172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.275100 0.000000 0.000000 }, { 3.637544 12.795291 0.000000 }, { 3.472023 -0.000003 30.578416 }] Cd 4.505552 8.810069 7.644604 0.940045 Cd 9.879115 3.985219 22.933812 0.938300 H 7.749194 2.528349 4.412465 0.146209 H 2.259553 0.954528 4.452217 0.135339 H 7.716918 10.011036 1.168095 0.139522 H 10.479848 9.148630 29.486767 0.140545 H 5.849281 10.691745 4.415523 0.127149 H 7.381640 9.980326 5.987254 0.131233 H 10.330100 11.723045 3.929326 0.108061 H 8.840483 12.396078 2.323960 0.097552 H 4.020065 2.738192 3.657179 0.110879 H 3.376474 4.447643 5.088248 0.125077 H 6.692221 6.502566 4.125028 0.131863 H 7.335812 4.795675 2.693958 0.119014 H 8.537015 2.528348 10.876743 0.145111 H 6.751558 0.954528 10.836991 0.136100 H 8.569284 10.011034 14.121113 0.139501 H 9.278378 9.148631 16.380857 0.141356 H 10.436920 10.691744 10.873685 0.125927 H 8.904563 9.980326 9.301954 0.129673 H 5.956100 11.723044 11.359882 0.107153 H 7.445717 12.396077 12.965248 0.096920 H 4.991044 2.738191 11.632029 0.110341 H 5.634634 4.447642 10.200960 0.127603 H 9.593984 6.502566 11.164180 0.130982 H 8.950395 4.795674 12.595250 0.117894 H 6.635473 10.266939 26.165951 0.146422 H 12.125114 11.840760 26.126199 0.135247 H 6.667749 2.784252 29.410321 0.139509 H 3.904819 3.646658 1.091649 0.140442 H 8.535386 2.103543 26.162893 0.127129 H 7.003027 2.814962 24.591162 0.130959 H 4.054567 1.072243 26.649090 0.108085 H 5.544184 0.399210 28.254456 0.097796 H 10.364602 10.057096 26.921237 0.110605 H 11.008193 8.347645 25.490168 0.124985 H 7.692446 6.292722 26.453388 0.131670 H 7.048855 7.999613 27.884458 0.118761 H 5.847652 10.266940 19.701673 0.145301 H 7.633109 11.840760 19.741425 0.136006 H 5.815383 2.784254 16.457303 0.139467 H 5.106289 3.646657 14.197559 0.141255 H 3.947747 2.103544 19.704731 0.125911 H 5.480104 2.814962 21.276462 0.129332 H 8.428567 1.072244 19.218534 0.107174 H 6.938950 0.399211 17.613168 0.097132 H 9.393623 10.057097 18.946387 0.110057 H 8.750033 8.347646 20.377456 0.127435 H 4.790683 6.292722 19.414236 0.130753 H 5.434272 7.999614 17.983166 0.117585 Pd 0.000000 0.000000 0.000000 0.340888 Pd 1.736012 -0.000002 15.289208 0.340284 C 7.281235 1.727364 2.495199 0.179950 C 7.962326 1.914175 3.745856 -0.164660 C 1.648928 1.049213 3.758087 -0.156491 C 1.659121 0.240551 2.547182 0.162083 C 6.168373 12.040369 2.183299 -0.017117 C 6.133229 11.375014 1.015203 0.177366 C 7.000886 10.323241 0.660494 -0.164869 C 10.067958 9.821662 29.979079 -0.174489 C 8.928415 10.545876 29.624369 0.174085 C 6.178993 2.477168 2.103795 -0.033706 C 7.184169 11.651392 3.222965 0.081328 C 6.751196 10.899028 4.317672 -0.137163 C 7.670101 10.466548 5.247256 -0.076550 C 9.029918 10.748044 5.094364 -0.012502 C 9.431890 11.497848 4.014946 -0.101038 C 8.540728 11.925211 3.067015 -0.161693 C 10.005652 10.151783 6.075931 0.544706 C 5.742547 3.598036 3.033379 0.084529 C 4.555362 3.493114 3.751972 -0.155930 C 4.168057 4.516737 4.608167 -0.102333 C 4.969738 5.645282 4.748828 0.012715 C 6.154013 5.750203 4.030235 -0.096546 C 6.544229 4.724021 3.174040 -0.152260 C 4.650586 6.740559 5.782378 0.534343 C 9.004975 1.727363 12.794009 0.180668 C 8.323884 1.914174 11.543352 -0.163811 C 7.362183 1.049213 11.531121 -0.158603 C 7.351991 0.240550 12.742026 0.163570 C 10.117827 12.040368 13.105909 -0.019588 C 10.152972 11.375012 14.274005 0.178845 C 9.285316 10.323239 14.628714 -0.165324 C 9.690267 9.821664 15.888545 -0.175683 C 10.829810 10.545877 16.243255 0.175187 C 2.832116 2.477167 13.185413 -0.035543 C 9.102031 11.651391 12.066243 0.085043 C 9.535006 10.899028 10.971536 -0.137965 C 8.616100 10.466547 10.041952 -0.073489 C 7.256284 10.748043 10.194844 -0.016589 C 6.854311 11.497847 11.274262 -0.099452 C 7.745472 11.925210 12.222193 -0.162377 C 6.280550 10.151783 9.213277 0.550850 C 3.268561 3.598035 12.255829 0.085510 C 4.455746 3.493113 11.537236 -0.154615 C 4.843050 4.516737 10.681041 -0.106264 C 4.041368 5.645281 10.540380 0.012073 C 10.132193 5.750203 11.258973 -0.094412 C 9.741978 4.724020 12.115168 -0.151352 C 4.360519 6.740558 9.506830 0.536016 C 7.103432 11.067924 28.083217 0.180015 C 6.422341 10.881113 26.832560 -0.164375 C 12.735739 11.746075 26.820329 -0.156936 C 12.725546 12.554737 28.031234 0.161763 C 8.216294 0.754919 28.395117 -0.017663 C 8.251438 1.420274 29.563213 0.177390 C 7.383781 2.472047 29.917922 -0.165019 C 4.316709 2.973626 0.599337 -0.174552 C 5.456252 2.249412 0.954047 0.174097 C 8.205674 10.318120 28.474621 -0.033442 C 7.200498 1.143896 27.355451 0.082011 C 7.633471 1.896260 26.260744 -0.137087 C 6.714566 2.328740 25.331160 -0.076408 C 5.354749 2.047244 25.484052 -0.013755 C 4.952777 1.297440 26.563470 -0.100493 C 5.843939 0.870077 27.511401 -0.161079 C 4.379015 2.643505 24.502485 0.543424 C 8.642120 9.197252 27.545037 0.084143 C 9.829305 9.302174 26.826444 -0.156621 C 10.216610 8.278551 25.970249 -0.101713 C 9.414929 7.150006 25.829588 0.012469 C 8.230654 7.045085 26.548181 -0.096650 C 7.840438 8.071267 27.404376 -0.152629 C 9.734081 6.054729 24.796038 0.535244 C 5.379692 11.067925 17.784407 0.180747 C 6.060783 10.881114 19.035064 -0.163473 C 7.022484 11.746075 19.047295 -0.158990 C 7.032676 12.554738 17.836390 0.163302 C 4.266840 0.754920 17.472507 -0.020053 C 4.231695 1.420276 16.304411 0.178867 C 5.099351 2.472049 15.949702 -0.165390 C 4.694400 2.973624 14.689871 -0.175813 C 3.554857 2.249411 14.335161 0.175206 C 11.552551 10.318121 17.393003 -0.035208 C 5.282636 1.143897 18.512173 0.085647 C 4.849661 1.896260 19.606880 -0.137891 C 5.768567 2.328741 20.536464 -0.073347 C 7.128383 2.047245 20.383572 -0.017645 C 7.530356 1.297441 19.304154 -0.099029 C 6.639195 0.870078 18.356223 -0.161784 C 8.104117 2.643505 21.365139 0.549961 C 11.116106 9.197253 18.322587 0.085066 C 9.928921 9.302175 19.041180 -0.155357 C 9.541617 8.278551 19.897375 -0.105729 C 10.343299 7.150007 20.038036 0.011749 C 4.252474 7.045085 19.319443 -0.094467 C 4.642689 8.071268 18.463248 -0.151736 C 10.024148 6.054730 21.071586 0.536917 N 0.591190 0.726772 1.798011 -0.265062 N 5.161331 11.525998 -0.003058 -0.287153 N 8.419921 0.726771 13.491197 -0.265363 N 11.124870 11.525997 15.292266 -0.287485 N 13.793477 12.068516 28.780405 -0.265155 N 5.751313 1.269293 0.003058 -0.287206 N 5.964746 12.068517 17.087219 -0.265456 N 3.259797 1.269291 15.286150 -0.287536 O 6.672039 9.389184 8.323445 -0.442030 O 3.946982 10.438398 5.935271 -0.508155 O 3.533790 6.630519 6.198245 -0.417383 O 5.640379 7.549221 5.913866 -0.477567 O 9.614164 9.389184 6.965763 -0.442444 O 5.064119 10.438397 9.353937 -0.509190 O 5.477315 6.630519 9.090963 -0.417303 O 3.370725 7.549221 9.375342 -0.478169 O 7.712628 3.406104 22.254971 -0.435846 O 10.437685 2.356890 24.643145 -0.501389 O 10.850877 6.164769 24.380171 -0.425923 O 8.744288 5.246067 24.664550 -0.480138 O 4.770503 3.406104 23.612653 -0.433932 O 9.320548 2.356891 21.224479 -0.503100 O 8.907352 6.164769 21.487453 -0.425322 O 11.013942 5.246067 21.203074 -0.481366 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 Cd 4.505552 8.810069 7.644604 0.940045 187.525642 0.50649667E+04 0.19933202E+06 24.847336 21.972639 0.849094 1.969800 0.999388 78.529009 211.639873 0.435398 0.357453 -1.220217 -0.000744 0.007870 -0.000286 0.007910 -0.000246 -0.016725 -0.000335 0.010346 -0.008496 -0.015512 -0.003742 0.019255 29.548443 23.472184 -0.003133 8.581633 28.362183 -0.000428 36.810962 0.024059 2 Cd 9.879115 3.985219 22.933812 0.938300 187.912260 0.50791674E+04 0.20004139E+06 24.884631 22.006607 0.849258 1.968965 0.999411 78.628265 212.023623 0.434944 0.357557 -1.220065 0.000566 -0.005669 0.000223 0.005701 -0.000370 -0.015472 -0.000387 0.009354 -0.011813 -0.015020 -0.002686 0.017706 29.592092 23.485022 -0.000912 8.577074 28.418116 0.000722 36.873139 -0.033195 3 H 7.749194 2.528349 4.412465 0.146209 1.035170 0.71933046E+01 0.67781788E+02 1.610344 1.511795 -0.870567 2.486416 0.999654 3.051136 7.983324 0.545548 1.191485 -0.732190 -0.003918 0.020510 0.034327 0.040179 -0.005158 0.003919 0.013020 0.001370 0.037428 -0.017010 -0.002063 0.019073 1.643032 1.442802 -0.221643 -0.126666 1.789556 0.421833 1.696739 -0.000482 4 H 2.259553 0.954528 4.452217 0.135339 1.065338 0.75155098E+01 0.71816965E+02 1.663541 1.561509 -0.821571 2.503499 0.999759 3.135245 8.343894 0.526836 1.216639 -0.726154 0.019013 0.001991 0.034087 0.039082 -0.003484 0.010565 0.007928 0.006284 0.033227 -0.015761 -0.002228 0.017989 1.707702 1.876593 -0.101902 0.456533 1.455054 -0.088362 1.791459 -0.000498 5 H 7.716918 10.011036 1.168095 0.139522 1.098250 0.79127419E+01 0.76605517E+02 1.694153 1.600315 -0.904617 2.464851 0.999390 3.199380 8.574949 0.521264 1.213711 -0.726471 0.031904 -0.021058 0.019592 0.042955 -0.018179 0.007683 0.000415 0.003782 -0.006496 -0.019039 -0.001655 0.020694 1.730169 1.931109 -0.235830 0.428440 1.495783 -0.122310 1.763616 -0.000155 6 H 10.479848 9.148630 29.486767 0.140545 1.096647 0.78543466E+01 0.75959962E+02 1.697514 1.598438 -0.935106 2.449840 0.999221 3.199668 8.593522 0.519180 1.219869 -0.724975 0.023446 -0.030746 -0.016508 0.042042 -0.016111 0.002956 0.006813 0.001211 -0.020273 -0.017380 -0.002390 0.019770 1.728650 1.577975 -0.308815 -0.177747 1.864274 0.394887 1.743700 0.000011 7 H 5.849281 10.691745 4.415523 0.127149 1.103011 0.78684100E+01 0.77438538E+02 1.802916 1.667873 -1.243515 2.297357 0.995346 3.620225 10.369924 0.469424 1.325777 -0.698043 -0.034121 -0.012241 0.008820 0.037308 0.004403 0.005467 -0.006000 0.012445 0.007004 -0.012589 0.003255 0.009333 1.878810 2.562810 0.201117 -0.139339 1.516816 -0.165053 1.556804 -0.000186 8 H 7.381640 9.980326 5.987254 0.131233 0.979218 0.66431724E+01 0.63142864E+02 1.709801 1.564266 -1.266745 2.290975 0.994582 3.629642 10.470808 0.466531 1.381265 -0.685763 -0.013834 -0.023468 0.028730 0.039592 0.002701 -0.001718 -0.007794 0.003431 -0.006817 -0.009289 0.001027 0.008262 1.809552 1.601221 0.156725 -0.188421 1.616100 -0.489017 2.211335 -0.000337 9 H 10.330100 11.723045 3.929326 0.108061 1.070734 0.77008536E+01 0.75871178E+02 1.803517 1.676528 -1.289477 2.264871 0.993245 3.832597 11.218349 0.454207 1.368718 -0.688045 0.034491 0.008760 -0.003275 0.035736 0.003178 -0.002385 -0.005547 0.014378 -0.006338 -0.010111 0.000065 0.010046 1.877341 2.575284 0.276867 -0.081043 1.522029 -0.186332 1.534709 -0.000219 10 H 8.840483 12.396078 2.323960 0.097552 1.116061 0.82324536E+01 0.83197994E+02 1.901842 1.767528 -1.597953 2.104633 0.990509 4.267318 13.017262 0.425881 1.423097 -0.675443 0.010792 0.017817 -0.024325 0.032025 0.002057 0.006918 -0.012177 0.012018 -0.001403 -0.017136 0.004519 0.012617 1.983092 1.840448 0.286352 -0.270626 1.850356 -0.554268 2.258472 -0.000380 11 H 4.020065 2.738192 3.657179 0.110879 1.050023 0.75159683E+01 0.72971116E+02 1.723275 1.613353 -1.185093 2.312952 0.995524 3.638697 10.280177 0.485775 1.298689 -0.703157 -0.020306 -0.027628 -0.001023 0.034303 0.004552 -0.009857 0.005855 -0.007385 -0.008866 -0.015132 0.006777 0.008355 1.776369 1.799068 0.502857 0.022848 2.103768 0.193419 1.426272 0.000225 12 H 3.376474 4.447643 5.088248 0.125077 1.077750 0.77921888E+01 0.74835246E+02 1.641661 1.561233 -0.886234 2.467177 0.999226 3.198189 8.421385 0.543691 1.173025 -0.735766 -0.034119 -0.003385 0.022163 0.040826 0.008031 -0.011453 0.001439 0.009446 -0.017973 -0.014803 -0.001689 0.016491 1.659027 1.939425 0.055334 -0.376601 1.451685 0.100579 1.585972 0.000055 13 H 6.692221 6.502566 4.125028 0.131863 1.036950 0.72501024E+01 0.68642202E+02 1.625113 1.523642 -0.898387 2.467478 0.999213 3.161802 8.368274 0.538773 1.200751 -0.728742 0.027380 0.031905 0.006404 0.042528 0.011248 -0.006231 0.001764 0.004955 -0.028813 -0.013932 -0.002945 0.016876 1.671781 1.557295 0.362858 -0.004133 2.091169 0.192437 1.366879 -0.000092 14 H 7.335812 4.795675 2.693958 0.119014 1.090846 0.79923666E+01 0.77042482E+02 1.640085 1.570579 -0.858228 2.474688 0.999318 3.188880 8.340245 0.549004 1.157379 -0.740190 0.032466 0.008030 -0.017366 0.037685 0.009602 -0.011942 0.007027 0.002685 -0.017091 -0.019715 0.005517 0.014198 1.647864 1.941238 0.016185 -0.368942 1.490653 0.035416 1.511701 0.000485 15 H 8.537015 2.528348 10.876743 0.145111 1.039198 0.72266394E+01 0.68165705E+02 1.613435 1.514426 -0.866280 2.487686 0.999663 3.057537 8.000741 0.545614 1.190120 -0.732496 0.004055 0.020804 -0.034679 0.040643 0.005190 0.003882 -0.012976 0.001146 0.037591 -0.016967 -0.002126 0.019093 1.646288 1.445300 0.222402 -0.127134 1.793313 -0.423351 1.700252 -0.000406 16 H 6.751558 0.954528 10.836991 0.136100 1.065567 0.75182094E+01 0.71850642E+02 1.663788 1.561779 -0.827049 2.501131 0.999750 3.135373 8.345235 0.526786 1.216623 -0.726142 -0.018882 0.002104 -0.033415 0.038439 0.003295 0.010657 -0.007855 0.006324 0.033602 -0.015643 -0.002506 0.018150 1.707950 1.876850 0.101921 0.456477 1.455368 0.088371 1.791632 -0.000415 17 H 8.569284 10.011034 14.121113 0.139501 1.098289 0.79140693E+01 0.76632899E+02 1.695411 1.601419 -0.909090 2.463391 0.999343 3.199675 8.580692 0.520534 1.215182 -0.726144 -0.032111 -0.021088 -0.019596 0.043125 0.018089 0.007608 -0.000398 0.003936 -0.006989 -0.018863 -0.001807 0.020671 1.731496 1.932645 0.236102 0.428962 1.496795 0.122454 1.765049 -0.000103 18 H 9.278378 9.148631 16.380857 0.141356 1.094773 0.78404283E+01 0.75817071E+02 1.698450 1.599321 -0.945031 2.446612 0.999173 3.195962 8.592472 0.517745 1.223384 -0.724211 -0.023093 -0.030222 0.016294 0.041379 0.016023 0.002507 -0.006570 0.001024 -0.019923 -0.016878 -0.002780 0.019658 1.729614 1.578850 0.308991 -0.177808 1.865261 -0.395128 1.744732 0.000017 19 H 10.436920 10.691744 10.873685 0.125927 1.103356 0.78718375E+01 0.77477012E+02 1.803121 1.668142 -1.237021 2.300065 0.995373 3.621283 10.371657 0.469449 1.325627 -0.698096 0.034888 -0.012438 -0.008986 0.038113 -0.004178 0.005548 0.005975 0.012373 0.007542 -0.012481 0.003062 0.009420 1.878982 2.562804 -0.201084 -0.139368 1.517047 0.165117 1.557094 -0.000201 20 H 8.904563 9.980326 9.301954 0.129673 0.984390 0.66821675E+01 0.63578132E+02 1.712355 1.566168 -1.265715 2.290262 0.994628 3.635800 10.478622 0.467654 1.376546 -0.686656 0.013535 -0.023650 -0.028914 0.039731 -0.003060 -0.001838 0.008114 0.003520 -0.006585 -0.009621 0.000827 0.008794 1.812482 1.603144 -0.157312 -0.189309 1.618518 0.490776 2.215783 -0.000336 21 H 5.956100 11.723044 11.359882 0.107153 1.074816 0.77334580E+01 0.76245626E+02 1.805122 1.677727 -1.287856 2.264845 0.993291 3.837029 11.222113 0.455161 1.364898 -0.688772 -0.034348 0.009217 0.002953 0.035686 -0.003046 -0.002577 0.005828 0.014936 -0.006697 -0.010529 0.000141 0.010388 1.879159 2.578601 -0.277476 -0.081284 1.523132 0.186560 1.535743 -0.000218 22 H 7.445717 12.396077 12.965248 0.096920 1.114705 0.82176179E+01 0.82961570E+02 1.895899 1.762640 -1.573049 2.114612 0.990776 4.255394 12.949101 0.427920 1.417792 -0.676473 -0.011093 0.018129 0.024836 0.032688 -0.001973 0.006823 0.012108 0.011875 -0.001595 -0.016985 0.004473 0.012511 1.976541 1.834824 -0.284684 -0.268868 1.844507 0.551025 2.250293 -0.000057 23 H 4.991044 2.738191 11.632029 0.110341 1.051614 0.75289050E+01 0.73124199E+02 1.724567 1.614387 -1.183168 2.313110 0.995535 3.641410 10.287960 0.485805 1.298120 -0.703272 0.020143 -0.028130 0.001134 0.034617 -0.004469 -0.010092 -0.005827 -0.006616 -0.008684 -0.015164 0.006841 0.008323 1.777802 1.800492 -0.503625 0.022923 2.105727 -0.193712 1.427188 0.000406 24 H 5.634634 4.447642 10.200960 0.127603 1.072178 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-0.369343 1.490818 -0.035360 1.512100 0.000544 27 H 6.635473 10.266939 26.165951 0.146422 1.034784 0.71903535E+01 0.67751868E+02 1.610489 1.511920 -0.870304 2.486736 0.999657 3.050456 7.983283 0.545251 1.192172 -0.732032 0.003889 -0.020614 -0.034317 0.040221 -0.005150 0.003905 0.013053 0.001370 0.037379 -0.017015 -0.002071 0.019086 1.643189 1.442940 -0.221697 -0.126689 1.789745 0.421894 1.696882 0.000274 28 H 12.125114 11.840760 26.126199 0.135247 1.066097 0.75223864E+01 0.71901081E+02 1.664495 1.562345 -0.822290 2.503056 0.999755 3.136704 8.349592 0.526619 1.216829 -0.726106 -0.019043 -0.002105 -0.034034 0.039056 -0.003499 0.010549 0.007960 0.006238 0.033185 -0.015776 -0.002197 0.017973 1.708712 1.877757 -0.101995 0.456955 1.455847 -0.088442 1.792533 0.000276 29 H 6.667749 2.784252 29.410321 0.139509 1.098087 0.79112407E+01 0.76586404E+02 1.693881 1.600081 -0.904154 2.465021 0.999392 3.199244 8.573982 0.521349 1.213585 -0.726499 -0.031890 0.021076 -0.019572 0.042945 -0.018186 0.007689 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0.75253175E+01 0.73085539E+02 1.724437 1.614375 -1.185274 2.312622 0.995521 3.641318 10.289681 0.485606 1.298720 -0.703144 0.020353 0.027550 0.001021 0.034268 0.004575 -0.009886 0.005873 -0.007286 -0.008929 -0.015166 0.006822 0.008344 1.777609 1.800332 0.503328 0.022871 2.105309 0.193666 1.427184 0.000119 36 H 11.008193 8.347645 25.490168 0.124985 1.078662 0.78009280E+01 0.74944147E+02 1.642851 1.562307 -0.887623 2.466344 0.999217 3.200510 8.430361 0.543372 1.173323 -0.735680 0.034052 0.003297 -0.022189 0.040777 0.008100 -0.011390 0.001422 0.009498 -0.017955 -0.014767 -0.001739 0.016506 1.660260 1.940906 0.055356 -0.377009 1.452732 0.100767 1.587140 0.000391 37 H 7.692446 6.292722 26.453388 0.131670 1.038152 0.72609492E+01 0.68772739E+02 1.626487 1.524867 -0.899441 2.466785 0.999201 3.164472 8.377890 0.538495 1.200886 -0.728699 -0.027324 -0.031826 -0.006516 0.042450 0.011246 -0.006265 0.001801 0.004969 -0.028743 -0.013967 -0.002900 0.016867 1.673230 1.558575 0.363230 -0.004176 2.093129 0.192716 1.367987 0.000022 38 H 7.048855 7.999613 27.884458 0.118761 1.092488 0.80078033E+01 0.77230533E+02 1.641834 1.572167 -0.859090 2.474020 0.999308 3.191961 8.351133 0.548675 1.157485 -0.740154 -0.032459 -0.008080 0.017273 0.037647 0.009629 -0.011908 0.007030 0.002684 -0.017205 -0.019713 0.005504 0.014210 1.649657 1.943477 0.016181 -0.369540 1.492233 0.035529 1.513262 0.000216 39 H 5.847652 10.266940 19.701673 0.145301 1.038780 0.72234032E+01 0.68132341E+02 1.613551 1.514525 -0.866025 2.488007 0.999666 3.056787 8.000449 0.545321 1.190809 -0.732338 -0.004028 -0.020909 0.034672 0.040689 0.005179 0.003867 -0.013010 0.001146 0.037544 -0.016969 -0.002138 0.019108 1.646414 1.445412 0.222453 -0.127155 1.793473 -0.423402 1.700358 0.000315 40 H 7.633109 11.840760 19.741425 0.136006 1.066391 0.75257105E+01 0.71942967E+02 1.664889 1.562744 -0.827848 2.500665 0.999746 3.136930 8.351602 0.526509 1.216912 -0.726072 0.018912 -0.002216 0.033363 0.038415 0.003309 0.010644 -0.007889 0.006281 0.033557 -0.015661 -0.002477 0.018137 1.709117 1.878199 0.102030 0.456967 1.456283 0.088463 1.792868 0.000344 41 H 5.815383 2.784254 16.457303 0.139467 1.098097 0.79122786E+01 0.76610509E+02 1.695147 1.601187 -0.908603 2.463587 0.999345 3.199444 8.579527 0.520602 1.215104 -0.726162 0.032098 0.021111 0.019584 0.043122 0.018092 0.007614 -0.000400 0.003919 -0.006970 -0.018872 -0.001799 0.020671 1.731217 1.932316 0.236061 0.428832 1.496610 0.122444 1.764726 0.000067 42 H 5.106289 3.646657 14.197559 0.141255 1.094904 0.78414194E+01 0.75826691E+02 1.698336 1.599224 -0.944919 2.446563 0.999173 3.196219 8.592292 0.517873 1.223081 -0.724279 0.023097 0.030212 -0.016259 0.041359 0.016036 0.002513 -0.006567 0.001026 -0.019895 -0.016890 -0.002776 0.019666 1.729489 1.578759 0.308965 -0.177781 1.865147 -0.395051 1.744560 -0.000103 43 H 3.947747 2.103544 19.704731 0.125911 1.102872 0.78680610E+01 0.77431855E+02 1.802804 1.667919 -1.235331 2.300942 0.995376 3.620271 10.368793 0.469397 1.325908 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0.82865637E+02 1.895075 1.761926 -1.572865 2.114872 0.990783 4.253220 12.941433 0.427963 1.417966 -0.676446 0.011057 -0.018157 -0.024847 0.032700 -0.001962 0.006830 0.012098 0.011806 -0.001599 -0.016957 0.004449 0.012508 1.975638 1.833980 -0.284531 -0.268742 1.843742 0.550681 2.249193 0.000031 47 H 9.393623 10.057097 18.946387 0.110057 1.052658 0.75384198E+01 0.73240879E+02 1.725765 1.615441 -1.183395 2.312759 0.995531 3.644112 10.297826 0.485623 1.298175 -0.703253 -0.020190 0.028047 -0.001130 0.034576 -0.004491 -0.010124 -0.005846 -0.006516 -0.008743 -0.015200 0.006866 0.008334 1.779081 1.801793 -0.504110 0.022944 2.107321 -0.193967 1.428128 0.000286 48 H 8.750033 8.347646 20.377456 0.127435 1.073306 0.77564440E+01 0.74439293E+02 1.640459 1.560294 -0.898678 2.463034 0.999135 3.191436 8.412776 0.542232 1.177013 -0.734817 -0.033087 0.003221 0.020980 0.039310 -0.008132 -0.011618 -0.001361 0.009547 -0.017590 -0.014880 -0.001805 0.016685 1.657770 1.937445 -0.055228 -0.375789 1.451015 -0.100589 1.584851 0.000407 49 H 4.790683 6.292722 19.414236 0.130753 1.040466 0.72787781E+01 0.68958805E+02 1.625988 1.524439 -0.891442 2.468981 0.999246 3.168209 8.378870 0.539986 1.197272 -0.729514 0.027437 -0.032380 0.006448 0.042928 -0.011295 -0.006150 -0.001823 0.004970 -0.029465 -0.014030 -0.002966 0.016996 1.672672 1.558119 -0.363102 -0.004157 2.092336 -0.192574 1.367561 -0.000015 50 H 5.434272 7.999614 17.983166 0.117585 1.095467 0.80325391E+01 0.77507040E+02 1.642536 1.572719 -0.855485 2.474568 0.999325 3.197196 8.359191 0.549714 1.154731 -0.740803 0.033353 -0.008060 -0.017523 0.038529 -0.009654 -0.011905 -0.007065 0.002387 -0.016233 -0.019685 0.005647 0.014038 1.650385 1.944666 -0.016227 -0.370035 1.492612 -0.035482 1.513877 0.000277 51 Pd 0.000000 0.000000 0.000000 0.340888 192.430632 0.40886467E+04 0.15398983E+06 25.620845 20.419467 1.316307 2.053620 0.998946 91.175248 248.023537 0.425259 0.382420 -1.188353 -0.000260 -0.000296 0.000253 0.000468 -0.189918 0.120153 0.133223 0.069811 0.212653 -0.312405 0.149644 0.162762 29.384415 33.322414 -10.480995 3.187604 22.550116 5.527856 32.280714 -0.026549 52 Pd 1.736012 -0.000002 15.289208 0.340284 192.349046 0.40872354E+04 0.15391893E+06 25.610808 20.413924 1.321846 2.055035 0.998992 91.174623 247.984020 0.425392 0.382344 -1.188447 0.000232 -0.000257 -0.000216 0.000408 0.190642 0.117971 -0.132752 0.069862 0.210897 -0.311505 0.149867 0.161639 29.370915 33.308213 10.477848 3.184664 22.543041 -5.524739 32.261490 -0.007376 53 C 7.281235 1.727364 2.495199 0.179950 36.805302 0.37986038E+03 0.86766414E+04 9.912972 6.688966 -0.117489 1.977486 0.999738 26.337077 75.836174 0.607090 0.441698 -1.043507 0.028062 -0.043229 -0.014495 0.053538 0.004328 0.003948 -0.003146 -0.000200 0.000419 -0.007648 0.003209 0.004439 12.727600 16.675173 -7.827974 2.979067 12.374511 0.301358 9.133115 0.001923 54 C 7.962326 1.914175 3.745856 -0.164660 31.188861 0.40349643E+03 0.93090079E+04 8.525869 6.661497 0.308610 2.072825 0.999806 28.995426 82.520479 0.643735 0.412416 -1.066991 -0.002070 -0.008069 0.013273 0.015671 0.029026 0.006278 -0.000217 -0.000042 0.085231 -0.043526 0.013610 0.029915 9.538843 10.214307 -3.832436 1.076860 9.683050 2.231412 8.719172 -0.000425 55 C 1.648928 1.049213 3.758087 -0.156491 31.824123 0.41548910E+03 0.96654162E+04 8.676155 6.782333 0.264601 2.058287 0.999808 29.222629 83.774736 0.634184 0.415174 -1.064191 -0.015845 -0.003146 0.002738 0.016385 0.033843 0.002149 0.002972 -0.007190 0.091713 -0.049320 0.017713 0.031607 9.756544 11.332826 -3.640237 2.181806 9.000481 1.165558 8.936325 -0.001534 56 C 1.659121 0.240551 2.547182 0.162083 38.667822 0.40006080E+03 0.92444745E+04 10.224855 6.862982 -0.021632 2.006284 0.999773 26.534860 76.505051 0.600370 0.441500 -1.045059 -0.043953 0.018068 -0.016215 0.050212 -0.006684 0.008566 0.002001 -0.005909 0.031537 -0.015271 0.001409 0.013861 13.173230 16.014507 -8.687284 -0.324115 14.206461 2.699835 9.298724 0.003869 57 C 6.168373 12.040369 2.183299 -0.017117 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-1.082078 -0.020746 -0.012715 -0.026235 0.035782 -0.008915 -0.001860 -0.004645 -0.003184 -0.017112 -0.010488 -0.001751 0.012239 12.469536 14.550396 1.748331 4.091853 8.592527 6.004395 14.265685 -0.003060 139 C 7.530356 1.297441 19.304154 -0.099029 35.474312 0.43173800E+03 0.10206109E+05 9.580991 7.062892 -0.175642 1.919155 0.999198 29.769481 87.871059 0.597985 0.433287 -1.046091 -0.026552 0.002149 -0.005029 0.027109 0.001344 -0.010313 -0.019590 0.001801 -0.052958 -0.030079 0.008117 0.021962 11.536233 12.980843 0.254232 2.519724 8.296758 5.481523 13.331097 -0.001012 140 C 6.639195 0.870078 18.356223 -0.161784 37.156828 0.46820368E+03 0.11296637E+05 9.855284 7.324474 -0.111241 1.931991 0.998169 30.828665 91.980914 0.590803 0.429684 -1.048106 0.015335 0.015881 0.025087 0.033418 -0.003777 -0.001746 0.005457 -0.027021 0.020305 -0.017455 0.002771 0.014683 11.881468 16.235326 -0.157992 2.800373 7.512454 4.000840 11.896623 -0.001531 141 C 8.104117 2.643505 21.365139 0.549961 24.560853 0.25654515E+03 0.53293630E+04 7.744612 5.629525 0.027956 2.059682 0.999639 22.508447 62.461982 0.636478 0.463245 -1.027839 0.032194 0.019405 0.027173 0.046383 -0.001511 -0.026119 -0.080588 -0.082919 0.015618 -0.075326 -0.030620 0.105947 9.579646 11.128950 1.484146 2.905837 6.964270 4.185753 10.645718 0.003635 142 C 11.116106 9.197253 18.322587 0.085066 37.803227 0.43981140E+03 0.10335213E+05 9.938081 7.077413 -0.320128 1.907668 0.998676 26.932252 76.565441 0.610294 0.427085 -1.061044 0.004272 0.012962 -0.006872 0.015281 0.022099 0.005654 -0.029384 -0.021502 0.031912 -0.039728 -0.000148 0.039876 12.547119 10.434600 1.204555 -3.210957 16.243969 -6.949068 10.962787 -0.000778 143 C 9.928921 9.302175 19.041180 -0.155357 35.332228 0.45054272E+03 0.10713666E+05 9.418433 7.124361 0.099454 2.001120 0.999291 30.020694 87.503516 0.609701 0.422462 -1.057751 -0.000264 -0.021175 0.023347 0.031520 -0.019132 0.003674 0.005142 -0.011689 -0.012916 -0.020147 -0.002158 0.022305 11.079033 10.142755 0.252697 -3.293696 12.944173 -5.398890 10.150171 -0.000962 144 C 9.541617 8.278551 19.897375 -0.105729 33.543664 0.41648389E+03 0.96907478E+04 9.051891 6.820985 0.029465 1.981644 0.999633 29.066475 83.235338 0.628376 0.418916 -1.062202 0.021152 0.012667 -0.010797 0.026915 0.000623 -0.010784 0.009132 0.031538 0.007898 -0.021297 -0.000017 0.021314 10.632388 8.499755 -0.527437 -2.121573 13.946030 -5.621499 9.451380 0.000313 145 C 10.343299 7.150007 20.038036 0.011749 36.630392 0.43505056E+03 0.10139726E+05 9.574788 6.915975 -0.021416 1.997807 0.999424 26.951339 74.949279 0.637414 0.412286 -1.076334 0.001230 0.021901 -0.013339 0.025673 0.010543 -0.002178 -0.002063 0.009682 -0.027624 -0.009662 -0.006881 0.016543 11.955068 8.906140 0.035577 -2.904835 15.619239 -7.072893 11.339825 0.019719 146 C 4.252474 7.045085 19.319443 -0.094467 33.073225 0.41435966E+03 0.96248016E+04 8.976817 6.814425 0.034522 1.986819 0.999662 28.785842 82.243703 0.627451 0.420254 -1.061818 0.006639 0.023550 0.001651 0.024524 -0.017469 0.013860 0.005489 0.004224 -0.013758 -0.024612 0.002645 0.021967 10.502801 8.669171 0.619579 -3.118158 13.419932 -5.128159 9.419299 0.001609 147 C 4.642689 8.071268 18.463248 -0.151736 34.356003 0.42973387E+03 0.10071488E+05 9.169806 6.907672 0.189085 2.029821 0.999750 29.507219 84.633900 0.627649 0.416385 -1.064462 -0.005809 -0.022345 0.025342 0.034282 -0.016161 -0.016433 0.001837 0.040175 -0.014063 -0.024380 -0.010367 0.034747 10.824345 8.506503 0.022877 -2.180588 15.197964 -5.397305 8.768569 0.000765 148 C 10.024148 6.054730 21.071586 0.536917 23.950817 0.27023849E+03 0.56839778E+04 7.594398 5.788062 -0.001542 2.042983 0.999501 22.949770 63.961941 0.626398 0.464890 -1.027525 0.003782 -0.033288 0.033155 0.047134 0.031592 0.041949 0.074154 -0.033119 0.076844 -0.061173 -0.048256 0.109429 8.954358 8.165697 -0.512079 -1.732897 10.326237 -4.262973 8.371140 0.002926 149 N 0.591190 0.726772 1.798011 -0.265062 45.601671 0.59601899E+03 0.15008980E+05 10.812111 8.008288 -0.348273 1.891079 0.998456 29.978748 86.282575 0.602788 0.403506 -1.083577 0.011543 0.010869 0.051760 0.054134 -0.041870 0.020134 0.018504 0.009276 -0.022503 -0.054246 0.008211 0.046035 13.168574 15.561629 -6.261934 1.708874 12.125618 2.106391 11.818474 -0.024479 150 N 5.161331 11.525998 -0.003058 -0.287153 47.458395 0.62766744E+03 0.15970008E+05 11.029783 8.169600 -0.275652 1.906215 0.999047 30.282106 86.863478 0.603709 0.398752 -1.089631 0.037131 -0.041125 0.006305 0.055764 -0.030082 0.038482 0.039679 0.006813 0.095030 -0.074779 0.014360 0.060419 13.231914 12.481302 -3.271758 3.380577 10.503210 3.514437 16.711229 -0.024214 151 N 8.419921 0.726771 13.491197 -0.265363 45.553866 0.59534848E+03 0.14986649E+05 10.801916 8.001904 -0.345002 1.892129 0.998444 29.958711 86.186170 0.603290 0.403317 -1.083792 -0.010991 0.010527 -0.051409 0.053615 0.042489 0.020480 -0.017846 0.007986 -0.020657 -0.054543 0.008205 0.046338 13.154823 15.544823 6.254674 1.707040 12.113382 -2.103488 11.806264 -0.007805 152 N 11.124870 11.525997 15.292266 -0.287485 47.424224 0.62721452E+03 0.15954838E+05 11.022947 8.165415 -0.272863 1.907434 0.999074 30.269647 86.804209 0.604029 0.398632 -1.089766 -0.037566 -0.040759 -0.006419 0.055800 0.030044 0.038078 -0.039595 0.007495 0.095446 -0.074527 0.014288 0.060239 13.222816 12.472785 3.269561 3.377393 10.496860 -3.512225 16.698802 -0.007604 153 N 13.793477 12.068516 28.780405 -0.265155 45.606615 0.59607603E+03 0.15010746E+05 10.812698 8.008522 -0.347913 1.891149 0.998459 29.980759 86.288757 0.602797 0.403491 -1.083589 -0.011794 -0.011022 -0.051636 0.054100 -0.041898 0.020135 0.018515 0.009377 -0.022492 -0.054277 0.008211 0.046067 13.169496 15.562377 -6.262663 1.708789 12.126818 2.107088 11.819294 -0.024425 154 N 5.751313 1.269293 0.003058 -0.287206 47.462409 0.62774653E+03 0.15972690E+05 11.030731 8.170406 -0.276760 1.905875 0.999042 30.284165 86.874155 0.603640 0.398781 -1.089600 -0.037235 0.040986 -0.006185 0.055719 -0.030138 0.038586 0.039723 0.006654 0.095144 -0.074909 0.014390 0.060519 13.232658 12.482304 -3.272451 3.380651 10.504174 3.513965 16.711495 -0.024105 155 N 5.964746 12.068517 17.087219 -0.265456 45.558507 0.59540227E+03 0.14988296E+05 10.802418 8.002088 -0.344614 1.892208 0.998447 29.960563 86.191473 0.603305 0.403299 -1.083808 0.011220 -0.010662 0.051294 0.053578 0.042508 0.020484 -0.017863 0.008075 -0.020657 -0.054572 0.008210 0.046362 13.155661 15.545505 6.255344 1.707007 12.114497 -2.104076 11.806980 -0.007765 156 N 3.259797 1.269291 15.286150 -0.287536 47.427184 0.62727886E+03 0.15957024E+05 11.023689 8.166098 -0.273837 1.907140 0.999070 30.271280 86.812877 0.603970 0.398657 -1.089738 0.037653 0.040638 0.006318 0.055760 0.030097 0.038174 -0.039637 0.007348 0.095561 -0.074648 0.014314 0.060334 13.223295 12.473538 3.270151 3.377385 10.497592 -3.511688 16.698753 -0.007413 157 O 6.672039 9.389184 8.323445 -0.442030 31.932069 0.46241916E+03 0.10695946E+05 8.034290 6.674257 0.495056 2.241963 0.996741 25.790450 66.308299 0.733029 0.361245 -1.138213 0.020563 0.003915 0.012575 0.024420 -0.013135 -0.015126 0.013485 -0.047912 0.055464 -0.038998 0.002983 0.036015 9.288454 7.641641 0.528043 -0.033985 8.126291 4.064435 12.097430 -0.078474 158 O 3.946982 10.438398 5.935271 -0.508155 31.297870 0.47288995E+03 0.10993029E+05 7.838174 6.689892 0.695921 2.282524 0.997676 26.774276 68.876898 0.742402 0.354903 -1.143941 -0.025499 0.002920 -0.006368 0.026444 0.008476 -0.012042 0.013450 0.080332 -0.072403 -0.041890 -0.012697 0.054587 8.672898 13.095870 0.394519 0.197202 5.943987 -1.536131 6.978838 0.008704 159 O 3.533790 6.630519 6.198245 -0.417383 24.550582 0.36748171E+03 0.80335586E+04 6.596658 5.883127 0.726826 2.312822 0.998858 25.195949 63.185535 0.793272 0.353193 -1.143489 -0.001127 -0.003349 -0.010193 0.010788 -0.018811 -0.003233 -0.027757 0.020838 -0.001357 -0.039131 0.009818 0.029314 6.957994 8.310877 -0.521182 -2.108016 5.961015 1.260126 6.602090 0.145003 160 O 5.640379 7.549221 5.913866 -0.477567 31.415578 0.47026922E+03 0.10899832E+05 7.850628 6.667309 0.656859 2.280185 0.997455 26.323780 67.272686 0.745499 0.354475 -1.146081 0.024312 -0.010404 -0.008497 0.027776 0.051980 0.027430 0.014198 0.004637 -0.076846 -0.045544 -0.028196 0.073740 8.792390 7.692724 2.904467 0.248171 11.310054 2.800236 7.374392 0.071320 161 O 9.614164 9.389184 6.965763 -0.442444 31.976668 0.46313707E+03 0.10717205E+05 8.042630 6.680315 0.494967 2.241905 0.996659 25.807709 66.377142 0.732518 0.361340 -1.138085 -0.019204 0.004790 -0.014626 0.024610 0.013387 -0.016510 -0.013523 -0.050891 0.060800 -0.041744 0.004042 0.037702 9.299094 7.650119 -0.530183 -0.031925 8.134964 -4.069992 12.112200 -0.062134 162 O 5.064119 10.438397 9.353937 -0.509190 31.321170 0.47338741E+03 0.11007921E+05 7.844392 6.695300 0.699759 2.283728 0.997677 26.776362 68.901575 0.741759 0.355103 -1.143734 0.023040 0.003496 0.007044 0.024345 -0.008356 -0.011842 -0.012822 0.077383 -0.071026 -0.040382 -0.012502 0.052884 8.679993 13.105179 -0.394101 0.198242 5.948928 1.538527 6.985873 -0.017636 163 O 5.477315 6.630519 9.090963 -0.417303 24.543517 0.36734043E+03 0.80295095E+04 6.594702 5.881379 0.726338 2.312730 0.998875 25.193588 63.170983 0.793533 0.353119 -1.143576 0.001022 -0.003184 0.009350 0.009930 0.018320 -0.002407 0.027852 0.021207 -0.003640 -0.038766 0.009208 0.029558 6.955986 8.308157 0.520810 -2.107240 5.959219 -1.259890 6.600583 0.147350 164 O 3.370725 7.549221 9.375342 -0.478169 31.419666 0.47034520E+03 0.10901838E+05 7.850534 6.667122 0.661790 2.281781 0.997482 26.329389 67.283828 0.745644 0.354398 -1.146164 -0.025231 -0.009954 0.007627 0.028176 -0.051332 0.026665 -0.013599 0.004137 -0.076710 -0.044930 -0.027650 0.072580 8.792567 7.692219 -2.904736 0.248734 11.310389 -2.800750 7.375094 0.079385 165 O 7.712628 3.406104 22.254971 -0.435846 31.756762 0.45936256E+03 0.10607263E+05 8.005658 6.652659 0.492385 2.242671 0.996727 25.709091 66.035407 0.734162 0.361299 -1.138211 -0.021008 -0.002762 -0.013478 0.025113 -0.013957 -0.014683 0.013747 -0.045340 0.052458 -0.037535 0.001858 0.035678 9.253197 7.609705 0.525199 -0.034954 8.099743 4.046987 12.050144 -0.117686 166 O 10.437685 2.356890 24.643145 -0.501389 31.110536 0.46945660E+03 0.10893444E+05 7.809852 6.667952 0.692188 2.283200 0.997633 26.676452 68.564932 0.743217 0.355157 -1.143726 0.025742 -0.003237 0.008079 0.027174 0.008858 -0.012494 0.010751 0.077569 -0.070248 -0.038635 -0.014536 0.053171 8.639546 13.043516 0.393363 0.195744 5.924078 -1.527330 6.951046 -0.087606 167 O 10.850877 6.164769 24.380171 -0.425923 24.751083 0.37125395E+03 0.81369332E+04 6.630880 5.911866 0.729524 2.311569 0.998859 25.315915 63.572214 0.791602 0.353028 -1.143600 0.001479 0.005288 0.009991 0.011400 -0.018592 -0.002366 -0.031973 0.025517 0.000427 -0.043572 0.011184 0.032389 6.995663 8.353957 -0.525293 -2.121461 5.993486 1.271470 6.639548 0.055079 168 O 8.744288 5.246067 24.664550 -0.480138 31.518763 0.47214278E+03 0.10954070E+05 7.866031 6.679195 0.659010 2.279712 0.997498 26.374462 67.434080 0.745071 0.354329 -1.146207 -0.023894 0.012606 0.008429 0.028300 0.051041 0.026441 0.013681 0.006442 -0.076654 -0.044285 -0.028063 0.072348 8.810496 7.708461 2.911604 0.247694 11.333094 2.806857 7.389933 -0.006989 169 O 4.770503 3.406104 23.612653 -0.433932 31.731986 0.45884947E+03 0.10592861E+05 8.003061 6.650319 0.491030 2.242776 0.996640 25.693049 65.994518 0.734035 0.361448 -1.138050 0.020106 -0.003811 0.015649 0.025761 0.014303 -0.015847 -0.013966 -0.046058 0.055736 -0.038905 0.001996 0.036909 9.250400 7.606807 -0.525534 -0.034130 8.097458 -4.045809 12.046936 -0.117358 170 O 9.320548 2.356891 21.224479 -0.503100 31.157298 0.47037923E+03 0.10920518E+05 7.819021 6.675573 0.696693 2.284379 0.997642 26.692741 68.630877 0.742593 0.355271 -1.143603 -0.023363 -0.003437 -0.008432 0.025075 -0.008550 -0.012048 -0.010667 0.075236 -0.068930 -0.037720 -0.013942 0.051662 8.650086 13.058313 -0.393345 0.196418 5.931243 1.530658 6.960703 -0.088605 171 O 8.907352 6.164769 21.487453 -0.425322 24.732570 0.37089783E+03 0.81269737E+04 6.627008 5.908520 0.729083 2.311632 0.998875 25.306216 63.534226 0.791949 0.352967 -1.143678 -0.001266 0.004996 -0.009229 0.010570 0.018015 -0.001489 0.031738 0.025436 -0.002112 -0.042833 0.010454 0.032379 6.991549 8.348918 0.524770 -2.119967 5.989941 -1.270609 6.635787 0.065349 172 O 11.013942 5.246067 21.203074 -0.481366 31.536041 0.47247273E+03 0.10963478E+05 7.868115 6.680812 0.664017 2.281218 0.997523 26.386421 67.466806 0.745112 0.354253 -1.146285 0.024944 0.012157 -0.007705 0.028799 -0.050486 0.025742 -0.012765 0.006260 -0.076551 -0.043929 -0.027282 0.071211 8.813168 7.710000 -2.912513 0.248073 11.336961 -2.808334 7.392543 -0.002444 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.331310 The total net atomic charge of the unit cell is 0.000003 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= 103882 The rms potential error without charges in kcal/mol is= 7.43281 The rms potential error with partial charges in kcal/mol is= 1.39062 The RRMSE value at monopole order= 0.18709 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39891 The RRMSE value at monopole order with cloud penetration is= 0.18821 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46401 The RRMSE value at dipole order= 0.06243 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45670 The RRMSE value at dipole order with cloud penetration= 0.06144 ****************************************************** 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.