212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.933700 0.000000 0.000000 }, { 6.701100 12.216515 0.000000 }, { 2.652695 1.570487 16.310229 }] Co 18.014862 10.203794 6.812620 0.163224 Co 4.351022 2.114328 1.342495 0.163241 Co 5.272633 3.583208 9.497609 0.163229 Co 18.936473 11.672674 14.967734 0.163260 Ni 19.116269 8.313947 11.281622 0.681691 Ni 8.130963 1.810265 13.183721 0.680712 Ni 4.171226 5.473055 5.028607 0.681148 Ni 15.156532 11.976737 3.126508 0.681156 Ni 8.146841 11.287310 4.077557 0.587516 Ni 15.140654 2.499692 12.232672 0.587514 H 7.582165 8.243954 10.533146 0.311733 H 7.464723 9.302920 11.660183 0.288106 H 8.155639 6.687797 11.880371 0.096787 H 8.811781 7.917677 12.562138 0.093510 H 7.912305 6.642726 14.051262 0.127861 H 7.197530 8.017887 14.008856 0.115862 H 6.106791 5.717335 13.194975 0.089408 H 5.883291 6.370343 14.584607 0.105386 H 18.884561 8.020857 13.747892 0.238519 H 17.787820 5.810794 13.023718 0.075072 H 17.735506 6.558550 14.382360 0.094912 H 16.370506 7.934819 13.666341 0.111834 H 15.867167 6.500080 13.356447 0.107115 H 15.292584 8.159522 11.800451 0.101139 H 15.862955 6.844055 11.206758 0.106166 H 16.929748 8.140521 10.055256 0.307558 H 16.810242 9.297255 11.081170 0.296947 H 9.225412 11.117436 6.347941 0.301262 H 10.222576 11.829881 5.398686 0.293210 H 8.948569 12.715571 7.289041 0.072119 H 3.290174 1.195567 6.377300 0.088843 H 14.965466 1.828428 6.910644 0.101915 H 2.074663 2.523402 5.995640 0.106392 H 13.676083 1.909790 5.522644 0.113336 H 14.707148 2.639005 4.620688 0.095217 H 13.739398 11.889249 13.932198 0.312042 H 12.867420 12.501503 12.805161 0.288120 H 14.827975 10.638051 12.584973 0.096900 H 13.434108 10.654255 11.903205 0.093719 H 14.984518 10.829721 10.414081 0.127912 H 14.122586 12.117760 10.456488 0.115943 H 16.664185 11.967678 11.270368 0.089460 H 16.199141 12.477683 9.880737 0.105465 H 8.499367 1.872463 10.717451 0.238493 H 10.964516 1.771162 11.441626 0.075157 H 10.334073 2.176645 10.082984 0.095031 H 9.783880 4.035309 10.799003 0.111986 H 11.283872 3.786612 11.108897 0.107351 H 10.105272 5.088453 12.664893 0.101276 H 10.984314 3.955731 13.258585 0.106357 H 9.334574 3.643916 14.410087 0.307608 H 8.377869 4.304999 13.384174 0.296954 H 7.777065 10.259965 1.807173 0.301330 H 6.672858 9.728325 2.756429 0.293221 H 6.509025 11.271277 0.866073 0.072106 H 19.330587 10.692046 1.777815 0.088842 H 13.160750 0.759974 1.244470 0.101895 H 12.049866 0.179834 2.159474 0.106382 H 13.709515 1.929582 2.632471 0.113319 H 12.574300 1.376285 3.534427 0.095206 H 15.705330 5.543048 5.777083 0.311760 H 15.822772 4.484082 4.650046 0.288075 H 15.131856 7.099205 4.429858 0.096769 H 14.475714 5.869325 3.748091 0.093496 H 15.375190 7.144276 2.258967 0.127850 H 16.089965 5.769115 2.301373 0.115848 H 17.180704 8.069667 3.115254 0.089385 H 17.404204 7.416659 1.725622 0.105373 H 4.402934 5.766145 2.562337 0.238478 H 5.499675 7.976208 3.286511 0.075081 H 5.551989 7.228452 1.927869 0.094933 H 6.916989 5.852183 2.643888 0.111814 H 7.420328 7.286922 2.953782 0.107126 H 7.994911 5.627480 4.509778 0.101112 H 7.424540 6.942947 5.103471 0.106165 H 6.357747 5.646481 6.254973 0.307517 H 6.477253 4.489747 5.229059 0.296916 H 14.062083 2.669566 9.962288 0.301317 H 13.064919 1.957121 10.911543 0.293189 H 14.338926 1.071431 9.021188 0.072118 H 19.997321 12.591435 9.932929 0.088825 H 8.322029 11.958574 9.399585 0.101885 H 7.279132 11.263600 10.314589 0.106355 H 9.611412 11.877212 10.787585 0.113262 H 8.580347 11.147997 11.689541 0.095155 H 9.548097 1.897753 2.378031 0.311705 H 10.420075 1.285499 3.505068 0.288068 H 8.459520 3.148951 3.725256 0.096753 H 9.853387 3.132747 4.407024 0.093477 H 8.302977 2.957281 5.896148 0.127844 H 9.164909 1.669242 5.853741 0.115836 H 6.623310 1.819324 5.039861 0.089384 H 7.088354 1.309319 6.429492 0.105370 H 14.788128 11.914539 5.592778 0.238478 H 12.322979 12.015840 4.868603 0.075070 H 12.953422 11.610357 6.227245 0.094922 H 13.503615 9.751693 5.511226 0.111808 H 12.003623 10.000390 5.201332 0.107108 H 13.182223 8.698549 3.645336 0.101113 H 12.303181 9.831271 3.051644 0.106193 H 13.952921 10.143086 1.900142 0.307549 H 14.909626 9.482003 2.926055 0.296930 H 15.510430 3.527037 14.503056 0.301239 H 16.614637 4.058677 13.553800 0.293194 H 16.778470 2.515725 15.444156 0.072128 H 3.956908 3.094956 14.532414 0.088856 H 10.126745 13.027028 15.065759 0.101929 H 4.536529 1.390653 14.150755 0.106390 H 9.577980 11.857420 13.677758 0.113292 H 10.713195 12.410717 12.775802 0.095176 C 18.799851 9.744291 8.466640 0.063328 C 19.683057 10.364520 5.976068 0.080382 C 17.997426 8.379960 6.325107 0.075503 C 18.070937 12.067992 7.249897 -0.000847 C 16.281028 9.973850 7.564684 -0.010845 C 17.188686 10.674550 5.186653 0.073879 C 8.006371 7.478793 12.330533 -0.016932 C 7.343768 7.169002 13.553800 -0.218388 C 6.106068 6.518733 13.651662 -0.059156 C 17.669329 6.666207 13.407008 -0.059353 C 16.436605 7.256269 13.064493 -0.222418 C 16.006132 7.661352 11.612883 -0.039039 C 2.448020 0.772875 6.377300 0.044076 C 15.451474 1.723498 6.100026 -0.187890 C 14.561583 1.840092 5.039861 -0.084506 C 7.029068 2.775580 15.998704 0.063188 C 3.407823 0.729019 2.179047 0.080407 C 5.958473 1.252484 1.830008 0.075517 C 2.689599 2.961708 0.905218 -0.000860 C 5.386476 3.523899 0.590430 -0.010813 C 4.335612 3.065086 2.968462 0.073888 C 14.206248 11.149335 12.134810 -0.016996 C 14.796525 11.581292 10.911543 -0.218341 C 15.961899 12.353726 10.813682 -0.059205 C 10.271509 2.286442 11.058335 -0.059435 C 10.347017 3.651022 11.400850 -0.222415 C 10.198883 4.223260 12.852460 -0.039074 C 20.106201 11.227129 1.777815 0.044082 C 13.019013 0.283397 2.055089 -0.187887 C 13.344761 1.119691 3.115254 -0.084500 C 4.487644 4.042711 7.843589 0.063200 C 3.604438 3.422482 10.334161 0.080366 C 5.290069 5.407042 9.985122 0.075692 C 5.216558 1.719010 9.060332 -0.000790 C 7.006467 3.813152 8.745545 -0.010796 C 6.098809 3.112452 11.123576 0.073728 C 15.281124 6.308209 3.979696 -0.016926 C 15.943727 6.618000 2.756429 -0.218374 C 17.181427 7.268269 2.658567 -0.059188 C 5.618166 7.120795 2.903221 -0.059415 C 6.850890 6.530733 3.245736 -0.222387 C 7.281363 6.125650 4.697346 -0.039040 C 20.839475 13.014127 9.932929 0.044078 C 7.836021 12.063504 10.210203 -0.187892 C 8.725912 11.946910 11.270368 -0.084503 C 16.258427 11.011422 0.311525 0.063256 C 19.879672 13.057983 14.131182 0.080363 C 17.329022 12.534518 14.480221 0.075407 C 20.597896 10.825294 15.405011 -0.000871 C 17.901019 10.263103 15.719799 -0.010847 C 18.951883 10.721916 13.341767 0.074032 C 9.081247 2.637667 4.175419 -0.016928 C 8.490970 2.205710 5.398686 -0.218385 C 7.325596 1.433276 5.496547 -0.059189 C 13.015986 11.500560 5.251894 -0.059408 C 12.940478 10.135980 4.909379 -0.222378 C 13.088612 9.563742 3.457769 -0.039060 C 3.181294 2.559873 14.532414 0.044074 C 10.268482 13.503605 14.255140 -0.187903 C 9.942734 12.667311 13.194975 -0.084506 N 19.212783 9.394816 9.468088 -0.391021 N 6.750046 10.503255 5.374220 -0.429030 N 18.001226 7.301560 5.985854 -0.361025 N 11.416785 0.986319 7.452144 -0.432113 N 15.196117 9.748957 7.982226 -0.415494 N 16.632280 11.013326 4.239029 -0.403437 N 7.265857 8.409756 11.379647 -0.582458 N 18.912400 7.270160 13.119948 -0.282506 N 17.040920 8.394421 10.953950 -0.535442 N 9.328733 11.808847 5.700425 -0.552531 N 7.136884 2.245466 14.997256 -0.390788 N 9.506027 12.134891 2.780894 -0.429036 N 6.902144 0.730520 2.169260 -0.361017 N 15.605736 3.466322 0.702971 -0.432060 N 6.105417 4.366948 0.172888 -0.415423 N 4.306178 3.715847 3.916086 -0.403424 N 13.746150 12.246314 13.085697 -0.582219 N 9.144160 1.487024 11.345395 -0.282253 N 9.058499 3.668552 13.511394 -0.535092 N 7.121174 10.501896 2.454689 -0.552560 N 4.074712 4.392186 6.842141 -0.390775 N 16.537449 3.283747 10.936009 -0.429020 N 5.286269 6.485442 10.324375 -0.360957 N 11.870710 12.800683 8.858085 -0.432008 N 8.091378 4.038045 8.328003 -0.415323 N 6.655215 2.773676 12.071200 -0.403445 N 16.021638 5.377246 4.930582 -0.582270 N 4.375095 6.516842 3.190281 -0.282309 N 6.246575 5.392581 5.356279 -0.535226 N 13.958762 1.978155 10.609804 -0.552576 N 16.150611 11.541536 1.312973 -0.390805 N 13.781468 1.652111 13.529335 -0.429056 N 16.385351 13.056482 14.140969 -0.361059 N 7.681759 10.320680 15.607258 -0.432046 N 17.182078 9.420054 16.137341 -0.415366 N 18.981317 10.071155 12.394143 -0.403425 N 9.541345 1.540688 3.224532 -0.582240 N 14.143335 12.299978 4.964834 -0.282303 N 14.228996 10.118450 2.798835 -0.535226 N 16.166321 3.285106 13.855540 -0.552529 N 14.298167 0.897164 4.077557 -0.064184 N 8.989328 12.889838 12.232672 -0.064267 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 18.014862 10.203794 6.812620 0.163224 132.565639 0.16706155E+04 0.51747170E+05 20.641987 13.400730 1.036358 2.124226 0.987694 59.247238 160.296315 0.490551 0.403099 -1.140130 -0.015312 0.009902 0.010502 0.021043 0.002996 -0.006555 -0.010152 -0.005971 -0.013427 -0.012412 -0.001757 0.014169 26.244203 22.663708 -1.008770 1.575486 25.301591 -1.876886 30.767311 0.027097 2 Co 4.351022 2.114328 1.342495 0.163241 132.564386 0.16705730E+04 0.51745761E+05 20.642212 13.400794 1.036154 2.124162 0.987694 59.247758 160.300006 0.490535 0.403113 -1.140115 -0.001322 0.018173 -0.010538 0.021049 -0.000907 -0.012053 -0.000854 0.008257 -0.013342 -0.012395 -0.001771 0.014166 26.244527 23.841175 -1.654573 -0.887783 24.124848 2.283818 30.767559 0.027074 3 Co 5.272633 3.583208 9.497609 0.163229 132.565642 0.16706036E+04 0.51746893E+05 20.642217 13.400852 1.036240 2.124184 0.987694 59.248129 160.300741 0.490538 0.403109 -1.140119 0.015305 -0.009939 -0.010506 0.021057 0.002992 -0.006559 -0.010165 -0.005980 -0.013329 -0.012407 -0.001773 0.014179 26.244496 22.664037 -1.008827 1.575685 25.301393 -1.877148 30.768058 0.027091 4 Co 18.936473 11.672674 14.967734 0.163260 132.563507 0.16705552E+04 0.51745038E+05 20.642090 13.400691 1.036165 2.124169 0.987694 59.247364 160.298299 0.490539 0.403111 -1.140117 0.001301 -0.018145 0.010545 0.021027 -0.000913 -0.012062 -0.000865 0.008264 -0.013379 -0.012411 -0.001765 0.014177 26.244397 23.841368 -1.654691 -0.887747 24.124734 2.283605 30.767089 0.027072 5 Ni 19.116269 8.313947 11.281622 0.681691 94.363185 0.18218345E+04 0.56730756E+05 16.256278 13.496509 1.286949 2.270796 0.993746 46.728537 120.162129 0.524604 0.374943 -1.180116 0.003883 0.034438 -0.047699 0.058960 -0.010901 0.007554 0.030378 -0.015043 -0.046200 -0.038012 0.003211 0.034801 19.219606 13.613977 -0.877688 1.355642 23.114310 1.348853 20.930530 1.805154 6 Ni 8.130963 1.810265 13.183721 0.680712 94.334579 0.18211016E+04 0.56708130E+05 16.260318 13.499418 1.283986 2.269751 0.993748 46.733833 120.216779 0.524165 0.375256 -1.179747 -0.032066 0.013146 0.047710 0.058969 -0.011794 0.029878 -0.007714 -0.010703 -0.046402 -0.037740 0.003668 0.034072 19.224950 20.183068 -4.480036 1.836193 16.555300 0.539596 20.936480 1.800031 7 Ni 4.171226 5.473055 5.028607 0.681148 94.347798 0.18214636E+04 0.56719534E+05 16.258505 13.498228 1.285367 2.270238 0.993747 46.730975 120.190990 0.524360 0.375115 -1.179913 -0.003885 -0.034431 0.047702 0.058958 -0.010876 0.007576 0.030072 -0.014452 -0.046306 -0.037830 0.003500 0.034329 19.222415 13.615492 -0.877837 1.355886 23.118214 1.349570 20.933540 1.802386 8 Ni 15.156532 11.976737 3.126508 0.681156 94.349355 0.18214970E+04 0.56720691E+05 16.258505 13.498206 1.285360 2.270239 0.993747 46.731179 120.190648 0.524370 0.375107 -1.179923 0.032057 -0.013158 -0.047705 0.058962 -0.011984 0.030042 -0.007843 -0.010532 -0.046286 -0.037850 0.003450 0.034400 19.222456 20.180117 -4.478698 1.835363 16.553700 0.539673 20.933551 1.802458 9 Ni 8.146841 11.287310 4.077557 0.587516 111.806531 0.23569115E+04 0.78072085E+05 16.914127 14.241888 1.113197 2.181963 0.997269 49.192608 129.378494 0.572968 0.322718 -1.228360 0.042419 -0.071655 -0.000003 0.083270 0.011607 -0.014128 -0.008372 0.012730 0.022493 -0.016986 -0.007959 0.024946 19.885244 24.196087 7.997126 -3.474877 15.422744 -2.057281 20.036902 1.769239 10 Ni 15.140654 2.499692 12.232672 0.587514 111.799845 0.23567449E+04 0.78065528E+05 16.913953 14.241808 1.113014 2.181930 0.997268 49.189694 129.371821 0.572942 0.322737 -1.228337 -0.042481 0.071756 -0.000002 0.083388 0.011400 -0.014172 -0.008389 0.012460 0.022008 -0.016660 -0.008169 0.024828 19.884990 24.195681 7.997001 -3.474861 15.422660 -2.057199 20.036629 1.768784 11 H 7.582165 8.243954 10.533146 0.311733 0.696753 0.48394656E+01 0.42092419E+02 1.351886 1.333603 -1.020040 2.515614 0.999895 2.497014 6.679097 0.510990 1.378121 -0.692739 0.006879 -0.016122 -0.031456 0.036010 -0.006645 -0.008191 0.003570 -0.015384 0.038831 -0.018052 0.001000 0.017052 1.352622 1.155883 -0.019117 -0.070096 1.269550 0.039725 1.632434 0.000802 12 H 7.464723 9.302920 11.660183 0.288106 0.661316 0.44483842E+01 0.38688328E+02 1.389758 1.338201 -1.299797 2.351668 0.996084 2.978784 8.533192 0.466505 1.509634 -0.663061 -0.000043 0.022068 0.019212 0.029259 0.000627 0.003923 0.002896 -0.027094 0.026009 -0.018451 0.006269 0.012182 1.431153 1.162097 0.125791 0.015769 1.939745 0.052510 1.191616 0.000982 13 H 8.155639 6.687797 11.880371 0.096787 0.940303 0.68003239E+01 0.63423479E+02 1.527282 1.476769 -0.620791 2.578196 0.999878 3.206774 8.450865 0.546083 1.202616 -0.727744 -0.009937 -0.031143 -0.010937 0.034471 -0.004637 0.003085 -0.000806 -0.020233 0.004623 -0.012479 0.001881 0.010598 1.552644 1.281873 -0.198922 -0.076786 1.962753 0.267110 1.413307 -0.000047 14 H 8.811781 7.917677 12.562138 0.093510 1.093357 0.81768612E+01 0.78808795E+02 1.608841 1.558279 -0.671702 2.543822 0.999900 3.195007 8.197230 0.570668 1.113614 -0.751750 0.017443 0.021755 0.019076 0.033785 0.006450 0.007327 -0.001024 -0.000441 0.003793 -0.010470 0.001314 0.009156 1.617505 1.909892 0.344116 0.102217 1.611708 0.013855 1.330915 0.001776 15 H 7.912305 6.642726 14.051262 0.127861 0.952061 0.68941671E+01 0.65845281E+02 1.661696 1.579328 -0.970843 2.422054 0.997221 3.521085 10.035236 0.472682 1.356733 -0.691914 0.009084 -0.017624 0.011223 0.022783 0.000129 -0.004070 -0.005493 0.004933 -0.007838 -0.008209 0.001381 0.006828 1.705873 1.712718 -0.386980 0.276999 1.751072 -0.341302 1.653829 -0.000023 16 H 7.197530 8.017887 14.008856 0.115862 0.948822 0.72519409E+01 0.70137954E+02 1.656874 1.619700 -0.912135 2.441807 0.996383 3.621198 10.382695 0.466833 1.356582 -0.691993 -0.013451 0.022489 0.005051 0.026687 -0.000134 -0.011068 -0.000004 -0.004941 -0.000932 -0.012427 0.002626 0.009802 1.676578 1.393547 -0.071223 -0.057546 2.091055 0.326587 1.545131 -0.000179 17 H 6.106791 5.717335 13.194975 0.089408 0.885005 0.65864188E+01 0.61818685E+02 1.542483 1.513621 -0.715945 2.526899 0.999502 3.482941 9.648758 0.500287 1.304417 -0.702969 0.001365 -0.018355 -0.022055 0.028726 -0.003141 0.004041 0.003264 0.005579 -0.009812 -0.007787 0.001214 0.006572 1.557901 1.367129 -0.051039 -0.008378 1.901641 0.315319 1.404932 0.000092 18 H 5.883291 6.370343 14.584607 0.105386 0.981502 0.75267748E+01 0.73242192E+02 1.676439 1.636920 -0.908044 2.445188 0.997173 3.585998 10.206346 0.471494 1.334987 -0.696994 -0.006370 0.006196 0.033769 0.034919 -0.004452 -0.001172 0.004041 0.003946 0.018200 -0.008460 0.000314 0.008146 1.694128 1.492714 0.013640 -0.110985 1.407049 -0.222759 2.182620 0.002779 19 H 18.884561 8.020857 13.747892 0.238519 0.701082 0.52368612E+01 0.47544427E+02 1.455268 1.460970 -1.306313 2.328452 0.994857 3.270983 9.641089 0.441402 1.528421 -0.659594 -0.005431 0.024813 0.038162 0.045843 -0.001670 0.004104 0.008970 0.010036 -0.009309 -0.013104 0.004625 0.008479 1.463795 1.329866 0.005756 0.022836 1.750748 0.195876 1.310770 -0.000981 20 H 17.787820 5.810794 13.023718 0.075072 0.963951 0.72992062E+01 0.70342143E+02 1.636842 1.593807 -0.817448 2.470640 0.997821 3.665689 10.314258 0.487011 1.305049 -0.702377 0.015160 -0.016738 -0.022696 0.032017 -0.002224 -0.000910 0.003547 0.000004 -0.022613 -0.008564 0.001840 0.006724 1.663555 1.430233 0.023100 -0.004365 2.156290 0.267030 1.404143 0.000048 21 H 17.735506 6.558550 14.382360 0.094912 1.195347 0.98182480E+01 0.10210259E+03 1.906552 1.862864 -1.194211 2.296358 0.993685 3.931720 11.567743 0.444369 1.325439 -0.698255 0.010775 0.011283 0.032132 0.035720 0.001243 0.004201 0.003565 0.012224 0.004709 -0.008204 -0.000440 0.008644 1.919977 1.673766 0.012796 0.125319 1.616958 -0.189007 2.469206 0.003495 22 H 16.370506 7.934819 13.666341 0.111834 0.989469 0.75468220E+01 0.72922506E+02 1.636345 1.602040 -0.750138 2.517646 0.999746 3.407006 9.422876 0.497044 1.275304 -0.710458 0.014919 0.017722 0.019706 0.030413 -0.000603 0.004655 -0.000877 -0.001035 0.010863 -0.004881 -0.001437 0.006318 1.643434 1.409090 -0.140463 0.006711 1.924036 0.340488 1.597174 -0.000041 23 H 15.867167 6.500080 13.356447 0.107115 1.203420 0.92134824E+01 0.92048770E+02 1.754358 1.680935 -0.784252 2.481336 0.999238 3.405593 9.074796 0.533093 1.150030 -0.741196 0.003666 -0.024764 0.005831 0.025704 0.004743 0.002967 -0.007576 -0.011128 0.000149 -0.010696 -0.000470 0.011166 1.788444 1.847803 0.419963 -0.092501 2.086054 -0.243502 1.431477 0.000049 24 H 15.292584 8.159522 11.800451 0.101139 0.948426 0.66510129E+01 0.61299967E+02 1.495891 1.429842 -0.712388 2.538053 0.999895 3.109532 7.980161 0.576520 1.152708 -0.740147 -0.014487 0.020218 0.018912 0.031246 -0.001266 -0.010936 -0.001922 -0.001450 -0.017565 -0.013784 0.003955 0.009829 1.521241 1.715933 -0.425260 -0.077756 1.615533 0.013920 1.232255 0.001695 25 H 15.862955 6.844055 11.206758 0.106166 1.049147 0.78064939E+01 0.75198496E+02 1.636863 1.580901 -0.691700 2.549586 0.999834 3.215858 8.551579 0.529625 1.200562 -0.729647 0.011263 -0.030858 -0.007816 0.033767 0.002640 -0.009074 0.002792 -0.007531 -0.004309 -0.012231 0.005316 0.006915 1.653465 1.330177 0.151442 0.079753 2.120109 0.276648 1.510110 0.000035 26 H 16.929748 8.140521 10.055256 0.307558 0.694192 0.49367432E+01 0.44033108E+02 1.446945 1.423185 -1.208981 2.421026 0.997994 2.827476 8.181141 0.446328 1.538557 -0.660452 -0.003818 -0.021825 -0.029179 0.036638 0.008209 -0.003494 0.009244 -0.019819 0.031330 -0.019566 0.002172 0.017394 1.456525 1.199901 -0.003450 -0.057574 1.313854 0.083942 1.855821 -0.000026 27 H 16.810242 9.297255 11.081170 0.296947 0.554336 0.36312570E+01 0.30153272E+02 1.265196 1.234663 -1.038242 2.495875 0.999495 2.778244 7.890727 0.468552 1.574241 -0.653232 -0.009057 0.028400 0.013945 0.032909 -0.003604 -0.011638 -0.000213 -0.023031 0.003149 -0.019192 0.007216 0.011976 1.291379 1.100245 -0.117237 -0.021516 1.690909 0.040207 1.082983 -0.000061 28 H 9.225412 11.117436 6.347941 0.301262 0.783038 0.56383978E+01 0.50994685E+02 1.472899 1.448508 -0.983587 2.523212 0.999931 2.609692 7.138160 0.485310 1.395461 -0.689983 -0.010615 -0.016977 0.030522 0.036503 -0.005646 -0.009816 -0.011944 -0.012684 0.007321 -0.019063 0.002970 0.016093 1.472960 1.321220 0.110329 -0.102447 1.641427 -0.233661 1.456233 0.000546 29 H 10.222576 11.829881 5.398686 0.293210 0.606388 0.39406339E+01 0.33369082E+02 1.335125 1.277564 -1.191763 2.409518 0.998446 2.888023 8.259763 0.465690 1.553212 -0.656000 0.024853 0.014457 -0.008768 0.030059 -0.001364 -0.007122 -0.004078 -0.005975 -0.029409 -0.014000 0.005207 0.008793 1.376085 1.820952 -0.072939 -0.281332 1.106766 0.051166 1.200537 0.000477 30 H 8.948569 12.715571 7.289041 0.072119 1.026596 0.75372837E+01 0.72744720E+02 1.670974 1.589415 -0.645188 2.546232 0.999544 3.566321 9.830042 0.504927 1.256872 -0.713662 -0.019292 -0.010446 0.022264 0.031257 0.000103 -0.006792 0.002760 -0.016624 0.011636 -0.013053 0.004007 0.009046 1.725345 1.393698 0.014883 -0.238214 1.391306 -0.248409 2.391031 0.001226 31 H 3.290174 1.195567 6.377300 0.088843 0.943578 0.69406155E+01 0.65924234E+02 1.608481 1.551384 -0.720274 2.530045 0.999441 3.474348 9.645384 0.495892 1.300385 -0.704341 0.028934 0.019181 -0.011313 0.036511 0.003788 -0.003820 0.006290 0.000763 -0.020828 -0.011658 0.004134 0.007524 1.644720 2.142549 0.295463 0.015679 1.499927 0.030168 1.291683 0.001516 32 H 14.965466 1.828428 6.910644 0.101915 0.991116 0.72669716E+01 0.69021435E+02 1.593010 1.532668 -0.612295 2.570914 0.999991 3.314000 8.860133 0.531987 1.212200 -0.725124 -0.011451 -0.007669 0.019635 0.023989 -0.004422 0.000617 0.000807 0.004943 0.018047 -0.008145 0.002054 0.006091 1.630382 1.532499 -0.033301 -0.317009 1.250104 -0.029554 2.108542 0.001081 33 H 2.074663 2.523402 5.995640 0.106392 1.018979 0.76084583E+01 0.74118430E+02 1.702817 1.627995 -0.962377 2.407077 0.996416 3.664180 10.380208 0.481322 1.306293 -0.701912 0.024497 0.011443 -0.013299 0.030131 0.001953 0.000620 -0.004381 0.003408 -0.007017 -0.006237 0.002013 0.004224 1.754635 1.762566 0.467864 0.053876 2.095173 -0.140060 1.406167 0.000721 34 H 13.676083 1.909790 5.522644 0.113336 1.364361 0.11357608E+02 0.12078090E+03 1.980080 1.921091 -1.177707 2.298920 0.995214 3.796775 10.789335 0.472666 1.218541 -0.723184 -0.017933 -0.015505 0.024281 0.033935 0.007080 0.000031 0.003361 0.002417 0.009185 -0.009255 0.002246 0.007009 2.006005 2.546737 0.091244 -0.317244 1.498272 0.018983 1.973005 0.027563 35 H 14.707148 2.639005 4.620688 0.095217 0.971119 0.71123369E+01 0.67782618E+02 1.621124 1.554603 -0.706435 2.528510 0.999772 3.459756 9.534958 0.504362 1.274260 -0.709873 0.016270 0.017831 -0.014952 0.028394 0.003014 0.000332 -0.001517 -0.009475 0.009814 -0.007303 0.002252 0.005051 1.657460 1.407920 0.312801 0.001324 2.018311 -0.306082 1.546150 0.017049 36 H 13.739398 11.889249 13.932198 0.312042 0.695969 0.48319076E+01 0.42006872E+02 1.350339 1.332118 -1.020063 2.515679 0.999895 2.495294 6.671164 0.511571 1.377204 -0.692910 0.010812 -0.013794 0.031466 0.036017 -0.010026 -0.000824 -0.008924 -0.002955 0.038818 -0.018032 0.000970 0.017061 1.351066 1.225820 -0.058107 0.001128 1.197022 -0.080425 1.630356 0.000870 37 H 12.867420 12.501503 12.805161 0.288120 0.661185 0.44471844E+01 0.38674672E+02 1.389490 1.337957 -1.299767 2.351731 0.996086 2.978232 8.530814 0.466589 1.509491 -0.663087 -0.019335 0.010658 -0.019204 0.029261 -0.011077 0.004419 0.002036 0.015602 0.025983 -0.018430 0.006260 0.012170 1.430868 1.865559 -0.260201 0.053559 1.235654 -0.011400 1.191390 0.001006 38 H 14.827975 10.638051 12.584973 0.096900 0.940171 0.67990387E+01 0.63407987E+02 1.527079 1.476578 -0.620882 2.578187 0.999878 3.206401 8.449427 0.546151 1.202532 -0.727762 0.032086 -0.006270 0.010936 0.034473 -0.011019 0.000774 0.003088 0.003053 0.004613 -0.012472 0.001876 0.010596 1.552435 1.637270 -0.393918 0.197228 1.606902 -0.195760 1.413133 -0.000036 39 H 13.434108 10.654255 11.903205 0.093719 1.092926 0.81726953E+01 0.78757801E+02 1.608319 1.557796 -0.671674 2.543881 0.999900 3.194308 8.194598 0.570809 1.113492 -0.751778 -0.027451 -0.004850 -0.019076 0.033778 0.003289 0.002622 0.006916 0.011099 0.003791 -0.010465 0.001310 0.009155 1.616975 1.970175 0.310500 0.061270 1.550228 0.082902 1.330521 0.001751 40 H 14.984518 10.829721 10.414081 0.127912 0.952035 0.68939407E+01 0.65842672E+02 1.661667 1.579302 -0.970852 2.422055 0.997222 3.521032 10.035098 0.472685 1.356732 -0.691913 0.011083 -0.016446 -0.011221 0.022787 0.002154 -0.006775 -0.000926 -0.002442 -0.007839 -0.008213 0.001382 0.006831 1.705842 1.415831 -0.224142 -0.166009 2.047910 0.406984 1.653784 -0.000032 41 H 14.122586 12.117760 10.456488 0.115943 0.948823 0.72519077E+01 0.70137393E+02 1.656842 1.619666 -0.912092 2.441826 0.996384 3.621142 10.382439 0.466852 1.356532 -0.692001 -0.013246 0.022615 -0.005044 0.026689 -0.002158 -0.005326 -0.009701 0.002423 -0.000936 -0.012427 0.002626 0.009800 1.676546 1.869637 -0.332387 0.258660 1.614912 -0.207510 1.545088 -0.000172 42 H 16.664185 11.967678 11.270368 0.089460 0.884933 0.65856654E+01 0.61809480E+02 1.542360 1.513504 -0.715813 2.526972 0.999504 3.482653 9.647607 0.500325 1.304363 -0.702980 0.015431 -0.010024 0.022063 0.028729 0.000664 0.004806 0.001970 -0.008286 -0.009803 -0.007784 0.001219 0.006565 1.557776 1.734823 -0.252782 0.272403 1.533679 -0.158974 1.404827 0.000082 43 H 16.199141 12.477683 9.880737 0.105465 0.981358 0.75254524E+01 0.73226745E+02 1.676339 1.636829 -0.908206 2.445159 0.997172 3.585717 10.205657 0.471481 1.335073 -0.696976 -0.002358 0.008551 -0.033772 0.034918 -0.000727 0.002973 -0.002972 -0.009620 0.018207 -0.008454 0.000309 0.008145 1.694022 1.438285 0.043447 -0.248655 1.461316 0.009819 2.182466 0.002728 44 H 8.499367 1.872463 10.717451 0.238493 0.701047 0.52364492E+01 0.47539578E+02 1.455208 1.460907 -1.306219 2.328505 0.994860 3.270797 9.640314 0.441416 1.528408 -0.659598 -0.019165 0.016704 -0.038155 0.045849 0.003334 0.009837 -0.000716 -0.008208 -0.009306 -0.013101 0.004624 0.008478 1.463734 1.658184 -0.174377 0.182723 1.422296 -0.074184 1.310724 -0.000956 45 H 10.964516 1.771162 11.441626 0.075157 0.963882 0.72984954E+01 0.70333461E+02 1.636745 1.593712 -0.817383 2.470684 0.997823 3.665460 10.313422 0.487034 1.305022 -0.702382 0.007380 -0.021343 0.022705 0.032023 -0.001200 0.002670 -0.002503 -0.003762 -0.022605 -0.008560 0.001831 0.006729 1.663457 2.007719 -0.293710 0.232001 1.578586 -0.132236 1.404067 0.000046 46 H 10.334073 2.176645 10.082984 0.095031 1.195195 0.98166854E+01 0.10208274E+03 1.906421 1.862739 -1.194535 2.296260 0.993682 3.931382 11.566717 0.444374 1.325472 -0.698248 -0.015056 -0.004027 -0.032131 0.035711 0.005816 0.005142 0.001976 -0.004477 0.004716 -0.008196 -0.000445 0.008642 1.919844 1.640790 0.030820 -0.105438 1.649727 0.200748 2.469014 0.003427 47 H 9.783880 4.035309 10.799003 0.111986 0.989315 0.75453168E+01 0.72904045E+02 1.636121 1.601836 -0.750127 2.517675 0.999747 3.406657 9.421539 0.497098 1.275234 -0.710470 -0.022720 -0.004555 -0.019702 0.030416 -0.000757 0.001465 0.004498 -0.000457 0.010848 -0.004873 -0.001437 0.006310 1.643203 1.686204 -0.292545 0.301667 1.646442 -0.157829 1.596963 -0.000053 48 H 11.283872 3.786612 11.108897 0.107351 1.202831 0.92076824E+01 0.91974080E+02 1.753544 1.680206 -0.783766 2.481577 0.999241 3.404726 9.070931 0.533316 1.149757 -0.741258 0.019950 -0.015120 -0.005832 0.025703 -0.002134 -0.005221 0.006235 0.013971 0.000148 -0.010685 -0.000476 0.011161 1.787589 2.383791 0.125131 -0.257775 1.548088 0.035983 1.430889 0.000028 49 H 10.105272 5.088453 12.664893 0.101276 0.948070 0.66478363E+01 0.61263079E+02 1.495490 1.429479 -0.712500 2.538074 0.999895 3.108789 7.977634 0.576609 1.152674 -0.740156 -0.010742 0.022439 -0.018902 0.031245 -0.001279 -0.006937 -0.008657 -0.001362 -0.017582 -0.013773 0.003944 0.009829 1.520826 1.279812 -0.186128 -0.025176 2.050706 -0.074840 1.231958 0.001678 50 H 10.984314 3.955731 13.258585 0.106357 1.048917 0.78042448E+01 0.75170595E+02 1.636514 1.580581 -0.691715 2.549600 0.999834 3.215402 8.549707 0.529731 1.200421 -0.729677 0.021636 -0.024705 0.007816 0.033757 -0.001748 -0.001907 -0.009291 0.008490 -0.004318 -0.012217 0.005309 0.006908 1.653108 2.064626 -0.251604 0.280821 1.384896 -0.063099 1.509801 0.000077 51 H 9.334574 3.643916 14.410087 0.307608 0.694052 0.49354193E+01 0.44018386E+02 1.446765 1.423009 -1.208905 2.421115 0.997997 2.827058 8.179684 0.446348 1.538588 -0.660448 0.020961 -0.007145 0.029193 0.036642 -0.003942 0.006421 -0.007503 0.024472 0.031334 -0.019552 0.002166 0.017386 1.456344 1.284430 -0.049896 0.045916 1.229021 -0.090828 1.855582 0.000015 52 H 8.377869 4.304999 13.384174 0.296954 0.554179 0.36298829E+01 0.30138890E+02 1.264962 1.234438 -1.038266 2.495930 0.999497 2.777633 7.888501 0.468591 1.574263 -0.653232 -0.020563 0.021609 -0.013933 0.032923 -0.011647 -0.005783 -0.010089 0.006294 0.003130 -0.019181 0.007207 0.011973 1.291137 1.455134 -0.311989 0.024904 1.335485 -0.038195 1.082793 -0.000041 53 H 7.777065 10.259965 1.807173 0.301330 0.782960 0.56375678E+01 0.50984376E+02 1.472662 1.448286 -0.983562 2.523214 0.999931 2.609508 7.137037 0.485415 1.395237 -0.690024 0.019989 0.001140 -0.030520 0.036501 -0.008392 -0.015200 -0.002853 -0.002706 0.007313 -0.019070 0.002965 0.016105 1.472720 1.660117 -0.075705 -0.254059 1.302049 0.022542 1.455995 0.000596 54 H 6.672858 9.728325 2.756429 0.293221 0.606388 0.39406208E+01 0.33368738E+02 1.335085 1.277531 -1.191802 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0.33377670E+02 1.335201 1.277636 -1.191830 2.409448 0.998444 2.888252 8.260268 0.465719 1.553052 -0.656025 -0.024847 -0.014464 0.008769 0.030059 -0.001362 -0.007122 -0.004079 -0.005976 -0.029421 -0.014003 0.005208 0.008796 1.376163 1.821060 -0.072942 -0.281351 1.106824 0.051171 1.200605 0.000486 80 H 14.338926 1.071431 9.021188 0.072118 1.026618 0.75375034E+01 0.72747530E+02 1.671011 1.589448 -0.645252 2.546203 0.999544 3.566400 9.830377 0.504916 1.256887 -0.713658 0.019293 0.010440 -0.022266 0.031257 0.000106 -0.006792 0.002765 -0.016627 0.011642 -0.013055 0.004005 0.009050 1.725385 1.393725 0.014884 -0.238220 1.391333 -0.248418 2.391096 0.001226 81 H 19.997321 12.591435 9.932929 0.088825 0.943614 0.69409472E+01 0.65928145E+02 1.608518 1.551417 -0.720259 2.530041 0.999441 3.474443 9.645690 0.495889 1.300378 -0.704342 -0.028928 -0.019184 0.011309 0.036506 0.003789 -0.003821 0.006294 0.000759 -0.020818 -0.011660 0.004135 0.007525 1.644758 2.142602 0.295474 0.015682 1.499961 0.030170 1.291711 0.001519 82 H 8.322029 11.958574 9.399585 0.101885 0.991084 0.72667018E+01 0.69018367E+02 1.592999 1.532661 -0.612293 2.570921 0.999991 3.313949 8.860021 0.531977 1.212233 -0.725118 0.011454 0.007664 -0.019638 0.023991 -0.004421 0.000617 0.000810 0.004944 0.018049 -0.008145 0.002053 0.006092 1.630370 1.532487 -0.033301 -0.317004 1.250095 -0.029554 2.108528 0.001086 83 H 7.279132 11.263600 10.314589 0.106355 1.018968 0.76083540E+01 0.74117223E+02 1.702819 1.627996 -0.962242 2.407131 0.996417 3.664184 10.380235 0.481316 1.306314 -0.701909 -0.024493 -0.011443 0.013294 0.030126 0.001954 0.000620 -0.004378 0.003408 -0.007003 -0.006233 0.002011 0.004222 1.754638 1.762571 0.467870 0.053877 2.095179 -0.140060 1.406164 0.000725 84 H 9.611412 11.877212 10.787585 0.113262 1.364743 0.11361673E+02 0.12083551E+03 1.980487 1.921463 -1.177907 2.298791 0.995212 3.797397 10.791779 0.472608 1.218577 -0.723175 0.017923 0.015510 -0.024281 0.033932 0.007086 0.000031 0.003359 0.002412 0.009210 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16.281028 9.973850 7.564684 -0.010845 39.446459 0.60314442E+03 0.15276011E+05 9.973209 8.358292 0.656776 2.134249 0.999721 31.273138 91.090536 0.556766 0.434355 -1.060849 0.014876 0.007080 -0.004877 0.017182 -0.051648 0.081245 0.019760 -0.190106 0.163022 -0.166940 0.080880 0.086059 10.479695 14.716246 -0.369490 -3.627743 6.803358 -0.202635 9.919482 0.000747 116 C 17.188686 10.674550 5.186653 0.073879 41.760012 0.49012683E+03 0.11777872E+05 10.346254 7.502193 0.894354 2.239331 0.999590 28.776439 81.458622 0.591900 0.430625 -1.063879 -0.004443 0.006031 -0.008496 0.011326 0.042453 -0.102034 0.060104 -0.029871 -0.268567 -0.171303 0.078518 0.092785 12.543593 11.954079 -3.273884 7.178459 8.530322 -4.173573 17.146377 -0.000791 117 C 8.006371 7.478793 12.330533 -0.016932 20.151359 0.30146910E+03 0.64948445E+04 6.496402 5.797128 0.312694 2.130218 0.999694 25.765521 71.886288 0.680089 0.418037 -1.058716 -0.127860 0.064140 -0.009276 0.143346 -0.024116 0.047223 -0.033015 -0.041809 0.054479 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0.129395 0.049486 -0.072308 -0.000361 -0.104352 0.079595 -0.117341 0.034153 0.083188 8.043883 7.394179 0.673581 -1.083827 8.506436 -1.181487 8.231033 0.043930 200 N 13.958762 1.978155 10.609804 -0.552576 28.386929 0.48944506E+03 0.11677752E+05 7.589732 6.960291 0.174507 2.075028 0.996279 29.491224 81.357730 0.691622 0.371178 -1.111664 0.043852 -0.135254 -0.054100 0.152130 -0.021480 -0.057611 -0.023590 -0.063024 -0.115883 -0.091636 0.033524 0.058112 7.839591 8.055544 0.157241 -0.357481 7.944791 1.336767 7.518438 0.042547 201 N 16.150611 11.541536 1.312973 -0.390805 50.887168 0.61080537E+03 0.15351023E+05 11.387567 8.109222 0.254905 2.062117 0.998873 30.869467 86.441302 0.603650 0.403726 -1.092239 -0.013725 -0.013127 -0.011359 0.022130 0.002122 0.010849 -0.075718 0.031314 -0.232369 -0.118720 0.053944 0.064776 14.052458 9.010592 -1.462745 -3.598923 9.449435 6.599871 23.697347 0.030913 202 N 13.781468 1.652111 13.529335 -0.429056 47.703066 0.61482219E+03 0.15402137E+05 10.662252 7.946479 0.696613 2.184716 0.999713 31.147981 85.706346 0.634810 0.385151 -1.110571 0.010500 -0.035582 0.007201 0.037792 -0.036057 0.050461 0.062842 0.093025 0.096535 -0.115216 0.029687 0.085528 12.784821 15.474045 6.346532 -6.201772 11.071197 -4.817891 11.809220 0.038342 203 N 16.385351 13.056482 14.140969 -0.361059 45.784652 0.54920494E+03 0.13406282E+05 10.515458 7.626591 0.578159 2.185617 0.998801 29.381886 80.405933 0.631792 0.397153 -1.099559 -0.003132 0.002428 0.005608 0.006867 0.079231 -0.044024 0.030278 -0.098477 0.154021 -0.134212 0.062202 0.072010 12.856780 18.556640 -7.647805 5.265246 10.682750 -3.006603 9.330949 0.040469 204 N 7.681759 10.320680 15.607258 -0.432046 34.937270 0.58451752E+03 0.14458593E+05 8.552949 7.700621 0.856224 2.207684 0.998922 31.893900 87.194748 0.650867 0.380439 -1.114033 -0.097728 0.023007 -0.012561 0.101182 0.108369 -0.039622 0.020722 -0.212798 0.261625 -0.202331 0.093143 0.109188 8.716381 10.218055 -1.744302 1.568066 8.159040 -0.697177 7.772046 0.001329 205 N 17.182078 9.420054 16.137341 -0.415366 34.781478 0.58057662E+03 0.14331368E+05 8.523549 7.664404 0.859174 2.215399 0.999616 31.671260 86.388501 0.653957 0.379427 -1.115200 0.069131 0.049347 -0.032930 0.091097 -0.121743 0.068687 0.066865 -0.018055 0.215548 -0.192717 0.085936 0.106780 8.662498 7.116176 1.920223 -0.976641 10.232487 -1.593940 8.638830 0.000896 206 N 18.981317 10.071155 12.394143 -0.403425 46.855241 0.61248284E+03 0.15338788E+05 10.621189 8.005896 0.634309 2.181616 0.999617 30.473550 84.014101 0.623235 0.392426 -1.104677 -0.000518 0.005829 0.005492 0.008025 0.011530 0.003395 -0.080407 0.069322 -0.192967 -0.120021 0.049509 0.070513 12.792473 6.627851 -0.198290 -0.081927 15.882197 8.241208 15.867369 0.035449 207 N 9.541345 1.540688 3.224532 -0.582240 31.672023 0.56391194E+03 0.13930695E+05 8.287003 7.574487 -0.028713 1.992987 0.997357 30.717807 86.052860 0.649858 0.381528 -1.104735 -0.058169 0.078032 0.081938 0.127226 -0.084074 -0.005449 0.021476 0.000201 0.203710 -0.118723 0.038240 0.080483 8.768734 9.023947 -1.677143 -1.094381 8.513707 1.934760 8.768548 0.047275 208 N 14.143335 12.299978 4.964834 -0.282303 28.887668 0.49480154E+03 0.11871878E+05 7.947294 7.228548 -0.128433 1.994485 0.998698 27.876822 77.849032 0.644637 0.396007 -1.090667 -0.119036 0.042877 0.082784 0.151199 0.029478 0.049561 0.000508 -0.079949 -0.285542 -0.115747 0.017007 0.098739 8.329820 8.362950 1.204347 -0.444020 10.163949 1.040316 6.462560 0.058450 209 N 14.228996 10.118450 2.798835 -0.535226 29.182235 0.52803171E+03 0.12843158E+05 7.808800 7.308198 -0.030021 2.012800 0.996424 29.603681 82.530371 0.663900 0.379308 -1.105359 -0.099148 -0.032490 0.076543 0.129401 -0.017403 -0.035105 -0.063233 0.139571 0.079594 -0.117358 0.034149 0.083210 8.043923 8.817193 -0.106991 -1.557151 7.083428 -0.382062 8.231148 0.043939 210 N 16.166321 3.285106 13.855540 -0.552529 28.384550 0.48939045E+03 0.11676083E+05 7.589193 6.959789 0.174599 2.075095 0.996277 29.489309 81.350272 0.691666 0.371166 -1.111677 0.097491 -0.103475 0.054110 0.152116 -0.038123 -0.048366 -0.039163 -0.002379 -0.115867 -0.091616 0.033507 0.058109 7.839038 8.102408 0.131168 0.999866 7.896834 -0.956255 7.517873 0.042581 211 N 14.298167 0.897164 4.077557 -0.064184 30.596757 0.43508115E+03 0.99626870E+04 8.104472 6.700998 0.785582 2.332670 0.999647 24.304135 63.228786 0.691130 0.387026 -1.113011 -0.082998 0.140190 0.000001 0.162917 0.082584 0.022610 0.013389 0.090596 0.194608 -0.126626 0.036991 0.089636 9.171903 8.493658 1.377777 4.811905 6.982095 2.848767 12.039957 0.480088 212 N 8.989328 12.889838 12.232672 -0.064267 30.598120 0.43510524E+03 0.99634721E+04 8.105049 6.701452 0.785435 2.332600 0.999647 24.304659 63.232873 0.691059 0.387057 -1.112978 0.082955 -0.140119 0.000005 0.162833 0.082557 0.022606 0.013383 0.090563 0.194552 -0.126586 0.036976 0.089609 9.172576 8.494206 1.377933 4.812235 6.982648 2.849121 12.040875 0.479988 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.528715 The total net atomic charge of the unit cell is 0.000007 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= 74822 The rms potential error without charges in kcal/mol is= 6.97596 The rms potential error with partial charges in kcal/mol is= 1.78713 The RRMSE value at monopole order= 0.25618 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.78376 The RRMSE value at monopole order with cloud penetration is= 0.25570 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74211 The RRMSE value at dipole order= 0.10638 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74247 The RRMSE value at dipole order with cloud penetration= 0.10643 ****************************************************** 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.