170 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.049500 0.000000 0.000000 }, { -5.590754 12.889217 0.000000 }, { -4.229283 -6.444472 16.324053 }] Ni 3.931325 -5.129002 15.900607 0.800529 Ni -3.931149 5.129268 15.900607 0.800889 Ni 4.984255 8.010198 7.738581 0.800749 Ni 3.474577 4.879149 7.738581 0.800459 H 1.679705 12.193208 1.077387 0.483936 H 10.463602 2.534029 1.067593 0.090994 H -1.681698 2.001714 2.242925 0.128968 H 6.042715 10.980336 1.443046 0.140736 H 4.137201 11.677633 0.290568 0.097270 H -6.020651 11.519116 2.690204 0.093394 H -1.257213 0.708945 4.518498 0.098678 H 10.744489 -0.763001 4.841714 0.135323 H 4.211382 10.292089 5.915837 0.106868 H -6.318443 9.164294 7.228291 0.105224 H 0.317221 -2.017112 6.023576 0.124469 H -1.678979 2.682358 13.411842 0.113449 H -0.802202 1.603515 11.577018 0.098436 H 0.758763 2.633352 10.205798 0.109135 H 0.396353 6.024524 12.412810 0.119683 H 6.779053 0.696027 1.077387 0.483084 H -2.004844 10.355206 1.067593 0.090849 H -3.909031 10.887540 2.242925 0.127609 H 2.416047 1.908905 1.443046 0.140395 H 4.321548 1.211589 0.290568 0.096956 H 0.429926 1.370146 2.690204 0.093236 H 1.257263 -0.708869 4.518498 0.098066 H 3.305065 0.763082 4.841714 0.135007 H 4.247429 2.597227 5.915837 0.107217 H 0.727769 3.725044 7.228291 0.105019 H -0.317155 2.017213 6.023576 0.124854 H 1.679127 -2.682134 13.411842 0.111399 H 0.802330 -1.603322 11.577018 0.098192 H -0.758650 -2.633182 10.205798 0.118303 H -5.986970 6.864901 12.412810 0.119646 H 3.493114 6.393129 9.239414 0.483965 H 10.776496 -2.281314 9.229620 0.090976 H 9.530399 -0.746199 10.404951 0.128944 H 6.234977 -2.976040 9.605073 0.140731 H 2.042200 8.442508 8.452595 0.097282 H 5.938914 -0.939533 10.852230 0.093396 H 8.175477 -0.871205 12.680524 0.098656 H 7.639978 -3.335621 13.003741 0.135313 H 6.332317 -4.930008 14.077863 0.106869 H 3.897067 -2.149793 15.390317 0.105216 H 5.048034 -0.511583 14.185602 0.124482 H 0.333534 5.971618 5.249815 0.113439 H -1.005111 6.346679 3.414992 0.098419 H -0.681482 8.188537 2.043771 0.109108 H 2.573843 9.205514 4.250783 0.119667 H 4.965734 6.496243 9.239414 0.483064 H 3.273106 2.281469 9.229620 0.090831 H 4.519215 0.746373 10.404951 0.127572 H 7.814629 2.976201 9.605073 0.140322 H 6.416639 4.446851 8.452595 0.096926 H 8.110706 0.939715 10.852230 0.093217 H 5.874162 0.871417 12.680524 0.098066 H 6.409665 3.335838 13.003741 0.135002 H -6.332162 4.930243 14.077863 0.107213 H -3.896897 2.150050 15.390317 0.105023 H -5.047878 0.511821 14.185602 0.124914 H 8.125270 6.917687 5.249815 0.111360 H 9.463894 6.542595 3.414992 0.098158 H 9.140250 4.700715 2.043771 0.118294 H 5.884950 3.683774 4.250783 0.119643 C 10.700683 1.627918 1.152478 0.090091 C 11.843347 1.322449 1.857677 -0.214472 C 12.203349 -0.025762 1.988270 0.136134 C 5.823067 11.891603 1.387545 -0.199257 C 4.678458 12.331120 0.695405 0.126248 C -0.646073 -0.415009 2.837120 -0.089026 C -0.761477 -0.132722 4.361787 -0.100322 C -1.345678 -1.266966 5.230227 0.133392 C 11.294080 -1.398436 5.266139 -0.196279 C 5.142294 10.413248 5.935426 0.080480 C -6.838691 9.728837 6.689597 0.117063 C -0.615052 -2.118937 5.977868 -0.217087 C -0.806655 4.486846 13.062507 -0.019385 C -1.102753 3.145076 12.830706 -0.113466 C -0.550962 2.491584 11.750053 -0.105380 C 0.361108 3.106393 10.914262 -0.126665 C 0.690438 4.481674 11.152593 -0.017633 C 0.143148 5.137744 12.226716 -0.137781 C -1.463326 5.233141 14.221515 0.581874 C 1.706375 5.177684 10.231916 0.566360 C -2.241924 11.261319 1.152478 0.091177 C -3.384580 11.566799 1.857677 -0.213213 C 1.846173 0.025795 1.988270 0.137255 C 2.635694 0.997637 1.387545 -0.199120 C 3.780296 0.558109 0.695405 0.127694 C 0.646104 0.415057 2.837120 -0.090360 C 0.761525 0.132795 4.361787 -0.097803 C 1.345735 1.267054 5.230227 0.132912 C 2.755478 1.398524 5.266139 -0.195185 C 3.316518 2.476068 5.935426 0.079524 C 1.248011 3.160492 6.689597 0.116731 C 0.615118 2.119037 5.977868 -0.217411 C 0.806799 -4.486627 13.062507 -0.019703 C 1.102894 -3.144862 12.830706 -0.109865 C 0.551091 -2.491387 11.750053 -0.106729 C -0.360987 -3.106210 10.914262 -0.134480 C -6.281069 8.407730 11.152593 -0.018584 C -5.733768 7.751677 12.226716 -0.137811 C 1.463483 -5.232903 14.221515 0.581614 C -7.297016 7.711704 10.231916 0.566178 C 9.850874 -2.424384 9.314505 0.090072 C 9.115930 -1.497643 10.019704 -0.214473 C 7.735805 -1.703870 10.150296 0.136167 C 7.158392 -2.814925 9.549571 -0.199258 C 2.426334 9.199108 8.857431 0.126265 C 6.901153 -0.757794 10.999147 -0.089028 C 7.206050 -0.751337 12.523813 -0.100323 C 6.397951 -1.738643 13.392253 0.133360 C 6.838321 -3.084277 13.428166 -0.196292 C 6.073029 -4.027762 14.097452 0.080465 C 4.622011 -2.402426 14.851623 0.117048 C 5.325600 -1.407384 14.139895 -0.217115 C 1.641871 7.489965 4.900481 -0.019400 C 0.528739 6.684387 4.668679 -0.113465 C -0.290360 6.930562 3.588027 -0.105387 C -0.089268 8.011960 2.752235 -0.126688 C 1.041384 8.861362 2.990567 -0.017665 C 1.861057 8.620342 4.064689 -0.137814 C 2.587844 7.184500 6.059488 0.581873 C 1.275639 10.070363 2.069890 0.566373 C 4.198729 2.424540 9.314505 0.091149 C 4.933681 1.497811 10.019704 -0.213264 C 6.313807 1.704039 10.150296 0.137218 C 6.891213 2.815085 9.549571 -0.199169 C 6.032509 3.690257 8.857431 0.127655 C 7.148468 0.757978 10.999147 -0.090343 C 6.843588 0.751546 12.523813 -0.097819 C -6.397803 1.738867 13.392253 0.132941 C -6.838173 3.084502 13.428166 -0.195136 C -6.072874 4.027998 14.097452 0.079516 C -4.621847 2.402674 14.851623 0.116744 C -5.325445 1.407621 14.139895 -0.217404 C 6.816929 5.399334 4.900481 -0.019735 C 7.930059 6.204908 4.668679 -0.109932 C 8.749146 5.958715 3.588027 -0.106766 C 8.548044 4.877303 2.752235 -0.134487 C 7.417395 4.027905 2.990567 -0.018587 C 6.597734 4.268943 4.064689 -0.137840 C 5.870969 5.704818 6.059488 0.581621 C 7.183129 2.818889 2.069890 0.566179 N 9.899216 0.719223 0.571342 -0.216599 N 5.917518 9.526476 6.617771 -0.195558 N -1.440463 12.170003 0.571342 -0.218880 N 2.541301 3.362852 6.617771 -0.195006 N 3.745400 9.367956 8.733368 -0.216594 N 4.951005 -3.669436 14.779798 -0.195589 N 4.713442 3.521407 8.733368 -0.218844 N -4.950842 3.669684 14.779798 -0.195052 O -1.214442 6.447307 14.373655 -0.550329 O -2.199723 4.517796 14.986460 -0.566186 O 2.142202 6.304204 10.522485 -0.556275 O 2.030262 4.515169 9.163997 -0.597983 O -4.376153 6.442151 14.373655 -0.549359 O 2.199888 -4.517545 14.986460 -0.566394 O 6.316660 6.585189 10.522485 -0.555552 O 6.428585 8.374201 9.163997 -0.599275 O 3.602698 7.895986 6.211629 -0.550311 O 2.224612 6.224260 6.824434 -0.566135 O 2.135696 10.918475 2.360458 -0.556212 O 0.538953 10.103866 1.001970 -0.597988 O 4.856116 4.993335 6.211629 -0.549299 O 6.234209 6.665071 6.824434 -0.566370 O 6.323076 1.970781 2.360458 -0.555633 O 7.919804 2.785368 1.001970 -0.599365 O 7.024754 0.000006 0.760701 -0.917655 O 4.229422 6.444683 8.922727 -0.917614 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 Ni 3.931325 -5.129002 15.900607 0.800529 91.098330 0.16139880E+04 0.49065944E+05 16.502376 13.056380 0.709377 2.117909 0.991783 45.096261 116.950877 0.508686 0.396074 -1.156776 -0.099535 -0.012401 -0.003934 0.100382 -0.008350 -0.025176 0.031783 -0.065038 0.032014 -0.048926 -0.008115 0.057041 21.020610 22.471056 1.858931 2.049561 18.062017 0.881714 22.528756 1.776240 2 Ni -3.931149 5.129268 15.900607 0.800889 91.099950 0.16140472E+04 0.49069625E+05 16.504634 13.058077 0.707209 2.117368 0.991776 45.100265 116.974648 0.508553 0.396163 -1.156678 0.100206 0.012951 -0.003889 0.101114 -0.008594 0.024876 -0.031247 -0.064209 0.033560 -0.048418 -0.007969 0.056387 21.023125 22.480009 1.860198 -2.049830 18.061142 -0.873821 22.528224 1.775563 3 Ni 4.984255 8.010198 7.738581 0.800749 91.099944 0.16140366E+04 0.49066947E+05 16.501477 13.055753 0.709581 2.118018 0.991780 45.093542 116.936686 0.508755 0.396024 -1.156833 0.028218 -0.096259 -0.003942 0.100387 0.018053 0.039202 -0.010446 0.056628 0.031993 -0.048940 -0.008125 0.057065 21.019385 17.401854 -0.339587 -0.007001 23.129067 2.231145 22.527234 1.775456 4 Ni 3.474577 4.879149 7.738581 0.800459 91.097448 0.16139769E+04 0.49068703E+05 16.506571 13.059490 0.706824 2.117149 0.991783 45.106174 117.005063 0.508408 0.396266 -1.156562 -0.028013 0.097097 -0.003882 0.101132 0.017554 -0.038570 0.010377 0.056447 0.033609 -0.048412 -0.007987 0.056399 21.025772 17.404830 -0.342195 0.014017 23.141385 -2.228639 22.531100 1.774915 5 H 1.679705 12.193208 1.077387 0.483936 0.277382 0.14818984E+01 0.10122188E+02 0.886430 0.861292 -1.328758 2.468431 0.999989 2.134718 6.040441 0.477679 1.877215 -0.607391 0.003118 -0.005168 -0.002572 0.006561 -0.000921 -0.005391 0.007660 0.002068 0.002140 -0.009038 -0.000845 0.009883 0.907616 0.829281 -0.053621 0.029250 1.055284 -0.110497 0.838282 -0.000024 6 H 10.463602 2.534029 1.067593 0.090994 1.291224 0.95373657E+01 0.97478024E+02 1.930320 1.781367 -1.165127 2.315586 0.995866 3.690425 10.415873 0.480306 1.247699 -0.716060 -0.010441 0.046988 -0.000259 0.048135 0.005487 0.009321 0.001294 -0.027560 -0.036921 -0.019722 -0.001560 0.021282 2.010039 1.831942 -0.469240 0.133105 2.584385 -0.159450 1.613791 0.000256 7 H -1.681698 2.001714 2.242925 0.128968 1.078037 0.78877101E+01 0.76219853E+02 1.661115 1.585943 -0.902380 2.454341 0.998905 3.246468 8.662187 0.530070 1.195791 -0.729970 0.017283 0.026961 0.013515 0.034760 0.000746 0.011719 0.002137 -0.016935 -0.033867 -0.019568 0.005034 0.014534 1.687702 1.837583 0.241168 0.351070 1.708632 0.170315 1.516891 0.000319 8 H 6.042715 10.980336 1.443046 0.140736 1.057658 0.77738076E+01 0.74368083E+02 1.610165 1.554334 -0.820604 2.504826 0.999742 3.057980 7.950080 0.549373 1.165430 -0.739405 0.005382 -0.037336 0.002108 0.037780 -0.000509 0.011203 0.003245 -0.015604 -0.036710 -0.019615 0.005234 0.014381 1.609907 1.475477 -0.173225 0.107227 1.987938 -0.056506 1.366308 0.000372 9 H 4.137201 11.677633 0.290568 0.097270 1.248699 0.91472630E+01 0.92994817E+02 1.927099 1.774103 -1.188199 2.314955 0.994872 3.695884 10.579025 0.466918 1.290321 -0.706446 -0.027528 -0.037509 -0.018402 0.050033 -0.001203 0.008555 0.006263 -0.020520 -0.035878 -0.018511 0.000924 0.017586 2.019580 2.197468 0.479677 0.503612 1.957873 0.339363 1.903399 0.000295 10 H -6.020651 11.519116 2.690204 0.093394 1.286646 0.10825262E+02 0.11431008E+03 1.949403 1.915084 -0.991752 2.395914 0.995710 3.779810 10.877522 0.456553 1.270482 -0.712147 0.008538 -0.035472 -0.006235 0.037014 -0.000977 0.004616 0.004229 -0.008484 -0.015319 -0.009341 0.001169 0.008171 1.984377 2.017163 -0.130804 0.005160 2.169305 0.108271 1.766662 0.000063 11 H -1.257213 0.708945 4.518498 0.098678 1.306773 0.11013252E+02 0.11663838E+03 1.959471 1.923991 -1.000142 2.392788 0.995487 3.764614 10.801761 0.458837 1.260439 -0.714531 -0.017862 0.032639 0.005509 0.037613 -0.004650 -0.006555 0.002283 -0.002431 -0.016923 -0.009521 -0.000451 0.009972 1.997114 1.965416 -0.107645 -0.007191 2.187837 0.088036 1.838089 -0.000010 12 H 10.744489 -0.763001 4.841714 0.135323 1.123035 0.83331875E+01 0.81754822E+02 1.726573 1.647830 -0.853844 2.487919 0.999334 3.229250 8.722397 0.510927 1.221926 -0.724999 -0.025433 0.025208 -0.016316 0.039351 -0.004276 0.001433 -0.012130 0.010425 -0.043373 -0.020900 0.005570 0.015330 1.748780 1.756714 -0.239360 0.191632 1.819693 -0.388893 1.669932 0.000338 13 H 4.211382 10.292089 5.915837 0.106868 1.254177 0.91449416E+01 0.92617512E+02 1.912904 1.761621 -1.055473 2.380570 0.997208 3.555954 10.035486 0.475246 1.272551 -0.711562 -0.050596 -0.003686 -0.007077 0.051222 -0.007964 0.003524 -0.008326 0.024786 -0.038882 -0.018542 -0.003648 0.022189 1.994029 2.707731 0.353425 -0.026722 1.667941 -0.080151 1.606414 0.000334 14 H -6.318443 9.164294 7.228291 0.105224 1.319884 0.95857403E+01 0.97294443E+02 1.913085 1.754947 -1.041739 2.385249 0.997617 3.444389 9.431437 0.500853 1.204852 -0.728298 0.028524 -0.030888 0.029169 0.051172 -0.004824 0.009640 -0.011226 0.015885 -0.040653 -0.021220 0.000348 0.020873 1.996350 1.798830 -0.270603 0.279647 2.090158 -0.532170 2.100061 0.000495 15 H 0.317221 -2.017112 6.023576 0.124469 1.109784 0.80678785E+01 0.77987354E+02 1.660212 1.577883 -0.912749 2.446563 0.999025 3.210557 8.420605 0.547545 1.157234 -0.739891 0.034315 0.003691 0.004724 0.034835 -0.000218 0.006129 -0.011501 0.015384 -0.027701 -0.018794 0.004098 0.014696 1.693568 2.170851 0.247548 -0.048031 1.496238 -0.141556 1.413613 0.000360 16 H -1.678979 2.682358 13.411842 0.113449 1.229162 0.90215105E+01 0.90493780E+02 1.833122 1.708372 -1.104609 2.348663 0.997030 3.516549 9.678365 0.503326 1.213157 -0.724602 -0.020191 -0.020923 0.025206 0.038481 0.007586 -0.008066 -0.004970 -0.019028 -0.005900 -0.014542 -0.001790 0.016333 1.891301 1.997283 0.307358 -0.538737 1.746880 -0.183194 1.929739 0.000021 17 H -0.802202 1.603515 11.577018 0.098436 1.158904 0.81610708E+01 0.78959140E+02 1.691154 1.569858 -0.822944 2.473227 0.999198 3.297150 8.596052 0.559044 1.132413 -0.745381 -0.011173 -0.032704 -0.007223 0.035306 0.009268 -0.016083 0.008129 -0.015111 0.005403 -0.024980 0.011013 0.013967 1.746984 1.471989 0.270410 -0.019536 2.350237 0.208749 1.418726 0.000079 18 H 0.758763 2.633352 10.205798 0.109135 1.228323 0.88395762E+01 0.88322378E+02 1.839556 1.695618 -1.082006 2.355538 0.997591 3.535477 9.748887 0.502586 1.219709 -0.722774 0.015881 -0.021411 -0.028244 0.038838 -0.000209 -0.008951 0.011852 -0.017546 -0.010533 -0.016740 -0.001464 0.018203 1.924769 1.821303 -0.170266 -0.531420 1.753289 0.358110 2.199716 0.000087 19 H 0.396353 6.024524 12.412810 0.119683 1.155331 0.87352314E+01 0.87859642E+02 1.818306 1.726026 -1.390512 2.218479 0.993494 3.743422 10.686079 0.476146 1.278944 -0.707439 0.009898 0.035360 0.007835 0.037546 0.003197 0.004576 0.005971 -0.015551 -0.009866 -0.009566 -0.003386 0.012953 1.846233 1.553052 0.180293 -0.145623 2.282027 0.288981 1.703619 0.000080 20 H 6.779053 0.696027 1.077387 0.483084 0.278535 0.14908167E+01 0.10204064E+02 0.890782 0.865398 -1.332567 2.466076 0.999977 2.145569 6.088438 0.475027 1.883820 -0.606521 -0.003297 0.005276 -0.002384 0.006663 -0.000885 0.005586 -0.007551 0.002191 0.002011 -0.009073 -0.000831 0.009904 0.912163 0.833182 -0.053932 -0.029486 1.060933 0.111491 0.842375 -0.000024 21 H -2.004844 10.355206 1.067593 0.090849 1.297833 0.95977651E+01 0.98279153E+02 1.939670 1.789242 -1.187165 2.306900 0.995655 3.696881 10.453892 0.478206 1.250834 -0.715401 0.010648 -0.047063 -0.000533 0.048256 0.005163 -0.009241 -0.001538 -0.027608 -0.037144 -0.019640 -0.001611 0.021250 2.020075 1.840454 -0.472806 -0.134352 2.599130 0.161098 1.620641 0.000259 22 H -3.909031 10.887540 2.242925 0.127609 1.083526 0.79372077E+01 0.76810912E+02 1.665917 1.590247 -0.907484 2.450969 0.998886 3.255170 8.689095 0.529734 1.194793 -0.730192 -0.017471 -0.027318 0.013653 0.035184 0.000797 -0.011741 -0.002285 -0.016925 -0.033813 -0.019586 0.005006 0.014579 1.692674 1.843322 0.242474 -0.352844 1.713615 -0.171192 1.521085 0.000320 23 H 2.416047 1.908905 1.443046 0.140395 1.057173 0.77689984E+01 0.74308949E+02 1.609589 1.553787 -0.822542 2.503729 0.999725 3.057442 7.947410 0.549517 1.165330 -0.739437 -0.005260 0.037724 0.002192 0.038152 -0.000660 -0.011336 -0.003366 -0.015052 -0.036344 -0.019624 0.005548 0.014076 1.609335 1.474932 -0.173052 -0.107133 1.987195 0.056440 1.365879 0.000371 24 H 4.321548 1.211589 0.290568 0.096956 1.247861 0.91383236E+01 0.92873550E+02 1.925591 1.772737 -1.175899 2.319925 0.995084 3.694441 10.570310 0.467334 1.289595 -0.706604 0.027647 0.037536 -0.018452 0.050137 -0.001100 -0.008474 -0.006431 -0.020371 -0.036197 -0.018513 0.000875 0.017639 2.017976 2.195618 0.479383 -0.502987 1.956466 -0.339155 1.901845 0.000298 25 H 0.429926 1.370146 2.690204 0.093236 1.287336 0.10829617E+02 0.11433867E+03 1.947749 1.913505 -0.982244 2.399121 0.995799 3.780288 10.869093 0.457561 1.267878 -0.712692 -0.008179 0.035674 -0.006531 0.037178 -0.001046 -0.004676 -0.004174 -0.008658 -0.014650 -0.009300 0.001166 0.008134 1.982703 2.015437 -0.130452 -0.005168 2.167295 -0.108108 1.765376 0.000063 26 H 1.257263 -0.708869 4.518498 0.098066 1.310726 0.11055841E+02 0.11720429E+03 1.963484 1.927754 -1.003372 2.390943 0.995483 3.770496 10.824496 0.458365 1.260500 -0.714511 0.017982 -0.032727 0.005376 0.037726 -0.004766 0.006634 -0.002361 -0.002484 -0.017070 -0.009627 -0.000536 0.010163 2.001214 1.969284 -0.108313 0.007291 2.192906 -0.088440 1.841452 -0.000011 27 H 3.305065 0.763082 4.841714 0.135007 1.126385 0.83641642E+01 0.82143259E+02 1.730880 1.651580 -0.857141 2.486356 0.999267 3.233418 8.741065 0.509975 1.222948 -0.724774 0.025450 -0.025055 -0.016224 0.039226 -0.004365 -0.001516 0.012220 0.010108 -0.043557 -0.020979 0.005566 0.015413 1.753254 1.761105 -0.240586 -0.192590 1.824590 0.390700 1.674067 0.000335 28 H 4.247429 2.597227 5.915837 0.107217 1.251155 0.91193445E+01 0.92287931E+02 1.909212 1.758702 -1.049691 2.383267 0.997260 3.552457 10.019797 0.475853 1.271898 -0.711697 0.050614 0.003418 -0.007152 0.051230 -0.007614 -0.003504 0.008254 0.024859 -0.039060 -0.018502 -0.003526 0.022029 1.989914 2.700812 0.352166 0.026567 1.665076 0.079881 1.603854 0.000328 29 H 0.727769 3.725044 7.228291 0.105019 1.320169 0.95879735E+01 0.97324600E+02 1.913535 1.755268 -1.043347 2.384681 0.997627 3.445165 9.434502 0.500748 1.205012 -0.728260 -0.028595 0.031326 0.029384 0.051598 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3.300571 8.603344 0.559471 1.131180 -0.745665 0.011068 0.033024 -0.007418 0.035611 0.009179 0.015629 -0.008109 -0.015127 0.005344 -0.024548 0.010891 0.013657 1.747417 1.472707 0.270860 0.019674 2.350525 -0.208188 1.419019 0.000079 33 H -0.758650 -2.633182 10.205798 0.118303 1.211833 0.87299779E+01 0.87485368E+02 1.877316 1.727377 -1.399991 2.240012 0.995825 3.511442 9.891211 0.476861 1.281718 -0.709547 -0.013866 0.019215 -0.025270 0.034642 0.000233 0.008333 -0.010871 -0.017562 -0.012841 -0.016132 -0.001063 0.017195 1.966273 1.859155 -0.176162 0.549760 1.788966 -0.370461 2.250699 0.000086 34 H -5.986970 6.864901 12.412810 0.119646 1.156598 0.87475080E+01 0.88014832E+02 1.819641 1.727208 -1.394024 2.216831 0.993454 3.745843 10.695240 0.475991 1.278899 -0.707439 -0.009714 -0.035347 0.008006 0.037521 0.003224 -0.004748 -0.005850 -0.015511 -0.010083 -0.009717 -0.003202 0.012919 1.847627 1.554000 0.180273 0.145809 2.283868 -0.289574 1.705014 0.000080 35 H 3.493114 6.393129 9.239414 0.483965 0.277357 0.14817326E+01 0.10120813E+02 0.886391 0.861255 -1.328825 2.468416 0.999989 2.134625 6.040184 0.477678 1.877262 -0.607385 -0.005983 0.000795 -0.002574 0.006562 -0.001388 0.009171 -0.001901 -0.000065 0.002140 -0.009035 -0.000848 0.009884 0.907575 1.058599 0.045863 -0.113004 0.825881 -0.017135 0.838246 -0.000031 36 H 10.776496 -2.281314 9.229620 0.090976 1.291239 0.95375245E+01 0.97480169E+02 1.930349 1.781394 -1.165102 2.315594 0.995867 3.690455 10.416026 0.480297 1.247715 -0.716057 0.047261 0.009127 -0.000260 0.048135 0.013811 -0.002521 0.009064 0.010819 -0.036927 -0.019720 -0.001563 0.021283 2.010070 2.807889 -0.045938 -0.199255 1.608507 0.058665 1.613814 0.000244 37 H 9.530399 -0.746199 10.404951 0.128944 1.078074 0.78880714E+01 0.76224550E+02 1.661191 1.586010 -0.902423 2.454322 0.998905 3.246535 8.662558 0.530041 1.195838 -0.729960 0.017854 0.026589 0.013509 0.034759 0.006692 -0.002703 0.011601 0.010481 -0.033867 -0.019568 0.005035 0.014533 1.687783 1.553034 0.117722 0.016548 1.993358 0.389881 1.516957 0.000311 38 H 6.234977 -2.976040 9.605073 0.140731 1.057635 0.77735982E+01 0.74365645E+02 1.610154 1.554324 -0.820581 2.504845 0.999743 3.057923 7.949932 0.549368 1.165447 -0.739402 -0.036395 -0.009918 0.002106 0.037781 0.005351 -0.001482 0.011569 0.011406 -0.036715 -0.019616 0.005233 0.014383 1.609896 2.033252 0.068718 -0.094509 1.430138 0.075885 1.366299 0.000349 39 H 2.042200 8.442508 8.452595 0.097282 1.248650 0.91468511E+01 0.92990105E+02 1.927099 1.774102 -1.188226 2.314958 0.994873 3.695827 10.579026 0.466900 1.290378 -0.706434 -0.023462 -0.040184 -0.018402 0.050039 0.006669 0.002342 0.010337 0.015775 -0.035880 -0.018507 0.000922 0.017585 2.019581 1.645582 0.240294 0.110932 2.509764 0.597063 1.903396 0.000275 40 H 5.938914 -0.939533 10.852230 0.093396 1.286611 0.10824935E+02 0.11430622E+03 1.949405 1.915086 -0.991763 2.395917 0.995710 3.779774 10.877538 0.456540 1.270522 -0.712138 -0.035941 -0.006277 -0.006240 0.037014 0.002430 0.002043 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1.229134 0.90213240E+01 0.90492586E+02 1.833211 1.708447 -1.104634 2.348677 0.997030 3.516518 9.678716 0.503268 1.213289 -0.724573 -0.011158 -0.026854 0.025209 0.038485 0.012126 -0.001353 -0.009375 0.001920 -0.005909 -0.014535 -0.001796 0.016331 1.891396 1.562184 0.118611 0.046319 2.182168 -0.567194 1.929835 -0.000009 47 H -1.005111 6.346679 3.414992 0.098419 1.158876 0.81608464E+01 0.78956739E+02 1.691164 1.569868 -0.822918 2.473250 0.999198 3.297108 8.596041 0.559023 1.132458 -0.745371 -0.025560 -0.023267 -0.007216 0.035310 0.011851 0.013855 -0.011521 -0.003208 0.005395 -0.024979 0.011015 0.013964 1.746995 2.013746 0.505398 0.199285 1.808506 0.065145 1.418733 0.000084 48 H -0.681482 8.188537 2.043771 0.109108 1.228422 0.88404140E+01 0.88332320E+02 1.839603 1.695658 -1.081994 2.355520 0.997590 3.535622 9.749185 0.502602 1.219650 -0.722787 -0.025963 0.006044 -0.028240 0.038834 0.006268 0.014436 -0.003502 0.012292 -0.010534 -0.016747 -0.001457 0.018203 1.924820 1.888427 -0.141176 0.540026 1.686256 -0.345045 2.199778 0.000106 49 H 2.573843 9.205514 4.250783 0.119667 1.155251 0.87344899E+01 0.87850391E+02 1.818241 1.725970 -1.390381 2.218544 0.993496 3.743270 10.685564 0.476146 1.278969 -0.707435 0.028504 0.023149 0.007839 0.037547 0.007862 0.003657 0.006573 0.005952 -0.009873 -0.009565 -0.003388 0.012953 1.846165 2.034875 0.389297 0.323041 1.800062 -0.018602 1.703558 0.000077 50 H 4.965734 6.496243 9.239414 0.483064 0.278562 0.14909888E+01 0.10205469E+02 0.890813 0.865428 -1.332451 2.466105 0.999977 2.145641 6.088578 0.475039 1.883729 -0.606532 0.006157 -0.000934 -0.002384 0.006668 -0.001402 -0.009148 0.002116 -0.000201 0.002010 -0.009070 -0.000831 0.009900 0.912195 1.064286 0.046296 0.114024 0.829897 0.017316 0.842404 -0.000030 51 H 3.273106 2.281469 9.229620 0.090831 1.297962 0.95989736E+01 0.98295088E+02 1.939827 1.789377 -1.187254 2.306842 0.995654 3.697168 10.455055 0.478177 1.250864 -0.715393 -0.047408 -0.008949 -0.000540 0.048248 0.013603 0.002266 -0.009093 0.011326 -0.037143 -0.019641 -0.001607 0.021247 2.020246 2.824470 -0.046121 0.201290 1.615502 -0.059163 1.620766 0.000238 52 H 4.519215 0.746373 10.404951 0.127572 1.083762 0.79394438E+01 0.76838343E+02 1.666184 1.590489 -0.907637 2.450864 0.998884 3.255632 8.690797 0.529682 1.194820 -0.730184 -0.018109 -0.026894 0.013645 0.035177 0.006721 0.002579 -0.011683 0.010405 -0.033821 -0.019590 0.005012 0.014578 1.692951 1.557360 0.118346 -0.016641 2.000173 -0.391925 1.521320 0.000310 53 H 7.814629 2.976201 9.605073 0.140322 1.057581 0.77729494E+01 0.74357435E+02 1.610128 1.554283 -0.822746 2.503596 0.999724 3.058089 7.950099 0.549366 1.165482 -0.739401 0.036695 0.010185 0.002183 0.038145 0.005044 0.001428 -0.011744 0.011239 -0.036351 -0.019629 0.005555 0.014073 1.609879 2.033192 0.068799 0.094464 1.430151 -0.075873 1.366294 0.000346 54 H 6.416639 4.446851 8.452595 0.096926 1.247961 0.91392787E+01 0.92886244E+02 1.925738 1.772863 -1.175910 2.319902 0.995083 3.694714 10.571469 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-0.005802 136 C -5.325445 1.407621 14.139895 -0.217404 34.721166 0.43523625E+03 0.10202306E+05 9.134552 6.874643 0.335335 2.070140 0.999805 29.728543 84.445356 0.641692 0.407199 -1.073630 0.013569 0.010939 0.012486 0.021439 -0.010414 0.004846 -0.005939 -0.048828 -0.043968 -0.021369 -0.013438 0.034806 10.914250 10.075659 3.065636 4.991791 13.101603 3.909925 9.565490 0.003553 137 C 6.816929 5.399334 4.900481 -0.019735 40.929945 0.45468478E+03 0.10714969E+05 10.274342 7.041853 0.045437 2.014655 0.999290 27.426415 76.693326 0.635522 0.408973 -1.078504 0.020326 -0.008327 -0.043738 0.048944 0.002739 0.007596 0.005338 0.000980 -0.004723 -0.008663 -0.001955 0.010618 13.439573 12.779856 -0.178144 -7.253531 11.106900 5.361633 16.431963 0.008032 138 C 7.930059 6.204908 4.668679 -0.109932 34.308578 0.43880380E+03 0.10383425E+05 9.287151 7.081265 -0.064777 1.945910 0.999637 29.899309 87.417684 0.604023 0.428531 -1.052204 -0.001381 -0.021171 -0.014561 0.025732 0.001805 0.024458 0.017471 -0.024350 0.000084 -0.033395 0.001918 0.031477 10.640512 11.042655 1.125210 -4.795034 9.288102 2.928748 11.590779 0.000101 139 C 8.749146 5.958715 3.588027 -0.106766 34.009618 0.41709325E+03 0.97089272E+04 9.072921 6.788170 0.083321 1.991552 0.999802 29.343634 84.059137 0.635133 0.414289 -1.065105 -0.031062 -0.014226 0.009960 0.035587 0.038299 -0.018019 0.006368 0.014229 -0.034505 -0.042283 -0.004176 0.046459 10.454487 9.759074 1.370904 -3.505056 10.544051 3.772920 11.060335 0.000294 140 C 8.548044 4.877303 2.752235 -0.134487 35.886883 0.47184053E+03 0.11349023E+05 9.492125 7.278386 0.001524 1.953949 0.999700 30.651915 89.818856 0.604835 0.421023 -1.058784 -0.026327 0.002970 0.022594 0.034819 -0.005149 -0.023647 -0.002855 0.029828 0.031732 -0.023487 -0.010311 0.033799 10.841232 9.270985 1.583664 -2.474693 12.010836 4.887695 11.241875 -0.000292 141 C 7.417395 4.027905 2.990567 -0.018587 41.869340 0.45955751E+03 0.10872122E+05 10.445222 7.101964 -0.068637 1.974796 0.999133 27.743843 78.046749 0.629047 0.411574 -1.075466 0.001790 0.039891 0.023382 0.046273 0.003055 0.004184 -0.006830 -0.003472 0.001279 -0.009429 0.001557 0.007871 13.730268 10.075854 0.465923 -4.138855 14.364753 8.241619 16.750198 0.005136 142 C 6.597734 4.268943 4.064689 -0.137840 40.010286 0.47967270E+03 0.11635424E+05 10.397244 7.470670 -0.239467 1.882158 0.999254 31.068786 92.732834 0.578713 0.436320 -1.044831 0.010916 0.020148 -0.002772 0.023082 0.000920 0.022365 -0.035628 0.022443 -0.063424 -0.052655 0.013992 0.038662 13.053265 10.314674 -0.689825 -5.592801 12.108042 6.860874 16.737081 0.000706 143 C 5.870969 5.704818 6.059488 0.581621 25.616493 0.26357359E+03 0.55340912E+04 8.054183 5.767525 -0.039302 2.038297 0.999555 22.810800 64.457722 0.616387 0.473269 -1.018362 -0.047109 0.023460 0.040244 0.066251 -0.037426 0.060238 -0.050674 -0.021053 -0.010459 -0.067763 -0.031488 0.099251 10.071138 9.964042 0.772476 -4.515401 8.905870 2.879750 11.343502 0.002724 144 C 7.183129 2.818889 2.069890 0.566179 26.414766 0.27169067E+03 0.57231224E+04 8.126563 5.801019 0.042736 2.059682 0.999581 22.829944 63.709991 0.626012 0.464478 -1.027584 -0.002169 -0.041613 -0.051811 0.066488 -0.061676 0.044278 -0.042271 0.037554 -0.024930 -0.062534 -0.039605 0.102139 10.135814 7.445773 1.266526 -2.392533 10.995443 4.988917 11.966227 0.000143 145 N 9.899216 0.719223 0.571342 -0.216599 35.953002 0.51821647E+03 0.12503598E+05 9.137670 7.393546 0.091163 2.055386 0.999316 27.676839 76.015385 0.641736 0.395572 -1.097478 0.110824 -0.038093 0.088772 0.147016 0.034011 -0.051869 0.024229 -0.085032 0.016541 -0.090929 0.037496 0.053434 10.556428 12.192473 -0.565845 4.567915 11.144399 0.039417 8.332413 0.038111 146 N 5.917518 9.526476 6.617771 -0.195558 37.308600 0.51032434E+03 0.12285168E+05 9.428818 7.382637 -0.173499 1.974971 0.998407 27.603592 76.114670 0.635277 0.400505 -1.092378 0.059898 0.094797 -0.085148 0.140800 -0.043584 0.047753 0.034603 0.047780 0.050610 -0.087411 0.022946 0.064464 11.083864 12.612152 1.606683 -0.482404 11.633433 -4.419760 9.006006 0.045088 147 N -1.440463 12.170003 0.571342 -0.218880 36.077759 0.52038088E+03 0.12570301E+05 9.162104 7.411711 0.087955 2.053536 0.999321 27.735277 76.247342 0.640523 0.395865 -1.097154 -0.110298 0.038021 0.087743 0.145979 0.032948 0.052283 -0.024215 -0.084774 0.017935 -0.090728 0.037929 0.052798 10.586740 12.230836 -0.567526 -4.585118 11.172352 -0.038376 8.357033 0.038107 148 N 2.541301 3.362852 6.617771 -0.195006 37.318850 0.51048276E+03 0.12291178E+05 9.434330 7.386589 -0.180991 1.972688 0.998452 27.607230 76.156648 0.634681 0.400810 -1.092060 -0.060003 -0.094926 -0.083980 0.140228 -0.043622 -0.047807 -0.034929 0.046827 0.048784 -0.087480 0.023357 0.064123 11.090986 12.618165 1.608569 0.485170 11.643346 4.424016 9.011449 0.045068 149 N 3.745400 9.367956 8.733368 -0.216594 35.953144 0.51821903E+03 0.12503644E+05 9.137597 7.393489 0.091200 2.055396 0.999316 27.676905 76.014896 0.641750 0.395564 -1.097486 -0.079066 0.086519 0.088778 0.147032 0.054283 0.042866 -0.037940 0.008419 0.016519 -0.090925 0.037491 0.053434 10.556340 11.723342 -0.769208 -1.781526 11.613351 4.206331 8.332327 0.038110 150 N 4.951005 -3.669436 14.779798 -0.195589 37.309657 0.51033793E+03 0.12285629E+05 9.429145 7.382838 -0.173576 1.974944 0.998407 27.604018 76.117309 0.635253 0.400516 -1.092366 0.063136 0.092672 -0.085126 0.140785 -0.047225 0.012737 0.057581 0.030994 0.050638 -0.087412 0.022940 0.064472 11.084315 10.615646 0.740620 -3.863037 13.630828 -2.201503 9.006472 0.045112 151 N 4.713442 3.521407 8.733368 -0.218844 36.076265 0.52034971E+03 0.12569390E+05 9.161938 7.411525 0.088077 2.053586 0.999321 27.734530 76.245408 0.640525 0.395869 -1.097149 0.078756 -0.086054 0.087720 0.145954 0.053464 -0.043029 0.038342 0.009820 0.017923 -0.090743 0.037938 0.052804 10.586594 11.754267 -0.774168 1.789331 11.648626 -4.221673 8.356888 0.038000 152 N -4.950842 3.669684 14.779798 -0.195052 37.320445 0.51051332E+03 0.12292065E+05 9.434495 7.386759 -0.181040 1.972657 0.998452 27.608025 76.158656 0.634682 0.400804 -1.092067 -0.063206 -0.092832 -0.084007 0.140250 -0.046887 -0.013011 -0.057751 0.031684 0.048776 -0.087455 0.023340 0.064115 11.091155 10.623453 0.743428 3.865688 13.638375 2.205644 9.011637 0.045186 153 O -1.214442 6.447307 14.373655 -0.550329 40.502852 0.59795665E+03 0.14810972E+05 9.509017 7.684754 0.061998 2.060110 0.997232 28.360992 76.497467 0.667684 0.370358 -1.126410 -0.029198 -0.016999 -0.001653 0.033826 -0.007133 0.043515 0.002015 -0.016445 -0.065674 -0.055276 0.018478 0.036798 11.030231 7.429974 1.195503 -0.516042 16.147847 4.351839 9.512872 0.037296 154 O -2.199723 4.517796 14.986460 -0.566186 40.486176 0.58393339E+03 0.14358820E+05 9.511553 7.538946 0.229842 2.111259 0.997378 28.407325 76.010978 0.682435 0.364997 -1.132039 0.008817 0.024686 -0.002030 0.026292 0.009819 -0.009319 -0.046757 0.059697 0.036824 -0.064616 0.016753 0.047863 11.549022 14.191242 2.507896 -6.331525 8.240820 -1.203789 12.215004 0.034564 155 O 2.142202 6.304204 10.522485 -0.556275 28.168136 0.43174081E+03 0.97918113E+04 7.156985 6.305660 0.917389 2.348144 0.999506 26.717164 67.463086 0.781982 0.345358 -1.153976 0.005122 -0.029347 -0.022446 0.037301 0.014028 0.040210 -0.016681 0.016982 -0.183501 -0.079417 0.024223 0.055193 7.614601 6.566504 2.230101 -1.342605 10.089134 0.471740 6.188166 -0.000349 156 O 2.030262 4.515169 9.163997 -0.597983 48.904690 0.66113818E+03 0.16720810E+05 10.727548 7.987767 0.091193 2.057534 0.996606 29.013898 77.983006 0.669193 0.361901 -1.137781 -0.005900 0.043155 0.013945 0.045734 -0.036570 0.004397 0.014399 0.024280 0.131804 -0.062414 0.015797 0.046616 13.668734 11.546157 -1.265111 -7.507910 9.307872 3.428875 20.152173 0.043434 157 O -4.376153 6.442151 14.373655 -0.549359 40.472156 0.59747041E+03 0.14795602E+05 9.503827 7.681220 0.062298 2.060261 0.997261 28.350077 76.454105 0.667905 0.370318 -1.126464 0.029459 0.018253 -0.001639 0.034694 -0.006809 -0.043293 -0.002171 -0.017960 -0.065320 -0.055274 0.019261 0.036013 11.023866 7.426304 1.194383 0.516653 16.136706 -4.348723 9.508587 0.037333 158 O 2.199888 -4.517545 14.986460 -0.566394 40.478000 0.58372983E+03 0.14352789E+05 9.512085 7.538502 0.230873 2.111779 0.997310 28.401997 75.997907 0.682326 0.365081 -1.131956 -0.008549 -0.024289 -0.001377 0.025786 0.010397 0.009498 0.046546 0.062118 0.035957 -0.065322 0.017265 0.048056 11.551512 14.193839 2.509483 6.335784 8.240570 1.206321 12.220127 0.034483 159 O 6.316660 6.585189 10.522485 -0.555552 28.135183 0.43107312E+03 0.97725852E+04 7.149927 6.299457 0.922308 2.349839 0.999526 26.705598 67.413019 0.782638 0.345213 -1.154133 -0.004421 0.029957 -0.022739 0.037869 0.014887 -0.040307 0.016104 0.016248 -0.184025 -0.079545 0.024017 0.055528 7.606757 6.559782 2.228096 1.340473 10.078935 -0.471216 6.181554 -0.000350 160 O 6.428585 8.374201 9.163997 -0.599275 49.017784 0.66281491E+03 0.16774354E+05 10.742154 7.998027 0.091580 2.057024 0.996731 29.045987 78.103080 0.668725 0.361913 -1.137736 0.005186 -0.043699 0.013003 0.045886 -0.038419 -0.005731 -0.015557 0.027542 0.133423 -0.065391 0.017962 0.047429 13.688174 11.563997 -1.261290 7.521606 9.318624 -3.426741 20.181901 0.043562 161 O 3.602698 7.895986 6.211629 -0.550311 40.502897 0.59796005E+03 0.14811053E+05 9.508942 7.684725 0.062064 2.060128 0.997232 28.361185 76.497584 0.667693 0.370353 -1.126415 -0.004000 -0.033611 -0.001663 0.033889 0.001132 -0.015440 0.040702 0.021651 -0.065621 -0.055242 0.018477 0.036764 11.030101 13.894319 3.999416 4.197668 9.683267 1.258264 9.512718 0.037286 162 O 2.224612 6.224260 6.824434 -0.566135 40.483910 0.58389549E+03 0.14357642E+05 9.511170 7.538662 0.230013 2.111324 0.997379 28.406480 76.007850 0.682454 0.364993 -1.132043 0.019184 0.017831 -0.001996 0.026267 -0.015073 -0.039218 -0.027154 -0.055200 0.036889 -0.064657 0.016763 0.047895 11.548535 7.351658 -0.458642 1.415043 15.079499 -6.287377 12.214450 0.034411 163 O 2.135696 10.918475 2.360458 -0.556212 28.163211 0.43164694E+03 0.97891200E+04 7.156088 6.304919 0.917627 2.348269 0.999505 26.714909 67.454779 0.782041 0.345352 -1.153985 -0.028916 -0.006974 -0.022391 0.037230 0.003378 -0.031305 0.030279 -0.032086 -0.183481 -0.079422 0.024216 0.055207 7.613610 7.902014 2.809434 0.966862 8.751475 -1.043796 6.187342 -0.000304 164 O 0.538953 10.103866 1.001970 -0.597988 48.904100 0.66113325E+03 0.16720633E+05 10.727436 7.987735 0.091020 2.057482 0.996605 29.013832 77.982381 0.669195 0.361901 -1.137783 0.041956 0.011685 0.014001 0.045748 -0.033829 0.011448 0.009747 0.036747 0.131718 -0.062361 0.015778 0.046582 13.668527 10.585733 -1.681522 6.133054 10.268017 -5.523457 20.151832 0.043593 165 O 4.856116 4.993335 6.211629 -0.549299 40.470175 0.59743081E+03 0.14794372E+05 9.503535 7.680944 0.062471 2.060329 0.997262 28.349117 76.450800 0.667920 0.370316 -1.126466 0.004975 0.034256 -0.001582 0.034652 0.001903 0.015256 -0.040611 0.022218 -0.065419 -0.055321 0.019274 0.036047 11.023598 13.885089 3.995930 -4.195184 9.677313 -1.256575 9.508393 0.037206 166 O 6.234209 6.665071 6.824434 -0.566370 40.479280 0.58375015E+03 0.14353403E+05 9.512252 7.538608 0.230930 2.111793 0.997310 28.402411 75.999137 0.682325 0.365079 -1.131958 -0.018898 -0.017578 -0.001401 0.025847 -0.015578 0.038881 0.027246 -0.057597 0.035925 -0.065283 0.017241 0.048043 11.551783 7.351186 -0.458793 -1.414734 15.083666 6.292730 12.220496 0.034473 167 O 6.323076 1.970781 2.360458 -0.555633 28.137326 0.43111301E+03 0.97737072E+04 7.150222 6.299688 0.922445 2.349851 0.999527 26.706959 67.417018 0.782636 0.345206 -1.154139 0.029270 0.007911 -0.022709 0.037881 0.004228 0.030796 -0.030563 -0.032838 -0.183960 -0.079513 0.023997 0.055516 7.607089 7.895167 2.807326 -0.965781 8.744276 1.042348 6.181824 -0.000312 168 O 7.919804 2.785368 1.001970 -0.599365 49.021571 0.66286632E+03 0.16776024E+05 10.742821 7.998401 0.091651 2.057032 0.996731 29.046891 78.107045 0.668700 0.361919 -1.137729 -0.042140 -0.012632 0.012989 0.045870 -0.036312 -0.011991 -0.011448 0.037286 0.133446 -0.065400 0.017964 0.047435 13.689234 10.595729 -1.681783 -6.137402 10.288344 5.537512 20.183629 0.043581 169 O 7.024754 0.000006 0.760701 -0.917655 38.317450 0.72866759E+03 0.19239644E+05 9.632407 8.773089 -0.744569 1.759179 0.998559 32.728437 95.558638 0.585641 0.396102 -1.091720 0.000061 0.001047 -0.011622 0.011669 0.011562 -0.000173 0.000015 0.092518 0.147353 -0.072241 0.023122 0.049119 10.694854 9.910093 1.400313 0.000574 13.069804 0.002905 9.104664 0.057220 170 O 4.229422 6.444683 8.922727 -0.917614 38.316691 0.72864836E+03 0.19239006E+05 9.632254 8.772949 -0.744516 1.759200 0.998559 32.728088 95.557242 0.585648 0.396100 -1.091722 0.000922 0.000363 -0.011655 0.011697 -0.025872 0.000105 -0.000207 -0.080070 0.147349 -0.072226 0.023107 0.049118 10.694683 11.546874 2.110246 0.002373 11.432653 0.001684 9.104523 0.057138 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.999554 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= 178407 The rms potential error without charges in kcal/mol is= 7.25526 The rms potential error with partial charges in kcal/mol is= 1.37250 The RRMSE value at monopole order= 0.18917 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37146 The RRMSE value at monopole order with cloud penetration is= 0.18903 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50647 The RRMSE value at dipole order= 0.06981 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49592 The RRMSE value at dipole order with cloud penetration= 0.06835 ****************************************************** 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.