 25.578388 -0.133692 C 4.184465 3.034314 24.297899 0.156976 C 5.258244 3.853741 24.153530 -0.135478 C 6.004709 4.286442 25.239435 -0.098740 C 3.433246 2.566457 23.161779 -0.093105 C -0.292724 11.973642 14.738173 0.590881 C 0.462223 10.694471 14.942172 0.004124 C 0.101155 9.838534 15.886847 -0.087790 C 0.839185 8.628324 16.115954 -0.133638 C 1.934544 8.390339 15.381556 0.156520 C 2.295518 9.267910 14.305066 -0.146475 C 1.536561 10.421328 14.154421 -0.095003 C 2.763937 7.255852 15.613801 -0.096485 C 4.436210 7.303178 29.385331 0.605683 C 3.594306 7.703426 28.186442 -0.003943 C 3.859894 7.143620 26.934199 -0.084659 C 3.104666 7.550629 25.851433 -0.137295 C 2.127058 8.457948 25.986387 0.166236 C 4.383195 4.523076 4.174142 -0.132452 C 3.616534 4.915211 3.044299 -0.104434 C 1.371072 8.951498 24.815744 -0.086545 C -2.331817 11.055505 19.361113 0.558034 C -1.534138 10.593056 20.563141 0.003171 C -0.385670 9.818252 20.406218 -0.096806 C 0.317192 9.367972 21.498400 -0.133429 C -0.053346 9.795264 22.778888 0.156924 C -1.127125 10.614692 22.923257 -0.135292 C -1.873589 11.047392 21.837352 -0.098532 C 0.697873 9.327407 23.915008 -0.092359 C 8.623031 5.212692 0.954090 0.590897 C 7.868083 3.933521 0.750090 0.003792 C 4.029964 3.077584 31.189941 -0.087670 C 3.291935 1.867374 30.960834 -0.133795 C 6.395762 1.629389 0.310707 0.156538 C 6.034788 2.506960 1.387196 -0.146488 C 6.793746 3.660378 1.537842 -0.095218 C 5.566370 0.494902 0.078461 -0.096838 C 6.535803 12.979672 13.693068 0.606762 C 5.693899 12.579424 12.494179 -0.002208 C 5.959488 13.139230 11.241937 -0.083972 C 5.204259 12.732221 10.159171 -0.137868 C 4.226652 11.824902 10.294124 0.166107 C 2.283601 2.237874 19.866404 -0.132539 C 1.516941 1.845739 18.736561 -0.103904 C 3.470665 11.331352 9.123481 -0.085807 C -0.232223 9.227345 3.668851 0.558294 C 0.565456 9.689794 4.870878 0.003290 C 1.713924 10.464598 4.713956 -0.096739 C 2.416786 10.914878 5.806137 -0.133319 C 2.046248 10.487586 7.086626 0.157032 C 0.972469 9.668159 7.230995 -0.135091 C 0.226004 9.235458 6.145090 -0.098472 C 2.797467 10.955443 8.222746 -0.092335 C 6.523437 1.548258 16.646352 0.590640 C 5.768490 2.827429 16.442353 0.004232 C 6.129558 3.683366 15.497678 -0.087727 C 5.391528 4.893576 15.268571 -0.133622 C 4.296169 5.131561 16.002969 0.156522 C 3.935195 4.253990 17.079459 -0.146529 C 4.694152 3.100572 17.230104 -0.094935 C 3.466776 6.266048 15.770724 -0.096389 C 1.794503 6.218722 1.999194 0.606363 C 2.636407 5.818474 3.198083 -0.003199 C 2.370819 6.378280 4.450326 -0.084518 C 3.126047 5.971271 5.533092 -0.137770 C 4.103655 5.063952 5.398138 0.166283 C 1.847518 8.998824 27.210383 -0.132306 C 2.614179 8.606689 28.340226 -0.103947 C 4.859641 4.570402 6.568781 -0.086691 C 8.562530 2.466395 12.023412 0.558165 C 7.764851 2.928844 10.821384 0.003102 C 6.616383 3.703648 10.978307 -0.096768 C 5.913521 4.153928 9.886125 -0.133512 C 6.284059 3.726636 8.605637 0.156990 C 7.357838 2.907209 8.461268 -0.135369 C 8.104302 2.474508 9.547173 -0.098569 C 5.532840 4.194493 7.469517 -0.092704 C -2.392318 8.309208 30.430435 0.590655 C -1.637370 9.588379 30.634435 0.003751 C 2.200749 10.444316 0.194584 -0.087797 C 2.938778 11.654526 0.423691 -0.133725 C -0.165049 11.892511 31.073818 0.156570 C 0.195925 11.014940 29.997329 -0.146711 C -0.563033 9.861522 29.846683 -0.095094 C 0.664343 13.026998 31.306064 -0.096807 O -1.350608 13.397499 17.959794 -0.515097 O 6.185638 12.597002 14.813496 -0.588985 O -3.066551 5.136970 27.596413 -0.526300 O 6.134065 3.794245 28.817271 -0.588943 O -1.340052 12.192697 15.409802 -0.607691 O 0.148776 12.805239 13.893929 -0.544354 O 5.481727 6.636549 29.116993 -0.515814 O 2.144668 5.836052 0.878767 -0.589651 O 7.197671 11.897920 19.480375 -0.526881 O -2.002945 10.555195 18.259517 -0.589454 O 9.670358 5.431747 0.282461 -0.609540 O 8.181531 6.044289 1.798333 -0.542123 O 7.581321 0.124401 13.424731 -0.528892 O 0.045075 0.924898 16.571029 -0.588827 O 9.297264 8.384930 3.788112 -0.525802 O 0.096648 9.727655 2.567254 -0.589078 O 7.570765 1.329203 15.974723 -0.605655 O 6.081937 0.716661 17.490596 -0.545912 O 0.748986 6.885351 2.267532 -0.523704 O 4.086045 7.685848 30.505758 -0.588372 O -0.966958 1.623980 11.904150 -0.525195 O 8.233658 2.966705 13.125008 -0.588523 O -3.439645 8.090153 31.102064 -0.605941 O -1.950818 7.477611 29.586192 -0.544353 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 Eu 7.285420 12.222716 16.916259 1.369723 197.414801 0.50680277E+04 0.19920653E+06 23.777241 20.366168 0.535222 1.863545 0.999079 92.798213 248.813722 0.507727 0.306910 -1.269377 -0.002611 0.005064 -0.006903 0.008951 0.125669 -0.029194 0.082181 0.068860 -0.308305 -0.175879 -0.008524 0.184403 28.703491 27.946465 -4.577740 8.508014 24.363895 -5.587976 33.800112 0.003488 2 Eu -3.154301 5.461766 30.160529 1.370057 197.350266 0.50656561E+04 0.19908841E+06 23.771402 20.360690 0.535241 1.863638 0.999077 92.785273 248.756911 0.507826 0.306888 -1.269410 0.002337 0.004757 0.007354 0.009065 -0.125737 -0.028790 -0.082811 0.069022 -0.308680 -0.176278 -0.008412 0.184690 28.697530 27.942781 4.575410 8.506511 24.356779 5.585488 33.793029 0.007668 3 Eu -1.054707 1.299184 14.468266 1.369922 197.289379 0.50633593E+04 0.19897490E+06 23.765589 20.355091 0.536794 1.864132 0.999075 92.778285 248.720886 0.507935 0.306859 -1.269445 0.000813 -0.006486 0.005679 0.008659 0.124405 -0.028053 0.082963 0.069824 -0.306215 -0.175285 -0.007938 0.183223 28.690782 27.948294 -4.560645 8.515373 24.350012 -5.573798 33.774041 0.004644 4 Eu 9.385014 8.060134 1.223996 1.370171 197.229807 0.50620810E+04 0.19891024E+06 23.760171 20.352058 0.537200 1.864263 0.999076 92.771116 248.685017 0.507995 0.306845 -1.269471 -0.001248 -0.005714 -0.006263 0.008570 -0.125123 -0.028232 -0.083209 0.070209 -0.309046 -0.176238 -0.008178 0.184416 28.682017 27.935453 4.561564 8.507681 24.346313 5.576447 33.764285 0.005966 5 H 6.646493 0.265029 11.135229 0.116351 1.156335 0.82852200E+01 0.82407153E+02 1.836914 1.691798 -1.288222 2.265268 0.994443 3.728541 10.655247 0.475358 1.295461 -0.703732 0.030430 0.024502 -0.004532 0.039330 0.010147 -0.002630 -0.001240 0.006564 0.005757 -0.011647 0.001005 0.010642 1.923444 2.047419 0.679302 0.023106 2.121816 -0.087632 1.601096 0.000030 6 H 5.378971 13.104073 9.305512 0.116381 1.304376 0.97708369E+01 0.99550546E+02 1.895741 1.773425 -0.874675 2.463571 0.998849 3.399972 9.297601 0.498045 1.207050 -0.728682 0.007344 0.015436 -0.032203 0.036458 0.010482 0.000342 -0.005605 0.002831 0.026927 -0.015878 0.004097 0.011781 1.930999 1.606901 0.207422 -0.119176 1.763866 -0.358400 2.422230 -0.000169 7 H 3.245098 10.651201 11.612274 0.115818 1.278672 0.93161569E+01 0.94474201E+02 1.912409 1.758941 -1.000355 2.404550 0.997114 3.529541 9.859326 0.484990 1.245366 -0.717805 -0.030823 -0.024013 0.004280 0.039306 0.014035 0.000897 -0.004537 0.003834 0.004938 -0.015913 0.002112 0.013801 1.990596 2.152998 0.583864 -0.174887 1.946802 -0.142651 1.871988 0.000051 8 H 4.534889 11.301604 13.501623 0.112652 1.251564 0.92678510E+01 0.93879266E+02 1.865883 1.736715 -1.283064 2.261791 0.994235 3.682598 10.287203 0.495457 1.220421 -0.721315 -0.007385 -0.011947 0.034387 0.037144 0.005805 -0.003075 -0.008223 -0.000723 0.012259 -0.009245 -0.003080 0.012325 1.940105 1.729090 0.260745 -0.159110 1.697624 -0.356910 2.393600 0.000070 9 H 4.216486 2.836895 27.543059 0.120278 1.103079 0.78541385E+01 0.76213841E+02 1.718374 1.602811 -0.962456 2.423660 0.998436 3.371781 9.171416 0.514604 1.226584 -0.721545 -0.015001 -0.006487 0.036700 0.040175 0.010975 -0.006626 -0.002714 0.005773 0.021237 -0.015067 0.000650 0.014417 1.788934 1.469357 0.114821 -0.203410 1.449614 -0.160784 2.447832 0.000331 10 H 3.083319 2.012059 25.691372 0.122353 1.230411 0.90892634E+01 0.90307366E+02 1.774729 1.674205 -0.869712 2.470534 0.999007 3.230357 8.524528 0.533079 1.156431 -0.741747 -0.028717 -0.026181 0.007513 0.039580 0.015462 -0.003817 -0.003833 0.004245 0.020261 -0.018990 0.003446 0.015544 1.792180 1.943207 0.481567 -0.026490 1.817585 -0.030102 1.615748 -0.000152 11 H 5.506398 4.137701 23.281041 0.119184 1.216436 0.88585136E+01 0.87132106E+02 1.733194 1.629267 -0.864860 2.469273 0.998991 3.203570 8.311656 0.554158 1.123712 -0.749821 0.013040 0.011003 -0.034382 0.038383 0.014384 -0.003153 -0.003958 0.006338 0.026779 -0.019237 0.004643 0.014594 1.763864 1.530809 0.123565 -0.192771 1.479603 -0.161627 2.281180 0.000146 12 H 6.734491 4.882758 25.117035 0.127339 1.198800 0.87510258E+01 0.86140143E+02 1.740781 1.637214 -1.008912 2.406462 0.998110 3.225540 8.476676 0.541722 1.148637 -0.742883 0.031239 0.027951 -0.007003 0.042499 0.013529 -0.005414 -0.007643 0.003140 0.007653 -0.015196 -0.002644 0.017840 1.780369 2.035576 0.473371 -0.047485 1.754495 0.000887 1.551036 0.000345 13 H -0.660067 10.029193 16.423522 0.119368 1.176127 0.82221129E+01 0.81299343E+02 1.827455 1.660819 -1.318534 2.246962 0.994813 3.681191 10.353632 0.492391 1.258034 -0.711734 -0.030202 0.007984 0.023582 0.039141 0.000850 -0.008094 -0.004317 0.004149 -0.014217 -0.010505 0.000430 0.010075 1.946870 2.187431 -0.358449 -0.590805 1.685293 0.176455 1.967885 0.000200 14 H 0.557006 8.007669 16.775029 0.124552 1.236505 0.90762603E+01 0.90342428E+02 1.797130 1.685039 -0.835047 2.487435 0.999297 3.243378 8.627836 0.524538 1.173125 -0.737487 -0.014905 -0.025784 0.025580 0.039260 -0.002529 -0.012331 -0.011097 -0.000796 -0.007494 -0.018503 0.003806 0.014697 1.833876 1.617888 0.090529 -0.262164 1.963253 -0.391124 1.920486 0.000351 15 H 3.019234 9.067786 13.721314 0.122385 1.325522 0.98074952E+01 0.10045647E+03 1.944002 1.796068 -1.011287 2.404349 0.997174 3.481640 9.683760 0.484806 1.233441 -0.721586 0.029523 -0.007455 -0.026321 0.040249 -0.006860 -0.013731 -0.004444 0.001023 0.003620 -0.017214 0.002737 0.014477 2.021259 2.219291 -0.173499 -0.576548 1.825478 -0.020084 2.019008 0.000206 16 H 1.777454 11.041984 13.476515 0.112739 1.197416 0.86924475E+01 0.86976366E+02 1.838033 1.700189 -1.290658 2.261335 0.994079 3.689634 10.369974 0.490867 1.247049 -0.714749 0.008832 0.026431 -0.025751 0.037944 0.001041 -0.006947 -0.007478 0.001638 0.013806 -0.009077 -0.003209 0.012286 1.924693 1.765628 0.082695 -0.367875 1.955300 -0.489947 2.053152 -0.000056 17 H 1.683813 7.025979 4.557033 0.116183 1.156357 0.82855778E+01 0.82413380E+02 1.837162 1.692015 -1.286904 2.265903 0.994437 3.728769 10.656822 0.475242 1.295737 -0.703679 -0.030421 0.024487 0.004530 0.039314 -0.010174 -0.002537 0.001221 0.006597 0.005980 -0.011711 0.001119 0.010592 1.923721 2.047717 -0.679433 0.023127 2.122139 0.087621 1.601306 -0.000222 18 H 2.951336 6.343123 6.386751 0.116334 1.304288 0.97700682E+01 0.99540433E+02 1.895627 1.773338 -0.874433 2.463665 0.998851 3.399938 9.297303 0.498067 1.207026 -0.728688 -0.007331 0.015399 0.032220 0.036456 -0.010480 0.000344 0.005597 0.002832 0.026968 -0.015880 0.004099 0.011781 1.930872 1.606846 -0.207419 -0.119141 1.763778 0.358326 2.421993 0.000158 19 H 5.085209 3.890251 4.079988 0.115841 1.278558 0.93155358E+01 0.94468355E+02 1.912447 1.758997 -1.000618 2.404431 0.997111 3.529785 9.860722 0.484925 1.245528 -0.717767 0.030804 -0.024022 -0.004237 0.039293 -0.014034 0.000901 0.004531 0.003833 0.005002 -0.015920 0.002132 0.013788 1.990628 2.152960 -0.583800 -0.174876 1.946798 0.142666 1.872125 -0.000071 20 H 3.795418 4.540654 2.190640 0.112555 1.251487 0.92669551E+01 0.93866971E+02 1.865731 1.736574 -1.282708 2.261891 0.994241 3.682592 10.286669 0.495507 1.220339 -0.721334 0.007390 -0.011967 -0.034397 0.037161 -0.005812 -0.003072 0.008228 -0.000743 0.012309 -0.009256 -0.003081 0.012337 1.939963 1.728945 -0.260701 -0.159055 1.697494 0.356862 2.393451 -0.000051 21 H -0.085366 9.597845 19.533728 0.120389 1.102627 0.78498757E+01 0.76159200E+02 1.717642 1.602175 -0.962425 2.423753 0.998440 3.370525 9.166046 0.514823 1.226276 -0.721618 0.015008 -0.006476 -0.036707 0.040182 -0.010961 -0.006651 0.002711 0.005741 0.021191 -0.015046 0.000624 0.014422 1.788121 1.468779 -0.114750 -0.203339 1.449051 0.160717 2.446534 0.000225 22 H 1.047800 8.773009 21.385415 0.122428 1.229253 0.90779752E+01 0.90162138E+02 1.773190 1.672825 -0.869175 2.470850 0.999011 3.228656 8.516917 0.533492 1.155962 -0.741864 0.028743 -0.026177 -0.007550 0.039603 -0.015455 -0.003826 0.003845 0.004255 0.020186 -0.018971 0.003416 0.015555 1.790608 1.941502 -0.480989 -0.026486 1.816029 0.030075 1.614292 0.000048 23 H -1.375279 10.898651 23.795747 0.119185 1.216189 0.88560776E+01 0.87101075E+02 1.732890 1.628990 -0.864690 2.469380 0.998993 3.203076 8.309700 0.554240 1.123638 -0.749842 -0.013057 0.011043 0.034375 0.038394 -0.014378 -0.003166 0.003971 0.006321 0.026736 -0.019222 0.004616 0.014606 1.763550 1.530518 -0.123515 -0.192751 1.479342 0.161607 2.280791 -0.000370 24 H -2.603371 11.643708 21.959752 0.127444 1.198584 0.87490606E+01 0.86116250E+02 1.740611 1.637063 -1.009270 2.406372 0.998110 3.225032 8.475209 0.541729 1.148684 -0.742873 -0.031249 0.027956 0.007009 0.042511 -0.013502 -0.005440 0.007679 0.003150 0.007542 -0.015158 -0.002706 0.017864 1.780179 2.035358 -0.473312 -0.047510 1.754320 -0.000866 1.550860 0.000046 25 H 4.791187 3.268243 30.653266 0.119334 1.176054 0.82215274E+01 0.81292442E+02 1.827417 1.660791 -1.318174 2.247097 0.994819 3.681186 10.353687 0.492379 1.258082 -0.711724 0.030205 0.007979 -0.023595 0.039150 -0.000858 -0.008090 0.004333 0.004158 -0.014149 -0.010495 0.000414 0.010081 1.946845 2.187384 0.358475 -0.590750 1.685312 -0.176450 1.967837 0.000178 26 H 3.574114 1.246719 30.301759 0.124572 1.237029 0.90815840E+01 0.90414344E+02 1.798154 1.685944 -0.835104 2.487426 0.999297 3.244100 8.632429 0.524173 1.173696 -0.737351 0.014882 -0.025781 -0.025583 0.039251 0.002552 -0.012328 0.011090 -0.000789 -0.007482 -0.018506 0.003826 0.014679 1.834944 1.618805 -0.090572 -0.262408 1.964405 0.391417 1.921623 -0.000116 27 H 5.311073 2.306836 1.970948 0.122402 1.325467 0.98073212E+01 0.10045803E+03 1.944261 1.796294 -1.011153 2.404428 0.997175 3.481861 9.685729 0.484659 1.233774 -0.721511 -0.029523 -0.007466 0.026320 0.040251 0.006864 -0.013728 0.004447 0.001015 0.003613 -0.017217 0.002744 0.014473 2.021539 2.219565 0.173509 -0.576641 1.825737 0.020137 2.019316 -0.000051 28 H 6.552853 4.281034 2.215747 0.112731 1.196869 0.86875688E+01 0.86915560E+02 1.837561 1.699788 -1.289405 2.261989 0.994084 3.688571 10.366353 0.490890 1.247161 -0.714731 -0.008829 0.026439 0.025770 0.037961 -0.000977 -0.006929 0.007513 0.001556 0.013674 -0.009125 -0.003128 0.012253 1.924184 1.765165 -0.082663 -0.367720 1.954773 0.489753 2.052614 0.000360 29 H -0.415780 13.256871 20.249296 0.116160 1.156263 0.82848631E+01 0.82405310E+02 1.837172 1.692029 -1.286151 2.266307 0.994427 3.728591 10.656596 0.475198 1.295871 -0.703654 -0.030406 -0.024495 0.004583 0.039313 0.010164 -0.002430 -0.001229 0.006699 0.006152 -0.011741 0.001211 0.010530 1.923718 2.047717 0.679436 0.023094 2.122150 -0.087634 1.601286 -0.000360 30 H 0.851742 0.417827 22.079013 0.116368 1.303984 0.97673998E+01 0.99507852E+02 1.895457 1.773198 -0.873924 2.463934 0.998856 3.399564 9.296456 0.498036 1.207166 -0.728657 -0.007307 -0.015398 0.032235 0.036464 0.010470 0.000350 -0.005595 0.002830 0.026994 -0.015875 0.004097 0.011778 1.930682 1.606720 0.207403 -0.119137 1.763623 -0.358271 2.421702 -0.000041 31 H 2.985615 2.870699 19.772251 0.115965 1.277957 0.93102709E+01 0.94401603E+02 1.911874 1.758523 -1.000337 2.404655 0.997116 3.528752 9.857133 0.484980 1.245561 -0.717762 0.030835 0.024005 -0.004203 0.039302 0.014036 0.000913 -0.004522 0.003837 0.005019 -0.015924 0.002143 0.013782 1.989990 2.152230 0.583487 -0.174823 1.946182 -0.142615 1.871559 -0.000018 32 H 1.695824 2.220296 17.882902 0.112644 1.250142 0.92540664E+01 0.93698964E+02 1.864083 1.735132 -1.281088 2.262724 0.994268 3.679707 10.274821 0.495838 1.220011 -0.721420 0.007436 0.011973 -0.034446 0.037218 0.005784 -0.003071 -0.008232 -0.000748 0.012433 -0.009248 -0.003091 0.012339 1.938191 1.727394 0.260288 -0.158845 1.696019 -0.356407 2.391159 0.000012 33 H 2.014227 10.685005 3.841466 0.120415 1.102418 0.78482230E+01 0.76140939E+02 1.717620 1.602162 -0.961952 2.423996 0.998445 3.370257 9.165883 0.514738 1.226515 -0.721566 0.015022 0.006454 -0.036708 0.040184 0.010961 -0.006656 -0.002703 0.005718 0.021204 -0.015048 0.000627 0.014421 1.788096 1.468755 0.114747 -0.203341 1.449030 -0.160719 2.446503 0.000165 34 H 3.147394 11.509841 5.693153 0.122447 1.229421 0.90796831E+01 0.90185575E+02 1.773574 1.673163 -0.869152 2.470886 0.999012 3.228733 8.518115 0.533338 1.156210 -0.741806 0.028747 0.026187 -0.007549 0.039612 0.015458 -0.003830 -0.003842 0.004246 0.020144 -0.018966 0.003408 0.015558 1.791002 1.941944 0.481161 -0.026488 1.816431 -0.030082 1.614630 -0.000224 35 H 0.724315 9.384199 8.103484 0.119269 1.215186 0.88467202E+01 0.86983820E+02 1.731763 1.627991 -0.864118 2.469731 0.998998 3.201632 8.304054 0.554494 1.123448 -0.749893 -0.013065 -0.011042 0.034400 0.038418 0.014363 -0.003176 -0.003974 0.006305 0.026777 -0.019213 0.004603 0.014609 1.762385 1.529570 0.123380 -0.192583 1.478458 -0.161469 2.279126 -0.000003 36 H -0.503778 8.639142 6.267490 0.127494 1.198018 0.87437546E+01 0.86049554E+02 1.739959 1.636487 -1.008567 2.406740 0.998116 3.224113 8.471626 0.541872 1.148573 -0.742904 -0.031233 -0.027978 0.007011 0.042514 0.013509 -0.005442 -0.007654 0.003124 0.007529 -0.015154 -0.002701 0.017855 1.779495 2.034537 0.473045 -0.047523 1.753666 0.000840 1.550282 0.000274 37 H 6.890780 3.492707 14.961003 0.119433 1.175397 0.82160341E+01 0.81224939E+02 1.826841 1.660323 -1.317203 2.247701 0.994823 3.679752 10.348975 0.492408 1.258213 -0.711702 0.030164 -0.008052 -0.023608 0.039141 0.000810 -0.008077 -0.004303 0.004042 -0.014332 -0.010523 0.000512 0.010011 1.946162 2.186588 -0.358223 -0.590495 1.684705 0.176359 1.967194 0.000129 38 H 5.673707 5.514231 14.609496 0.124565 1.236411 0.90753762E+01 0.90331628E+02 1.797070 1.684984 -0.834917 2.487519 0.999299 3.243175 8.627263 0.524533 1.173162 -0.737479 0.014898 0.025789 -0.025590 0.039266 -0.002526 -0.012329 -0.011097 -0.000813 -0.007495 -0.018501 0.003803 0.014698 1.833815 1.617833 0.090540 -0.262160 1.963178 -0.391114 1.920434 0.000386 39 H 3.211479 4.454114 17.663211 0.122388 1.325604 0.98081846E+01 0.10046409E+03 1.943970 1.796041 -1.011511 2.404233 0.997171 3.481715 9.683618 0.484851 1.233319 -0.721613 -0.029514 0.007464 0.026324 0.040246 -0.006857 -0.013728 -0.004441 0.001015 0.003632 -0.017208 0.002735 0.014473 2.021218 2.219220 -0.173523 -0.576522 1.825430 -0.020077 2.019003 0.000217 40 H 4.453259 2.479916 17.908010 0.112786 1.196930 0.86881243E+01 0.86922074E+02 1.837527 1.699759 -1.290333 2.261516 0.994084 3.688911 10.367197 0.490933 1.247039 -0.714753 -0.008820 -0.026454 0.025755 0.037959 0.001027 -0.006936 -0.007487 0.001624 0.013809 -0.009085 -0.003195 0.012280 1.924141 1.765084 0.082614 -0.367679 1.954768 -0.489742 2.052571 -0.000027 41 H 4.546900 6.495921 26.827492 0.116258 1.155965 0.82821778E+01 0.82371753E+02 1.836854 1.691755 -1.286221 2.266338 0.994429 3.727857 10.653983 0.475237 1.295871 -0.703656 0.030401 -0.024518 -0.004594 0.039325 -0.010156 -0.002449 0.001218 0.006732 0.006133 -0.011736 0.001201 0.010535 1.923366 2.047310 -0.679259 0.023028 2.121784 0.087671 1.601004 0.000344 42 H 3.279377 7.178777 24.997774 0.116491 1.303221 0.97601018E+01 0.99414217E+02 1.894715 1.772537 -0.873484 2.464255 0.998862 3.398179 9.291552 0.498132 1.207167 -0.728662 0.007323 -0.015431 -0.032254 0.036498 -0.010454 0.000342 0.005601 0.002811 0.027013 -0.015861 0.004073 0.011788 1.929919 1.606097 -0.207255 -0.119114 1.762947 0.358121 2.420714 -0.000166 43 H 1.145504 9.631649 27.304537 0.115985 1.277833 0.93089014E+01 0.94382985E+02 1.911663 1.758327 -1.000324 2.404689 0.997116 3.528298 9.855188 0.485041 1.245466 -0.717785 -0.030824 0.024041 0.004221 0.039318 -0.014033 0.000903 0.004519 0.003814 0.004951 -0.015906 0.002116 0.013790 1.989770 2.152021 -0.583461 -0.174808 1.946021 0.142599 1.871269 -0.000036 44 H 2.435295 8.981246 29.193885 0.112675 1.249918 0.92520841E+01 0.93674057E+02 1.863889 1.734972 -1.280947 2.262817 0.994270 3.679308 10.273507 0.495849 1.220047 -0.721414 -0.007428 0.011984 0.034443 0.037217 -0.005788 -0.003058 0.008226 -0.000755 0.012471 -0.009255 -0.003078 0.012333 1.937967 1.727218 -0.260266 -0.158860 1.695880 0.356376 2.390804 0.000031 45 H 6.316079 3.924055 11.850797 0.120377 1.102529 0.78489338E+01 0.76146925E+02 1.717461 1.602017 -0.962063 2.423903 0.998443 3.370325 9.164978 0.514884 1.226182 -0.721640 -0.015025 0.006439 0.036702 0.040178 -0.010956 -0.006656 0.002703 0.005724 0.021188 -0.015041 0.000623 0.014418 1.787938 1.468624 -0.114726 -0.203299 1.448908 0.160687 2.446281 0.000503 46 H 5.182913 4.748891 9.999110 0.122398 1.229445 0.90797900E+01 0.90184266E+02 1.773313 1.672941 -0.869431 2.470696 0.999009 3.229053 8.518034 0.533500 1.155891 -0.741879 -0.028737 0.026175 0.007539 0.039595 -0.015458 -0.003830 0.003838 0.004259 0.020203 -0.018977 0.003422 0.015555 1.790734 1.941608 -0.481007 -0.026484 1.816139 0.030084 1.614455 0.000327 47 H 7.605992 2.623249 7.588778 0.119188 1.216580 0.88597957E+01 0.87148341E+02 1.733386 1.629430 -0.864866 2.469269 0.998991 3.203638 8.312152 0.554105 1.123774 -0.749806 0.013051 -0.011024 -0.034374 0.038385 -0.014381 -0.003163 0.003961 0.006326 0.026752 -0.019228 0.004627 0.014600 1.764068 1.530953 -0.123587 -0.192817 1.479736 0.161659 2.281515 -0.000014 48 H 8.834084 1.878192 9.424773 0.127421 1.198614 0.87493899E+01 0.86120563E+02 1.740667 1.637117 -1.008836 2.406555 0.998113 3.225094 8.475509 0.541706 1.148717 -0.742866 0.031218 -0.027980 -0.006993 0.042501 -0.013514 -0.005438 0.007638 0.003117 0.007560 -0.015160 -0.002684 0.017844 1.780243 2.035438 -0.473342 -0.047490 1.754376 -0.000886 1.550914 0.000389 49 H 1.439526 10.253657 0.731259 0.119364 1.175596 0.82178124E+01 0.81248153E+02 1.827155 1.660586 -1.317110 2.247697 0.994821 3.680375 10.351601 0.492324 1.258339 -0.711673 -0.030180 -0.008027 0.023615 0.039153 -0.000798 -0.008077 0.004331 0.004071 -0.014294 -0.010532 0.000511 0.010020 1.946527 2.187011 0.358360 -0.590618 1.685050 -0.176415 1.967518 0.000333 50 H 2.656599 12.275181 1.082766 0.124587 1.236822 0.90796419E+01 0.90389686E+02 1.797910 1.685731 -0.834915 2.487521 0.999299 3.243820 8.631277 0.524224 1.173651 -0.737362 -0.014881 0.025797 0.025578 0.039257 0.002543 -0.012326 0.011093 -0.000817 -0.007498 -0.018504 0.003822 0.014683 1.834686 1.618593 -0.090563 -0.262349 1.964134 0.391346 1.921332 -0.000073 51 H 0.919640 11.215064 29.413577 0.122376 1.325583 0.98083273E+01 0.10046861E+03 1.944165 1.796222 -1.011398 2.404276 0.997172 3.481995 9.685392 0.484746 1.233549 -0.721560 0.029505 0.007493 -0.026317 0.040240 0.006864 -0.013731 0.004446 0.000996 0.003624 -0.017221 0.002749 0.014472 2.021424 2.219418 0.173530 -0.576557 1.825657 0.020108 2.019197 -0.000124 52 H -0.322140 9.240866 29.168778 0.112705 1.196978 0.86884947E+01 0.86925842E+02 1.837525 1.699760 -1.289543 2.261856 0.994087 3.688853 10.366701 0.490953 1.246987 -0.714767 0.008811 -0.026449 -0.025764 0.037960 -0.000981 -0.006929 0.007520 0.001594 0.013735 -0.009131 -0.003137 0.012268 1.924142 1.765091 -0.082611 -0.367656 1.954787 0.489731 2.052547 0.000285 53 C -0.305090 0.542228 17.691457 0.605613 22.787733 0.24536257E+03 0.50501639E+04 7.431783 5.560093 -0.028491 2.055144 0.999229 21.931549 60.957293 0.629828 0.472484 -1.020837 -0.035201 -0.019710 -0.059795 0.072132 -0.069784 -0.018757 0.019421 -0.072792 -0.173197 -0.064242 -0.047427 0.111670 9.032742 9.322233 2.868295 3.075981 6.011156 0.865804 11.764836 0.002575 54 C 0.536814 0.942476 18.890346 -0.004024 36.659705 0.41034315E+03 0.94268429E+04 9.539153 6.683710 0.032614 2.020528 0.999263 26.569594 73.401015 0.653082 0.408243 -1.078788 0.023776 0.011153 0.039453 0.047395 -0.025676 -0.015306 0.002983 0.010634 -0.032121 -0.025552 -0.010181 0.035733 12.381288 12.391696 5.093743 5.141009 8.855024 1.348604 15.897144 -0.011018 55 C 0.271225 0.382670 20.142588 -0.084953 34.796519 0.42915116E+03 0.10081107E+05 9.384862 6.984564 0.018481 1.985234 0.999593 29.029116 84.083745 0.611658 0.426285 -1.055427 0.013521 0.020459 -0.001185 0.024552 -0.008215 -0.011822 0.003140 0.013820 -0.066370 -0.025377 0.000483 0.024893 11.319997 10.225685 4.376012 3.658911 9.028745 0.671489 14.705562 -0.002903 56 C 1.026454 0.789679 21.225354 -0.137438 34.800726 0.40218489E+03 0.92979354E+04 9.308969 6.693099 0.196880 2.041404 0.999750 29.032291 83.492418 0.634286 0.417696 -1.060545 -0.007072 -0.003282 -0.021477 0.022849 -0.014449 -0.010566 -0.010443 -0.000216 0.046652 -0.027367 0.006674 0.020693 11.497709 11.412936 5.439121 4.063474 9.701874 1.831505 13.378318 0.000703 57 C 2.004061 1.696998 21.090401 0.166357 42.000969 0.36426775E+03 0.81857476E+04 10.658151 6.468926 -0.313223 1.929618 0.998829 25.449583 71.309974 0.632694 0.430799 -1.056202 0.017170 0.004338 0.024501 0.030231 -0.000254 0.025200 0.018196 0.017936 0.050956 -0.030229 -0.008920 0.039149 15.381632 13.516287 6.212869 7.226330 10.650785 3.971344 21.977824 -0.003345 58 C 3.947112 11.284026 11.518121 -0.132040 36.550132 0.43350971E+03 0.10203054E+05 9.669812 6.977179 0.172793 2.032617 0.999502 29.353276 84.935673 0.617992 0.421107 -1.059299 0.010453 0.022049 0.020492 0.031865 0.007674 -0.004716 0.008726 0.011457 -0.082653 -0.030394 0.007040 0.023354 12.088053 10.168015 3.662996 2.833804 7.983386 0.271450 18.112757 0.015329 59 C 4.713772 11.676161 12.647964 -0.104633 35.282820 0.42759577E+03 0.10050862E+05 9.488478 6.985518 -0.045943 1.959758 0.999565 29.457895 85.781214 0.608893 0.427952 -1.052781 -0.012384 0.011546 -0.022799 0.028399 -0.025039 -0.008765 -0.002715 0.004641 0.017915 -0.029897 0.006412 0.023486 11.594641 12.010365 5.161978 3.183225 8.988715 0.798839 13.784843 -0.001331 60 C 2.760048 2.190548 22.261044 -0.087241 84.070083 0.49051820E+03 0.11784637E+05 15.845478 7.375917 0.379711 2.072426 0.999745 29.776793 84.164402 0.612967 0.415918 -1.073616 -0.066075 -0.042088 -0.096220 0.124079 -0.019508 -0.053616 -0.034842 -0.022467 -0.113576 -0.086890 0.040633 0.046257 25.866997 21.281224 8.766828 20.391565 14.531209 14.062161 41.788556 -0.002180 61 C 6.462936 4.294555 27.715674 0.558192 24.757771 0.27019582E+03 0.56954699E+04 7.839032 5.821370 -0.182518 1.983388 0.999320 23.049954 64.778602 0.617806 0.470330 -1.022271 0.018228 0.011299 0.042740 0.047819 -0.072387 -0.031643 0.004982 -0.013018 -0.160582 -0.072316 -0.031185 0.103501 9.522534 8.106799 2.866993 2.559809 7.336185 1.619240 13.124619 -0.003025 62 C 5.665257 3.832106 26.513647 0.002362 36.525631 0.43698854E+03 0.10220433E+05 9.627359 6.997224 -0.062482 1.992431 0.999457 26.997024 75.792190 0.623296 0.420158 -1.068719 -0.024936 -0.019677 -0.029338 0.043240 -0.013784 -0.010210 -0.003450 -0.021369 -0.019348 -0.021718 0.000971 0.020746 12.133536 10.292678 3.717992 4.110540 8.200514 2.794763 17.907415 0.001301 63 C 4.516789 3.057302 26.670569 -0.096970 33.697479 0.42428843E+03 0.99292406E+04 9.132986 6.918998 0.055657 1.992363 0.999674 29.086817 83.835392 0.618578 0.423113 -1.058387 0.002379 0.010209 -0.018311 0.021099 -0.002384 -0.016269 -0.006579 -0.010444 0.020451 -0.020328 0.002051 0.018277 10.927673 9.530560 3.607656 2.946213 7.933968 2.313939 15.318492 0.001817 64 C 3.813927 2.607022 25.578388 -0.133692 34.748347 0.41981728E+03 0.97846643E+04 9.276201 6.830473 0.198118 2.037579 0.999772 29.136282 83.417810 0.630591 0.416747 -1.063922 0.013917 0.006365 0.009429 0.017975 0.015755 -0.013182 -0.001751 0.006820 -0.039913 -0.020581 -0.005575 0.026157 11.449920 8.714086 3.064250 3.192082 7.655278 2.120564 17.980396 -0.001342 65 C 4.184465 3.034314 24.297899 0.156976 42.976853 0.37894082E+03 0.86019575E+04 10.828814 6.616263 -0.344736 1.915811 0.998701 25.784454 72.669187 0.622866 0.433197 -1.054493 -0.013319 -0.010793 -0.019864 0.026239 0.003293 0.021680 0.016272 0.007846 0.055823 -0.023375 -0.013030 0.036405 15.651540 13.208581 5.598023 7.718290 10.034926 5.463233 23.711112 -0.000047 66 C 5.258244 3.853741 24.153530 -0.135478 34.059834 0.40802157E+03 0.94336612E+04 9.104224 6.707733 0.233957 2.049667 0.999797 28.895021 82.151563 0.640633 0.413523 -1.066957 0.012931 0.001032 0.023857 0.027156 -0.001542 -0.017189 -0.006676 -0.014054 0.049236 -0.023544 -0.001571 0.025115 11.052831 10.719521 4.334150 3.601725 8.317010 2.789263 14.121963 -0.001457 67 C 6.004709 4.286442 25.239435 -0.098740 33.044555 0.41562792E+03 0.96574369E+04 8.956063 6.810984 0.150085 2.024226 0.999707 28.792554 82.159561 0.629800 0.418549 -1.063361 -0.016919 -0.007731 -0.006749 0.019789 0.005131 -0.012076 -0.002439 -0.008234 -0.053646 -0.023105 0.005679 0.017426 10.608818 9.206361 3.098638 2.497242 7.439811 1.945418 15.180281 0.001311 68 C 3.433246 2.566457 23.161779 -0.093105 84.541106 0.48418462E+03 0.11610482E+05 15.884665 7.334178 0.339498 2.058564 0.999741 29.889081 84.776767 0.613117 0.416604 -1.071719 0.074238 0.036211 0.096086 0.126708 -0.018757 -0.060501 -0.032220 -0.015556 -0.099102 -0.088392 0.035865 0.052526 25.849251 20.893645 8.650037 20.193750 14.601697 14.307763 42.052412 -0.005641 69 C -0.292724 11.973642 14.738173 0.590881 24.062846 0.25497003E+03 0.52982606E+04 7.712483 5.661875 -0.074091 2.034644 0.999219 22.265915 62.171978 0.625172 0.471479 -1.021435 -0.037529 0.050488 -0.008374 0.063463 0.039535 0.060397 0.048177 0.046963 0.147896 -0.073007 -0.040362 0.113370 9.717236 10.398942 -5.129753 -1.577842 12.091125 -1.016786 6.661640 0.001913 70 C 0.462223 10.694471 14.942172 0.004124 35.515969 0.38322550E+03 0.86726431E+04 9.375165 6.480430 0.049360 2.034968 0.999316 26.116685 72.097112 0.658604 0.410946 -1.074778 0.028353 -0.025859 0.000937 0.038385 0.019725 0.016657 0.019228 0.017009 0.034803 -0.029034 -0.009510 0.038544 12.495995 12.951988 -6.945835 -2.614261 15.909072 -1.636773 8.626926 -0.003911 71 C 0.101155 9.838534 15.886847 -0.087790 34.948998 0.41802786E+03 0.97584738E+04 9.438452 6.906076 -0.021316 1.975189 0.999554 28.845002 83.370600 0.613254 0.427847 -1.054146 0.030948 -0.018887 0.000220 0.036257 0.011830 0.006584 0.026201 0.015353 0.003209 -0.030847 0.000729 0.030118 11.849125 11.180408 -5.561904 -2.277296 15.367952 -1.989575 8.999015 0.000310 72 C 0.839185 8.628324 16.115954 -0.133638 35.812752 0.41438143E+03 0.96224484E+04 9.466384 6.775651 0.230779 2.052440 0.999727 28.909716 82.501715 0.634874 0.415464 -1.065197 -0.020673 0.025501 -0.004238 0.033100 0.006569 -0.000543 -0.015189 -0.020747 0.004994 -0.014793 -0.007426 0.022219 12.239868 13.044793 -6.696212 -2.627854 15.594915 -0.884333 8.079897 -0.002720 73 C 1.934544 8.390339 15.381556 0.156520 44.417969 0.37790741E+03 0.85728941E+04 11.034461 6.586530 -0.378405 1.902485 0.998528 25.900850 72.980323 0.627198 0.430486 -1.056119 0.019057 -0.013017 -0.001460 0.023125 -0.019487 0.011874 -0.006866 -0.035458 -0.050814 -0.026509 -0.010627 0.037136 16.716340 16.381819 -11.188512 -1.102325 24.258198 -3.572780 9.509003 -0.002254 74 C 2.295518 9.267910 14.305066 -0.146475 37.329305 0.45029801E+03 0.10687348E+05 9.768190 7.084863 0.186626 2.030553 0.999546 29.774640 86.200466 0.617365 0.418017 -1.062441 -0.011560 0.002460 0.006994 0.013734 -0.004464 -0.016873 0.006177 0.016038 -0.009026 -0.015574 -0.007444 0.023018 12.387661 10.716397 -4.683787 -1.806420 16.751222 -3.921170 9.695363 -0.002922 75 C 1.536561 10.421328 14.154421 -0.095003 36.268802 0.42451059E+03 0.99624834E+04 9.679896 6.966931 -0.051526 1.959800 0.999677 29.294278 85.298109 0.608697 0.428771 -1.052046 -0.011036 -0.010301 0.027749 0.031589 0.024849 0.016458 0.000814 -0.005275 0.034011 -0.033862 0.005423 0.028438 12.226188 13.390421 -5.629504 -3.520563 14.097576 -1.401127 9.190566 0.000445 76 C 2.763937 7.255852 15.613801 -0.096485 91.422129 0.51161880E+03 0.12424622E+05 16.635188 7.509271 0.348542 2.053970 0.999824 30.357910 86.336770 0.610224 0.413314 -1.075049 -0.065056 0.093303 -0.015749 0.114830 0.063728 -0.012297 0.017376 0.040659 0.130196 -0.091938 0.045130 0.046809 28.684822 26.463116 -26.175341 3.777529 49.512006 -6.097293 10.079343 -0.007026 77 C 4.436210 7.303178 29.385331 0.605683 22.784383 0.24533085E+03 0.50493170E+04 7.430940 5.559697 -0.028241 2.055267 0.999229 21.929576 60.949427 0.629860 0.472478 -1.020847 0.035213 -0.019765 0.059873 0.072217 0.069771 -0.018773 -0.019416 -0.073051 -0.173323 -0.064306 -0.047430 0.111736 9.031215 9.320588 -2.867835 3.074725 6.010692 -0.865242 11.762366 -0.002998 78 C 3.594306 7.703426 28.186442 -0.003943 36.652556 0.41027804E+03 0.94249220E+04 9.537856 6.683197 0.032862 2.020650 0.999262 26.566809 73.390358 0.653108 0.408246 -1.078793 -0.023715 0.011248 -0.039563 0.047477 0.025824 -0.015352 -0.002867 0.010620 -0.032687 -0.025745 -0.010169 0.035914 12.378537 12.389285 -5.093070 5.138415 8.854253 -1.347483 15.892072 0.029461 79 C 3.859894 7.143620 26.934199 -0.084659 34.781847 0.42897132E+03 0.10075762E+05 9.382340 6.983246 0.018452 1.985345 0.999592 29.021202 84.054406 0.611700 0.426302 -1.055422 -0.013534 0.020388 0.001216 0.024501 0.008360 -0.011841 -0.003146 0.013660 -0.066284 -0.025364 0.000422 0.024941 11.315986 10.221765 -4.374244 3.656126 9.026421 -0.670055 14.699770 0.004487 80 C 3.104666 7.550629 25.851433 -0.137295 34.786058 0.40204128E+03 0.92936182E+04 9.306030 6.691772 0.197589 2.041720 0.999750 29.025281 83.462869 0.634379 0.417679 -1.060574 0.007056 -0.003328 0.021468 0.022841 0.014497 -0.010617 0.010446 -0.000356 0.046303 -0.027395 0.006781 0.020614 11.492740 11.407655 -5.436350 4.059846 9.698513 -1.829232 13.372052 0.004000 81 C 2.127058 8.457948 25.986387 0.166236 41.990163 0.36425704E+03 0.81852112E+04 10.655442 6.468340 -0.312432 1.929852 0.998831 25.448103 71.297834 0.632813 0.430734 -1.056273 -0.017097 0.004305 -0.024434 0.030130 0.000291 0.025199 -0.018196 0.017826 0.051010 -0.030234 -0.008901 0.039135 15.375526 13.511032 -6.210365 7.221130 10.647796 -3.968086 21.967750 0.011365 82 C 4.383195 4.523076 4.174142 -0.132452 36.566538 0.43371012E+03 0.10209046E+05 9.672852 6.978852 0.172634 2.032486 0.999501 29.360671 84.964971 0.617904 0.421114 -1.059285 -0.010477 0.021937 -0.020449 0.031767 -0.007870 -0.004581 -0.008790 0.011474 -0.082288 -0.030296 0.006842 0.023454 12.092997 10.171135 -3.663994 2.836358 7.985616 -0.272198 18.122239 -0.002852 83 C 3.616534 4.915211 3.044299 -0.104434 35.287594 0.42765564E+03 0.10052748E+05 9.489723 6.986270 -0.046911 1.959381 0.999565 29.460647 85.794786 0.608818 0.427984 -1.052748 0.012296 0.011589 0.022879 0.028442 0.024914 -0.008798 0.002804 0.004530 0.018327 -0.029872 0.006579 0.023294 11.596650 12.011636 -5.162443 3.184440 8.989830 -0.799167 13.788483 -0.001006 84 C 1.371072 8.951498 24.815744 -0.086545 83.945251 0.48989216E+03 0.11765452E+05 15.830151 7.370813 0.380768 2.072997 0.999745 29.756573 84.083388 0.613248 0.415874 -1.073680 0.066082 -0.041996 0.096016 0.123894 0.019930 -0.053618 0.034664 -0.022519 -0.114257 -0.087047 0.041170 0.045877 25.838109 21.258414 -8.756670 20.366932 14.516584 -14.045421 41.739331 0.030597 85 C -2.331817 11.055505 19.361113 0.558034 24.754606 0.27017155E+03 0.56947684E+04 7.837843 5.820752 -0.182053 1.983556 0.999319 23.049785 64.774742 0.617902 0.470273 -1.022314 -0.018213 0.011324 -0.042845 0.047913 0.072509 -0.031433 -0.005081 -0.012770 -0.160765 -0.072140 -0.031479 0.103619 9.520437 8.105211 -2.866287 2.558422 7.335020 -1.618222 13.121082 -0.003632 86 C -1.534138 10.593056 20.563141 0.003171 36.504803 0.43672362E+03 0.10212788E+05 9.624764 6.995922 -0.063793 1.992184 0.999456 26.986018 75.758318 0.623238 0.420257 -1.068646 0.025057 -0.019532 0.029345 0.043249 0.014174 -0.010520 0.003316 -0.021895 -0.020330 -0.022241 0.000833 0.021409 12.129043 10.289062 -3.716338 4.107822 8.198079 -2.792953 17.899989 0.028560 87 C -0.385670 9.818252 20.406218 -0.096806 33.678862 0.42405310E+03 0.99221174E+04 9.129215 6.916908 0.056150 1.992670 0.999674 29.076485 83.792176 0.618710 0.423092 -1.058426 -0.002394 0.010172 0.018217 0.021001 0.002528 -0.016228 0.006466 -0.010469 0.019773 -0.020314 0.002281 0.018033 10.921909 9.526169 -3.605682 2.943386 7.930690 -2.311927 15.308867 0.000199 88 C 0.317192 9.367972 21.498400 -0.133429 34.726823 0.41958129E+03 0.97774283E+04 9.271543 6.828122 0.199156 2.038003 0.999773 29.126025 83.370979 0.630783 0.416694 -1.063994 -0.013910 0.006373 -0.009435 0.017975 -0.015548 -0.013243 0.001875 0.006869 -0.040183 -0.020570 -0.005516 0.026085 11.442408 8.709094 -3.062118 3.188414 7.651458 -2.118212 17.966673 0.013076 89 C -0.053346 9.795264 22.778888 0.156924 42.964605 0.37892007E+03 0.86011561E+04 10.826199 6.615814 -0.344091 1.916023 0.998702 25.782069 72.655203 0.622941 0.433162 -1.054541 0.013287 -0.010700 0.019747 0.026095 -0.003215 0.021676 -0.016299 0.007806 0.055627 -0.023437 -0.012919 0.036355 15.645512 13.204190 -5.595945 7.713626 10.032290 -5.460274 23.700055 0.013146 90 C -1.127125 10.614692 22.923257 -0.135292 34.045538 0.40786826E+03 0.94290647E+04 9.101261 6.706249 0.234732 2.049979 0.999798 28.888572 82.123929 0.640747 0.413495 -1.066994 -0.012839 0.001140 -0.023861 0.027119 0.001627 -0.017268 0.006709 -0.014173 0.048601 -0.023631 -0.001380 0.025010 11.048070 10.714798 -4.331760 3.598718 8.313883 -2.787151 14.115529 0.010749 91 C -1.873589 11.047392 21.837352 -0.098532 33.028875 0.41541863E+03 0.96512524E+04 8.953203 6.809278 0.150374 2.024465 0.999707 28.783408 82.124883 0.629884 0.418550 -1.063372 0.016914 -0.007592 0.006697 0.019712 -0.004820 -0.012073 0.002466 -0.008281 -0.053743 -0.023134 0.005951 0.017183 10.604626 9.202767 -3.097096 2.495343 7.437272 -1.944103 15.173838 0.000968 92 C 0.697873 9.327407 23.915008 -0.092359 84.414407 0.48356028E+03 0.11591374E+05 15.869129 7.329020 0.340785 2.059206 0.999740 29.868234 84.693035 0.613408 0.416555 -1.071787 -0.074061 0.036163 -0.095962 0.126497 0.019132 -0.060504 0.032072 -0.015706 -0.099893 -0.088573 0.036240 0.052333 25.820186 20.871532 -8.640206 20.169386 14.587083 -14.290771 42.001945 0.027041 93 C 8.623031 5.212692 0.954090 0.590897 24.065875 0.25499543E+03 0.52988968E+04 7.713076 5.662124 -0.074183 2.034576 0.999220 22.266360 62.172961 0.625166 0.471474 -1.021442 0.037464 0.050450 0.008363 0.063393 -0.039659 0.060205 -0.048202 0.046837 0.148046 -0.073097 -0.040187 0.113284 9.718446 10.399959 5.130811 -1.577792 12.093314 1.016983 6.662065 -0.002415 94 C 7.868083 3.933521 0.750090 0.003792 35.525032 0.38332371E+03 0.86753908E+04 9.376387 6.480956 0.049912 2.035080 0.999317 26.121112 72.110691 0.658626 0.410907 -1.074807 -0.028236 -0.025897 -0.000990 0.038327 -0.019446 0.016481 -0.019075 0.016978 0.034437 -0.028742 -0.009397 0.038139 12.498524 12.955295 6.948479 -2.614842 15.912369 1.636276 8.627908 0.009703 95 C 4.029964 3.077584 31.189941 -0.087670 34.953538 0.41807257E+03 0.97599174E+04 9.439853 6.906802 -0.021939 1.974970 0.999554 28.846491 83.380492 0.613166 0.427891 -1.054104 -0.030995 -0.018882 -0.000197 0.036294 -0.011779 0.006521 -0.026148 0.015436 0.003345 -0.030818 0.000808 0.030009 11.851773 11.182943 5.564395 -2.277265 15.372197 1.989861 9.000178 0.000949 96 C 3.291935 1.867374 30.960834 -0.133795 35.823240 0.41448774E+03 0.96257461E+04 9.468769 6.776773 0.230736 2.052405 0.999727 28.913998 82.523425 0.634772 0.415495 -1.065153 0.020654 0.025517 0.004167 0.033092 -0.006436 -0.000593 0.015259 -0.020840 0.004925 -0.014703 -0.007584 0.022287 12.243980 13.049244 6.699425 -2.628707 15.600571 0.884540 8.082124 0.005525 97 C 6.395762 1.629389 0.310707 0.156538 44.425963 0.37792791E+03 0.85736382E+04 11.036304 6.586987 -0.378613 1.902419 0.998527 25.902437 72.990510 0.627125 0.430523 -1.056076 -0.019118 -0.013098 0.001427 0.023218 0.019520 0.011820 0.006917 -0.035470 -0.050742 -0.026447 -0.010715 0.037163 16.720466 16.386092 11.192396 -1.102475 24.264597 3.573450 9.510708 0.004372 98 C 6.034788 2.506960 1.387196 -0.146488 37.336783 0.45037858E+03 0.10689932E+05 9.770154 7.085909 0.186148 2.030404 0.999545 29.776902 86.214817 0.617254 0.418066 -1.062391 0.011567 0.002489 -0.006964 0.013729 0.004556 -0.016905 -0.006143 0.016001 -0.009113 -0.015571 -0.007491 0.023062 12.390897 10.718818 4.685460 -1.806572 16.756050 3.922737 9.697824 0.006737 99 C 6.793746 3.660378 1.537842 -0.095218 36.276525 0.42461038E+03 0.99653998E+04 9.681147 6.967656 -0.050905 1.959944 0.999677 29.297987 85.311063 0.608678 0.428760 -1.052055 0.010990 -0.010400 -0.027715 0.031576 -0.024798 0.016337 -0.000617 -0.005374 0.034122 -0.033854 0.005663 0.028191 12.228200 13.392719 5.630777 -3.521285 14.099761 1.401179 9.192119 -0.000611 100 C 5.566370 0.494902 0.078461 -0.096838 91.496764 0.51196397E+03 0.12435401E+05 16.644379 7.512241 0.348021 2.053701 0.999824 30.368298 86.381454 0.610035 0.413362 -1.074991 0.065136 0.093417 0.015756 0.114968 -0.063632 -0.012493 -0.017220 0.040713 0.130241 -0.091862 0.045100 0.046762 28.703017 26.480272 26.193539 3.779724 49.544107 6.100793 10.084671 0.013490 101 C 6.535803 12.979672 13.693068 0.606762 22.770065 0.24512597E+03 0.50444079E+04 7.428020 5.557270 -0.028590 2.055042 0.999230 21.933193 60.969561 0.629971 0.472460 -1.020783 0.035466 0.019672 0.059939 0.072371 -0.070139 -0.018401 0.019547 -0.072920 -0.172870 -0.063916 -0.048017 0.111933 9.027790 9.317130 2.866446 3.073321 6.008662 0.864878 11.757579 -0.001198 102 C 5.693899 12.579424 12.494179 -0.002208 36.638622 0.40994574E+03 0.94159580E+04 9.538779 6.682585 0.028915 2.019657 0.999257 26.551802 73.358404 0.652791 0.408502 -1.078557 -0.023418 -0.011003 -0.039775 0.047450 -0.026571 -0.015985 0.003097 0.010063 -0.035396 -0.026540 -0.010659 0.037199 12.381789 12.395594 5.096570 5.141974 8.856189 1.349858 15.893583 0.018756 103 C 5.959488 13.139230 11.241937 -0.083972 34.771489 0.42875433E+03 0.10069458E+05 9.381089 6.981811 0.016439 1.984784 0.999592 29.012633 84.026361 0.611716 0.426343 -1.055390 -0.013183 -0.020484 0.001553 0.024409 -0.008963 -0.011814 0.003324 0.013386 -0.066415 -0.025399 0.000071 0.025328 11.315432 10.221784 4.373750 3.658384 9.024342 0.671389 14.700170 0.002993 104 C 5.204259 12.732221 10.159171 -0.137868 34.805939 0.40229353E+03 0.93008684E+04 9.308653 6.693201 0.198228 2.041686 0.999753 29.037971 83.504579 0.634410 0.417596 -1.060632 0.007010 0.003207 0.021408 0.022753 -0.014410 -0.010664 -0.010605 -0.000235 0.046056 -0.027380 0.006734 0.020645 11.496514 11.411051 5.437745 4.061808 9.700694 1.829735 13.377795 0.003791 105 C 4.226652 11.824902 10.294124 0.166107 42.001399 0.36435926E+03 0.81881472E+04 10.657525 6.469364 -0.312626 1.929727 0.998832 25.452235 71.314039 0.632740 0.430749 -1.056255 -0.016964 -0.004210 -0.024254 0.029896 -0.000377 0.025248 0.018237 0.017910 0.051158 -0.030362 -0.008841 0.039203 15.379431 13.514480 6.211917 7.223503 10.649875 3.969177 21.973940 0.009107 106 C 2.283601 2.237874 19.866404 -0.132539 36.561105 0.43366062E+03 0.10207426E+05 9.671524 6.978236 0.173012 2.032669 0.999498 29.357845 84.950462 0.617970 0.421088 -1.059318 -0.010372 -0.021958 -0.020499 0.031780 0.007969 -0.004421 0.008856 0.011635 -0.081906 -0.030186 0.006668 0.023518 12.091051 10.168985 3.662764 2.835511 7.984120 0.272080 18.120048 -0.005650 107 C 1.516941 1.845739 18.736561 -0.103904 35.268353 0.42742749E+03 0.10045756E+05 9.485784 6.984145 -0.047011 1.959426 0.999565 29.450633 85.750647 0.608963 0.427952 -1.052798 0.012379 -0.011732 0.022940 0.028585 -0.024919 -0.008919 -0.002862 0.004460 0.018592 -0.029967 0.006679 0.023288 11.591096 12.005429 5.159085 3.182579 8.985536 0.798701 13.782322 -0.000816 108 C 3.470665 11.331352 9.123481 -0.085807 83.884101 0.48950914E+03 0.11753865E+05 15.823241 7.367933 0.381392 2.073334 0.999744 29.743840 84.036799 0.613373 0.415874 -1.073688 0.065907 0.041926 0.095829 0.123631 -0.020148 -0.053680 -0.034650 -0.022684 -0.115031 -0.087290 0.041485 0.045806 25.827422 21.249922 8.752757 20.358517 14.510309 14.039070 41.722035 0.025247 109 C -0.232223 9.227345 3.668851 0.558294 24.755312 0.27019701E+03 0.56955634E+04 7.838894 5.821731 -0.183570 1.983109 0.999316 23.049474 64.779961 0.617725 0.470387 -1.022230 -0.017913 -0.011665 -0.042934 0.047961 -0.072545 -0.031552 0.005108 -0.012961 -0.160820 -0.072260 -0.031438 0.103698 9.521376 8.105789 2.866430 2.557978 7.336362 1.618690 13.121976 -0.003717 110 C 0.565456 9.689794 4.870878 0.003290 36.497990 0.43665368E+03 0.10210809E+05 9.623995 6.995687 -0.064235 1.992125 0.999454 26.983004 75.750171 0.623201 0.420296 -1.068614 0.025195 0.019414 0.029348 0.043278 -0.014292 -0.010620 -0.003276 -0.022064 -0.020548 -0.022408 0.000808 0.021600 12.127472 10.287683 3.715865 4.106512 8.197588 2.792644 17.897146 0.023967 111 C 1.713924 10.464598 4.713956 -0.096739 33.674250 0.42399416E+03 0.99204109E+04 9.128612 6.916562 0.056656 1.992889 0.999674 29.073424 83.782448 0.618706 0.423109 -1.058414 -0.002332 -0.010322 0.018182 0.021038 -0.002509 -0.016248 -0.006371 -0.010622 0.019694 -0.020342 0.002356 0.017986 10.921052 9.525431 3.605511 2.943092 7.930352 2.311881 15.307373 0.000341 112 C 2.416786 10.914878 5.806137 -0.133319 34.722189 0.41952234E+03 0.97757391E+04 9.270898 6.827725 0.199221 2.038064 0.999773 29.123511 83.363215 0.630788 0.416705 -1.063985 -0.013888 -0.006392 -0.009414 0.017954 0.015494 -0.013291 -0.001825 0.006735 -0.040295 -0.020648 -0.005390 0.026038 11.441528 8.708549 3.062016 3.188077 7.651074 2.118060 17.964961 0.010297 113 C 2.046248 10.487586 7.086626 0.157032 42.955704 0.37886314E+03 0.85994453E+04 10.824549 6.615188 -0.343685 1.916174 0.998704 25.779252 72.642864 0.622995 0.433145 -1.054563 0.013241 0.010684 0.019708 0.026036 0.003145 0.021621 0.016303 0.007716 0.055502 -0.023446 -0.012822 0.036267 15.642797 13.201576 5.594522 7.711768 10.030470 5.458938 23.696346 0.010924 114 C 0.972469 9.668159 7.230995 -0.135091 34.032460 0.40771425E+03 0.94244301E+04 9.098727 6.704889 0.235192 2.050220 0.999798 28.881048 82.092622 0.640838 0.413484 -1.067022 -0.012831 -0.001128 -0.023835 0.027093 -0.001715 -0.017306 -0.006661 -0.014244 0.048401 -0.023691 -0.001261 0.024952 11.044533 10.711546 4.330196 3.597091 8.311556 2.786037 14.110496 0.008971 115 C 0.226004 9.235458 6.145090 -0.098472 33.020496 0.41532253E+03 0.96483165E+04 8.951418 6.808344 0.150967 2.024713 0.999707 28.778793 82.104690 0.629957 0.418532 -1.063399 0.016957 0.007499 0.006685 0.019710 0.004797 -0.012131 -0.002384 -0.008433 -0.053662 -0.023166 0.006005 0.017161 10.602060 9.200560 3.096112 2.493897 7.435748 1.943279 15.169871 0.001146 116 C 2.797467 10.955443 8.222746 -0.092335 84.393467 0.48344731E+03 0.11587931E+05 15.867023 7.328279 0.341063 2.059376 0.999741 29.863577 84.675758 0.613428 0.416568 -1.071784 -0.074066 -0.036104 -0.095819 0.126375 -0.019335 -0.060422 -0.031964 -0.015844 -0.100144 -0.088568 0.036431 0.052137 25.817367 20.868902 8.638775 20.167101 14.585034 14.288858 41.998165 0.021608 117 C 6.523437 1.548258 16.646352 0.590640 24.070134 0.25505882E+03 0.53006244E+04 7.714080 5.662896 -0.074512 2.034423 0.999220 22.271159 62.191865 0.625103 0.471485 -1.021421 0.037010 -0.050595 0.007942 0.063187 0.039587 0.060015 0.048320 0.046588 0.149100 -0.073184 -0.040101 0.113286 9.719260 10.399980 -5.130622 -1.578892 12.094280 -1.016530 6.663520 0.001513 118 C 5.768490 2.827429 16.442353 0.004232 35.510084 0.38316147E+03 0.86708447E+04 9.374361 6.480061 0.049654 2.035133 0.999316 26.113922 72.088387 0.658596 0.410968 -1.074762 -0.028489 0.025678 -0.001012 0.038367 0.019667 0.016553 0.019200 0.016769 0.035081 -0.028967 -0.009452 0.038420 12.494647 12.948612 -6.944682 -2.613368 15.909115 -1.637135 8.626213 -0.004054 119 C 6.129558 3.683366 15.497678 -0.087727 34.939095 0.41791063E+03 0.97549278E+04 9.436463 6.904963 -0.020266 1.975610 0.999555 28.839514 83.347781 0.613331 0.427829 -1.054170 -0.031095 0.018745 -0.000425 0.036310 0.011747 0.006525 0.026317 0.015068 0.003112 -0.030868 0.000735 0.030133 11.846149 11.176562 -5.559634 -2.276545 15.364601 -1.989498 8.997283 0.000769 120 C 5.391528 4.893576 15.268571 -0.133622 35.809526 0.41435354E+03 0.96215933E+04 9.465698 6.775360 0.230785 2.052460 0.999727 28.908456 82.495957 0.634900 0.415456 -1.065207 0.020612 -0.025550 0.004158 0.033090 0.006562 -0.000567 -0.015149 -0.020909 0.004967 -0.014789 -0.007444 0.022233 12.238669 13.043031 -6.695037 -2.627651 15.593472 -0.884387 8.079505 -0.002857 121 C 4.296169 5.131561 16.002969 0.156522 44.417541 0.37791134E+03 0.85729762E+04 11.034306 6.586516 -0.378441 1.902467 0.998528 25.900863 72.979512 0.627208 0.430480 -1.056126 -0.019076 0.013016 0.001443 0.023138 -0.019479 0.011865 -0.006861 -0.035509 -0.050708 -0.026501 -0.010626 0.037127 16.716073 16.381136 -11.188289 -1.102088 24.258044 -3.572960 9.509039 -0.001986 122 C 3.935195 4.253990 17.079459 -0.146529 37.329776 0.45030801E+03 0.10687569E+05 9.767954 7.084724 0.186604 2.030519 0.999547 29.775451 86.200744 0.617404 0.417992 -1.062465 0.011563 -0.002444 -0.006986 0.013729 -0.004482 -0.016883 0.006199 0.015953 -0.008921 -0.015575 -0.007439 0.023014 12.387388 10.715784 -4.684059 -1.806070 16.750955 -3.921136 9.695424 -0.002404 123 C 4.694152 3.100572 17.230104 -0.094935 36.265084 0.42447048E+03 0.99612166E+04 9.679078 6.966490 -0.051565 1.959807 0.999677 29.292027 85.287638 0.608737 0.428758 -1.052064 0.011036 0.010227 -0.027800 0.031611 0.024779 0.016440 0.000822 -0.005464 0.034122 -0.033822 0.005446 0.028377 12.225157 13.388231 -5.629865 -3.519589 14.097548 -1.400777 9.189694 0.000182 124 C 3.466776 6.266048 15.770724 -0.096389 91.408035 0.51154521E+03 0.12422326E+05 16.633319 7.508563 0.348750 2.054057 0.999824 30.356021 86.328239 0.610276 0.413296 -1.075066 0.065090 -0.093291 0.015695 0.114831 0.063716 -0.012289 0.017353 0.040613 0.130240 -0.091921 0.045108 0.046813 28.681360 26.459869 -26.171991 3.777151 49.505894 -6.096659 10.078316 -0.007321 125 C 1.794503 6.218722 1.999194 0.606363 22.769446 0.24511863E+03 0.50441351E+04 7.428156 5.557383 -0.028760 2.055131 0.999229 21.928248 60.951761 0.629941 0.472493 -1.020782 -0.035365 0.019576 -0.059957 0.072311 0.069881 -0.018488 -0.019406 -0.072847 -0.172823 -0.063966 -0.047695 0.111661 9.028211 9.317555 -2.866644 3.073889 6.008849 -0.865035 11.758227 0.002019 126 C 2.636407 5.818474 3.198083 -0.003199 36.655633 0.41019456E+03 0.94230085E+04 9.540766 6.683963 0.029912 2.019818 0.999259 26.562214 73.389985 0.652825 0.408422 -1.078621 0.023480 -0.011236 0.039747 0.047512 0.026188 -0.015690 -0.002946 0.010433 -0.034140 -0.026163 -0.010406 0.036568 12.384644 12.397156 -5.096972 5.143495 8.857766 -1.350091 15.899012 -0.005258 127 C 2.370819 6.378280 4.450326 -0.084518 34.789193 0.42901226E+03 0.10077134E+05 9.384210 6.983857 0.017100 1.984867 0.999593 29.023169 84.066457 0.611627 0.426336 -1.055383 0.013250 -0.020543 -0.001428 0.024487 0.008535 -0.011756 -0.003270 0.013564 -0.066315 -0.025338 0.000312 0.025026 11.319623 10.225585 -4.375842 3.659801 9.027974 -0.671942 14.705311 -0.002157 128 C 3.126047 5.971271 5.533092 -0.137770 34.809855 0.40231254E+03 0.93015715E+04 9.310072 6.693809 0.197393 2.041449 0.999752 29.038362 83.511391 0.634306 0.417652 -1.060579 -0.007062 0.003151 -0.021401 0.022756 0.014418 -0.010621 0.010537 -0.000211 0.046494 -0.027387 0.006669 0.020717 11.499142 11.414004 -5.439528 4.063910 9.702821 -1.831335 13.380599 0.001333 129 C 4.103655 5.063952 5.398138 0.166283 42.005327 0.36432492E+03 0.81873590E+04 10.658862 6.469414 -0.313339 1.929530 0.998830 25.451844 71.317887 0.632672 0.430797 -1.056203 0.017009 -0.004312 0.024378 0.030036 0.000342 0.025223 -0.018209 0.017883 0.051038 -0.030298 -0.008860 0.039158 15.382854 13.517263 -6.213298 7.226813 10.651514 -3.971235 21.979784 -0.002060 130 C 1.847518 8.998824 27.210383 -0.132306 36.548898 0.43353252E+03 0.10203578E+05 9.669243 6.977203 0.173107 2.032753 0.999499 29.352718 84.930006 0.618021 0.421087 -1.059327 0.010425 -0.021931 0.020503 0.031781 -0.007854 -0.004517 -0.008848 0.011395 -0.082192 -0.030277 0.006875 0.023402 12.086845 10.166202 -3.662017 2.832912 7.982690 -0.270952 18.111643 0.020635 131 C 2.614179 8.606689 28.340226 -0.103947 35.264083 0.42739174E+03 0.10044643E+05 9.484894 6.983821 -0.046599 1.959590 0.999565 29.448568 85.741724 0.608985 0.427948 -1.052807 -0.012356 -0.011698 -0.022926 0.028550 0.024902 -0.008873 0.002846 0.004380 0.018479 -0.029913 0.006647 0.023267 11.589222 12.003882 -5.158769 3.180807 8.985194 -0.797866 13.778591 -0.001182 132 C 4.859641 4.570402 6.568781 -0.086691 84.004897 0.49014393E+03 0.11773221E+05 15.837796 7.372948 0.380306 2.072759 0.999745 29.764465 84.116759 0.613119 0.415901 -1.073643 -0.066052 0.041972 -0.095984 0.123844 0.019771 -0.053620 0.034787 -0.022605 -0.114184 -0.087055 0.040969 0.046085 25.854345 21.271425 -8.762450 20.381419 14.524272 -14.054697 41.767338 0.001171 133 C 8.562530 2.466395 12.023412 0.558165 24.760479 0.27025616E+03 0.56971417E+04 7.840096 5.822415 -0.184409 1.982806 0.999315 23.051746 64.788956 0.617679 0.470394 -1.022222 0.017738 -0.011829 0.042981 0.047978 0.072418 -0.031542 -0.005233 -0.013211 -0.160303 -0.072092 -0.031436 0.103527 9.523431 8.106866 -2.866907 2.559151 7.337668 -1.620044 13.125759 -0.003019 134 C 7.764851 2.928844 10.821384 0.003102 36.508081 0.43676230E+03 0.10214038E+05 9.625761 6.996478 -0.064576 1.991969 0.999453 26.987295 75.766071 0.623173 0.420286 -1.068614 -0.025193 0.019401 -0.029345 0.043270 0.014231 -0.010531 0.003329 -0.021936 -0.020382 -0.022294 0.000820 0.021474 12.130908 10.289651 -3.716853 4.108658 8.199266 -2.794429 17.903806 0.003227 135 C 6.616383 3.703648 10.978307 -0.096768 33.678790 0.42404252E+03 0.99218166E+04 9.129289 6.916850 0.056379 1.992751 0.999674 29.076125 83.791149 0.618708 0.423096 -1.058423 0.002274 -0.010405 -0.018206 0.021093 0.002498 -0.016278 0.006386 -0.010656 0.019813 -0.020379 0.002342 0.018037 10.922529 9.526202 -3.605895 2.944055 7.931006 -2.312586 15.310380 0.002127 136 C 5.913521 4.153928 9.886125 -0.133512 34.733617 0.41965339E+03 0.97795791E+04 9.272916 6.828774 0.198852 2.037871 0.999773 29.128931 83.382710 0.630740 0.416702 -1.063984 0.013860 -0.006438 0.009424 0.017954 -0.015619 -0.013278 0.001771 0.006771 -0.040096 -0.020653 -0.005451 0.026104 11.445090 8.710524 -3.062703 3.189975 7.652623 -2.119242 17.972124 0.000634 137 C 6.284059 3.726636 8.605637 0.156990 42.970194 0.37892338E+03 0.86013404E+04 10.827439 6.615959 -0.344328 1.915945 0.998702 25.782860 72.660385 0.622911 0.433177 -1.054521 -0.013296 0.010701 -0.019758 0.026109 -0.003223 0.021658 -0.016305 0.007771 0.055645 -0.023423 -0.012925 0.036348 15.648993 13.206835 -5.597282 7.716663 10.033861 -5.462263 23.706284 0.001389 138 C 7.357838 2.907209 8.461268 -0.135369 34.052620 0.40793884E+03 0.94312013E+04 9.102772 6.706922 0.234442 2.049851 0.999798 28.891757 82.137944 0.640695 0.413507 -1.066975 0.012833 -0.001120 0.023865 0.027120 0.001604 -0.017272 0.006651 -0.014158 0.048805 -0.023627 -0.001417 0.025044 11.050791 10.717222 -4.333067 3.600503 8.315520 -2.788517 14.119632 -0.000273 139 C 8.104302 2.474508 9.547173 -0.098569 33.032563 0.41545861E+03 0.96524649E+04 8.954020 6.809658 0.150454 2.024475 0.999707 28.785123 82.132412 0.629856 0.418557 -1.063362 -0.017007 0.007489 -0.006670 0.019743 -0.004906 -0.012140 0.002329 -0.008444 -0.053673 -0.023174 0.005934 0.017241 10.606181 9.203744 -3.097621 2.496212 7.438017 -1.945032 15.176784 0.001453 140 C 5.532840 4.194493 7.469517 -0.092704 84.481118 0.48386507E+03 0.11600735E+05 15.877670 7.331672 0.340069 2.058879 0.999741 29.878014 84.733704 0.613242 0.416594 -1.071741 0.074083 -0.036170 0.095963 0.126512 0.019016 -0.060452 0.032137 -0.015759 -0.099690 -0.088499 0.036180 0.052319 25.837520 20.885062 -8.646299 20.184392 14.595621 -14.300924 42.031878 -0.002392 141 C -2.392318 8.309208 30.430435 0.590655 24.072880 0.25508148E+03 0.53011673E+04 7.714631 5.663116 -0.074467 2.034418 0.999221 22.270706 62.189274 0.625101 0.471480 -1.021432 -0.037088 -0.050552 -0.008015 0.063208 -0.039680 0.059874 -0.048327 0.046502 0.148953 -0.073213 -0.039973 0.113185 9.720540 10.401385 5.132005 -1.578690 12.096554 1.016666 6.663681 -0.002126 142 C -1.637370 9.588379 30.634435 0.003751 35.523603 0.38331683E+03 0.86752200E+04 9.376214 6.480987 0.050096 2.035171 0.999317 26.120909 72.110708 0.658609 0.410919 -1.074796 0.028458 0.025749 0.001012 0.038391 -0.019408 0.016402 -0.019017 0.016713 0.034641 -0.028654 -0.009366 0.038020 12.498005 12.952534 6.947623 -2.613889 15.913858 1.637111 8.627624 0.009991 143 C 2.200749 10.444316 0.194584 -0.087797 34.950951 0.41805282E+03 0.97592788E+04 9.439177 6.906502 -0.020783 1.975374 0.999554 28.845306 83.374563 0.613201 0.427874 -1.054121 0.031117 0.018830 0.000357 0.036372 -0.011693 0.006404 -0.026225 0.015259 0.003148 -0.030844 0.000898 0.029947 11.850500 11.180976 5.562971 -2.277104 15.371073 1.989839 8.999451 0.000368 144 C 2.938778 11.654526 0.423691 -0.133725 35.820214 0.41445798E+03 0.96248635E+04 9.468267 6.776579 0.230577 2.052377 0.999727 28.912491 82.517772 0.634776 0.415501 -1.065151 -0.020640 -0.025543 -0.004162 0.033103 -0.006464 -0.000604 0.015218 -0.021039 0.004814 -0.014733 -0.007584 0.022317 12.243116 13.047981 6.698732 -2.628386 15.599902 0.884539 8.081466 0.005927 145 C -0.165049 11.892511 31.073818 0.156570 44.425141 0.37792396E+03 0.85735159E+04 11.036154 6.586941 -0.378743 1.902378 0.998527 25.902281 72.989642 0.627129 0.430521 -1.056079 0.019109 0.013119 -0.001458 0.023225 0.019516 0.011802 0.006898 -0.035531 -0.050697 -0.026442 -0.010720 0.037161 16.720269 16.385486 11.192430 -1.102099 24.264963 3.573506 9.510359 0.004003 146 C 0.195925 11.014940 29.997329 -0.146711 37.342741 0.45046591E+03 0.10692428E+05 9.770654 7.086244 0.186293 2.030371 0.999546 29.780964 86.225761 0.617291 0.418024 -1.062427 -0.011589 -0.002409 0.006953 0.013728 0.004629 -0.016970 -0.006180 0.015879 -0.009095 -0.015626 -0.007496 0.023123 12.391638 10.719110 4.686427 -1.806156 16.757878 3.922773 9.697927 0.005909 147 C -0.563033 9.861522 29.846683 -0.095094 36.276158 0.42460878E+03 0.99653397E+04 9.680985 6.967585 -0.051398 1.959759 0.999677 29.298310 85.311532 0.608690 0.428753 -1.052060 -0.011059 0.010318 0.027801 0.031649 -0.024741 0.016328 -0.000633 -0.005543 0.034286 -0.033834 0.005681 0.028152 12.228056 13.391425 5.631589 -3.520245 14.101331 1.401151 9.191412 -0.000308 148 C 0.664343 13.026998 31.306064 -0.096807 91.489995 0.51192863E+03 0.12434276E+05 16.643371 7.511823 0.348176 2.053762 0.999824 30.367542 86.377189 0.610074 0.413345 -1.075007 -0.065217 -0.093367 -0.015770 0.114976 -0.063617 -0.012481 -0.017191 0.040632 0.130224 -0.091823 0.045076 0.046747 28.701221 26.478458 26.191790 3.779538 49.541118 6.100465 10.084087 0.013926 149 O -1.350608 13.397499 17.959794 -0.515097 36.759052 0.57585373E+03 0.14092087E+05 8.891775 7.544389 0.106357 2.091639 0.996430 27.460424 72.981710 0.675267 0.370653 -1.129201 0.031653 0.026944 0.000832 0.041576 -0.002103 -0.032006 -0.003374 -0.003595 -0.065491 -0.042194 0.013000 0.029194 10.080174 13.103524 4.231410 1.849884 9.029772 0.107091 8.107227 -0.147620 150 O 6.185638 12.597002 14.813496 -0.588985 32.387274 0.49255822E+03 0.11555969E+05 7.953643 6.775909 0.495327 2.201712 0.998574 27.451465 70.713647 0.746876 0.349550 -1.149441 0.008561 0.040909 -0.043857 0.060583 -0.043382 -0.029894 -0.009526 -0.052401 0.036575 -0.068518 0.022291 0.046228 9.004209 6.908643 0.478709 1.508890 5.891166 -0.644588 14.212819 0.023169 151 O -3.066551 5.136970 27.596413 -0.526300 28.062120 0.41725623E+03 0.94144065E+04 7.221924 6.229313 0.595428 2.238789 0.998790 26.848249 68.362893 0.778408 0.348746 -1.147312 -0.028741 0.005988 -0.017297 0.034075 0.011142 -0.007109 0.003534 -0.039559 -0.187682 -0.063422 0.009417 0.054005 7.956922 9.192110 3.143721 0.615910 7.868711 1.193367 6.809946 0.102979 152 O 6.134065 3.794245 28.817271 -0.588943 32.132687 0.47654483E+03 0.11105614E+05 7.950161 6.668457 0.540609 2.211885 0.998282 27.656438 71.366622 0.751085 0.349928 -1.147337 -0.030068 0.003392 -0.042105 0.051849 -0.016625 -0.044747 -0.027709 0.005327 0.071304 -0.060141 0.002419 0.057721 9.002321 6.155384 0.940839 -0.699196 6.967229 -1.162511 13.884350 0.076833 153 O -1.340052 12.192697 15.409802 -0.607691 43.294491 0.66659947E+03 0.16938881E+05 9.921500 8.099481 -0.052944 2.009147 0.996370 29.292879 79.611772 0.653139 0.369046 -1.129210 0.048886 -0.004474 -0.032338 0.058784 0.011118 0.016658 0.036379 0.083691 0.091473 -0.070476 0.014079 0.056397 12.000027 15.933370 -5.296703 -3.586642 10.141959 1.852367 9.924750 -0.034219 154 O 0.148776 12.805239 13.893929 -0.544354 28.476376 0.44491984E+03 0.10175659E+05 7.261168 6.425756 0.593025 2.246829 0.998322 26.724897 67.958076 0.769533 0.348015 -1.150770 -0.010514 -0.034701 -0.008446 0.037229 0.044535 0.019313 -0.026661 -0.026573 0.069483 -0.068888 0.025124 0.043764 7.888361 6.767342 -1.048823 -0.791278 9.355894 -2.553135 7.541849 -0.036768 155 O 5.481727 6.636549 29.116993 -0.515814 36.779260 0.57625458E+03 0.14104351E+05 8.894705 7.546790 0.106353 2.091492 0.996424 27.470660 73.015299 0.675190 0.370631 -1.129218 -0.031764 0.026760 -0.000953 0.041544 0.002365 -0.032283 0.003524 -0.003834 -0.067091 -0.042820 0.013420 0.029400 10.083577 13.107194 -4.232788 1.850687 9.033254 -0.107056 8.110284 0.150490 156 O 2.144668 5.836052 0.878767 -0.589651 32.387957 0.49257412E+03 0.11556467E+05 7.954137 6.776283 0.495640 2.201932 0.998563 27.450873 70.713119 0.746810 0.349577 -1.149415 -0.007888 0.040434 0.043523 0.059928 0.043892 -0.030893 0.010079 -0.052596 0.036255 -0.069671 0.022874 0.046797 9.005231 6.909493 -0.478374 1.510732 5.891580 0.643974 14.214620 -0.021850 157 O 7.197671 11.897920 19.480375 -0.526881 28.075389 0.41750682E+03 0.94215012E+04 7.224158 6.231197 0.595205 2.238629 0.998789 26.855347 68.386832 0.778285 0.348747 -1.147308 0.028597 0.006118 0.016862 0.033757 -0.010819 -0.006210 -0.002735 -0.039491 -0.190506 -0.064123 0.009847 0.054276 7.959280 9.194700 -3.144643 0.615806 7.871049 -1.193644 6.812091 0.088938 158 O -2.002945 10.555195 18.259517 -0.589454 32.144852 0.47677824E+03 0.11112384E+05 7.951756 6.669791 0.541017 2.211852 0.998287 27.664490 71.391040 0.751062 0.349896 -1.147365 0.029907 0.003557 0.042019 0.051698 0.016605 -0.044897 0.027670 0.004447 0.071702 -0.060267 0.002449 0.057818 9.003882 6.156602 -0.941225 -0.699769 6.968887 1.162925 13.886157 0.074802 159 O 9.670358 5.431747 0.282461 -0.609540 43.356489 0.66775787E+03 0.16975936E+05 9.930878 8.106536 -0.053480 2.008649 0.996359 29.317987 79.701754 0.652843 0.369048 -1.129192 -0.048695 -0.004749 0.031924 0.058420 -0.011737 0.016425 -0.037250 0.083957 0.090274 -0.071079 0.014390 0.056688 12.012617 15.950142 5.304449 -3.589904 10.154228 -1.854648 9.933482 0.035676 160 O 8.181531 6.044289 1.798333 -0.542123 28.418400 0.44377121E+03 0.10142683E+05 7.251374 6.417477 0.593357 2.247397 0.998328 26.694571 67.855274 0.770037 0.348017 -1.150785 0.010321 -0.035300 0.008429 0.037732 -0.042991 0.018047 0.026251 -0.026738 0.068468 -0.066678 0.023444 0.043235 7.877219 6.757156 1.045426 -0.790441 9.342318 2.549587 7.532183 0.071224 161 O 7.581321 0.124401 13.424731 -0.528892 37.167294 0.58373190E+03 0.14333499E+05 8.951567 7.591354 0.111502 2.090444 0.996393 27.651020 73.613413 0.673769 0.370217 -1.129533 -0.030324 -0.026522 0.000103 0.040287 -0.003793 -0.034429 -0.003488 -0.005422 -0.091992 -0.050039 0.018197 0.031843 10.152455 13.198723 4.265824 1.872139 9.091292 0.110347 8.167349 0.036453 162 O 0.045075 0.924898 16.571029 -0.588827 32.345474 0.49180077E+03 0.11533576E+05 7.946807 6.770641 0.494438 2.201887 0.998556 27.433980 70.650769 0.747188 0.349544 -1.149464 -0.007198 -0.039979 0.042768 0.058985 -0.044274 -0.031634 -0.010397 -0.054682 0.036535 -0.071024 0.023490 0.047534 8.996519 6.902668 0.477398 1.509849 5.886170 -0.642167 14.200719 -0.029329 163 O 9.297264 8.384930 3.788112 -0.525802 28.056786 0.41718259E+03 0.94123064E+04 7.220758 6.228601 0.594522 2.238555 0.998788 26.847056 68.357710 0.778485 0.348727 -1.147330 0.029178 -0.006415 0.016969 0.034357 0.010727 -0.006498 0.002744 -0.039660 -0.189992 -0.064005 0.009785 0.054220 7.955118 9.190460 3.142262 0.614333 7.867200 1.192467 6.807694 0.095599 164 O 0.096648 9.727655 2.567254 -0.589078 32.137528 0.47667286E+03 0.11109283E+05 7.950452 6.669011 0.541428 2.212105 0.998281 27.661338 71.380203 0.751116 0.349892 -1.147372 0.030312 -0.003928 0.042089 0.052017 -0.016902 -0.045120 -0.027723 0.004506 0.071248 -0.060645 0.002759 0.057886 9.002059 6.155432 0.940624 -0.700080 6.968397 -1.162979 13.882348 0.077697 165 O 7.570765 1.329203 15.974723 -0.605655 43.224011 0.66525992E+03 0.16896209E+05 9.911203 8.091610 -0.053064 2.009441 0.996384 29.264563 79.512448 0.653429 0.369071 -1.129200 -0.049862 0.004224 0.030941 0.058833 0.011037 0.016322 0.035728 0.081688 0.089721 -0.068991 0.013665 0.055327 11.986252 15.912304 -5.287791 -3.584667 10.130056 1.852333 9.916395 -0.046066 166 O 6.081937 0.716661 17.490596 -0.545912 28.529492 0.44595492E+03 0.10205468E+05 7.270271 6.433280 0.590511 2.245505 0.998321 26.752501 68.053286 0.769058 0.348021 -1.150741 0.009776 0.034630 0.008572 0.036990 0.045022 0.018756 -0.026544 -0.028171 0.072128 -0.069472 0.024963 0.044509 7.898826 6.775172 -1.051692 -0.792347 9.369814 -2.556635 7.551492 -0.023966 167 O 0.748986 6.885351 2.267532 -0.523704 37.005723 0.58059521E+03 0.14238030E+05 8.930772 7.574945 0.107223 2.090255 0.996404 27.569378 73.361058 0.673927 0.370610 -1.129174 0.031105 -0.026636 0.000439 0.040953 0.003178 -0.032824 0.004168 -0.004699 -0.077531 -0.045616 0.015689 0.029927 10.127536 13.165576 -4.254204 1.864531 9.070620 -0.109182 8.146412 -0.106270 168 O 4.086045 7.685848 30.505758 -0.588372 32.325084 0.49143588E+03 0.11522769E+05 7.943187 6.767945 0.495344 2.202309 0.998558 27.425917 70.620883 0.747374 0.349525 -1.149491 0.007164 -0.040031 -0.042942 0.059142 0.043977 -0.031557 0.010370 -0.054140 0.036060 -0.070577 0.023344 0.047233 8.991751 6.899141 -0.477140 1.507663 5.884097 0.642617 14.192013 0.041231 169 O -0.966958 1.623980 11.904150 -0.525195 28.046556 0.41698484E+03 0.94068278E+04 7.219680 6.227672 0.593191 2.238296 0.998785 26.838283 68.334006 0.778432 0.348789 -1.147268 -0.029366 -0.006636 -0.016842 0.034497 -0.011039 -0.006938 -0.003261 -0.039560 -0.187299 -0.063241 0.009355 0.053886 7.954059 9.189044 -3.141645 0.614562 7.866152 -1.192905 6.806981 0.097517 170 O 8.233658 2.966705 13.125008 -0.588523 32.124841 0.47643920E+03 0.11102603E+05 7.949061 6.667913 0.540269 2.211898 0.998272 27.653040 71.357473 0.751078 0.349948 -1.147313 -0.030390 -0.004175 -0.042054 0.052053 0.016643 -0.045011 0.027563 0.004246 0.070945 -0.060301 0.002592 0.057709 9.000590 6.154127 -0.940134 -0.699624 6.967311 1.162390 13.880331 0.074259 171 O -3.439645 8.090153 31.102064 -0.605941 43.232474 0.66539896E+03 0.16900726E+05 9.912812 8.092689 -0.054334 2.009056 0.996370 29.267163 79.523405 0.653353 0.369092 -1.129177 0.049710 0.004371 -0.031003 0.058748 -0.011496 0.015940 -0.036068 0.080686 0.087411 -0.068569 0.013666 0.054903 11.988966 15.916452 5.290483 -3.584671 10.133643 -1.852521 9.916803 0.055252 172 O -1.950818 7.477611 29.586192 -0.544353 28.485929 0.44509385E+03 0.10180741E+05 7.263029 6.427166 0.590887 2.246019 0.998320 26.729458 67.975691 0.769413 0.348032 -1.150744 -0.009673 0.035074 -0.008798 0.037432 -0.044162 0.017788 0.025959 -0.028761 0.072833 -0.068200 0.024050 0.044150 7.890720 6.767927 1.049590 -0.791306 9.360120 2.554004 7.544113 0.058821 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.080850 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= 403785 The rms potential error without charges in kcal/mol is= 4.73071 The rms potential error with partial charges in kcal/mol is= 0.55917 The RRMSE value at monopole order= 0.11820 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56279 The RRMSE value at monopole order with cloud penetration is= 0.11897 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38941 The RRMSE value at dipole order= 0.08232 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37006 The RRMSE value at dipole order with cloud penetration= 0.07823 ****************************************************** 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.