96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.465000 0.000000 0.000000 }, { 0.000000 9.622000 0.000000 }, { 0.000000 0.000000 16.049000 }] Cu 5.525593 8.098837 13.391286 0.801696 Cu 5.671907 3.287837 2.657714 0.801705 Cu 1.793093 1.523163 10.682214 0.801686 Cu 1.939407 6.334163 5.366786 0.801718 H 5.421829 2.176496 13.601527 0.077429 H 4.596201 0.164536 14.980137 0.298005 H 4.022889 0.469554 13.482765 0.298271 H 7.008889 0.652372 15.395806 0.145608 H 0.012691 2.112029 14.834091 0.152049 H 6.499776 5.077529 13.965840 0.100056 H 7.217162 3.507219 12.105761 0.288781 H 7.139526 4.856223 9.958404 0.121708 H 6.423632 7.181861 10.486417 0.120411 H 5.775671 6.987496 2.447472 0.077427 H 6.601299 4.975536 1.068863 0.298018 H 7.174611 5.280554 2.566235 0.298271 H 4.188612 5.463372 0.653194 0.145613 H 3.719809 6.923029 1.214909 0.152042 H 4.697724 0.266529 2.083160 0.100070 H 3.980338 8.318219 3.943239 0.288784 H 4.057974 0.045223 6.090596 0.121723 H 4.773868 2.370861 5.562583 0.120421 H 1.689329 7.445504 10.471973 0.077426 H 0.863700 9.457464 9.093363 0.298002 H 0.290388 9.152446 10.590735 0.298268 H 3.276388 8.969628 8.677694 0.145606 H 3.745191 7.509971 9.239409 0.152044 H 2.767275 4.544471 10.107660 0.100058 H 3.484662 6.114781 11.967739 0.288780 H 3.407026 4.765777 14.115095 0.121705 H 2.691132 2.440139 13.587083 0.120409 H 2.043171 2.634504 5.577027 0.077425 H 2.868800 4.646464 6.955637 0.298017 H 3.442111 4.341446 5.458265 0.298270 H 0.456112 4.158628 7.371306 0.145607 H -0.012691 2.698971 6.809591 0.152036 H 0.965224 9.355471 5.941340 0.100074 H 0.247838 1.303781 4.081261 0.288785 H 0.325474 9.576777 1.933904 0.121722 H 1.041368 7.251139 2.461917 0.120420 C 6.732684 0.898695 12.636983 0.625062 C 5.889138 1.323025 13.832633 0.040859 C 6.691626 1.545293 15.078036 -0.372152 C 6.001113 2.203438 0.160490 0.647736 C 6.566214 5.317117 12.998085 0.141659 C 6.912590 5.198767 10.869988 -0.040543 C 6.525156 6.435194 11.144426 -0.059285 C 4.464817 5.709695 3.412017 0.625072 C 5.308361 6.134025 2.216367 0.040856 C 4.505874 6.356293 0.970965 -0.372152 C 5.196387 7.014438 15.888510 0.647733 C 4.631286 0.506117 3.050915 0.141665 C 4.284910 0.387767 5.179012 -0.040537 C 4.672344 1.624194 4.904574 -0.059278 C 3.000183 8.723305 11.436517 0.625067 C 2.156638 8.298975 10.240867 0.040865 C 2.959126 8.076707 8.995465 -0.372153 C 2.268613 7.418562 7.864010 0.647739 C 2.833714 4.304883 11.075415 0.141662 C 3.180090 4.423233 13.203512 -0.040556 C 2.792657 3.186806 12.929074 -0.059289 C 0.732317 3.912305 4.612483 0.625074 C 1.575862 3.487975 5.808133 0.040855 C 0.773374 3.265707 7.053535 -0.372153 C 1.463886 2.607562 8.184990 0.647733 C 0.898786 9.115883 4.973585 0.141670 C 0.552410 9.234233 2.845488 -0.040542 C 0.939844 7.997806 3.119926 -0.059282 N 4.836574 0.230928 14.012382 -0.590777 N 6.288516 6.506396 12.492542 -0.298894 N 6.955140 4.467495 12.011072 -0.190359 N 6.360926 5.041928 2.036618 -0.590769 N 4.908984 1.695396 3.556458 -0.298891 N 4.242360 9.278495 4.037928 -0.190361 N 1.104073 9.391072 10.061118 -0.590791 N 2.556016 3.115604 11.580958 -0.298904 N 3.222640 5.154505 12.062428 -0.190366 N 2.628426 4.580072 5.987882 -0.590773 N 1.176484 7.926604 4.468042 -0.298893 N 0.509860 0.343505 3.986572 -0.190360 O -0.023888 1.773335 12.181191 -0.562386 O 6.727458 9.311209 12.362545 -0.543963 O 6.534861 2.194778 1.304784 -0.577750 O 4.951534 2.824057 -0.030493 -0.623219 O 3.756388 6.584335 3.867809 -0.562392 O 4.470042 4.500209 3.686455 -0.543963 O 4.662639 7.005778 14.744216 -0.577749 O 6.245965 7.635057 0.030493 -0.623236 O 3.708612 7.848665 11.892309 -0.562401 O 2.994958 0.310791 11.710955 -0.543976 O 2.802361 7.427222 6.719716 -0.577758 O 1.219034 6.797943 8.054993 -0.623222 O 0.023888 3.037665 4.156691 -0.562397 O 0.737542 5.121791 4.338045 -0.543970 O 0.930139 2.616222 9.329284 -0.577767 O 2.513466 1.986943 7.994007 -0.623245 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 5.525593 8.098837 13.391286 0.801696 59.301131 0.10389550E+04 0.28353837E+05 13.090807 11.099705 1.070031 2.261751 0.994847 41.528060 102.780767 0.504700 0.444690 -1.121290 -0.039394 0.003707 -0.022539 0.045538 0.051478 -0.072578 -0.037942 -0.057950 0.050813 -0.092509 -0.016939 0.109448 14.822496 10.380539 -0.047362 -2.071519 20.839870 0.274601 13.247077 0.745285 2 Cu 5.671907 3.287837 2.657714 0.801705 59.301360 0.10389587E+04 0.28353937E+05 13.090764 11.099662 1.070060 2.261758 0.994847 41.528332 102.781120 0.504706 0.444685 -1.121294 0.039393 0.003709 0.022538 0.045536 -0.051478 -0.072575 0.037939 -0.057948 0.050817 -0.092507 -0.016938 0.109444 14.822453 10.380506 0.047349 -2.071508 20.839818 -0.274580 13.247033 0.745289 3 Cu 1.793093 1.523163 10.682214 0.801686 59.301971 0.10389707E+04 0.28354397E+05 13.090970 11.099821 1.070007 2.261741 0.994847 41.528235 102.781693 0.504695 0.444693 -1.121288 -0.039390 -0.003711 0.022534 0.045531 -0.051478 0.072578 -0.037942 -0.057952 0.050813 -0.092509 -0.016939 0.109448 14.822701 10.380651 0.047372 2.071565 20.840202 0.274612 13.247251 0.745424 4 Cu 1.939407 6.334163 5.366786 0.801718 59.300254 0.10389346E+04 0.28353133E+05 13.090671 11.099589 1.070015 2.261749 0.994847 41.527710 102.779520 0.504704 0.444689 -1.121291 0.039386 -0.003711 -0.022532 0.045527 0.051479 0.072568 0.037937 -0.057936 0.050816 -0.092497 -0.016941 0.109438 14.822344 10.380433 -0.047347 2.071498 20.839656 -0.274577 13.246943 0.745323 5 H 5.421829 2.176496 13.601527 0.077429 1.147820 0.93750089E+01 0.96923783E+02 1.876293 1.834505 -1.438126 2.174203 0.991330 4.229114 12.639109 0.440099 1.346162 -0.691605 -0.018278 0.037283 -0.005951 0.041947 0.006058 0.008990 -0.005805 -0.006264 -0.005159 -0.014746 0.006995 0.007751 1.898136 1.809259 -0.331772 0.114260 2.228463 -0.196095 1.656687 0.001512 6 H 4.596201 0.164536 14.980137 0.298005 0.784284 0.57735198E+01 0.53343696E+02 1.546509 1.520566 -1.217514 2.400189 0.997206 2.948259 8.572178 0.441431 1.501762 -0.667061 -0.004842 -0.004811 0.035612 0.036260 0.012115 -0.002727 -0.005868 0.020758 0.035349 -0.022371 0.006168 0.016202 1.556440 1.337412 0.057421 -0.077674 1.394610 -0.102917 1.937298 -0.000048 7 H 4.022889 0.469554 13.482765 0.298271 0.774590 0.54918464E+01 0.50276059E+02 1.528823 1.472407 -1.447285 2.258402 0.996801 3.193356 9.342160 0.451955 1.480364 -0.667257 -0.020165 0.007082 -0.013291 0.025168 0.006916 -0.009828 -0.009064 0.014378 -0.017137 -0.014481 -0.004820 0.019301 1.562241 1.782651 -0.055029 0.432169 1.329062 -0.018742 1.575011 0.001213 8 H 7.008889 0.652372 15.395806 0.145608 1.171127 0.95229543E+01 0.98128343E+02 1.877556 1.833873 -1.226151 2.300040 0.994758 3.707099 10.802890 0.448833 1.324336 -0.699470 0.002964 -0.025398 0.010239 0.027544 -0.006604 0.003760 -0.005621 0.000433 0.003262 -0.007527 -0.003149 0.010676 1.885611 1.614866 -0.187141 0.098811 2.245677 -0.247304 1.796289 -0.000173 9 H 0.012691 2.112029 14.834091 0.152049 1.022873 0.79148233E+01 0.77532997E+02 1.691301 1.653252 -0.876482 2.467364 0.998602 3.412022 9.557396 0.482828 1.294995 -0.706474 0.017621 0.017389 -0.007211 0.025785 0.006839 0.002963 0.001146 0.001706 -0.014010 -0.006059 -0.003783 0.009842 1.701979 1.888878 0.355418 -0.216520 1.627868 -0.129457 1.589190 -0.000078 10 H 6.499776 5.077529 13.965840 0.100056 1.286285 0.97218224E+01 0.10025265E+03 1.955645 1.825065 -1.004676 2.386923 0.996500 3.766823 10.823724 0.462293 1.284814 -0.707908 -0.006731 -0.011141 0.062040 0.063391 -0.009998 -0.003454 -0.005902 -0.029761 0.062867 -0.028917 0.006071 0.022846 1.990006 1.537304 -0.002999 -0.155905 1.685948 -0.263817 2.746764 0.000069 11 H 7.217162 3.507219 12.105761 0.288781 0.789528 0.49108386E+01 0.44062173E+02 1.587321 1.420866 -1.399454 2.276578 0.995244 3.318183 9.859761 0.442806 1.541637 -0.655362 0.011676 -0.028532 -0.003397 0.031015 -0.004672 -0.003749 0.002853 -0.002481 0.045462 -0.012470 -0.003823 0.016293 1.686964 1.322484 -0.255181 -0.014684 2.507023 -0.152385 1.231386 0.000687 12 H 7.139526 4.856223 9.958404 0.121708 1.336948 0.98953401E+01 0.10249966E+03 1.999313 1.833852 -1.272377 2.263955 0.994638 3.809803 10.973624 0.463965 1.274469 -0.709303 0.009929 -0.009936 -0.051369 0.053254 -0.005747 -0.002367 -0.004595 -0.024952 0.071707 -0.025908 0.001102 0.024806 2.064772 1.723063 -0.191568 -0.403791 1.808491 0.483376 2.662761 0.000668 13 H 6.423632 7.181861 10.486417 0.120411 1.264116 0.94613236E+01 0.97074963E+02 1.945251 1.810464 -1.189571 2.312406 0.993719 3.728496 10.747527 0.459506 1.299150 -0.704719 -0.001703 0.035310 -0.036467 0.050789 -0.009541 -0.001704 -0.009378 -0.032645 0.047750 -0.027272 0.004663 0.022608 1.992038 1.716940 -0.028919 0.022514 2.316348 -0.545006 1.942826 0.000629 14 H 5.775671 6.987496 2.447472 0.077427 1.147855 0.93753673E+01 0.96928400E+02 1.876326 1.834535 -1.438151 2.174186 0.991330 4.229198 12.639413 0.440097 1.346155 -0.691606 0.018277 0.037283 0.005949 0.041946 -0.006058 0.008990 0.005806 -0.006264 -0.005162 -0.014747 0.006995 0.007752 1.898170 1.809291 0.331781 0.114263 2.228504 0.196099 1.656715 0.001514 15 H 6.601299 4.975536 1.068863 0.298018 0.784245 0.57731632E+01 0.53339671E+02 1.546472 1.520530 -1.217521 2.400199 0.997206 2.948178 8.571933 0.441430 1.501785 -0.667058 0.004843 -0.004810 -0.035614 0.036262 -0.012115 -0.002727 0.005868 0.020759 0.035350 -0.022370 0.006168 0.016203 1.556402 1.337383 -0.057419 -0.077670 1.394578 0.102914 1.937245 -0.000047 16 H 7.174611 5.280554 2.566235 0.298271 0.774590 0.54918530E+01 0.50276124E+02 1.528822 1.472406 -1.447266 2.258410 0.996801 3.193355 9.342151 0.451955 1.480361 -0.667257 0.020166 0.007082 0.013290 0.025168 -0.006916 -0.009828 0.009063 0.014379 -0.017135 -0.014480 -0.004820 0.019301 1.562241 1.782651 0.055028 0.432168 1.329062 0.018741 1.575009 0.001215 17 H 4.188612 5.463372 0.653194 0.145613 1.171126 0.95229360E+01 0.98128120E+02 1.877554 1.833871 -1.226160 2.300037 0.994758 3.707098 10.802890 0.448834 1.324335 -0.699470 -0.002965 -0.025397 -0.010243 0.027545 0.006603 0.003761 0.005622 0.000435 0.003263 -0.007527 -0.003150 0.010677 1.885609 1.614864 0.187140 0.098811 2.245673 0.247305 1.796290 -0.000172 18 H 3.719809 6.923029 1.214909 0.152042 1.022882 0.79149087E+01 0.77534001E+02 1.691307 1.653258 -0.876469 2.467367 0.998602 3.412040 9.557440 0.482829 1.294991 -0.706475 -0.017621 0.017390 0.007207 0.025785 -0.006840 0.002964 -0.001146 0.001706 -0.014009 -0.006061 -0.003783 0.009844 1.701985 1.888886 -0.355420 -0.216520 1.627874 0.129457 1.589196 -0.000076 19 H 4.697724 0.266529 2.083160 0.100070 1.286261 0.97216079E+01 0.10024996E+03 1.955626 1.825049 -1.004688 2.386923 0.996500 3.766786 10.823620 0.462293 1.284820 -0.707907 0.006731 -0.011142 -0.062042 0.063393 0.009998 -0.003453 0.005903 -0.029760 0.062867 -0.028917 0.006071 0.022846 1.989986 1.537292 0.002999 -0.155903 1.685934 0.263812 2.746732 0.000070 20 H 3.980338 8.318219 3.943239 0.288784 0.789532 0.49108762E+01 0.44062593E+02 1.587326 1.420870 -1.399453 2.276577 0.995244 3.318197 9.859811 0.442806 1.541633 -0.655363 -0.011675 -0.028532 0.003397 0.031015 0.004672 -0.003749 -0.002853 -0.002481 0.045464 -0.012471 -0.003823 0.016294 1.686970 1.322488 0.255182 -0.014684 2.507031 0.152385 1.231390 0.000688 21 H 4.057974 0.045223 6.090596 0.121723 1.336905 0.98949571E+01 0.10249474E+03 1.999274 1.833820 -1.272367 2.263966 0.994638 3.809730 10.973377 0.463968 1.274473 -0.709302 -0.009928 -0.009935 0.051371 0.053256 0.005748 -0.002366 0.004594 -0.024951 0.071708 -0.025908 0.001102 0.024806 2.064730 1.723032 0.191561 -0.403778 1.808456 -0.483360 2.662703 0.000669 22 H 4.773868 2.370861 5.562583 0.120421 1.264073 0.94609271E+01 0.97069937E+02 1.945214 1.810432 -1.189547 2.312424 0.993719 3.728422 10.747282 0.459508 1.299158 -0.704718 0.001704 0.035309 0.036470 0.050791 0.009540 -0.001703 0.009378 -0.032645 0.047751 -0.027271 0.004663 0.022609 1.991999 1.716910 0.028918 0.022514 2.316298 0.544990 1.942790 0.000631 23 H 1.689329 7.445504 10.471973 0.077426 1.147852 0.93753260E+01 0.96927800E+02 1.876318 1.834528 -1.438118 2.174200 0.991330 4.229178 12.639314 0.440099 1.346150 -0.691607 -0.018278 -0.037282 0.005951 0.041946 -0.006057 -0.008990 -0.005805 -0.006264 -0.005159 -0.014746 0.006995 0.007751 1.898162 1.809282 0.331779 -0.114262 2.228496 -0.196100 1.656707 0.001511 24 H 0.863700 9.457464 9.093363 0.298002 0.784303 0.57736995E+01 0.53345740E+02 1.546528 1.520585 -1.217521 2.400180 0.997206 2.948303 8.572320 0.441430 1.501752 -0.667063 -0.004841 0.004813 -0.035611 0.036260 -0.012116 0.002727 -0.005867 0.020759 0.035349 -0.022371 0.006169 0.016202 1.556459 1.337428 -0.057422 0.077675 1.394627 -0.102919 1.937323 -0.000049 25 H 0.290388 9.152446 10.590735 0.298268 0.774592 0.54918698E+01 0.50276296E+02 1.528823 1.472407 -1.447254 2.258414 0.996801 3.193362 9.342161 0.451956 1.480358 -0.667258 -0.020165 -0.007080 0.013292 0.025168 -0.006916 0.009827 -0.009064 0.014379 -0.017137 -0.014481 -0.004820 0.019301 1.562241 1.782650 0.055029 -0.432168 1.329062 -0.018742 1.575011 0.001213 26 H 3.276388 8.969628 8.677694 0.145606 1.171124 0.95229256E+01 0.98127987E+02 1.877555 1.833872 -1.226157 2.300039 0.994758 3.707095 10.802880 0.448833 1.324338 -0.699469 0.002965 0.025399 -0.010238 0.027545 0.006604 -0.003760 -0.005621 0.000433 0.003262 -0.007527 -0.003149 0.010677 1.885610 1.614865 0.187140 -0.098811 2.245675 -0.247305 1.796289 -0.000175 27 H 3.745191 7.509971 9.239409 0.152044 1.022879 0.79148729E+01 0.77533573E+02 1.691304 1.653255 -0.876477 2.467364 0.998602 3.412031 9.557414 0.482829 1.294992 -0.706475 0.017621 -0.017389 0.007211 0.025785 -0.006839 -0.002963 0.001146 0.001706 -0.014010 -0.006059 -0.003783 0.009842 1.701982 1.888883 -0.355420 0.216520 1.627871 -0.129457 1.589192 -0.000078 28 H 2.767275 4.544471 10.107660 0.100058 1.286290 0.97218664E+01 0.10025321E+03 1.955648 1.825068 -1.004682 2.386919 0.996500 3.766830 10.823746 0.462294 1.284812 -0.707909 -0.006731 0.011140 -0.062040 0.063391 0.009998 0.003453 -0.005902 -0.029761 0.062867 -0.028917 0.006071 0.022846 1.990009 1.537306 0.002999 0.155907 1.685951 -0.263817 2.746770 0.000068 29 H 3.484662 6.114781 11.967739 0.288780 0.789539 0.49109196E+01 0.44063069E+02 1.587333 1.420875 -1.399454 2.276575 0.995244 3.318211 9.859854 0.442806 1.541631 -0.655363 0.011675 0.028532 0.003397 0.031015 0.004672 0.003749 0.002853 -0.002481 0.045463 -0.012471 -0.003823 0.016294 1.686977 1.322492 0.255183 0.014684 2.507045 -0.152387 1.231394 0.000687 30 H 3.407026 4.765777 14.115095 0.121705 1.336971 0.98955503E+01 0.10250237E+03 1.999334 1.833870 -1.272378 2.263950 0.994638 3.809848 10.973780 0.463964 1.274466 -0.709304 0.009929 0.009936 0.051368 0.053254 0.005748 0.002368 -0.004595 -0.024954 0.071707 -0.025909 0.001103 0.024806 2.064793 1.723080 0.191572 0.403797 1.808509 0.483383 2.662791 0.000669 31 H 2.691132 2.440139 13.587083 0.120409 1.264136 0.94615064E+01 0.97077267E+02 1.945266 1.810478 -1.189572 2.312401 0.993719 3.728531 10.747637 0.459506 1.299144 -0.704720 -0.001703 -0.035309 0.036465 0.050788 0.009541 0.001705 -0.009378 -0.032645 0.047750 -0.027271 0.004663 0.022608 1.992054 1.716953 0.028921 -0.022515 2.316368 -0.545012 1.942841 0.000629 32 H 2.043171 2.634504 5.577027 0.077425 1.147872 0.93755470E+01 0.96930710E+02 1.876342 1.834551 -1.438161 2.174178 0.991330 4.229239 12.639560 0.440096 1.346152 -0.691607 0.018276 -0.037283 -0.005948 0.041945 0.006059 -0.008990 0.005806 -0.006264 -0.005163 -0.014747 0.006995 0.007753 1.898187 1.809305 -0.331786 -0.114265 2.228525 0.196103 1.656729 0.001513 33 H 2.868800 4.646464 6.955637 0.298017 0.784246 0.57731729E+01 0.53339791E+02 1.546474 1.520533 -1.217530 2.400195 0.997206 2.948179 8.571942 0.441429 1.501787 -0.667057 0.004842 0.004810 0.035614 0.036262 0.012115 0.002727 0.005867 0.020759 0.035350 -0.022371 0.006168 0.016203 1.556404 1.337385 0.057419 0.077671 1.394580 0.102914 1.937248 -0.000049 34 H 3.442111 4.341446 5.458265 0.298270 0.774589 0.54918373E+01 0.50275932E+02 1.528819 1.472404 -1.447249 2.258418 0.996801 3.193349 9.342122 0.451956 1.480360 -0.667257 0.020166 -0.007082 -0.013290 0.025168 0.006916 0.009827 0.009063 0.014380 -0.017135 -0.014480 -0.004820 0.019301 1.562237 1.782647 -0.055028 -0.432167 1.329059 0.018741 1.575006 0.001214 35 H 0.456112 4.158628 7.371306 0.145607 1.171133 0.95230108E+01 0.98129054E+02 1.877560 1.833877 -1.226164 2.300034 0.994758 3.707110 10.802923 0.448834 1.324333 -0.699470 -0.002965 0.025397 0.010243 0.027545 -0.006603 -0.003761 0.005622 0.000435 0.003262 -0.007527 -0.003151 0.010677 1.885615 1.614869 -0.187141 -0.098811 2.245682 0.247306 1.796295 -0.000173 36 H -0.012691 2.698971 6.809591 0.152036 1.022887 0.79149535E+01 0.77534530E+02 1.691312 1.653262 -0.876465 2.467368 0.998602 3.412049 9.557463 0.482829 1.294990 -0.706475 -0.017621 -0.017390 -0.007206 0.025785 0.006840 -0.002964 -0.001146 0.001707 -0.014009 -0.006061 -0.003783 0.009844 1.701989 1.888891 0.355421 0.216522 1.627877 0.129457 1.589200 -0.000077 37 H 0.965224 9.355471 5.941340 0.100074 1.286250 0.97215010E+01 0.10024858E+03 1.955614 1.825039 -1.004684 2.386926 0.996500 3.766764 10.823540 0.462295 1.284820 -0.707907 0.006730 0.011142 0.062042 0.063393 -0.009998 0.003452 0.005903 -0.029759 0.062867 -0.028916 0.006070 0.022846 1.989974 1.537283 -0.002999 0.155901 1.685924 0.263810 2.746715 0.000069 38 H 0.247838 1.303781 4.081261 0.288785 0.789533 0.49108808E+01 0.44062639E+02 1.587326 1.420870 -1.399448 2.276579 0.995244 3.318198 9.859811 0.442807 1.541631 -0.655363 -0.011675 0.028532 -0.003396 0.031015 -0.004672 0.003749 -0.002853 -0.002481 0.045464 -0.012471 -0.003823 0.016294 1.686969 1.322487 -0.255181 0.014684 2.507031 0.152386 1.231390 0.000688 39 H 0.325474 9.576777 1.933904 0.121722 1.336920 0.98950985E+01 0.10249656E+03 1.999287 1.833831 -1.272367 2.263964 0.994638 3.809759 10.973477 0.463967 1.274470 -0.709303 -0.009929 0.009935 -0.051370 0.053256 -0.005748 0.002366 0.004594 -0.024952 0.071707 -0.025908 0.001102 0.024806 2.064744 1.723042 -0.191564 0.403781 1.808468 -0.483364 2.662721 0.000670 40 H 1.041368 7.251139 2.461917 0.120420 1.264094 0.94611244E+01 0.97072432E+02 1.945231 1.810447 -1.189557 2.312416 0.993719 3.728459 10.747402 0.459508 1.299152 -0.704719 0.001703 -0.035309 -0.036469 0.050790 -0.009540 0.001703 0.009378 -0.032645 0.047751 -0.027271 0.004663 0.022609 1.992017 1.716924 -0.028919 -0.022514 2.316321 0.544997 1.942806 0.000631 41 C 6.732684 0.898695 12.636983 0.625062 20.841017 0.22028522E+03 0.44215896E+04 6.973853 5.285123 0.131489 2.125006 0.999659 21.162759 58.437976 0.641737 0.475506 -1.017332 0.040139 -0.028340 -0.064333 0.080951 -0.027092 0.092403 -0.021274 0.106320 0.047511 -0.067680 -0.062615 0.130295 8.000867 6.745806 1.859333 -2.863256 10.245518 0.109058 7.011276 0.001936 42 C 5.889138 1.323025 13.832633 0.040859 26.872907 0.41489913E+03 0.96828918E+04 8.018155 6.902771 -0.381151 1.898301 0.998373 27.287559 79.275975 0.609408 0.430661 -1.050721 -0.048430 -0.061174 0.109525 0.134474 0.075017 0.033407 -0.015837 -0.003285 -0.079211 -0.083538 -0.006042 0.089580 8.805369 7.888389 0.771760 -0.394981 8.102958 1.368616 10.424760 0.002892 43 C 6.691626 1.545293 15.078036 -0.372152 31.585515 0.48554397E+03 0.11770380E+05 8.669574 7.252950 -0.179724 1.918916 0.997457 31.449156 92.718560 0.621888 0.406286 -1.067543 -0.053258 0.002427 -0.053462 0.075502 0.016082 0.036856 -0.010742 0.007943 -0.014035 -0.044593 0.005768 0.038824 9.689212 7.181207 0.012704 -0.372416 7.841989 2.550351 14.044440 0.006203 44 C 6.001113 2.203438 0.160490 0.647736 20.926626 0.23538742E+03 0.48107599E+04 7.075882 5.487608 -0.017413 2.058357 0.999817 21.753607 60.905495 0.624686 0.479749 -1.013585 0.002184 0.002216 0.021968 0.022187 0.065116 -0.016241 -0.025616 -0.071511 -0.097505 -0.058081 -0.039521 0.097602 8.064920 6.043817 -1.655323 0.037074 5.707022 2.126249 12.443919 -0.000456 45 C 6.566214 5.317117 12.998085 0.141659 25.013211 0.33697361E+03 0.74616555E+04 7.498898 6.163745 0.395691 2.137386 0.999813 26.144117 73.852708 0.654248 0.422790 -1.056153 0.003513 0.011832 -0.061981 0.063198 -0.000474 -0.016096 -0.003276 0.007561 0.096344 -0.020665 -0.016826 0.037491 8.048021 4.986620 -1.494090 -1.222266 9.209972 -0.422288 9.947472 -0.002733 46 C 6.912590 5.198767 10.869988 -0.040543 28.644521 0.39334504E+03 0.90428800E+04 8.145012 6.600852 0.266694 2.067413 0.999772 28.364060 81.334047 0.641380 0.415391 -1.062048 0.009496 -0.054861 0.070269 0.089653 -0.000992 -0.007134 -0.021983 -0.056941 0.162730 -0.056163 -0.006369 0.062531 8.818113 5.808910 -2.063695 -1.930098 10.231369 1.014804 10.414060 0.002487 47 C 6.525156 6.435194 11.144426 -0.059285 29.913189 0.41921402E+03 0.98134557E+04 8.430087 6.864509 0.116203 2.012641 0.999509 29.232412 85.183922 0.620734 0.421516 -1.055887 -0.010214 0.033655 0.075054 0.082886 0.000230 -0.008478 -0.015422 -0.020992 0.125718 -0.032538 -0.014439 0.046977 9.115804 5.989260 -1.731000 -1.129274 12.217324 -1.230523 9.140829 0.001806 48 C 4.464817 5.709695 3.412017 0.625072 20.841073 0.22028578E+03 0.44216064E+04 6.973874 5.285135 0.131463 2.124995 0.999659 21.162833 58.438335 0.641735 0.475507 -1.017330 -0.040144 -0.028341 0.064332 0.080952 0.027090 0.092405 0.021275 0.106314 0.047510 -0.067676 -0.062619 0.130295 8.000894 6.745823 -1.859327 -2.863268 10.245551 -0.109072 7.011309 0.001942 49 C 5.308361 6.134025 2.216367 0.040856 26.873118 0.41490234E+03 0.96829922E+04 8.018206 6.902803 -0.381170 1.898291 0.998373 27.287794 79.276946 0.609405 0.430662 -1.050720 0.048431 -0.061174 -0.109527 0.134477 -0.075019 0.033399 0.015838 -0.003288 -0.079220 -0.083535 -0.006047 0.089583 8.805434 7.888433 -0.771755 -0.394983 8.103015 -1.368645 10.424854 0.002894 50 C 4.505874 6.356293 0.970965 -0.372152 31.585677 0.48554665E+03 0.11770464E+05 8.669609 7.252973 -0.179732 1.918911 0.997458 31.449288 92.719108 0.621886 0.406287 -1.067543 0.053256 0.002428 0.053456 0.075496 -0.016089 0.036866 0.010747 0.007952 -0.014028 -0.044606 0.005768 0.038837 9.689258 7.181230 -0.012707 -0.372404 7.842010 -2.550364 14.044536 0.006200 51 C 5.196387 7.014438 15.888510 0.647733 20.926586 0.23538687E+03 0.48107442E+04 7.075862 5.487593 -0.017399 2.058363 0.999817 21.753584 60.905337 0.624688 0.479748 -1.013586 -0.002181 0.002214 -0.021968 0.022187 -0.065112 -0.016250 0.025610 -0.071507 -0.097509 -0.058077 -0.039521 0.097598 8.064898 6.043798 1.655317 0.037075 5.707006 -2.126240 12.443891 -0.000461 52 C 4.631286 0.506117 3.050915 0.141665 25.013298 0.33697539E+03 0.74617060E+04 7.498919 6.163764 0.395682 2.137383 0.999813 26.144189 73.853015 0.654246 0.422790 -1.056152 -0.003513 0.011832 0.061982 0.063199 0.000475 -0.016095 0.003276 0.007558 0.096348 -0.020665 -0.016826 0.037491 8.048045 4.986635 1.494101 -1.222267 9.210020 0.422279 9.947480 -0.002731 53 C 4.284910 0.387767 5.179012 -0.040537 28.644407 0.39334387E+03 0.90428436E+04 8.144985 6.600839 0.266704 2.067417 0.999772 28.363975 81.333674 0.641381 0.415391 -1.062049 -0.009494 -0.054856 -0.070267 0.089648 0.000993 -0.007131 0.021987 -0.056940 0.162746 -0.056165 -0.006373 0.062538 8.818080 5.808891 2.063678 -1.930083 10.231329 -1.014783 10.414019 0.002490 54 C 4.672344 1.624194 4.904574 -0.059278 29.913035 0.41921218E+03 0.98134007E+04 8.430064 6.864500 0.116199 2.012642 0.999509 29.232286 85.183467 0.620734 0.421517 -1.055887 0.010214 0.033653 -0.075049 0.082880 -0.000230 -0.008476 0.015421 -0.020989 0.125736 -0.032539 -0.014442 0.046981 9.115775 5.989250 1.730990 -1.129269 12.217272 1.230515 9.140804 0.001811 55 C 3.000183 8.723305 11.436517 0.625067 20.841090 0.22028597E+03 0.44216101E+04 6.973873 5.285134 0.131470 2.124997 0.999659 21.162836 58.438296 0.641736 0.475506 -1.017331 0.040141 0.028338 0.064328 0.080947 0.027091 -0.092401 -0.021277 0.106317 0.047504 -0.067676 -0.062617 0.130293 8.000894 6.745823 -1.859335 2.863266 10.245560 0.109061 7.011297 0.001938 56 C 2.156638 8.298975 10.240867 0.040865 26.872831 0.41489718E+03 0.96828378E+04 8.018144 6.902756 -0.381150 1.898300 0.998373 27.287565 79.276035 0.609408 0.430661 -1.050721 -0.048426 0.061178 -0.109524 0.134474 -0.075014 -0.033408 -0.015837 -0.003291 -0.079212 -0.083538 -0.006040 0.089578 8.805359 7.888377 -0.771754 0.394983 8.102963 1.368608 10.424738 0.002894 57 C 2.959126 8.076707 8.995465 -0.372153 31.585525 0.48554430E+03 0.11770391E+05 8.669578 7.252954 -0.179734 1.918913 0.997457 31.449177 92.718659 0.621888 0.406286 -1.067543 -0.053257 -0.002425 0.053463 0.075501 -0.016082 -0.036855 -0.010740 0.007944 -0.014037 -0.044591 0.005767 0.038824 9.689217 7.181211 -0.012712 0.372406 7.841992 2.550350 14.044447 0.006202 58 C 2.268613 7.418562 7.864010 0.647739 20.926631 0.23538760E+03 0.48107641E+04 7.075881 5.487608 -0.017413 2.058357 0.999817 21.753613 60.905504 0.624686 0.479749 -1.013585 0.002184 -0.002216 -0.021969 0.022188 -0.065115 0.016241 -0.025614 -0.071510 -0.097504 -0.058080 -0.039520 0.097600 8.064918 6.043813 1.655320 -0.037076 5.707022 2.126250 12.443918 -0.000462 59 C 2.833714 4.304883 11.075415 0.141662 25.013193 0.33697293E+03 0.74616367E+04 7.498889 6.163733 0.395688 2.137385 0.999813 26.144114 73.852680 0.654249 0.422789 -1.056153 0.003514 -0.011832 0.061980 0.063197 0.000475 0.016095 -0.003272 0.007558 0.096348 -0.020664 -0.016827 0.037491 8.048015 4.986610 1.494088 1.222269 9.209967 -0.422280 9.947468 -0.002733 60 C 3.180090 4.423233 13.203512 -0.040556 28.644968 0.39335188E+03 0.90430808E+04 8.145094 6.600906 0.266693 2.067406 0.999772 28.364415 81.335383 0.641378 0.415391 -1.062048 0.009497 0.054859 -0.070272 0.089654 0.000994 0.007138 -0.021982 -0.056944 0.162739 -0.056166 -0.006367 0.062533 8.818209 5.808963 2.063723 1.930123 10.231491 1.014824 10.414172 0.002489 61 C 2.792657 3.186806 12.929074 -0.059289 29.913398 0.41921676E+03 0.98135409E+04 8.430132 6.864535 0.116192 2.012634 0.999509 29.232588 85.184665 0.620732 0.421517 -1.055886 -0.010212 -0.033657 -0.075055 0.082887 -0.000230 0.008479 -0.015423 -0.020992 0.125706 -0.032536 -0.014438 0.046974 9.115859 5.989283 1.731018 1.129281 12.217416 -1.230522 9.140878 0.001810 62 C 0.732317 3.912305 4.612483 0.625074 20.841096 0.22028609E+03 0.44216143E+04 6.973879 5.285138 0.131455 2.124992 0.999659 21.162857 58.438422 0.641735 0.475507 -1.017330 -0.040147 0.028341 -0.064329 0.080952 -0.027090 -0.092405 0.021276 0.106312 0.047506 -0.067674 -0.062620 0.130294 8.000900 6.745830 1.859324 2.863272 10.245555 -0.109075 7.011315 0.001941 63 C 1.575862 3.487975 5.808133 0.040855 26.873117 0.41490218E+03 0.96829877E+04 8.018204 6.902799 -0.381164 1.898292 0.998373 27.287811 79.276993 0.609406 0.430661 -1.050720 0.048430 0.061175 0.109528 0.134478 0.075019 -0.033397 0.015838 -0.003290 -0.079226 -0.083533 -0.006049 0.089583 8.805432 7.888430 0.771751 0.394983 8.103017 -1.368636 10.424850 0.002892 64 C 0.773374 3.265707 7.053535 -0.372153 31.585686 0.48554637E+03 0.11770457E+05 8.669614 7.252972 -0.179743 1.918908 0.997458 31.449303 92.719189 0.621886 0.406287 -1.067543 0.053255 -0.002429 -0.053454 0.075494 0.016090 -0.036868 0.010746 0.007953 -0.014030 -0.044608 0.005767 0.038840 9.689267 7.181232 0.012703 0.372410 7.842013 -2.550370 14.044557 0.006201 65 C 1.463886 2.607562 8.184990 0.647733 20.926650 0.23538763E+03 0.48107652E+04 7.075882 5.487605 -0.017416 2.058356 0.999817 21.753650 60.905626 0.624687 0.479748 -1.013585 -0.002180 -0.002216 0.021968 0.022186 0.065112 0.016252 0.025607 -0.071506 -0.097507 -0.058077 -0.039520 0.097597 8.064924 6.043808 -1.655319 -0.037064 5.707021 -2.126259 12.443943 -0.000461 66 C 0.898786 9.115883 4.973585 0.141670 25.013148 0.33697292E+03 0.74616364E+04 7.498889 6.163742 0.395689 2.137387 0.999813 26.144062 73.852536 0.654247 0.422790 -1.056153 -0.003515 -0.011832 -0.061981 0.063198 -0.000474 0.016093 0.003275 0.007559 0.096344 -0.020664 -0.016825 0.037489 8.048012 4.986614 -1.494092 1.222261 9.209977 0.422279 9.947444 -0.002732 67 C 0.552410 9.234233 2.845488 -0.040542 28.644665 0.39334803E+03 0.90429652E+04 8.145032 6.600873 0.266703 2.067414 0.999772 28.364174 81.334422 0.641380 0.415391 -1.062049 -0.009496 0.054856 0.070269 0.089650 -0.000994 0.007133 0.021986 -0.056942 0.162747 -0.056166 -0.006371 0.062537 8.818133 5.808925 -2.063696 1.930095 10.231402 -1.014791 10.414074 0.002489 68 C 0.939844 7.997806 3.119926 -0.059282 29.913232 0.41921509E+03 0.98134874E+04 8.430097 6.864520 0.116197 2.012639 0.999509 29.232442 85.184047 0.620733 0.421517 -1.055887 0.010213 -0.033653 0.075051 0.082882 0.000230 0.008477 0.015422 -0.020991 0.125729 -0.032539 -0.014441 0.046980 9.115814 5.989270 -1.731001 1.129273 12.217337 1.230521 9.140836 0.001810 69 N 4.836574 0.230928 14.012382 -0.590777 35.412847 0.65562073E+03 0.16846682E+05 8.948340 8.150749 -0.290696 1.890973 0.996891 32.336912 92.905299 0.627293 0.379991 -1.103968 0.064496 0.086513 -0.008703 0.108259 0.090372 -0.014091 -0.035927 0.088011 0.039553 -0.111512 0.006798 0.104714 9.462237 9.533364 1.764694 0.641781 10.218270 0.291177 8.635076 0.063002 70 N 6.288516 6.506396 12.492542 -0.298894 40.499709 0.58926164E+03 0.14764917E+05 9.994367 7.929903 -0.220233 1.921540 0.999140 30.201775 86.103190 0.610836 0.400183 -1.088147 0.034691 -0.085539 -0.103628 0.138778 0.001047 -0.019158 -0.054235 0.023629 0.047976 -0.060750 0.000828 0.059922 11.346607 7.367031 -3.317863 -1.987279 15.807977 1.645895 10.864815 0.049955 71 N 6.955140 4.467495 12.011072 -0.190359 30.714624 0.42162524E+03 0.97525544E+04 8.417668 6.726325 -0.252757 1.978545 0.997037 26.581523 73.701155 0.658042 0.402402 -1.082613 -0.014915 0.073664 -0.041083 0.085654 -0.019907 -0.017037 0.007370 -0.080353 0.149537 -0.071611 0.016509 0.055102 9.368328 5.933291 -2.795198 -0.945534 14.238185 -0.534110 7.933508 0.001685 72 N 6.360926 5.041928 2.036618 -0.590769 35.412877 0.65562166E+03 0.16846711E+05 8.948353 8.150763 -0.290703 1.890972 0.996891 32.336868 92.905182 0.627292 0.379992 -1.103967 -0.064497 0.086515 0.008699 0.108260 -0.090367 -0.014091 0.035923 0.088014 0.039547 -0.111507 0.006797 0.104711 9.462252 9.533391 -1.764713 0.641789 10.218305 -0.291185 8.635060 0.063014 73 N 4.908984 1.695396 3.556458 -0.298891 40.500043 0.58926720E+03 0.14765090E+05 9.994410 7.929932 -0.220231 1.921537 0.999140 30.201944 86.103757 0.610836 0.400182 -1.088148 -0.034691 -0.085540 0.103627 0.138778 -0.001045 -0.019158 0.054235 0.023625 0.047981 -0.060749 0.000826 0.059923 11.346662 7.367063 3.317889 -1.987284 15.808081 -1.645916 10.864842 0.049963 74 N 4.242360 9.278495 4.037928 -0.190361 30.714955 0.42163049E+03 0.97527084E+04 8.417727 6.726366 -0.252759 1.978540 0.997037 26.581722 73.701881 0.658041 0.402402 -1.082612 0.014917 0.073664 0.041081 0.085654 0.019908 -0.017038 -0.007367 -0.080360 0.149546 -0.071616 0.016512 0.055104 9.368400 5.933330 2.795224 -0.945539 14.238320 0.534112 7.933549 0.001687 75 N 1.104073 9.391072 10.061118 -0.590791 35.413205 0.65562917E+03 0.16846960E+05 8.948409 8.150809 -0.290682 1.890972 0.996892 32.337171 92.906339 0.627290 0.379992 -1.103967 0.064500 -0.086505 0.008705 0.108255 -0.090375 0.014087 -0.035930 0.088023 0.039557 -0.111520 0.006802 0.104718 9.462314 9.533430 -1.764710 -0.641772 10.218372 0.291181 8.635139 0.063004 76 N 2.556016 3.115604 11.580958 -0.298904 40.500072 0.58926665E+03 0.14765084E+05 9.994453 7.929955 -0.220245 1.921534 0.999140 30.201918 86.103918 0.610831 0.400185 -1.088145 0.034693 0.085537 0.103626 0.138775 -0.001051 0.019155 -0.054235 0.023639 0.047972 -0.060751 0.000831 0.059920 11.346721 7.367087 3.317909 1.987311 15.808158 1.645953 10.864917 0.049962 77 N 3.222640 5.154505 12.062428 -0.190366 30.714982 0.42163033E+03 0.97527053E+04 8.417736 6.726366 -0.252759 1.978540 0.997037 26.581738 73.701965 0.658040 0.402402 -1.082612 -0.014916 -0.073666 0.041081 0.085655 0.019908 0.017038 0.007368 -0.080358 0.149539 -0.071614 0.016512 0.055102 9.368414 5.933330 2.795227 0.945539 14.238345 -0.534121 7.933568 0.001686 78 N 2.628426 4.580072 5.987882 -0.590773 35.412785 0.65561933E+03 0.16846634E+05 8.948334 8.150745 -0.290700 1.890974 0.996891 32.336805 92.904910 0.627293 0.379992 -1.103967 -0.064498 -0.086515 -0.008697 0.108261 0.090366 0.014089 0.035924 0.088019 0.039542 -0.111508 0.006797 0.104711 9.462232 9.533367 1.764714 -0.641782 10.218282 -0.291180 8.635046 0.063007 79 N 1.176484 7.926604 4.468042 -0.298893 40.499901 0.58926485E+03 0.14765018E+05 9.994396 7.929923 -0.220237 1.921537 0.999140 30.201866 86.103515 0.610835 0.400183 -1.088148 -0.034694 0.085541 -0.103627 0.138778 0.001047 0.019156 0.054234 0.023628 0.047983 -0.060748 0.000826 0.059922 11.346645 7.367051 -3.317879 1.987285 15.808047 -1.645919 10.864838 0.049956 80 N 0.509860 0.343505 3.986572 -0.190360 30.714949 0.42163031E+03 0.97527029E+04 8.417724 6.726364 -0.252757 1.978541 0.997037 26.581718 73.701860 0.658041 0.402402 -1.082612 0.014916 -0.073665 -0.041080 0.085654 -0.019908 0.017038 -0.007366 -0.080360 0.149548 -0.071617 0.016513 0.055104 9.368397 5.933326 -2.795220 0.945535 14.238319 0.534122 7.933547 0.001687 81 O -0.023888 1.773335 12.181191 -0.562386 39.395603 0.53786745E+03 0.12897086E+05 9.171020 7.173357 0.364158 2.179109 0.997496 27.040859 70.373326 0.712014 0.358757 -1.142222 -0.008078 -0.016044 -0.000887 0.017985 0.022382 0.044475 -0.050184 -0.014462 -0.046790 -0.082071 0.027601 0.054470 10.629258 10.377497 4.121121 -4.011630 13.281319 -3.025239 8.228957 0.008303 82 O 6.727458 9.311209 12.362545 -0.543963 36.573738 0.53397314E+03 0.12804396E+05 8.742638 7.155387 0.409155 2.191590 0.996888 27.142729 71.073249 0.710376 0.359566 -1.139446 0.006105 0.023039 0.007316 0.024932 0.009825 0.026663 -0.000549 -0.035634 -0.108737 -0.050595 0.011492 0.039103 9.836498 7.375661 1.830391 -1.910449 15.259875 1.244134 6.873959 0.048351 83 O 6.534861 2.194778 1.304784 -0.577750 38.181927 0.55446513E+03 0.13441521E+05 9.007645 7.276977 0.301377 2.133181 0.997497 28.131313 74.425090 0.705461 0.358145 -1.138880 -0.032103 0.011182 -0.011792 0.035982 0.024184 0.009428 0.004993 -0.031146 0.173658 -0.058010 -0.001498 0.059508 10.273336 6.576179 -0.632101 1.899083 7.037157 1.528139 17.206671 0.066234 84 O 4.951534 2.824057 -0.030493 -0.623219 29.447968 0.50988277E+03 0.12068864E+05 7.345584 6.881012 0.991772 2.341775 0.998759 28.351676 73.408672 0.743095 0.348229 -1.150280 0.010678 -0.004833 -0.010730 0.015891 -0.001298 0.019485 -0.045936 0.004242 -0.338419 -0.126464 0.056524 0.069940 7.429884 7.994816 -2.433271 1.038837 7.048790 0.067975 7.246044 0.000469 85 O 3.756388 6.584335 3.867809 -0.562392 39.396252 0.53787770E+03 0.12897397E+05 9.171128 7.173432 0.364130 2.179097 0.997496 27.041078 70.374154 0.712010 0.358758 -1.142221 0.008081 -0.016045 0.000881 0.017986 -0.022381 0.044474 0.050183 -0.014465 -0.046784 -0.082068 0.027599 0.054469 10.629391 10.377622 -4.121175 -4.011691 13.281492 3.025284 8.229061 0.008299 86 O 4.470042 4.500209 3.686455 -0.543963 36.574194 0.53398067E+03 0.12804623E+05 8.742711 7.155437 0.409158 2.191588 0.996888 27.142910 71.073892 0.710374 0.359566 -1.139446 -0.006105 0.023040 -0.007318 0.024933 -0.009826 0.026664 0.000548 -0.035632 -0.108728 -0.050594 0.011493 0.039101 9.836587 7.375719 -1.830406 -1.910466 15.260030 -1.244152 6.874013 0.048357 87 O 4.662639 7.005778 14.744216 -0.577749 38.181548 0.55445821E+03 0.13441315E+05 9.007610 7.276951 0.301350 2.133177 0.997497 28.131072 74.424417 0.705459 0.358147 -1.138878 0.032105 0.011182 0.011778 0.035979 -0.024189 0.009435 -0.004988 -0.031146 0.173659 -0.058015 -0.001494 0.059509 10.273295 6.576158 0.632102 1.899083 7.037133 -1.528119 17.206595 0.066213 88 O 6.245965 7.635057 0.030493 -0.623236 29.448329 0.50989085E+03 0.12069103E+05 7.345637 6.881060 0.991790 2.341774 0.998759 28.351925 73.409456 0.743094 0.348229 -1.150280 -0.010678 -0.004835 0.010700 0.015871 0.001301 0.019475 0.045929 0.004244 -0.338420 -0.126459 0.056523 0.069937 7.429938 7.994865 2.433290 1.038839 7.048841 -0.067985 7.246106 0.000469 89 O 3.708612 7.848665 11.892309 -0.562401 39.396364 0.53787948E+03 0.12897448E+05 9.171135 7.173436 0.364159 2.179104 0.997496 27.041147 70.374313 0.712011 0.358757 -1.142222 -0.008081 0.016047 0.000881 0.017988 -0.022381 -0.044471 -0.050185 -0.014463 -0.046790 -0.082068 0.027599 0.054469 10.629402 10.377626 -4.121183 4.011688 13.281524 -3.025288 8.229056 0.008297 90 O 2.994958 0.310791 11.710955 -0.543976 36.574245 0.53398147E+03 0.12804644E+05 8.742704 7.155430 0.409196 2.191597 0.996888 27.142974 71.074000 0.710376 0.359564 -1.139448 0.006102 -0.023034 -0.007327 0.024930 -0.009824 -0.026665 -0.000548 -0.035631 -0.108736 -0.050597 0.011495 0.039101 9.836582 7.375710 -1.830411 1.910466 15.260031 1.244140 6.874005 0.048358 91 O 2.802361 7.427222 6.719716 -0.577758 38.181984 0.55446621E+03 0.13441553E+05 9.007651 7.276981 0.301390 2.133184 0.997497 28.131350 74.425188 0.705461 0.358145 -1.138880 -0.032104 -0.011184 0.011794 0.035984 -0.024183 -0.009427 0.004994 -0.031144 0.173654 -0.058007 -0.001499 0.059507 10.273342 6.576183 0.632100 -1.899085 7.037161 1.528142 17.206682 0.066230 92 O 1.219034 6.797943 8.054993 -0.623222 29.447989 0.50988339E+03 0.12068883E+05 7.345587 6.881015 0.991775 2.341775 0.998759 28.351702 73.408750 0.743095 0.348229 -1.150280 0.010678 0.004832 0.010726 0.015888 0.001300 -0.019484 -0.045934 0.004243 -0.338421 -0.126464 0.056524 0.069940 7.429885 7.994815 2.433271 -1.038833 7.048797 0.067981 7.246043 0.000465 93 O 0.023888 3.037665 4.156691 -0.562397 39.396533 0.53788240E+03 0.12897539E+05 9.171170 7.173463 0.364130 2.179094 0.997496 27.041192 70.374551 0.712008 0.358758 -1.142221 0.008080 0.016046 -0.000876 0.017986 0.022380 -0.044473 0.050183 -0.014466 -0.046782 -0.082067 0.027598 0.054469 10.629442 10.377675 4.121193 4.011719 13.281548 3.025299 8.229104 0.008299 94 O 0.737542 5.121791 4.338045 -0.543970 36.574220 0.53398106E+03 0.12804633E+05 8.742710 7.155435 0.409176 2.191594 0.996888 27.142933 71.073924 0.710374 0.359565 -1.139447 -0.006107 -0.023039 0.007325 0.024935 0.009826 -0.026665 0.000549 -0.035632 -0.108727 -0.050595 0.011494 0.039101 9.836587 7.375715 1.830404 1.910465 15.260035 -1.244155 6.874012 0.048352 95 O 0.930139 2.616222 9.329284 -0.577767 38.182126 0.55446834E+03 0.13441622E+05 9.007687 7.277006 0.301384 2.133182 0.997497 28.131363 74.425358 0.705458 0.358146 -1.138879 0.032111 -0.011188 -0.011777 0.035986 0.024190 -0.009434 -0.004987 -0.031145 0.173655 -0.058015 -0.001493 0.059507 10.273385 6.576204 -0.632109 -1.899084 7.037193 -1.528148 17.206759 0.066221 96 O 2.513466 1.986943 7.994007 -0.623245 29.448584 0.50989700E+03 0.12069284E+05 7.345674 6.881097 0.991794 2.341772 0.998759 28.352084 73.409964 0.743092 0.348228 -1.150281 -0.010680 0.004836 -0.010694 0.015868 -0.001304 -0.019474 0.045927 0.004248 -0.338419 -0.126458 0.056521 0.069937 7.429974 7.994903 -2.433298 -1.038845 7.048870 -0.067989 7.246149 0.000472 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.999805 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 6108 The rms potential error without charges in kcal/mol is= 3.51808 The rms potential error with partial charges in kcal/mol is= 0.82911 The RRMSE value at monopole order= 0.23567 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.83204 The RRMSE value at monopole order with cloud penetration is= 0.23650 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68641 The RRMSE value at dipole order= 0.19511 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68772 The RRMSE value at dipole order with cloud penetration= 0.19548 ****************************************************** 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.