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2.330983 -0.412125 N 10.142088 11.000802 2.735523 -0.334400 N -5.010058 -3.825015 25.598566 -0.206359 N 6.540613 11.657925 0.112298 -0.153472 N 21.048438 -0.022271 11.926301 -0.421714 N 21.788504 -2.077068 12.414796 -0.356718 N 19.223594 3.756820 11.037811 -0.412123 N 17.906533 5.510599 10.633271 -0.334411 N 19.894694 1.719804 14.507815 -0.206371 N 19.726589 2.334180 13.256496 -0.153501 N 2.732200 6.362342 3.830159 -0.421695 N 3.853018 7.101321 5.620776 -0.356725 N 0.833529 5.216120 0.158287 -0.412120 N -10.799889 -10.535275 24.807935 -0.334454 N 4.403342 4.254419 1.882326 -0.206354 N 3.148057 4.646511 1.390355 -0.153507 N 16.003267 -3.021677 9.538634 -0.421665 N 16.326358 -1.718668 7.748018 -0.356733 N 15.555529 -5.193764 13.210507 -0.412121 N 15.498124 -5.975622 15.298445 -0.334407 N 13.458880 -2.148704 11.486467 -0.206354 N 14.246978 -3.201494 11.978439 -0.153490 N -5.827623 8.687280 19.351329 -0.421695 N -5.504507 9.586497 21.375097 -0.356725 N -6.275409 6.593388 15.634269 -0.412120 N -6.332842 5.176113 13.913171 -0.334453 N -8.372035 6.563937 19.133417 -0.206354 N -7.583944 6.664266 17.975680 -0.153507 N -8.183232 24.375622 3.594869 -0.421665 N -7.062438 22.455427 3.339525 -0.356733 N -10.081854 28.128641 4.438172 -0.412121 N 0.115518 -0.779513 5.209551 -0.334407 N -6.512064 27.116430 2.743276 -0.206354 N -7.767342 27.346445 3.328830 -0.153490 N -0.782483 5.119833 20.755052 -0.421708 N -0.042423 5.724168 18.731284 -0.356705 N -2.607316 3.999769 24.472111 -0.412125 N -3.924371 3.473234 26.193210 -0.334400 N -1.936262 2.013165 20.972963 -0.206359 N -2.104350 2.789651 22.130701 -0.153472 N -7.037067 23.565244 9.773925 -0.421714 N -9.221037 23.981888 10.029269 -0.356717 N -2.865825 23.026181 8.930621 -0.412123 N -0.773329 23.004408 8.159242 -0.334412 N 5.905338 -4.819290 10.625517 -0.206371 N -4.374769 24.947619 10.039964 -0.153501 N 13.647839 15.572895 19.312559 -0.421714 N 14.768636 16.754110 17.777287 -0.356717 N 11.749205 12.966098 22.141128 -0.412123 N 11.031186 11.315292 23.457687 -0.334411 N -17.427482 14.940010 22.111984 -0.206371 N 14.063732 14.317904 22.018403 -0.153501 N 5.087857 -5.665099 24.585211 -0.421708 N 5.410946 -7.867325 24.352059 -0.356705 N 4.640120 -1.399120 24.630398 -0.412125 N 4.582710 0.800013 24.263558 -0.334400 N 2.543447 -4.414729 22.855289 -0.206359 N 3.331554 -3.462268 23.521055 -0.153472 N 14.793922 10.626887 15.521169 -0.421665 N 12.609948 10.197435 15.754321 -0.356733 N 18.965174 11.626732 15.475983 -0.412122 N -11.688819 12.305649 15.842822 -0.334406 N 16.820934 8.644809 17.251091 -0.206354 N 17.456216 9.705316 16.585325 -0.153490 N 10.132978 -5.097058 20.793821 -0.421695 N 10.873065 -3.646595 22.329094 -0.356725 N 8.308095 -7.756086 17.965252 -0.412120 N 6.991018 -8.983329 16.648693 -0.334454 N 8.979196 -3.732465 17.994396 -0.206354 N 8.811093 -5.123326 18.087978 -0.153507 N 15.590767 15.414625 14.811286 -0.421708 N 16.330827 13.359819 14.322791 -0.356705 N 13.765934 19.193733 15.699776 -0.412125 N 12.448879 20.947520 16.104316 -0.334400 N 14.436988 17.156651 12.229772 -0.206359 N 14.268900 17.771051 13.481091 -0.153472 N 9.336183 -3.317917 25.295094 -0.421714 N 7.152213 -3.305099 25.783590 -0.356718 N 13.507425 -3.778716 24.406604 -0.412123 N 15.599921 -4.435867 24.002064 -0.334411 N 22.278588 11.611624 1.139021 -0.206371 N 11.998481 -3.778695 26.625289 -0.153501 N 10.545627 12.415264 17.198953 -0.421695 N 10.868743 13.718307 18.989569 -0.356725 N 10.097841 10.243108 13.527080 -0.412120 N 10.040408 9.461210 11.439142 -0.334454 N 8.001215 13.288201 15.251120 -0.206354 N 8.789306 12.235401 14.759148 -0.153507 N 8.190018 -9.074348 22.907428 -0.421665 N 9.310812 -8.335401 21.116811 -0.356733 N 6.291396 -10.220500 26.579300 -0.412122 N 16.488768 4.901378 1.929652 -0.334406 N 9.861186 -11.182234 24.855261 -0.206354 N 8.605908 -10.790133 25.347232 -0.153490 N -6.240272 20.556563 5.982535 -0.421695 N -5.500185 21.160935 8.006303 -0.356725 N -8.065155 19.436429 2.265476 -0.412120 N 23.364268 18.909861 0.544377 -0.334454 N -7.394054 17.449891 5.764624 -0.206354 N -7.562157 18.226355 4.606886 -0.153507 N -1.579328 8.128443 16.963662 -0.421665 N -3.763302 8.545082 16.708318 -0.356733 N 2.591924 7.589396 17.806966 -0.412121 N 4.684431 7.567637 18.578345 -0.334407 N 0.447684 10.617630 16.112070 -0.206354 N 1.082966 9.510812 16.697623 -0.153490 N -11.285393 24.124037 7.386258 -0.421708 N -10.962304 25.023215 5.362490 -0.356705 N -11.733130 22.030215 11.103318 -0.412125 N -11.790540 20.612972 12.824416 -0.334400 N 18.916697 22.000697 7.604170 -0.206359 N -13.041696 22.101048 8.761907 -0.153472 N -2.725411 8.938937 23.142718 -0.421701 N -1.604614 7.018747 23.398062 -0.356716 N -4.624045 12.691941 22.299415 -0.412123 N -5.342064 14.657510 21.528036 -0.334412 N -1.054232 11.679761 23.994311 -0.206371 N -2.309518 11.909765 23.408757 -0.153501 N 4.675188 10.339671 5.943766 -0.421714 N 5.415254 11.790105 4.408493 -0.356717 N 2.850344 7.680697 8.772335 -0.412123 N 1.533283 6.453478 10.088894 -0.334412 N 3.521444 11.704316 8.743191 -0.206371 N 3.353339 10.313454 8.649609 -0.153501 N 20.251583 -4.810023 11.216418 -0.421708 N 18.067607 -5.239479 10.983266 -0.356705 N 24.422837 -3.810176 11.261604 -0.412125 N 26.515338 -3.131266 10.894765 -0.334400 N 11.363192 24.081605 9.486496 -0.206359 N 22.913863 -5.731614 10.152262 -0.153472 N -0.369983 9.771558 2.152376 -0.421665 N -0.046892 7.569337 2.385528 -0.356733 N -0.817721 14.037537 2.107189 -0.412121 N -0.875126 16.236677 2.474029 -0.334406 N -2.914370 11.021961 3.882298 -0.206354 N -2.126272 11.974410 3.216532 -0.153490 N 19.105450 0.135914 7.425028 -0.421695 N 20.226268 1.317158 8.960300 -0.356725 N 17.206779 -2.470936 4.596459 -0.412120 N 5.573361 26.751971 3.279900 -0.334453 N 20.776592 -0.497024 4.625603 -0.206354 N 19.521307 -1.119129 4.719184 -0.153507 N 7.037405 3.318393 25.295094 -0.421708 N 9.221381 3.305585 25.783590 -0.356705 N 2.866151 3.779176 24.406604 -0.412125 N 0.773650 4.436319 24.002064 -0.334400 N 15.925796 19.262136 1.139021 -0.206359 N 4.375125 3.779196 26.625289 -0.153472 N -10.132700 15.459392 14.811286 -0.421714 N -10.872766 17.514189 14.322791 -0.356718 N -8.307856 11.680301 15.699776 -0.412123 N -6.990795 9.926522 16.104316 -0.334412 N -8.978956 13.717317 12.229772 -0.206371 N -8.810851 13.102941 13.481091 -0.153501 N 8.183538 9.074779 22.907428 -0.421695 N 7.062720 8.335800 21.116811 -0.356725 N 10.082209 10.221001 26.579300 -0.412120 N 21.715627 25.972396 1.929652 -0.334454 N 6.512396 11.182702 24.855261 -0.206354 N 7.767681 10.790610 25.347232 -0.153507 N -5.087529 18.458798 17.198953 -0.421665 N -5.410620 17.155789 18.989569 -0.356733 N -4.639791 20.630885 13.527080 -0.412121 N -4.582386 21.412743 11.439142 -0.334407 N -2.543142 17.585825 15.251120 -0.206354 N -3.331240 18.638615 14.759148 -0.153490 N 16.743361 6.749841 7.386258 -0.421695 N 16.420245 5.850624 5.362490 -0.356725 N 17.191147 8.843733 11.103318 -0.412120 N 17.248580 10.261008 12.824416 -0.334453 N 19.287773 8.873184 7.604170 -0.206354 N 18.499682 8.772855 8.761907 -0.153507 N 19.098970 -8.938501 23.142718 -0.421665 N 17.978176 -7.018306 23.398062 -0.356733 N 20.997592 -12.691520 22.299415 -0.412121 N 10.800220 16.216634 21.528036 -0.334406 N 17.427802 -11.679309 23.994311 -0.206354 N 18.683080 -11.909324 23.408757 -0.153490 N 11.698221 10.317288 5.982535 -0.421708 N 10.958161 9.712953 8.006303 -0.356705 N 13.523054 11.437352 2.265476 -0.412125 N 14.840109 11.963887 0.544377 -0.334400 N 12.852000 13.423956 5.764624 -0.206359 N 13.020088 12.647470 4.606886 -0.153472 N 17.952805 -8.128123 16.963662 -0.421714 N 20.136775 -8.544767 16.708318 -0.356717 N 13.781563 -7.589060 17.806966 -0.412123 N 11.689067 -7.567287 18.578345 -0.334411 N 5.010400 20.256411 16.112070 -0.206371 N 15.290507 -9.510498 16.697623 -0.153501 N -2.732101 -0.135774 7.425028 -0.421714 N -3.852898 -1.316989 8.960300 -0.356718 N -0.833467 2.471023 4.596459 -0.412123 N -0.115448 4.121829 3.279900 -0.334411 N 28.343220 0.497111 4.625603 -0.206371 N -3.147994 1.119217 4.719184 -0.153501 N 5.827881 21.102220 2.152376 -0.421708 N 5.504792 23.304446 2.385528 -0.356705 N 6.275618 16.836241 2.107189 -0.412125 N 6.333028 14.637108 2.474029 -0.334400 N 8.372291 19.851850 3.882298 -0.206359 N 7.584184 18.899389 3.216532 -0.153472 N -3.878184 4.810234 11.216418 -0.421665 N -1.694210 5.239686 10.983266 -0.356733 N -8.049436 3.810389 11.261604 -0.412122 N 22.604557 3.131472 10.894765 -0.334406 N -5.905196 6.792312 9.486496 -0.206354 N -6.540478 5.731805 10.152262 -0.153490 N 0.782760 20.534179 5.943766 -0.421695 N 0.042673 19.083716 4.408493 -0.356725 N 2.607643 23.193207 8.772335 -0.412120 N 3.924720 24.420450 10.088894 -0.334454 N 1.936542 19.169586 8.743191 -0.206354 N 2.104645 20.560447 8.649609 -0.153507 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 -4.318870 -2.038952 11.052516 0.696117 198.075728 0.50295809E+04 0.19742437E+06 24.834841 21.343106 1.357155 2.093854 0.996302 82.748175 222.100965 0.459433 0.339637 -1.236968 -0.001202 0.003917 0.000293 0.004108 0.022374 -0.022981 0.009676 0.052456 -0.106482 -0.048057 -0.007956 0.056014 29.809322 31.598040 -1.358572 -5.523149 35.240633 -1.182527 22.589295 0.000000 2 Cd -0.482706 18.403703 2.316277 0.696148 198.033973 0.50283134E+04 0.19735916E+06 24.829545 21.338893 1.357225 2.093880 0.996304 82.744085 222.070181 0.459535 0.339588 -1.237031 0.004079 0.000193 -0.000284 0.004093 0.000938 -0.016362 0.018907 -0.068903 -0.106370 -0.047828 -0.008338 0.056166 29.802914 35.682792 0.087902 -0.724831 31.142803 5.599977 22.583148 0.000000 3 Cd 0.509737 4.732739 11.019629 0.696136 198.080884 0.50298746E+04 0.19743860E+06 24.835040 21.343561 1.357160 2.093855 0.996305 82.747993 222.101320 0.459434 0.339631 -1.236974 -0.001199 -0.002231 -0.003211 0.004090 0.033064 -0.038247 -0.011975 -0.011310 0.017554 -0.048182 -0.007784 0.055966 29.809460 29.893729 6.173173 -1.870487 25.441325 3.979046 34.093327 -0.000000 4 Cd 4.292197 25.213369 2.349164 0.696130 198.096456 0.50303344E+04 0.19746322E+06 24.837532 21.345560 1.357267 2.093886 0.996305 82.749840 222.117536 0.459375 0.339664 -1.236932 -0.001678 -0.001852 0.003218 0.004075 0.029292 -0.001113 0.040580 -0.032708 0.017511 -0.048290 -0.008259 0.056550 29.812366 22.059325 3.403034 -4.375995 33.281034 0.436912 34.096738 -0.000000 5 Cd 17.512199 -4.845417 22.977213 0.696135 198.080936 0.50298752E+04 0.19743863E+06 24.835046 21.343563 1.357161 2.093855 0.996305 82.748006 222.101372 0.459434 0.339631 -1.236974 -0.001171 -0.001686 -0.003537 0.004090 -0.031071 -0.007541 0.007422 0.081103 -0.020582 -0.048181 -0.007784 0.055966 29.809469 31.599206 -4.103462 3.937654 26.779026 6.070646 31.050174 -0.000000 6 Cd 10.432804 8.241063 9.641306 0.696130 198.096420 0.50303365E+04 0.19746332E+06 24.837529 21.345567 1.357267 2.093886 0.996305 82.749846 222.117565 0.459375 0.339664 -1.236932 0.004060 -0.000344 0.000005 0.004075 -0.014697 0.007758 0.029059 0.013296 0.140036 -0.048290 -0.008259 0.056550 29.812346 35.693044 -0.671038 0.285895 19.880675 0.906291 33.863319 0.000000 7 Cd 22.340727 -8.259798 17.129168 0.696117 198.075749 0.50295803E+04 0.19742434E+06 24.834842 21.343105 1.357155 2.093854 0.996302 82.748174 222.100961 0.459433 0.339637 -1.236968 -0.001207 -0.001702 0.003539 0.004108 -0.049667 -0.009095 0.005149 -0.023994 -0.020563 -0.048057 -0.007956 0.056014 29.809324 29.891329 -4.707329 -4.409618 28.482810 -5.735997 31.053835 0.000000 8 Cd 15.207627 4.864656 3.727487 0.696147 198.034114 0.50283182E+04 0.19735940E+06 24.829558 21.338903 1.357226 2.093880 0.996304 82.744116 222.070296 0.459535 0.339588 -1.237031 -0.001682 0.003731 0.000025 0.004093 -0.015533 -0.024408 -0.016445 0.008136 0.139936 -0.047828 -0.008339 0.056167 29.802931 22.052071 -5.490802 -0.759064 33.504066 -0.572011 33.852657 0.000000 9 Cd 6.596720 6.884872 19.445445 0.696148 198.033960 0.50283130E+04 0.19735914E+06 24.829544 21.338892 1.357225 2.093880 0.996304 82.744083 222.070175 0.459535 0.339588 -1.237031 -0.001178 -0.002201 0.003244 0.004093 0.008969 0.031024 -0.016244 0.064745 -0.069372 -0.047828 -0.008338 0.056166 29.802915 31.591992 5.460819 1.584203 24.720940 -4.886108 33.095813 0.000000 10 Cd -11.398118 19.666093 14.780003 0.696117 198.075735 0.50295810E+04 0.19742438E+06 24.834841 21.343106 1.357155 2.093854 0.996302 82.748175 222.100963 0.459433 0.339637 -1.236968 0.004094 0.000167 0.000296 0.004108 0.014076 0.009185 -0.047198 -0.019118 0.042941 -0.048057 -0.007957 0.056014 29.809322 35.689813 0.584814 0.439339 29.580059 -6.507174 24.158094 0.000000 11 Cd 11.425327 3.527563 25.326377 0.696129 198.096509 0.50303413E+04 0.19746356E+06 24.837538 21.345579 1.357266 2.093886 0.996305 82.749863 222.117644 0.459375 0.339664 -1.236932 -0.001188 0.003887 -0.000295 0.004075 0.016925 0.047948 0.007565 -0.002876 0.043031 -0.048291 -0.008258 0.056550 29.812353 29.895314 -1.466678 6.281658 35.380645 1.756099 24.161100 0.000000 12 Cd -6.623216 16.232834 20.660936 0.696135 198.080940 0.50298762E+04 0.19743868E+06 24.835047 21.343565 1.357161 2.093855 0.996305 82.748006 222.101376 0.459434 0.339631 -1.236974 -0.001703 -0.001844 -0.003229 0.004090 -0.013372 0.026079 -0.023320 -0.061747 -0.069386 -0.048181 -0.007784 0.055966 29.809469 22.055986 2.087820 5.133817 34.268375 0.134006 33.104045 0.000000 13 Cd 5.940606 12.470079 2.316277 0.696117 198.075733 0.50295803E+04 0.19742434E+06 24.834841 21.343105 1.357155 2.093854 0.996302 82.748174 222.100961 0.459433 0.339637 -1.236968 -0.004094 -0.000172 -0.000293 0.004108 0.000917 0.016783 -0.018442 -0.068926 -0.106482 -0.048057 -0.007957 0.056014 29.809322 35.689821 0.088077 0.726134 31.148846 -5.601443 22.589298 -0.000000 14 Cd 20.692268 2.039160 11.052516 0.696148 198.034001 0.50283133E+04 0.19735916E+06 24.829548 21.338892 1.357225 2.093880 0.996304 82.744084 222.070174 0.459535 0.339588 -1.237031 0.001178 -0.003910 0.000284 0.004093 0.022383 0.023280 -0.009124 0.052412 -0.106370 -0.047828 -0.008338 0.056166 29.802923 31.592009 -1.358388 5.521332 35.233615 1.183266 22.583145 0.000000 15 Cd 1.165704 5.660413 2.349164 0.696135 198.080925 0.50298756E+04 0.19743865E+06 24.835045 21.343563 1.357161 2.093855 0.996305 82.748006 222.101369 0.459434 0.339631 -1.236974 0.001703 0.001874 0.003211 0.004090 0.029271 0.001459 -0.040051 -0.032767 0.017554 -0.048181 -0.007784 0.055966 29.809465 22.055980 3.402136 4.374980 33.279059 -0.437153 34.093358 0.000000 16 Cd 15.863661 -4.732531 11.019629 0.696130 198.096472 0.50303400E+04 0.19746350E+06 24.837534 21.345576 1.357266 2.093886 0.996305 82.749857 222.117618 0.459375 0.339664 -1.236932 0.001188 0.002199 -0.003219 0.004075 0.033062 0.038631 0.012476 -0.011383 0.017510 -0.048291 -0.008258 0.056550 29.812348 29.895302 6.173428 1.870583 25.445089 -3.980081 34.096654 -0.000000 17 Cd -5.967249 8.260121 17.129168 0.696135 198.080886 0.50298757E+04 0.19743865E+06 24.835041 21.343563 1.357160 2.093855 0.996305 82.747995 222.101326 0.459434 0.339631 -1.236974 0.001200 0.001666 0.003537 0.004090 -0.049655 0.009511 -0.004636 -0.024022 -0.020582 -0.048182 -0.007784 0.055966 29.809458 29.893725 -4.706429 4.410920 28.484474 5.735978 31.050175 -0.000000 18 Cd -9.749709 26.009153 3.727487 0.696130 198.096413 0.50303361E+04 0.19746330E+06 24.837529 21.345566 1.357267 2.093886 0.996305 82.749841 222.117550 0.459375 0.339664 -1.236932 0.001678 -0.003713 -0.000005 0.004075 -0.015610 0.024811 0.017001 0.008134 0.140036 -0.048290 -0.008259 0.056550 29.812348 22.059331 -5.491211 0.759186 33.514369 0.571638 33.863342 -0.000000 19 Cd -1.138642 4.845850 22.977213 0.696117 198.075721 0.50295795E+04 0.19742430E+06 24.834840 21.343103 1.357155 2.093854 0.996302 82.748171 222.100950 0.459433 0.339637 -1.236968 0.001202 0.001705 -0.003539 0.004108 -0.031090 0.007886 -0.006858 0.081096 -0.020564 -0.048057 -0.007957 0.056014 29.809323 31.598036 -4.103938 -3.938095 26.776115 -6.069412 31.053817 0.000000 20 Cd -4.974806 22.632856 9.641306 0.696148 198.034100 0.50283177E+04 0.19735937E+06 24.829554 21.338900 1.357224 2.093879 0.996304 82.744080 222.070160 0.459535 0.339588 -1.237032 -0.004079 0.000342 -0.000025 0.004093 -0.014639 -0.007368 -0.028493 0.013199 0.139936 -0.047828 -0.008338 0.056166 29.802924 35.682806 -0.671674 -0.286287 19.873323 -0.906312 33.852644 0.000000 21 Cd 12.081361 14.641293 20.660936 0.696148 198.033957 0.50283137E+04 0.19735917E+06 24.829544 21.338893 1.357225 2.093880 0.996304 82.744083 222.070176 0.459535 0.339588 -1.237031 0.001682 0.001844 -0.003244 0.004093 -0.013371 -0.025657 0.023835 -0.061633 -0.069372 -0.047828 -0.008338 0.056166 29.802911 22.052058 2.087993 -5.134724 34.260861 -0.135102 33.095815 -0.000000 22 Cd 4.948261 -3.527086 25.326377 0.696117 198.075736 0.50295799E+04 0.19742432E+06 24.834841 21.343104 1.357155 2.093854 0.996302 82.748174 222.100961 0.459433 0.339637 -1.236968 0.001207 -0.003916 -0.000296 0.004108 0.016956 -0.047560 -0.007072 -0.002825 0.042941 -0.048057 -0.007956 0.056014 29.809323 29.891329 -1.465233 -6.281467 35.378558 -1.754816 24.158081 0.000000 23 Cd 16.856184 11.207924 14.780003 0.696130 198.096495 0.50303350E+04 0.19746325E+06 24.837535 21.345561 1.357267 2.093886 0.996305 82.749846 222.117559 0.459375 0.339664 -1.236932 -0.004060 -0.000176 0.000295 0.004075 0.014067 -0.008849 0.047727 -0.019039 0.043034 -0.048290 -0.008259 0.056550 29.812370 35.693105 0.583120 -0.438179 29.582906 6.507774 24.161100 0.000000 24 Cd 9.776789 -6.884506 19.445445 0.696135 198.080890 0.50298751E+04 0.19743862E+06 24.835041 21.343562 1.357160 2.093855 0.996305 82.747995 222.101326 0.459434 0.339631 -1.236974 0.001170 0.002221 0.003229 0.004090 0.009005 -0.030679 0.016814 0.064835 -0.069387 -0.048182 -0.007784 0.055966 29.809461 31.599199 5.461825 -1.584941 24.725149 4.884859 33.104034 -0.000000 25 Cd 15.234608 17.476073 15.685071 0.696117 198.075717 0.50295805E+04 0.19742435E+06 24.834840 21.343106 1.357155 2.093854 0.996302 82.748172 222.100955 0.459433 0.339637 -1.236968 0.001202 -0.003917 -0.000293 0.004108 0.022374 -0.022981 0.009676 0.052456 -0.106482 -0.048057 -0.007956 0.056014 29.809322 31.598039 -1.358572 -5.523149 35.240632 -1.182527 22.589294 -0.000000 26 Cd 11.398444 -2.966582 24.421310 0.696148 198.033952 0.50283128E+04 0.19735913E+06 24.829543 21.338891 1.357225 2.093880 0.996304 82.744081 222.070164 0.459535 0.339588 -1.237031 -0.004079 -0.000193 0.000284 0.004093 0.000938 -0.016362 0.018907 -0.068903 -0.106370 -0.047828 -0.008338 0.056166 29.802912 35.682790 0.087901 -0.724832 31.142800 5.599977 22.583147 -0.000000 27 Cd 10.406001 10.704382 15.717958 0.696135 198.080910 0.50298754E+04 0.19743864E+06 24.835042 21.343562 1.357160 2.093855 0.996305 82.747999 222.101341 0.459434 0.339631 -1.236974 0.001199 0.002231 0.003211 0.004090 0.033064 -0.038247 -0.011975 -0.011310 0.017554 -0.048182 -0.007784 0.055966 29.809463 29.893731 6.173174 -1.870487 25.441327 3.979046 34.093331 0.000000 28 Cd 6.623541 -9.776248 24.388423 0.696130 198.096462 0.50303346E+04 0.19746323E+06 24.837532 21.345560 1.357267 2.093886 0.996305 82.749841 222.117539 0.459375 0.339664 -1.236932 0.001678 0.001852 -0.003218 0.004075 0.029292 -0.001113 0.040580 -0.032708 0.017511 -0.048290 -0.008259 0.056550 29.812367 22.059325 3.403035 -4.375995 33.281035 0.436912 34.096740 -0.000000 29 Cd -6.596461 20.282538 3.760374 0.696135 198.080957 0.50298759E+04 0.19743867E+06 24.835047 21.343564 1.357161 2.093855 0.996305 82.748011 222.101390 0.459434 0.339631 -1.236974 0.001171 0.001686 0.003537 0.004090 -0.031071 -0.007541 0.007422 0.081103 -0.020582 -0.048181 -0.007784 0.055966 29.809470 31.599207 -4.103462 3.937654 26.779028 6.070646 31.050177 0.000000 30 Cd 0.482934 7.196058 17.096281 0.696130 198.096414 0.50303363E+04 0.19746331E+06 24.837529 21.345566 1.357267 2.093886 0.996305 82.749845 222.117560 0.459375 0.339664 -1.236932 -0.004060 0.000344 -0.000005 0.004075 -0.014697 0.007758 0.029059 0.013296 0.140036 -0.048290 -0.008259 0.056550 29.812346 35.693043 -0.671038 0.285895 19.880675 0.906292 33.863319 -0.000000 31 Cd -11.424989 23.696919 9.608419 0.696117 198.075744 0.50295801E+04 0.19742433E+06 24.834842 21.343105 1.357155 2.093854 0.996302 82.748173 222.100957 0.459433 0.339637 -1.236968 0.001207 0.001702 -0.003539 0.004108 -0.049667 -0.009095 0.005149 -0.023994 -0.020564 -0.048057 -0.007956 0.056014 29.809324 29.891329 -4.707329 -4.409618 28.482809 -5.735997 31.053833 0.000000 32 Cd -4.291889 10.572465 23.010100 0.696147 198.034100 0.50283178E+04 0.19735938E+06 24.829556 21.338902 1.357226 2.093880 0.996304 82.744114 222.070287 0.459535 0.339588 -1.237031 0.001682 -0.003731 -0.000025 0.004093 -0.015533 -0.024408 -0.016445 0.008136 0.139936 -0.047828 -0.008339 0.056167 29.802929 22.052070 -5.490801 -0.759064 33.504063 -0.572011 33.852655 0.000000 33 Cd 4.319018 8.552249 7.292142 0.696148 198.033946 0.50283126E+04 0.19735912E+06 24.829543 21.338891 1.357225 2.093880 0.996304 82.744081 222.070164 0.459535 0.339588 -1.237031 0.001178 0.002201 -0.003244 0.004093 0.008969 0.031024 -0.016244 0.064745 -0.069372 -0.047828 -0.008338 0.056166 29.802913 31.591990 5.460819 1.584203 24.720938 -4.886107 33.095810 -0.000000 34 Cd 22.313856 -4.228972 11.957584 0.696117 198.075719 0.50295805E+04 0.19742435E+06 24.834840 21.343106 1.357155 2.093854 0.996302 82.748171 222.100950 0.459433 0.339637 -1.236968 -0.004094 -0.000167 -0.000296 0.004108 0.014076 0.009185 -0.047198 -0.019118 0.042941 -0.048057 -0.007957 0.056014 29.809321 35.689811 0.584814 0.439339 29.580059 -6.507173 24.158093 0.000000 35 Cd -0.509589 11.909558 1.411210 0.696130 198.096493 0.50303408E+04 0.19746353E+06 24.837537 21.345578 1.357266 2.093886 0.996305 82.749859 222.117630 0.459375 0.339664 -1.236932 0.001188 -0.003887 0.000295 0.004075 0.016925 0.047948 0.007565 -0.002876 0.043031 -0.048291 -0.008258 0.056550 29.812352 29.895313 -1.466679 6.281657 35.380643 1.756099 24.161099 0.000000 36 Cd 17.538954 -0.795713 6.076651 0.696135 198.080949 0.50298764E+04 0.19743869E+06 24.835048 21.343566 1.357161 2.093855 0.996305 82.748007 222.101382 0.459434 0.339631 -1.236974 0.001703 0.001844 0.003229 0.004090 -0.013372 0.026079 -0.023320 -0.061747 -0.069386 -0.048181 -0.007784 0.055966 29.809470 22.055987 2.087820 5.133817 34.268377 0.134005 33.104046 0.000000 37 Cd 4.975132 2.967042 24.421310 0.696117 198.075725 0.50295800E+04 0.19742433E+06 24.834840 21.343104 1.357155 2.093854 0.996302 82.748172 222.100954 0.459433 0.339637 -1.236968 0.004094 0.000173 0.000293 0.004108 0.000917 0.016783 -0.018442 -0.068926 -0.106482 -0.048057 -0.007957 0.056014 29.809321 35.689821 0.088077 0.726133 31.148845 -5.601443 22.589298 -0.000000 38 Cd -9.776530 13.397961 15.685071 0.696148 198.033999 0.50283132E+04 0.19735915E+06 24.829548 21.338892 1.357225 2.093880 0.996304 82.744084 222.070173 0.459535 0.339588 -1.237031 -0.001178 0.003910 -0.000284 0.004093 0.022383 0.023280 -0.009124 0.052412 -0.106370 -0.047828 -0.008338 0.056166 29.802923 31.592010 -1.358388 5.521332 35.233615 1.183266 22.583145 0.000000 39 Cd 9.750034 9.776708 24.388423 0.696135 198.080949 0.50298764E+04 0.19743869E+06 24.835047 21.343565 1.357161 2.093855 0.996305 82.748010 222.101388 0.459434 0.339631 -1.236974 -0.001703 -0.001874 -0.003211 0.004090 0.029271 0.001459 -0.040051 -0.032767 0.017554 -0.048181 -0.007784 0.055966 29.809468 22.055982 3.402137 4.374981 33.279062 -0.437153 34.093361 -0.000000 40 Cd -4.947923 20.169652 15.717958 0.696130 198.096491 0.50303406E+04 0.19746352E+06 24.837536 21.345577 1.357266 2.093886 0.996305 82.749860 222.117632 0.459375 0.339664 -1.236932 -0.001188 -0.002199 0.003219 0.004075 0.033062 0.038631 0.012476 -0.011383 0.017510 -0.048291 -0.008258 0.056550 29.812351 29.895304 6.173429 1.870583 25.445091 -3.980080 34.096657 -0.000000 41 Cd 16.882987 7.177000 9.608419 0.696135 198.080896 0.50298761E+04 0.19743867E+06 24.835041 21.343564 1.357160 2.093855 0.996305 82.747998 222.101335 0.459434 0.339631 -1.236974 -0.001199 -0.001665 -0.003537 0.004090 -0.049655 0.009511 -0.004636 -0.024022 -0.020582 -0.048182 -0.007784 0.055966 29.809459 29.893726 -4.706429 4.410919 28.484475 5.735978 31.050176 0.000000 42 Cd 20.665447 -10.572032 23.010100 0.696130 198.096428 0.50303367E+04 0.19746333E+06 24.837530 21.345567 1.357267 2.093886 0.996305 82.749845 222.117565 0.459375 0.339664 -1.236932 -0.001677 0.003713 0.000005 0.004075 -0.015610 0.024811 0.017001 0.008134 0.140036 -0.048290 -0.008259 0.056550 29.812349 22.059332 -5.491211 0.759186 33.514370 0.571637 33.863344 -0.000000 43 Cd 12.054380 10.591271 3.760374 0.696117 198.075700 0.50295789E+04 0.19742427E+06 24.834838 21.343102 1.357155 2.093854 0.996302 82.748167 222.100935 0.459433 0.339637 -1.236968 -0.001202 -0.001705 0.003539 0.004108 -0.031090 0.007886 -0.006858 0.081096 -0.020564 -0.048057 -0.007957 0.056014 29.809320 31.598033 -4.103938 -3.938094 26.776114 -6.069411 31.053814 -0.000000 44 Cd 15.890544 -7.195735 17.096281 0.696148 198.034067 0.50283166E+04 0.19735931E+06 24.829551 21.338898 1.357224 2.093880 0.996304 82.744073 222.070133 0.459535 0.339588 -1.237032 0.004079 -0.000342 0.000025 0.004093 -0.014639 -0.007368 -0.028493 0.013199 0.139935 -0.047828 -0.008338 0.056166 29.802921 35.682803 -0.671674 -0.286287 19.873321 -0.906312 33.852639 0.000000 45 Cd -1.165623 0.795828 6.076651 0.696148 198.033959 0.50283137E+04 0.19735918E+06 24.829544 21.338893 1.357225 2.093880 0.996304 82.744084 222.070178 0.459535 0.339588 -1.237031 -0.001682 -0.001844 0.003244 0.004093 -0.013371 -0.025657 0.023835 -0.061633 -0.069372 -0.047828 -0.008338 0.056166 29.802911 22.052059 2.087993 -5.134724 34.260860 -0.135101 33.095815 0.000000 46 Cd 5.967477 18.964207 1.411210 0.696117 198.075728 0.50295796E+04 0.19742431E+06 24.834840 21.343103 1.357155 2.093854 0.996302 82.748173 222.100956 0.459433 0.339637 -1.236968 -0.001207 0.003916 0.000296 0.004108 0.016956 -0.047560 -0.007072 -0.002826 0.042941 -0.048057 -0.007956 0.056014 29.809322 29.891328 -1.465233 -6.281467 35.378557 -1.754816 24.158080 0.000000 47 Cd -5.940446 4.229197 11.957584 0.696130 198.096478 0.50303345E+04 0.19746322E+06 24.837533 21.345560 1.357267 2.093886 0.996305 82.749842 222.117544 0.459375 0.339664 -1.236932 0.004060 0.000176 -0.000295 0.004075 0.014067 -0.008849 0.047727 -0.019039 0.043034 -0.048290 -0.008259 0.056550 29.812368 35.693103 0.583120 -0.438179 29.582903 6.507773 24.161098 -0.000000 48 Cd 1.138949 22.321627 7.292142 0.696135 198.080894 0.50298751E+04 0.19743862E+06 24.835041 21.343562 1.357160 2.093855 0.996305 82.747996 222.101328 0.459434 0.339631 -1.236974 -0.001170 -0.002221 -0.003229 0.004090 0.009005 -0.030679 0.016814 0.064835 -0.069387 -0.048182 -0.007784 0.055966 29.809461 31.599199 5.461825 -1.584941 24.725149 4.884859 33.104034 0.000000 49 H -6.213029 1.999168 9.916971 0.175879 0.958022 0.68490128E+01 0.64330250E+02 1.584338 1.510451 -0.992940 2.427103 0.999247 3.136158 8.438234 0.522038 1.249155 -0.717074 -0.013332 0.005035 -0.002322 0.014439 -0.000601 0.002681 -0.003074 0.007781 0.008481 -0.006345 0.000356 0.005990 1.621005 1.964813 -0.455769 -0.008039 1.610992 0.013607 1.287209 -0.000001 50 H -5.588670 0.608303 9.550666 0.175473 0.972222 0.70461962E+01 0.66975333E+02 1.622060 1.548658 -1.174363 2.341176 0.997982 3.282755 9.026292 0.504845 1.276403 -0.709790 -0.002644 -0.012719 -0.004050 0.013607 0.004678 0.001199 -0.001966 -0.001422 -0.007136 -0.005244 -0.000741 0.005985 1.654346 1.378270 0.030200 -0.036413 1.999783 0.440282 1.584986 -0.000001 51 H -4.680495 1.883389 9.614836 0.181726 0.882937 0.63730251E+01 0.59219630E+02 1.547006 1.495157 -0.759348 2.548433 0.999929 3.116672 8.541056 0.501103 1.315404 -0.702748 0.010862 0.003531 -0.004463 0.012262 0.001750 0.001937 -0.001898 0.009594 0.000490 -0.006006 0.000476 0.005531 1.579351 1.848926 0.308236 -0.339968 1.457595 -0.116704 1.431532 0.000000 52 H -5.086519 1.874172 14.422254 0.117006 1.247009 0.89803820E+01 0.89421519E+02 1.819247 1.685433 -0.994521 2.412196 0.998082 3.333306 8.956897 0.518561 1.186204 -0.733221 0.000316 0.016836 0.040107 0.043498 -0.007204 0.006704 0.000952 -0.021741 0.054599 -0.023223 0.003876 0.019348 1.896271 1.460031 -0.056573 -0.045485 1.932000 0.544289 2.296781 -0.000001 53 H -0.995432 -5.728504 12.558645 0.114016 1.172943 0.80433606E+01 0.78622579E+02 1.808858 1.638754 -0.824470 2.493760 0.999371 3.349327 9.184343 0.500467 1.252048 -0.716874 0.021641 -0.021819 0.031060 0.043693 -0.014958 0.005923 0.002185 -0.007133 0.055979 -0.025525 0.005776 0.019749 1.931571 1.879295 -0.613228 0.374370 2.097445 -0.463784 1.817974 -0.000001 54 H -3.261509 -3.732555 8.518595 0.171946 0.988404 0.69907340E+01 0.66911296E+02 1.696135 1.583233 -1.180869 2.332358 0.998058 3.448522 9.796436 0.475917 1.344616 -0.694389 -0.006296 0.010707 -0.001519 0.012513 0.000011 0.001015 -0.001967 0.005204 0.012409 -0.005098 0.000312 0.004786 1.773429 1.691939 -0.518207 0.004991 2.208227 -0.157456 1.420120 -0.000001 55 H -14.148516 25.574340 8.441056 0.177874 0.967739 0.72515385E+01 0.69338748E+02 1.626142 1.581043 -0.834431 2.508053 0.999621 3.158304 8.675132 0.495532 1.292673 -0.708415 -0.007044 -0.011930 -0.000417 0.013860 0.005103 0.001153 -0.003123 -0.004880 -0.002853 -0.006513 -0.000200 0.006713 1.631512 1.551161 0.236671 0.016818 1.939605 0.183170 1.403770 0.000000 56 H -1.932006 -4.473528 8.138921 0.176317 0.881499 0.62434725E+01 0.58094530E+02 1.579286 1.503634 -0.945927 2.454981 0.998805 3.269022 9.156731 0.484739 1.357967 -0.692665 0.013185 0.002459 -0.006676 0.014982 0.005131 -0.001315 0.000064 0.013385 0.001558 -0.008718 0.000353 0.008365 1.637889 1.842742 -0.093782 -0.527114 1.350708 0.001540 1.720217 0.000000 57 H -4.547297 -0.327118 15.251120 0.107913 1.458765 0.11096572E+02 0.11676333E+03 2.067879 1.907836 -1.036313 2.395412 0.997133 3.454415 9.613875 0.473221 1.230055 -0.724931 -0.017834 0.007107 0.042484 0.046620 -0.005984 -0.008805 0.000956 -0.004422 0.047081 -0.015760 -0.002964 0.018724 2.148574 1.755657 -0.223891 -0.304403 2.024140 0.359975 2.665924 -0.000001 58 H -2.082597 -3.491687 14.133488 0.107288 1.651248 0.13189623E+02 0.14582879E+03 2.312440 2.135095 -1.060644 2.381338 0.997043 3.646508 10.618739 0.427427 1.296084 -0.711029 0.020615 -0.007352 0.034084 0.040506 -0.005697 0.011013 -0.009240 0.000528 -0.019104 -0.015038 -0.002481 0.017519 2.361502 2.152654 -0.373244 0.510336 2.126656 -0.170063 2.805195 -0.000001 59 H 3.955869 17.963917 3.451822 0.175894 0.958015 0.68489775E+01 0.64330109E+02 1.584345 1.510457 -0.993095 2.427026 0.999247 3.136259 8.438635 0.522030 1.249172 -0.717068 0.009173 -0.010888 0.002314 0.014424 -0.002918 0.003822 -0.001487 -0.005286 0.008500 -0.006367 0.000366 0.006000 1.621013 1.936792 -0.465672 -0.015518 1.639037 0.003052 1.287211 -0.000001 60 H 2.436435 18.088959 3.818127 0.175468 0.972322 0.70471280E+01 0.66986630E+02 1.622191 1.548776 -1.174366 2.341162 0.997981 3.282929 9.027034 0.504816 1.276429 -0.709784 -0.011110 -0.006734 0.004050 0.013608 0.004085 0.002270 -0.000453 -0.004771 -0.007127 -0.005247 -0.000740 0.005987 1.654483 1.911918 0.218825 -0.427295 1.466418 -0.112432 1.585112 -0.000001 61 H 3.335877 19.370219 3.753957 0.181691 0.882839 0.63720771E+01 0.59208233E+02 1.546846 1.495008 -0.759516 2.548363 0.999930 3.116601 8.540493 0.501150 1.315337 -0.702762 -0.000298 0.011437 0.004457 0.012278 -0.001644 0.002455 -0.001164 -0.009657 0.000506 -0.006019 0.000511 0.005509 1.579187 1.307226 0.116753 -0.003291 1.998970 0.359359 1.431364 0.000000 62 H -7.452918 3.547635 25.684126 0.116995 1.247197 0.89816960E+01 0.89437060E+02 1.819392 1.685521 -0.994464 2.412219 0.998082 3.333274 8.956668 0.518568 1.186155 -0.733235 0.015764 0.005904 -0.040108 0.043497 0.001231 0.001352 -0.006629 0.025967 0.054585 -0.023219 0.003877 0.019342 1.896450 1.915245 0.104319 -0.528467 1.477006 -0.138539 2.297098 -0.000001 63 H -5.069075 20.307209 0.810149 0.114027 1.172552 0.80400398E+01 0.78582136E+02 1.808422 1.638380 -0.824482 2.493758 0.999371 3.349261 9.183745 0.500539 1.251994 -0.716880 -0.027780 0.013128 -0.031057 0.043688 -0.009388 -0.000066 -0.006287 0.024350 0.055963 -0.025511 0.005772 0.019739 1.931095 2.457993 -0.408248 0.561862 1.517769 -0.198291 1.817522 -0.000001 64 H -2.431868 18.836113 4.850198 0.171943 0.988435 0.69908545E+01 0.66910343E+02 1.695892 1.583028 -1.181016 2.332292 0.998055 3.448369 9.794702 0.476063 1.344245 -0.694462 0.012191 -0.002377 0.001512 0.012513 -0.001627 0.002209 -0.000270 -0.004063 0.012418 -0.005110 0.000322 0.004789 1.773165 2.476121 -0.240773 0.150093 1.423434 0.047763 1.419938 -0.000001 65 H -3.918561 18.340591 4.927737 0.177891 0.966992 0.72444533E+01 0.69254293E+02 1.625259 1.580224 -0.834538 2.508031 0.999622 3.157906 8.673083 0.495681 1.292597 -0.708423 -0.008904 -0.010616 0.000415 0.013862 0.005507 0.003353 -0.000023 -0.002634 -0.002836 -0.006526 -0.000207 0.006733 1.630616 1.746687 0.305878 -0.166902 1.742116 -0.076829 1.403044 0.000000 66 H -3.573623 19.842601 5.229872 0.176329 0.881538 0.62437933E+01 0.58097964E+02 1.579293 1.503640 -0.945936 2.454981 0.998806 3.269017 9.156599 0.484756 1.357909 -0.692676 -0.002077 0.013243 0.006670 0.014972 -0.000215 -0.000476 0.001244 -0.016870 0.001554 -0.008720 0.000342 0.008378 1.637895 1.464356 -0.227582 -0.177153 1.729113 0.496446 1.720215 0.000000 67 H -9.708067 3.322248 24.855261 0.107872 1.451976 0.11034300E+02 0.11593645E+03 2.059924 1.901162 -1.036395 2.395368 0.997131 3.452778 9.599945 0.474577 1.228357 -0.725234 0.012648 -0.014446 -0.042516 0.046650 -0.003270 -0.003783 0.008012 0.010967 0.047260 -0.015805 -0.002961 0.018766 2.139966 2.126443 -0.089200 -0.438060 1.639410 0.166007 2.654045 -0.000001 68 H -13.513198 4.591170 25.972892 0.107281 1.644146 0.13124059E+02 0.14495613E+03 2.307108 2.130638 -1.060275 2.381464 0.997044 3.646798 10.622049 0.427519 1.297127 -0.710724 -0.013805 0.016998 -0.034090 0.040517 -0.004603 0.012395 -0.007282 0.006759 -0.019104 -0.015036 -0.002490 0.017525 2.355888 2.358399 -0.297330 0.329269 1.911233 -0.422915 2.798032 -0.000001 69 H -1.689658 3.589139 7.141609 0.175843 0.958124 0.68497983E+01 0.64338071E+02 1.584292 1.510410 -0.992275 2.427342 0.999249 3.136252 8.437915 0.522123 1.248944 -0.717120 0.000188 0.004275 -0.013796 0.014444 -0.002552 0.001261 -0.005108 0.003888 0.001455 -0.006340 0.000341 0.005999 1.620958 1.285080 0.003516 -0.020369 1.301293 -0.003803 2.276503 -0.000001 70 H -1.541195 4.433548 8.454425 0.175472 0.972360 0.70474591E+01 0.66990303E+02 1.622208 1.548794 -1.174428 2.341132 0.997980 3.282905 9.026889 0.504825 1.276397 -0.709791 0.003576 0.012064 0.005190 0.013611 0.004190 0.001221 -0.001929 -0.000997 -0.010302 -0.005233 -0.000749 0.005982 1.654497 1.344686 -0.001516 -0.068497 2.061691 0.394973 1.557113 -0.000001 71 H -2.392609 3.118327 8.459773 0.181718 0.882870 0.63723337E+01 0.59211026E+02 1.546859 1.495020 -0.759495 2.548370 0.999930 3.116551 8.540297 0.501159 1.315306 -0.702768 -0.008923 -0.004901 0.006832 0.012261 0.000068 -0.000752 -0.005703 0.000903 -0.000340 -0.005994 0.000474 0.005520 1.579198 1.855248 0.307935 -0.337411 1.454596 -0.113148 1.427750 0.000000 72 H 1.672311 0.540367 8.133574 0.116996 1.247203 0.89817062E+01 0.89438237E+02 1.819467 1.685567 -0.994625 2.412139 0.998081 3.333517 8.957718 0.518534 1.186218 -0.733217 0.024703 -0.034522 -0.009465 0.043492 -0.015903 0.011333 0.007496 0.001404 -0.017761 -0.023230 0.003896 0.019335 1.896548 1.710974 -0.410817 -0.147692 2.307788 0.400055 1.670882 -0.000001 73 H 2.370971 4.756249 15.863410 0.114031 1.173250 0.80460761E+01 0.78660149E+02 1.809624 1.639381 -0.824440 2.493779 0.999371 3.349854 9.188106 0.500182 1.252585 -0.716757 0.028422 -0.013582 0.030265 0.043683 -0.020999 0.007755 0.004771 0.003844 0.010843 -0.025535 0.005814 0.019721 1.932452 1.848213 -0.120948 0.646040 1.417642 -0.080220 2.531502 -0.000001 74 H -1.113269 6.826305 12.860779 0.171950 0.988668 0.69927974E+01 0.66933554E+02 1.696171 1.583257 -1.181074 2.332265 0.998055 3.448489 9.795364 0.476025 1.344260 -0.694460 -0.004182 -0.003291 -0.011322 0.012510 -0.002974 0.000193 -0.003126 0.004291 -0.003574 -0.005080 0.000311 0.004769 1.773472 1.581130 0.101980 0.317837 1.386603 0.284918 2.352684 -0.000001 75 H -0.447413 7.902263 13.788574 0.177879 0.967739 0.72514467E+01 0.69337145E+02 1.626086 1.580986 -0.834589 2.507984 0.999620 3.158274 8.674798 0.495567 1.292596 -0.708431 0.007635 0.011512 0.001138 0.013860 0.003968 0.002598 -0.001083 0.001221 -0.015382 -0.006501 -0.000222 0.006723 1.631453 1.463398 0.243664 -0.014946 1.973503 0.138193 1.457458 0.000000 76 H -1.517132 6.912765 14.374127 0.176314 0.881627 0.62445298E+01 0.58106324E+02 1.579378 1.503711 -0.945906 2.454978 0.998804 3.269120 9.156900 0.484755 1.357876 -0.692683 -0.011012 -0.004002 0.009341 0.014985 0.001113 -0.005525 -0.005896 0.000751 -0.008525 -0.008686 0.000325 0.008361 1.637984 1.908105 -0.037523 -0.468043 1.238580 0.085133 1.767266 0.000000 77 H 3.207045 1.275178 9.844780 0.107997 1.446487 0.10984414E+02 0.11528154E+03 2.054114 1.896297 -1.037241 2.395105 0.997121 3.450912 9.589293 0.475397 1.227628 -0.725342 0.037286 -0.020850 -0.018629 0.046605 -0.012018 -0.003898 0.007800 0.017741 -0.008843 -0.015845 -0.002911 0.018756 2.133683 2.224524 -0.478234 -0.253712 2.134159 0.423032 2.042366 -0.000001 78 H 2.964752 2.868299 13.684297 0.107269 1.646607 0.13149178E+02 0.14532411E+03 2.311219 2.134125 -1.060239 2.381481 0.997044 3.647970 10.633816 0.426673 1.298890 -0.710380 0.024417 -0.024498 0.021089 0.040510 0.002389 0.012649 -0.006891 0.000874 0.026132 -0.015071 -0.002461 0.017532 2.360210 2.316507 -0.533090 0.484669 2.269689 -0.205460 2.494436 -0.000001 79 H 3.947174 22.758635 6.227184 0.175888 0.958190 0.68505863E+01 0.64348957E+02 1.584547 1.510644 -0.993065 2.427029 0.999248 3.136367 8.439153 0.521993 1.249188 -0.717067 0.003954 0.001595 0.013778 0.014423 -0.003200 0.005257 0.000547 0.000169 0.001420 -0.006371 0.000374 0.005997 1.621223 1.297478 0.007823 -0.003192 1.289273 0.020468 2.276920 -0.000001 80 H 4.693787 23.180049 4.914368 0.175473 0.972196 0.70460517E+01 0.66974053E+02 1.622071 1.548676 -1.174317 2.341200 0.997983 3.282811 9.026645 0.504823 1.276458 -0.709778 0.010186 0.007389 -0.005183 0.013610 0.003572 0.002248 -0.000482 -0.004488 -0.010321 -0.005244 -0.000744 0.005988 1.654353 1.982783 0.224090 -0.395182 1.423267 -0.067065 1.557008 -0.000001 81 H 3.737585 21.938924 4.909021 0.181742 0.882657 0.63705110E+01 0.59190430E+02 1.546673 1.494858 -0.759408 2.548420 0.999929 3.116344 8.539736 0.501155 1.315397 -0.702749 -0.001650 -0.010046 -0.006823 0.012255 -0.000230 0.005147 0.002640 -0.000804 -0.000300 -0.006025 0.000471 0.005554 1.578999 1.305433 0.113561 -0.005796 2.003974 0.355752 1.427590 0.000000 82 H -0.047897 24.912069 5.235220 0.117005 1.246398 0.89746211E+01 0.89348824E+02 1.818536 1.684782 -0.994490 2.412214 0.998083 3.332870 8.954631 0.518717 1.186050 -0.733253 -0.040779 0.011783 0.009464 0.043489 -0.012813 -0.003279 -0.013160 0.018896 -0.017750 -0.023205 0.003871 0.019334 1.895532 2.498143 -0.131858 -0.426033 1.518385 0.005894 1.670068 -0.000001 83 H -7.221488 11.539288 24.242970 0.114032 1.172109 0.80366703E+01 0.78541773E+02 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10.395855 2.574845 -6.550993 9.989701 -0.563283 14.458279 -0.000020 1265 N 12.852000 13.423956 5.764624 -0.206359 42.953834 0.51476533E+03 0.12407411E+05 10.258492 7.310245 0.252360 2.059031 0.999829 29.233345 80.413921 0.652752 0.389301 -1.101177 -0.064904 -0.280323 -0.056108 0.293158 -0.107511 -0.075535 0.010948 0.258508 0.520412 -0.255432 0.039821 0.215611 12.797323 9.494928 1.838433 -6.921899 8.545011 -1.859348 20.352029 -0.000024 1266 N 13.020088 12.647470 4.606886 -0.153472 43.327964 0.49287141E+03 0.11756272E+05 10.452500 7.243839 0.099588 2.060859 0.998648 27.355939 74.960794 0.643184 0.399241 -1.093797 0.065899 0.140242 0.062782 0.167189 -0.042509 -0.036512 -0.006888 0.058777 0.281517 -0.101437 -0.003490 0.104927 13.960506 11.368532 2.061888 -8.942743 8.017272 -1.457541 22.495714 -0.000021 1267 N 17.952805 -8.128123 16.963662 -0.421714 40.525948 0.62843024E+03 0.15875181E+05 9.653176 7.979243 0.240238 2.066253 0.998643 30.488525 85.041002 0.638185 0.379925 -1.111160 0.049247 -0.075333 -0.035874 0.096888 0.026031 0.027498 0.035662 -0.052671 -0.110062 -0.057131 -0.015713 0.072844 10.883118 16.307013 -1.127621 0.328277 9.612033 1.857884 6.730307 -0.000016 1268 N 20.136775 -8.544767 16.708318 -0.356717 38.773802 0.59752414E+03 0.14937781E+05 9.503926 7.855568 0.069051 2.030691 0.996762 29.570157 82.635192 0.632622 0.387285 -1.103440 -0.093458 -0.068286 -0.020818 0.117604 0.000992 0.008768 0.035238 -0.087852 -0.038127 -0.042020 -0.024222 0.066242 10.807142 16.133379 -0.871005 -0.184867 9.571870 1.180121 6.716176 -0.000019 1269 N 13.781563 -7.589060 17.806966 -0.412123 42.900312 0.60875273E+03 0.15300062E+05 10.187387 7.927315 0.096221 2.024544 0.998029 30.388362 85.341508 0.629522 0.387117 -1.102797 -0.065888 -0.065273 -0.014999 0.093951 -0.011267 -0.007191 0.022366 -0.074734 -0.018301 -0.036605 -0.014836 0.051441 12.353195 17.568180 -0.258384 -4.902509 10.670801 2.584631 8.820602 -0.000022 1270 N 11.689067 -7.567287 18.578345 -0.334411 38.272617 0.52575315E+03 0.12710235E+05 9.383251 7.305667 0.290648 2.104882 0.998957 28.645662 78.327950 0.665526 0.380688 -1.109890 0.048259 -0.073985 -0.060036 0.106804 0.028496 0.006048 0.015638 -0.062653 -0.076782 -0.029551 -0.028937 0.058489 11.612901 17.820444 0.516005 -4.707136 9.186503 2.042640 7.831755 -0.000020 1271 N 5.010400 20.256411 16.112070 -0.206371 42.940442 0.51464018E+03 0.12403461E+05 10.255210 7.308715 0.252292 2.059012 0.999829 29.231987 80.403347 0.652916 0.389233 -1.101242 0.107943 0.249861 0.108849 0.293139 -0.179113 -0.105134 -0.030932 0.200251 0.173291 -0.255344 0.039816 0.215528 12.792288 22.287301 -2.758701 -4.346505 8.646950 1.776613 7.442613 -0.000025 1272 N 15.290507 -9.510498 16.697623 -0.153501 43.334616 0.49296238E+03 0.11759296E+05 10.454444 7.245274 0.099684 2.060881 0.998649 27.357908 74.975410 0.643001 0.399326 -1.093711 -0.036814 -0.160820 -0.027160 0.167201 -0.080870 -0.028826 0.003972 0.114093 0.009141 -0.101431 -0.003429 0.104860 13.963060 24.684111 -3.266576 -6.584795 8.895945 1.879452 8.309125 -0.000020 1273 N -2.732101 -0.135774 7.425028 -0.421714 40.525949 0.62843024E+03 0.15875182E+05 9.653176 7.979243 0.240238 2.066253 0.998643 30.488525 85.041000 0.638185 0.379925 -1.111160 -0.087440 -0.041727 0.000527 0.096888 0.002781 0.044097 -0.003137 0.079173 0.102724 -0.057131 -0.015713 0.072844 10.883118 11.064651 2.912705 -1.760590 7.956918 -3.053387 13.627785 -0.000015 1274 N -3.852898 -1.316989 8.960300 -0.356718 38.773788 0.59752382E+03 0.14937772E+05 9.503924 7.855566 0.069051 2.030691 0.996762 29.570158 82.635195 0.632622 0.387285 -1.103440 -0.033228 0.037408 -0.106429 0.117604 0.012051 0.039728 0.016275 0.073555 -0.018711 -0.042020 -0.024222 0.066241 10.807138 10.848367 2.386672 -1.785384 8.561558 -3.415448 13.011490 -0.000019 1275 N -0.833467 2.471023 4.596459 -0.412123 42.900311 0.60875268E+03 0.15300061E+05 10.187387 7.927315 0.096221 2.024544 0.998029 30.388361 85.341504 0.629522 0.387117 -1.102797 -0.039578 0.028948 -0.080140 0.093951 0.012976 0.024492 0.012027 0.052628 -0.077284 -0.036605 -0.014836 0.051440 12.353196 11.599556 4.709854 -0.015819 14.031992 -5.265979 11.428040 -0.000021 1276 N -0.115448 4.121829 3.279900 -0.334411 38.272594 0.52575253E+03 0.12710217E+05 9.383247 7.305662 0.290647 2.104882 0.998957 28.645662 78.327952 0.665527 0.380688 -1.109890 -0.085840 -0.062412 -0.011971 0.106804 -0.009904 0.042610 -0.008371 0.046314 0.023432 -0.029551 -0.028937 0.058489 11.612895 9.821477 4.182630 -0.254881 13.423770 -5.928823 11.593437 -0.000020 1277 N 28.343220 0.497111 4.625603 -0.206371 42.940442 0.51464038E+03 0.12403467E+05 10.255210 7.308716 0.252292 2.059012 0.999829 29.231989 80.403352 0.652916 0.389233 -1.101242 0.199591 0.001740 0.214688 0.293139 0.106213 -0.172208 -0.002173 -0.116376 -0.384056 -0.255344 0.039816 0.215528 12.792285 11.896446 5.921461 -4.008742 13.377329 -6.773731 13.103079 -0.000026 1278 N -3.147994 1.119217 4.719184 -0.153501 43.334592 0.49296232E+03 0.11759294E+05 10.454440 7.245273 0.099687 2.060882 0.998649 27.357902 74.975387 0.643001 0.399326 -1.093711 -0.139352 0.020635 -0.090063 0.167201 0.060941 -0.078848 -0.008151 -0.017743 -0.082846 -0.101431 -0.003429 0.104860 13.963052 12.703294 7.186554 -4.513878 16.284791 -8.232837 12.901070 -0.000021 1279 N 5.827881 21.102220 2.152376 -0.421708 40.528716 0.62846548E+03 0.15876509E+05 9.654219 7.979869 0.240191 2.066246 0.998642 30.489039 85.047360 0.638104 0.379963 -1.111117 0.048377 0.069352 0.047305 0.096890 -0.021501 0.053030 0.009497 0.063513 -0.019229 -0.057184 -0.015583 0.072767 10.884368 9.690759 -2.059953 1.672775 15.678743 1.801450 7.283603 -0.000016 1280 N 5.504792 23.304446 2.385528 -0.356705 38.772919 0.59750353E+03 0.14937208E+05 9.503939 7.855523 0.069148 2.030726 0.996762 29.569901 82.635586 0.632610 0.387294 -1.103429 0.080339 -0.070712 0.048732 0.117598 0.016113 0.041231 0.018408 0.065217 0.012494 -0.042029 -0.024262 0.066291 10.807156 8.931322 -1.950998 1.501771 15.654150 1.232643 7.835995 -0.000020 1281 N 6.275618 16.836241 2.107189 -0.412125 42.900117 0.60873371E+03 0.15299348E+05 10.187053 7.926945 0.096288 2.024562 0.998032 30.387817 85.337204 0.629571 0.387093 -1.102823 0.064987 -0.046916 0.049025 0.093957 0.027892 0.027571 0.016355 0.030867 0.028729 -0.036666 -0.014898 0.051564 12.352796 9.443522 1.502526 2.716525 19.644936 -1.401881 7.969930 -0.000021 1282 N 6.333028 14.637108 2.474029 -0.334400 38.276185 0.52580720E+03 0.12712131E+05 9.384664 7.306680 0.290768 2.104919 0.998956 28.646570 78.337532 0.665379 0.380754 -1.109818 0.067815 0.075158 0.034049 0.106803 -0.007607 0.043137 -0.007665 0.042816 0.039897 -0.029455 -0.029064 0.058518 11.614613 8.416455 0.493679 2.450107 19.347421 -2.104316 7.079963 -0.000020 1283 N 8.372291 19.851850 3.882298 -0.206359 42.953822 0.51476480E+03 0.12407395E+05 10.258490 7.310241 0.252360 2.059031 0.999829 29.233343 80.413910 0.652752 0.389301 -1.101177 -0.242657 0.028724 -0.161970 0.293158 0.113173 -0.125024 0.064616 -0.294866 -0.166442 -0.255432 0.039821 0.215611 12.797322 7.495033 -0.085668 1.256929 24.088720 0.673543 6.808211 -0.000024 1284 N 7.584184 18.899389 3.216532 -0.153472 43.327980 0.49287153E+03 0.11756275E+05 10.452503 7.243840 0.099588 2.060859 0.998648 27.355939 74.960797 0.643183 0.399241 -1.093797 0.110255 -0.000066 0.125682 0.167189 0.030683 -0.041792 0.044261 -0.132544 -0.139279 -0.101437 -0.003490 0.104927 13.960511 7.093663 1.116200 1.280094 27.667314 -0.040491 7.120557 -0.000021 1285 N -3.878184 4.810234 11.216418 -0.421665 40.527271 0.62846033E+03 0.15876392E+05 9.654034 7.979932 0.240153 2.066229 0.998643 30.488975 85.048027 0.638088 0.379972 -1.111107 0.049259 0.068755 -0.047321 0.096918 -0.036715 0.008872 -0.052984 -0.022371 -0.019227 -0.056975 -0.015731 0.072706 10.884124 16.309056 0.279498 -1.140506 9.060045 -2.176967 7.283272 -0.000016 1286 N -1.694210 5.239686 10.983266 -0.356733 38.772873 0.59749650E+03 0.14936967E+05 9.503926 7.855453 0.069366 2.030790 0.996767 29.569966 82.635202 0.632617 0.387292 -1.103432 -0.093430 0.052169 -0.048723 0.117579 -0.007976 -0.003441 -0.044803 -0.071022 0.012495 -0.041891 -0.024228 0.066119 10.807319 16.134266 0.595985 -0.661734 8.451761 -1.826594 7.835930 -0.000020 1287 N -8.049436 3.810389 11.261604 -0.412122 42.902677 0.60877807E+03 0.15300995E+05 10.188029 7.927680 0.096323 2.024569 0.998028 30.389357 85.347622 0.629479 0.387137 -1.102773 -0.065918 0.045637 -0.049040 0.093983 0.011990 -0.006077 -0.031216 -0.059076 0.028680 -0.036659 -0.014659 0.051318 12.353792 17.567924 4.374774 2.227384 11.522574 -2.094394 7.970877 -0.000022 1288 N 22.604557 3.131472 10.894765 -0.334406 38.272417 0.52574854E+03 0.12710149E+05 9.383389 7.305744 0.290714 2.104897 0.998958 28.645881 78.329704 0.665505 0.380699 -1.109877 0.048267 0.088991 -0.034050 0.106811 -0.019383 0.021730 -0.037931 -0.023742 0.039857 -0.029553 -0.028869 0.058421 11.613009 17.820272 3.818816 2.800173 9.939833 -1.608161 7.078924 -0.000020 1289 N -5.905196 6.792312 9.486496 -0.206354 42.953925 0.51484997E+03 0.12409850E+05 10.257568 7.310604 0.252391 2.059051 0.999828 29.232102 80.409432 0.652774 0.389276 -1.101205 0.107935 -0.219212 0.161950 0.293141 0.180622 -0.102488 0.096393 0.087072 -0.166243 -0.255363 0.039873 0.215490 12.794845 22.292607 5.142614 -0.214798 9.283214 -1.409861 6.808714 -0.000026 1290 N -6.540478 5.731805 10.152262 -0.153490 43.337901 0.49300852E+03 0.11760859E+05 10.455517 7.246003 0.099813 2.060923 0.998648 27.358612 74.982716 0.642906 0.399369 -1.093664 -0.036811 0.103917 -0.125684 0.167184 0.065537 -0.055537 0.024833 0.064657 -0.139225 -0.101500 -0.003379 0.104879 13.964299 24.688073 7.333823 0.466728 10.082074 -1.193350 7.122748 -0.000021 1291 N 0.782760 20.534179 5.943766 -0.421695 40.523397 0.62839907E+03 0.15874058E+05 9.652493 7.978893 0.240155 2.066235 0.998640 30.487642 85.035198 0.638223 0.379910 -1.111180 -0.010174 -0.096370 -0.000527 0.096907 -0.022705 0.017815 -0.040331 -0.065095 0.102780 -0.057171 -0.015547 0.072718 10.882184 6.471266 1.288700 2.291973 12.548707 2.677484 13.626578 -0.000016 1292 N 0.042673 19.083716 4.408493 -0.356725 38.772517 0.59750457E+03 0.14936926E+05 9.503150 7.855039 0.069039 2.030684 0.996761 29.569503 82.627933 0.632702 0.387246 -1.103486 0.046334 -0.018855 0.106442 0.117611 -0.013769 -0.001981 -0.042727 -0.072412 -0.018739 -0.041885 -0.024262 0.066147 10.806150 7.315168 1.137628 2.624828 12.093687 2.821405 13.009594 -0.000020 1293 N 2.607643 23.193207 8.772335 -0.412120 42.901603 0.60877259E+03 0.15300722E+05 10.187616 7.927411 0.096109 2.024495 0.998026 30.389400 85.345521 0.629521 0.387114 -1.102797 0.040506 -0.027694 0.080181 0.094004 -0.006425 -0.003027 -0.026903 -0.057227 -0.077255 -0.036409 -0.014903 0.051311 12.353356 10.801348 4.427186 4.959594 14.830429 1.769669 11.428291 -0.000021 1294 N 3.924720 24.420450 10.088894 -0.334454 38.277380 0.52582578E+03 0.12712723E+05 9.384859 7.306777 0.290568 2.104849 0.998957 28.647833 78.342040 0.665378 0.380751 -1.109818 -0.030214 -0.101749 0.011990 0.106815 -0.022248 0.022265 -0.037207 -0.023586 0.023506 -0.029352 -0.029073 0.058425 11.614913 10.396194 4.386176 5.505569 12.853619 2.216763 11.594927 -0.000020 1295 N 1.936542 19.169586 8.743191 -0.206354 42.953890 0.51484553E+03 0.12409719E+05 10.257545 7.310560 0.252290 2.059016 0.999829 29.232261 80.409850 0.652778 0.389274 -1.101206 -0.064888 0.188791 -0.214673 0.293150 0.119206 -0.055281 0.163185 -0.042901 -0.383713 -0.255348 0.039793 0.215556 12.794986 9.492821 5.071285 5.051299 15.784979 6.038065 13.107159 -0.000024 1296 N 2.104645 20.560447 8.649609 -0.153507 43.337212 0.49299335E+03 0.11760382E+05 10.455270 7.245764 0.099532 2.060835 0.998648 27.358689 74.982053 0.642935 0.399355 -1.093676 0.065890 -0.124496 0.090059 0.167186 0.053000 -0.018503 0.077251 -0.062661 -0.082899 -0.101532 -0.003472 0.105004 13.964268 11.371603 6.715337 6.259228 17.617552 7.000493 12.903650 -0.000022 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000009 The total net atomic charge of the unit cell is 0.000043 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= 2824512 The rms potential error without charges in kcal/mol is= 4.97378 The rms potential error with partial charges in kcal/mol is= 2.42641 The RRMSE value at monopole order= 0.48784 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.41889 The RRMSE value at monopole order with cloud penetration is= 0.48633 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76373 The RRMSE value at dipole order= 0.15355 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76051 The RRMSE value at dipole order with cloud penetration= 0.15290 ****************************************************** 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.