248 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.740000 0.000000 0.000000 }, { 0.000000 27.030000 0.000000 }, { 0.000000 0.000000 13.647000 }] Cd 11.432779 23.646114 -0.031798 0.913254 Cd 6.454640 21.826455 1.866910 0.536840 Cd 3.033517 24.955448 12.157976 0.377990 Cd 9.177221 3.383886 6.791702 0.913254 Cd 0.415360 5.203545 8.690410 0.536840 Cd 3.836483 2.074553 5.334476 0.377990 Cd 2.307221 10.131114 6.855298 0.913254 Cd 7.285360 8.311455 4.956590 0.536840 Cd 10.706483 11.440448 8.312524 0.377990 Cd 4.562779 16.898886 0.031798 0.913254 Cd 13.324640 18.718545 11.780090 0.536840 Cd 9.903517 15.589552 1.489024 0.377990 Cd 2.307221 3.383886 0.031798 0.913254 Cd 7.285360 5.203545 11.780090 0.536840 Cd 10.706483 2.074553 1.489024 0.377990 Cd 4.562779 23.646114 6.855298 0.913254 Cd 13.324640 21.826455 4.956590 0.536840 Cd 9.903517 24.955448 8.312524 0.377990 Cd 11.432779 16.898886 6.791702 0.913254 Cd 6.454640 18.718545 8.690410 0.536841 Cd 3.033517 15.589552 5.334476 0.377990 Cd 9.177221 10.131114 -0.031798 0.913254 Cd 0.415360 8.311455 1.866910 0.536841 Cd 3.836483 11.440448 12.157976 0.377990 N 9.352818 22.948470 0.590915 -0.313335 N 12.289056 23.153898 2.101638 -0.317795 N 13.583364 24.254019 12.937356 -0.325202 N 10.660866 24.381060 11.500327 -0.326102 N 5.179980 23.426901 0.511763 -0.316328 N 10.987878 25.819056 0.745126 -0.331088 N 11.937312 21.521286 12.869121 -0.306055 N 7.507536 26.597520 3.395374 0.234274 N 11.257182 4.081530 7.414415 -0.313335 N 8.320944 3.876102 8.925138 -0.317795 N 7.026636 2.775981 6.113856 -0.325202 N 9.949134 2.648940 4.676827 -0.326102 N 1.690020 3.603099 7.335262 -0.316328 N 9.622122 1.210944 7.568626 -0.331089 N 8.672688 5.508714 6.045621 -0.306055 N 13.102464 0.432480 10.218874 0.234274 N 4.387182 9.433470 6.232585 -0.313335 N 1.450944 9.638898 4.721862 -0.317795 N 0.156636 10.739019 7.533144 -0.325202 N 3.079134 10.866060 8.970173 -0.326102 N 8.560020 9.911901 6.311738 -0.316328 N 2.752122 12.304056 6.078374 -0.331088 N 1.802688 8.006286 7.601379 -0.306055 N 6.232464 13.082520 3.428126 0.234274 N 2.482818 17.596530 13.056085 -0.313335 N 5.419056 17.391102 11.545362 -0.317795 N 6.713364 16.290981 0.709644 -0.325202 N 3.790866 16.163940 2.146673 -0.326102 N 12.049980 17.118099 13.135237 -0.316328 N 4.117878 14.725944 12.901874 -0.331088 N 5.067312 19.023714 0.777879 -0.306055 N 0.637536 13.947480 10.251626 0.234274 N 4.387182 4.081530 13.056085 -0.313335 N 1.450944 3.876102 11.545362 -0.317795 N 0.156636 2.775981 0.709644 -0.325202 N 3.079134 2.648940 2.146673 -0.326102 N 8.560020 3.603099 13.135237 -0.316328 N 2.752122 1.210944 12.901874 -0.331088 N 1.802688 5.508714 0.777879 -0.306055 N 6.232464 0.432480 10.251626 0.234274 N 2.482818 22.948470 6.232585 -0.313335 N 5.419056 23.153898 4.721862 -0.317795 N 6.713364 24.254019 7.533144 -0.325202 N 3.790866 24.381060 8.970173 -0.326102 N 12.049980 23.426901 6.311738 -0.316328 N 4.117878 25.819056 6.078374 -0.331089 N 5.067312 21.521286 7.601379 -0.306055 N 0.637536 26.597520 3.428126 0.234274 N 9.352818 17.596530 7.414415 -0.313335 N 12.289056 17.391102 8.925138 -0.317795 N 13.583364 16.290981 6.113856 -0.325202 N 10.660866 16.163940 4.676827 -0.326102 N 5.179980 17.118099 7.335262 -0.316328 N 10.987878 14.725944 7.568626 -0.331089 N 11.937312 19.023714 6.045621 -0.306055 N 7.507536 13.947480 10.218874 0.234274 N 11.257182 9.433470 0.590915 -0.313335 N 8.320944 9.638898 2.101638 -0.317795 N 7.026636 10.739019 12.937356 -0.325202 N 9.949134 10.866060 11.500327 -0.326102 N 1.690020 9.911901 0.511763 -0.316328 N 9.622122 12.304056 0.745126 -0.331088 N 8.672688 8.006286 12.869121 -0.306055 N 13.102464 13.082520 3.395374 0.234274 C 8.378652 22.513287 1.018066 -0.060615 C 12.661410 22.740339 3.052834 -0.062819 C 0.934320 24.410793 12.648040 -0.064665 C 10.388814 24.618924 10.450873 -0.063070 C 4.481988 23.959392 13.495518 -0.051456 C 10.821624 26.908365 1.039901 -0.091464 C 12.379740 20.580642 12.514299 -0.040525 C 7.801572 25.648767 2.568365 0.049846 C 7.557000 25.800135 1.202301 -0.134136 C 6.995034 26.943504 0.686444 0.121808 C 6.721608 0.924426 1.637640 -0.135737 C 6.979920 0.708186 2.965493 0.024488 C 7.812564 26.429934 4.877438 -0.375917 C 12.231348 4.516713 7.841566 -0.060615 C 7.948590 4.289661 9.876334 -0.062819 C 5.935680 2.619207 5.824540 -0.064665 C 10.221186 2.411076 3.627373 -0.063070 C 2.388012 3.070608 6.672018 -0.051456 C 9.788376 0.121635 7.863401 -0.091464 C 8.230260 6.449358 5.690799 -0.040525 C 12.808428 1.381233 9.391865 0.049846 C 13.053000 1.229865 8.025801 -0.134136 C 13.614966 0.086496 7.509944 0.121808 C 0.148392 26.105574 8.461140 -0.135737 C 13.630080 26.321814 9.788993 0.024488 C 12.797436 0.600066 11.700938 -0.375917 C 5.361348 8.998287 5.805434 -0.060615 C 1.078590 9.225339 3.770666 -0.062819 C 12.805680 10.895793 7.822460 -0.064665 C 3.351186 11.103924 10.019627 -0.063071 C 9.258012 10.444392 6.974982 -0.051456 C 2.918376 13.393365 5.783599 -0.091464 C 1.360260 7.065642 7.956201 -0.040525 C 5.938428 12.133767 4.255135 0.049846 C 6.183000 12.285135 5.621199 -0.134136 C 6.744966 13.428504 6.137056 0.121808 C 7.018392 14.439426 5.185860 -0.135737 C 6.760080 14.223186 3.858007 0.024488 C 5.927436 12.914934 1.946062 -0.375917 C 1.508652 18.031713 12.628934 -0.060615 C 5.791410 17.804661 10.594166 -0.062819 C 7.804320 16.134207 0.998960 -0.064665 C 3.518814 15.926076 3.196127 -0.063070 C 11.351988 16.585608 0.151482 -0.051456 C 3.951624 13.636635 12.607099 -0.091464 C 5.509740 19.964358 1.132701 -0.040525 C 0.931572 14.896233 11.078635 0.049846 C 0.687000 14.744865 12.444699 -0.134136 C 0.125034 13.601496 12.960556 0.121808 C 13.591608 12.590574 12.009360 -0.135737 C 0.109920 12.806814 10.681507 0.024488 C 0.942564 14.115066 8.769562 -0.375916 C 5.361348 4.516713 12.628934 -0.060615 C 1.078590 4.289661 10.594166 -0.062819 C 12.805680 2.619207 0.998960 -0.064665 C 3.351186 2.411076 3.196127 -0.063070 C 9.258012 3.070608 0.151482 -0.051456 C 2.918376 0.121635 12.607099 -0.091464 C 1.360260 6.449358 1.132701 -0.040525 C 5.938428 1.381233 11.078635 0.049846 C 6.183000 1.229865 12.444699 -0.134136 C 6.744966 0.086496 12.960556 0.121808 C 7.018392 26.105574 12.009360 -0.135737 C 6.760080 26.321814 10.681507 0.024488 C 5.927436 0.600066 8.769562 -0.375916 C 1.508652 22.513287 5.805434 -0.060615 C 5.791410 22.740339 3.770666 -0.062819 C 7.804320 24.410793 7.822460 -0.064665 C 3.518814 24.618924 10.019627 -0.063070 C 11.351988 23.959392 6.974982 -0.051456 C 3.951624 26.908365 5.783599 -0.091464 C 5.509740 20.580642 7.956201 -0.040525 C 0.931572 25.648767 4.255135 0.049846 C 0.687000 25.800135 5.621199 -0.134136 C 0.125034 26.943504 6.137056 0.121808 C 13.591608 0.924426 5.185860 -0.135736 C 0.109920 0.708186 3.858007 0.024488 C 0.942564 26.429934 1.946062 -0.375917 C 8.378652 18.031713 7.841566 -0.060615 C 12.661410 17.804661 9.876334 -0.062819 C 0.934320 16.134207 5.824540 -0.064665 C 10.388814 15.926076 3.627373 -0.063070 C 4.481988 16.585608 6.672018 -0.051456 C 10.821624 13.636635 7.863401 -0.091464 C 12.379740 19.964358 5.690799 -0.040525 C 7.801572 14.896233 9.391865 0.049846 C 7.557000 14.744865 8.025801 -0.134136 C 6.995034 13.601496 7.509944 0.121808 C 6.721608 12.590574 8.461140 -0.135737 C 6.979920 12.806814 9.788993 0.024488 C 7.812564 14.115066 11.700938 -0.375917 C 12.231348 8.998287 1.018066 -0.060615 C 7.948590 9.225339 3.052834 -0.062819 C 5.935680 10.895793 12.648040 -0.064665 C 10.221186 11.103924 10.450873 -0.063070 C 2.388012 10.444392 13.495518 -0.051456 C 9.788376 13.393365 1.039901 -0.091464 C 8.230260 7.065642 12.514299 -0.040525 C 12.808428 12.133767 2.568365 0.049846 C 13.053000 12.285135 1.202301 -0.134136 C 13.614966 13.428504 0.686444 0.121808 C 0.148392 14.439426 1.637640 -0.135737 C 13.630080 14.223186 2.965493 0.024488 C 12.797436 12.914934 4.877438 -0.375916 H 8.179422 24.862194 2.886340 0.123546 H 7.780962 25.108167 0.625033 0.134958 H 6.367116 1.738029 1.359241 0.150895 H 6.772446 1.373124 3.580973 0.121279 H 8.068128 25.519023 5.049390 0.174416 H 7.030758 26.646174 5.390565 0.176657 H 8.529792 -0.013515 5.124448 0.176057 H 12.430578 2.167806 9.709841 0.123546 H 12.829038 1.921833 7.448533 0.134958 H 0.502884 25.291971 8.182741 0.150895 H 0.097554 25.656876 10.404473 0.121279 H 12.541872 1.510977 11.872890 0.174416 H 13.579242 0.383826 12.214065 0.176657 H 12.080208 0.013515 11.947949 0.176057 H 5.560578 11.347194 3.937159 0.123546 H 5.959038 11.593167 6.198467 0.134958 H 7.372884 15.253029 5.464259 0.150895 H 6.967554 14.888124 3.242527 0.121279 H 5.671872 12.004023 1.774110 0.174416 H 6.709242 13.131174 1.432935 0.176657 H 5.210208 13.501485 1.699051 0.176057 H 1.309422 15.682806 10.760659 0.123546 H 0.910962 15.436833 13.021967 0.134958 H 13.237116 11.776971 12.287759 0.150895 H 13.642446 12.141876 10.066027 0.121279 H 1.198128 15.025977 8.597610 0.174416 H 0.160758 13.898826 8.256435 0.176657 H 1.659792 13.528515 8.522552 0.176057 H 5.560578 2.167806 10.760659 0.123546 H 5.959038 1.921833 13.021967 0.134959 H 7.372884 25.291971 12.287759 0.150895 H 6.967554 25.656876 10.066027 0.121279 H 5.671872 1.510977 8.597610 0.174416 H 6.709242 0.383826 8.256435 0.176657 H 5.210208 0.013515 8.522552 0.176057 H 1.309422 24.862194 3.937159 0.123546 H 0.910962 25.108167 6.198467 0.134959 H 13.237116 1.738029 5.464259 0.150895 H 13.642446 1.373124 3.242527 0.121279 H 1.198128 25.519023 1.774110 0.174416 H 0.160758 26.646174 1.432935 0.176657 H 1.659792 -0.013515 1.699051 0.176057 H 8.179422 15.682806 9.709841 0.123546 H 7.780962 15.436833 7.448533 0.134958 H 6.367116 11.776971 8.182741 0.150895 H 6.772446 12.141876 10.404473 0.121279 H 8.068128 15.025977 11.872890 0.174416 H 7.030758 13.898826 12.214065 0.176657 H 8.529792 13.528515 11.947949 0.176057 H 12.430578 11.347194 2.886340 0.123546 H 12.829038 11.593167 0.625033 0.134959 H 0.502884 15.253029 1.359241 0.150895 H 0.097554 14.888124 3.580973 0.121279 H 12.541872 12.004023 5.049390 0.174416 H 13.579242 13.131174 5.390565 0.176657 H 12.080208 13.501485 5.124448 0.176057 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 11.432779 23.646114 -0.031798 0.913254 239.766034 0.48425730E+04 0.18823565E+06 27.957908 21.092394 1.295586 2.090040 0.998744 78.619125 209.785780 0.457376 0.344514 -1.232934 0.000923 -0.010371 -0.001059 0.010465 0.003656 -0.006594 -0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269190 34.563357 -0.698654 -1.784495 33.489845 -1.028674 31.754368 -0.000001 2 Cd 6.454640 21.826455 1.866910 0.536840 231.228911 0.53259312E+04 0.21402154E+06 27.875861 22.416464 1.252873 2.009656 0.998552 90.784200 254.032694 0.430799 0.353810 -1.213229 -0.014280 -0.015291 -0.016208 0.026466 -0.173177 0.132953 -0.178022 0.077203 0.062346 -0.214931 -0.108233 0.323164 31.989252 28.732534 5.821729 -3.244219 39.639229 3.852995 27.595992 0.000034 3 Cd 3.033517 24.955448 12.157976 0.377990 250.426412 0.63997147E+04 0.26894250E+06 29.077230 24.367549 1.361507 2.009587 0.998795 96.447686 274.942627 0.418902 0.347932 -1.219737 -0.000475 -0.046047 0.002689 0.046128 0.024080 -0.016246 0.035821 -0.141279 -0.121151 -0.072817 -0.029646 0.102463 32.077811 37.193717 -2.054668 -0.775499 25.876223 0.345589 33.163494 -0.000006 4 Cd 9.177221 3.383886 6.791702 0.913254 239.766061 0.48425734E+04 0.18823567E+06 27.957910 21.092395 1.295586 2.090040 0.998744 78.619127 209.785788 0.457376 0.344514 -1.232934 -0.000923 0.010371 -0.001059 0.010465 0.003656 0.006594 0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269193 34.563360 -0.698654 1.784496 33.489847 1.028673 31.754372 -0.000001 5 Cd 0.415360 5.203545 8.690410 0.536840 231.228902 0.53259312E+04 0.21402154E+06 27.875860 22.416464 1.252872 2.009656 0.998552 90.784199 254.032689 0.430799 0.353810 -1.213229 0.014280 0.015291 -0.016208 0.026466 -0.173177 -0.132953 0.178022 0.077204 0.062346 -0.214931 -0.108233 0.323164 31.989250 28.732533 5.821732 3.244219 39.639223 -3.852996 27.595994 0.000035 6 Cd 3.836483 2.074553 5.334476 0.377990 250.426440 0.63997150E+04 0.26894252E+06 29.077232 24.367549 1.361507 2.009586 0.998795 96.447686 274.942629 0.418902 0.347932 -1.219736 0.000475 0.046047 0.002689 0.046128 0.024080 0.016246 -0.035821 -0.141279 -0.121150 -0.072817 -0.029646 0.102463 32.077815 37.193731 -2.054670 0.775499 25.876212 -0.345582 33.163501 -0.000006 7 Cd 2.307221 10.131114 6.855298 0.913254 239.766056 0.48425733E+04 0.18823566E+06 27.957910 21.092394 1.295586 2.090040 0.998744 78.619127 209.785786 0.457376 0.344514 -1.232934 -0.000923 -0.010371 0.001059 0.010465 -0.003656 -0.006594 0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269193 34.563359 0.698654 -1.784496 33.489847 1.028674 31.754372 -0.000001 8 Cd 7.285360 8.311455 4.956590 0.536840 231.228879 0.53259305E+04 0.21402151E+06 27.875858 22.416462 1.252873 2.009656 0.998552 90.784197 254.032676 0.430799 0.353810 -1.213229 0.014280 -0.015291 0.016208 0.026466 0.173177 0.132953 0.178022 0.077203 0.062346 -0.214931 -0.108233 0.323164 31.989247 28.732532 -5.821731 -3.244220 39.639218 -3.852995 27.595991 0.000035 9 Cd 10.706483 11.440448 8.312524 0.377990 250.426426 0.63997151E+04 0.26894252E+06 29.077231 24.367550 1.361507 2.009586 0.998795 96.447687 274.942634 0.418902 0.347932 -1.219736 0.000475 -0.046047 -0.002689 0.046127 -0.024080 -0.016246 -0.035821 -0.141278 -0.121150 -0.072817 -0.029646 0.102463 32.077813 37.193721 2.054668 -0.775501 25.876223 -0.345589 33.163494 -0.000006 10 Cd 4.562779 16.898886 0.031798 0.913254 239.766054 0.48425733E+04 0.18823566E+06 27.957910 21.092394 1.295586 2.090040 0.998744 78.619127 209.785787 0.457376 0.344514 -1.232934 0.000922 0.010371 0.001059 0.010465 -0.003656 0.006594 -0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269192 34.563358 0.698654 1.784495 33.489849 -1.028673 31.754369 -0.000001 11 Cd 13.324640 18.718545 11.780090 0.536840 231.228874 0.53259303E+04 0.21402149E+06 27.875858 22.416462 1.252873 2.009656 0.998552 90.784195 254.032672 0.430799 0.353810 -1.213229 -0.014280 0.015291 0.016208 0.026466 0.173177 -0.132953 -0.178022 0.077203 0.062346 -0.214931 -0.108234 0.323164 31.989247 28.732531 -5.821727 3.244219 39.639221 3.852994 27.595989 0.000034 12 Cd 9.903517 15.589552 1.489024 0.377990 250.426413 0.63997145E+04 0.26894249E+06 29.077230 24.367548 1.361507 2.009587 0.998795 96.447685 274.942623 0.418902 0.347932 -1.219737 -0.000475 0.046047 -0.002689 0.046127 -0.024080 0.016246 0.035821 -0.141279 -0.121150 -0.072817 -0.029646 0.102463 32.077812 37.193718 2.054668 0.775500 25.876221 0.345589 33.163495 -0.000006 13 Cd 2.307221 3.383886 0.031798 0.913254 239.766062 0.48425734E+04 0.18823567E+06 27.957911 21.092395 1.295586 2.090040 0.998744 78.619127 209.785790 0.457376 0.344514 -1.232934 -0.000923 0.010371 0.001059 0.010465 0.003656 -0.006594 -0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269194 34.563361 -0.698654 -1.784496 33.489849 -1.028673 31.754371 -0.000001 14 Cd 7.285360 5.203545 11.780090 0.536840 231.228879 0.53259303E+04 0.21402149E+06 27.875858 22.416461 1.252873 2.009656 0.998552 90.784196 254.032673 0.430799 0.353810 -1.213229 0.014280 0.015291 0.016208 0.026466 -0.173177 0.132953 -0.178022 0.077204 0.062345 -0.214931 -0.108233 0.323164 31.989248 28.732532 5.821728 -3.244219 39.639222 3.852994 27.595990 0.000035 15 Cd 10.706483 2.074553 1.489024 0.377990 250.426443 0.63997149E+04 0.26894251E+06 29.077232 24.367549 1.361507 2.009587 0.998795 96.447686 274.942629 0.418902 0.347932 -1.219736 0.000475 0.046046 -0.002689 0.046127 0.024080 -0.016246 0.035821 -0.141278 -0.121150 -0.072817 -0.029646 0.102463 32.077816 37.193731 -2.054669 -0.775497 25.876211 0.345581 33.163504 -0.000006 16 Cd 4.562779 23.646114 6.855298 0.913254 239.766046 0.48425732E+04 0.18823566E+06 27.957909 21.092394 1.295586 2.090040 0.998744 78.619126 209.785784 0.457376 0.344514 -1.232934 0.000923 -0.010371 0.001059 0.010465 0.003656 0.006594 0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269191 34.563358 -0.698653 1.784496 33.489845 1.028674 31.754370 -0.000001 17 Cd 13.324640 21.826455 4.956590 0.536840 231.228871 0.53259302E+04 0.21402149E+06 27.875857 22.416461 1.252873 2.009656 0.998552 90.784194 254.032665 0.430799 0.353810 -1.213229 -0.014280 -0.015291 0.016208 0.026466 -0.173177 -0.132953 0.178022 0.077204 0.062346 -0.214931 -0.108233 0.323164 31.989247 28.732531 5.821731 3.244220 39.639219 -3.852996 27.595990 0.000034 18 Cd 9.903517 24.955448 8.312524 0.377990 250.426422 0.63997151E+04 0.26894252E+06 29.077231 24.367550 1.361507 2.009586 0.998795 96.447687 274.942634 0.418902 0.347932 -1.219736 -0.000475 -0.046047 -0.002689 0.046127 0.024080 0.016246 -0.035821 -0.141279 -0.121151 -0.072817 -0.029646 0.102463 32.077812 37.193719 -2.054668 0.775501 25.876224 -0.345589 33.163493 -0.000006 19 Cd 11.432779 16.898886 6.791702 0.913254 239.766061 0.48425734E+04 0.18823567E+06 27.957910 21.092395 1.295586 2.090040 0.998744 78.619127 209.785789 0.457376 0.344514 -1.232934 0.000923 0.010371 -0.001059 0.010465 -0.003656 -0.006594 0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269193 34.563359 0.698654 -1.784496 33.489849 1.028673 31.754371 -0.000001 20 Cd 6.454640 18.718545 8.690410 0.536841 231.228860 0.53259300E+04 0.21402148E+06 27.875856 22.416461 1.252873 2.009656 0.998552 90.784193 254.032660 0.430799 0.353810 -1.213229 -0.014280 0.015291 -0.016208 0.026466 0.173177 0.132953 0.178022 0.077204 0.062345 -0.214931 -0.108233 0.323164 31.989245 28.732530 -5.821731 -3.244220 39.639216 -3.852996 27.595990 0.000034 21 Cd 3.033517 15.589552 5.334476 0.377990 250.426397 0.63997143E+04 0.26894248E+06 29.077229 24.367548 1.361507 2.009587 0.998795 96.447683 274.942616 0.418902 0.347932 -1.219737 -0.000475 0.046047 0.002689 0.046128 -0.024080 -0.016246 -0.035821 -0.141279 -0.121150 -0.072817 -0.029646 0.102463 32.077810 37.193717 2.054667 -0.775502 25.876221 -0.345590 33.163491 -0.000006 22 Cd 9.177221 10.131114 -0.031798 0.913254 239.766060 0.48425734E+04 0.18823567E+06 27.957910 21.092394 1.295586 2.090040 0.998744 78.619128 209.785789 0.457376 0.344514 -1.232934 -0.000923 -0.010371 -0.001059 0.010465 -0.003656 0.006594 -0.001768 0.014467 0.004030 -0.008781 -0.003080 0.011862 33.269192 34.563359 0.698654 1.784495 33.489848 -1.028674 31.754370 -0.000001 23 Cd 0.415360 8.311455 1.866910 0.536841 231.228827 0.53259287E+04 0.21402141E+06 27.875853 22.416457 1.252873 2.009656 0.998552 90.784189 254.032638 0.430799 0.353810 -1.213229 0.014280 -0.015291 -0.016208 0.026466 0.173177 -0.132953 -0.178022 0.077203 0.062346 -0.214931 -0.108233 0.323164 31.989242 28.732527 -5.821727 3.244219 39.639216 3.852994 27.595985 0.000035 24 Cd 3.836483 11.440448 12.157976 0.377990 250.426412 0.63997145E+04 0.26894249E+06 29.077230 24.367548 1.361507 2.009587 0.998795 96.447684 274.942621 0.418902 0.347932 -1.219737 0.000475 -0.046047 0.002689 0.046128 -0.024080 0.016246 0.035821 -0.141279 -0.121151 -0.072817 -0.029646 0.102463 32.077812 37.193718 2.054668 0.775501 25.876222 0.345589 33.163496 -0.000006 25 N 9.352818 22.948470 0.590915 -0.313335 43.312838 0.58711290E+03 0.14625815E+05 10.299282 8.011776 0.110915 2.026816 0.996863 30.025225 83.996390 0.599709 0.409984 -1.086897 -0.002258 -0.029945 -0.000188 0.030031 -0.074455 0.068735 0.033853 -0.121691 0.097874 -0.145431 0.065512 0.079919 11.660699 18.198092 3.024140 -4.084314 8.872406 -1.189891 7.911599 0.000007 26 N 12.289056 23.153898 2.101638 -0.317795 40.895619 0.56729993E+03 0.14044118E+05 9.963912 7.939552 0.057245 2.005185 0.997826 30.119280 84.637226 0.593764 0.416688 -1.079983 -0.003441 -0.026226 0.010029 0.028289 0.030144 -0.075699 0.081925 0.001421 -0.274470 -0.161667 0.075658 0.086010 11.008115 8.044077 -1.057374 3.811369 8.195731 -3.324480 16.784537 0.000004 27 N 13.583364 24.254019 12.937356 -0.325202 42.553702 0.60461771E+03 0.15179654E+05 10.197436 8.154122 0.088578 2.019162 0.997620 30.352317 85.366418 0.591589 0.412387 -1.084829 0.019449 -0.028767 -0.003780 0.034930 -0.024834 0.052223 0.007278 -0.190674 0.174208 -0.141484 0.069363 0.072120 11.425696 17.756026 2.956735 -2.964696 7.997058 -1.051011 8.524004 -0.000001 28 N 10.660866 24.381060 11.500327 -0.326102 40.957348 0.57358578E+03 0.14227113E+05 9.927870 7.950452 0.128728 2.024476 0.998241 30.245964 84.845232 0.597546 0.413254 -1.083117 -0.005293 -0.023022 -0.021974 0.032263 0.010890 -0.051497 0.049463 -0.006259 -0.394280 -0.155666 0.075056 0.080610 11.020734 8.115608 -0.714879 2.876913 7.469149 -3.027395 17.477443 -0.000001 29 N 5.179980 23.426901 0.511763 -0.316328 38.621902 0.57493532E+03 0.14294920E+05 9.628418 8.035129 -0.050307 1.969413 0.997504 30.325046 85.676469 0.584986 0.421112 -1.076071 -0.015034 -0.029409 -0.003249 0.033188 0.050312 -0.078104 0.041800 -0.053065 -0.031101 -0.121925 0.057222 0.064703 10.292565 10.783134 -3.108835 3.902065 10.171716 -3.452537 9.922844 0.000008 30 N 10.987878 25.819056 0.745126 -0.331088 39.606385 0.61702077E+03 0.15577121E+05 9.696611 8.237730 0.043529 1.998353 0.998021 30.689843 86.686582 0.588264 0.412427 -1.084299 -0.004426 0.013854 0.006460 0.015914 0.032135 0.012038 -0.056345 0.183927 0.163784 -0.141606 0.068362 0.073243 10.220070 8.090628 -1.332675 -0.586933 14.804559 2.600961 7.765023 -0.000011 31 N 11.937312 21.521286 12.869121 -0.306055 42.853142 0.54315847E+03 0.13306043E+05 10.313492 7.772464 -0.000859 1.994420 0.997116 29.705990 83.140169 0.599462 0.417083 -1.079324 -0.000057 -0.013995 0.001549 0.014081 0.086132 0.031258 -0.068954 0.125931 0.157921 -0.159930 0.076789 0.083141 12.141970 8.310100 -4.333161 -1.443607 20.215214 4.079099 7.900595 0.000020 32 N 7.507536 26.597520 3.395374 0.234274 21.224470 0.25405515E+03 0.50969222E+04 6.369575 5.078019 0.256466 2.231126 0.998601 19.899877 48.818823 0.802111 0.380620 -1.115135 0.008309 -0.000536 0.046033 0.046780 -0.029873 0.022188 -0.002349 -0.052848 0.178848 -0.072532 0.007835 0.064697 7.260837 4.147127 -1.309333 0.846279 6.582347 0.304088 11.053036 -0.000004 33 N 11.257182 4.081530 7.414415 -0.313335 43.312843 0.58711297E+03 0.14625817E+05 10.299282 8.011776 0.110915 2.026816 0.996863 30.025228 83.996396 0.599709 0.409984 -1.086897 0.002258 0.029945 -0.000188 0.030031 -0.074455 -0.068735 -0.033853 -0.121691 0.097874 -0.145431 0.065512 0.079919 11.660699 18.198091 3.024141 4.084313 8.872406 1.189891 7.911599 0.000007 34 N 8.320944 3.876102 8.925138 -0.317795 40.895621 0.56729995E+03 0.14044119E+05 9.963912 7.939552 0.057244 2.005185 0.997826 30.119281 84.637228 0.593764 0.416688 -1.079983 0.003441 0.026226 0.010029 0.028289 0.030144 0.075699 -0.081925 0.001421 -0.274470 -0.161667 0.075658 0.086010 11.008115 8.044077 -1.057374 -3.811368 8.195731 3.324480 16.784538 0.000004 35 N 7.026636 2.775981 6.113856 -0.325202 42.553711 0.60461782E+03 0.15179657E+05 10.197437 8.154122 0.088578 2.019162 0.997620 30.352320 85.366428 0.591589 0.412387 -1.084829 -0.019449 0.028767 -0.003780 0.034930 -0.024834 -0.052223 -0.007278 -0.190674 0.174208 -0.141484 0.069363 0.072120 11.425698 17.756030 2.956735 2.964697 7.997059 1.051011 8.524005 -0.000001 36 N 9.949134 2.648940 4.676827 -0.326102 40.957356 0.57358589E+03 0.14227116E+05 9.927871 7.950453 0.128728 2.024476 0.998241 30.245967 84.845243 0.597546 0.413254 -1.083117 0.005293 0.023022 -0.021974 0.032263 0.010890 0.051497 -0.049463 -0.006259 -0.394280 -0.155666 0.075056 0.080610 11.020735 8.115609 -0.714878 -2.876914 7.469150 3.027394 17.477447 -0.000001 37 N 1.690020 3.603099 7.335262 -0.316328 38.621879 0.57493488E+03 0.14294907E+05 9.628414 8.035127 -0.050307 1.969413 0.997504 30.325045 85.676466 0.584986 0.421112 -1.076071 0.015034 0.029409 -0.003249 0.033188 0.050312 0.078104 -0.041800 -0.053065 -0.031101 -0.121925 0.057222 0.064703 10.292561 10.783133 -3.108835 -3.902063 10.171712 3.452535 9.922837 0.000008 38 N 9.622122 1.210944 7.568626 -0.331089 39.606392 0.61702081E+03 0.15577123E+05 9.696612 8.237730 0.043530 1.998353 0.998021 30.689844 86.686587 0.588264 0.412427 -1.084299 0.004426 -0.013854 0.006460 0.015914 0.032135 -0.012038 0.056345 0.183928 0.163784 -0.141606 0.068362 0.073243 10.220072 8.090628 -1.332675 0.586933 14.804563 -2.600963 7.765024 -0.000011 39 N 8.672688 5.508714 6.045621 -0.306055 42.853138 0.54315841E+03 0.13306041E+05 10.313491 7.772463 -0.000859 1.994420 0.997116 29.705989 83.140163 0.599462 0.417083 -1.079324 0.000057 0.013995 0.001549 0.014081 0.086132 -0.031258 0.068954 0.125931 0.157921 -0.159930 0.076789 0.083141 12.141969 8.310100 -4.333160 1.443607 20.215212 -4.079098 7.900595 0.000020 40 N 13.102464 0.432480 10.218874 0.234274 21.224469 0.25405515E+03 0.50969220E+04 6.369574 5.078018 0.256466 2.231126 0.998601 19.899877 48.818821 0.802111 0.380620 -1.115135 -0.008309 0.000536 0.046033 0.046780 -0.029873 -0.022188 0.002349 -0.052848 0.178848 -0.072532 0.007835 0.064697 7.260836 4.147127 -1.309333 -0.846279 6.582346 -0.304087 11.053035 -0.000004 41 N 4.387182 9.433470 6.232585 -0.313335 43.312840 0.58711293E+03 0.14625816E+05 10.299283 8.011776 0.110915 2.026816 0.996863 30.025226 83.996394 0.599709 0.409984 -1.086897 0.002258 -0.029945 0.000188 0.030031 0.074455 0.068735 -0.033852 -0.121691 0.097874 -0.145431 0.065512 0.079919 11.660699 18.198092 -3.024141 -4.084314 8.872406 1.189891 7.911599 0.000007 42 N 1.450944 9.638898 4.721862 -0.317795 40.895627 0.56730006E+03 0.14044122E+05 9.963914 7.939553 0.057244 2.005185 0.997826 30.119283 84.637240 0.593764 0.416688 -1.079983 0.003441 -0.026226 -0.010029 0.028289 -0.030144 -0.075699 -0.081925 0.001421 -0.274470 -0.161667 0.075658 0.086010 11.008117 8.044078 1.057374 3.811369 8.195732 3.324481 16.784541 0.000004 43 N 0.156636 10.739019 7.533144 -0.325202 42.553708 0.60461779E+03 0.15179656E+05 10.197437 8.154123 0.088578 2.019162 0.997620 30.352319 85.366427 0.591589 0.412387 -1.084829 -0.019449 -0.028767 0.003780 0.034930 0.024834 0.052223 -0.007278 -0.190674 0.174208 -0.141484 0.069363 0.072120 11.425698 17.756029 -2.956736 -2.964697 7.997059 1.051011 8.524005 -0.000001 44 N 3.079134 10.866060 8.970173 -0.326102 40.957348 0.57358576E+03 0.14227112E+05 9.927870 7.950453 0.128728 2.024476 0.998241 30.245963 84.845231 0.597546 0.413254 -1.083117 0.005293 -0.023022 0.021974 0.032263 -0.010890 -0.051497 -0.049463 -0.006259 -0.394280 -0.155666 0.075056 0.080610 11.020734 8.115608 0.714878 2.876913 7.469149 3.027395 17.477445 -0.000001 45 N 8.560020 9.911901 6.311738 -0.316328 38.621882 0.57493496E+03 0.14294910E+05 9.628415 8.035127 -0.050307 1.969412 0.997504 30.325048 85.676476 0.584986 0.421112 -1.076071 0.015034 -0.029409 0.003249 0.033188 -0.050312 -0.078104 -0.041800 -0.053065 -0.031101 -0.121925 0.057222 0.064703 10.292561 10.783133 3.108835 3.902062 10.171713 3.452535 9.922837 0.000008 46 N 2.752122 12.304056 6.078374 -0.331088 39.606393 0.61702084E+03 0.15577123E+05 9.696612 8.237730 0.043529 1.998353 0.998021 30.689845 86.686589 0.588264 0.412426 -1.084299 0.004426 0.013854 -0.006460 0.015914 -0.032135 0.012038 0.056345 0.183928 0.163784 -0.141606 0.068363 0.073243 10.220071 8.090628 1.332675 -0.586933 14.804562 -2.600962 7.765024 -0.000011 47 N 1.802688 8.006286 7.601379 -0.306055 42.853142 0.54315847E+03 0.13306043E+05 10.313492 7.772464 -0.000859 1.994420 0.997116 29.705990 83.140170 0.599462 0.417083 -1.079324 0.000057 -0.013995 -0.001549 0.014081 -0.086132 0.031258 0.068954 0.125931 0.157921 -0.159930 0.076789 0.083141 12.141970 8.310101 4.333161 -1.443607 20.215215 -4.079099 7.900596 0.000020 48 N 6.232464 13.082520 3.428126 0.234274 21.224469 0.25405514E+03 0.50969220E+04 6.369574 5.078018 0.256466 2.231126 0.998601 19.899877 48.818822 0.802111 0.380620 -1.115135 -0.008309 -0.000536 -0.046033 0.046780 0.029873 0.022188 0.002349 -0.052848 0.178848 -0.072532 0.007835 0.064697 7.260836 4.147127 1.309333 0.846279 6.582346 -0.304087 11.053035 -0.000004 49 N 2.482818 17.596530 13.056085 -0.313335 43.312836 0.58711286E+03 0.14625814E+05 10.299282 8.011775 0.110915 2.026816 0.996863 30.025224 83.996386 0.599709 0.409984 -1.086897 -0.002258 0.029945 0.000188 0.030031 0.074455 -0.068735 0.033853 -0.121691 0.097874 -0.145431 0.065512 0.079919 11.660699 18.198091 -3.024140 4.084313 8.872406 -1.189891 7.911599 0.000007 50 N 5.419056 17.391102 11.545362 -0.317795 40.895621 0.56729997E+03 0.14044119E+05 9.963913 7.939552 0.057244 2.005185 0.997826 30.119281 84.637230 0.593764 0.416688 -1.079983 -0.003441 0.026226 -0.010030 0.028289 -0.030144 0.075699 0.081925 0.001421 -0.274470 -0.161667 0.075658 0.086010 11.008115 8.044077 1.057374 -3.811369 8.195731 -3.324480 16.784537 0.000004 51 N 6.713364 16.290981 0.709644 -0.325202 42.553706 0.60461777E+03 0.15179656E+05 10.197436 8.154122 0.088578 2.019162 0.997620 30.352319 85.366424 0.591589 0.412387 -1.084829 0.019449 0.028767 0.003780 0.034930 0.024834 -0.052223 0.007278 -0.190674 0.174208 -0.141484 0.069363 0.072120 11.425697 17.756027 -2.956735 2.964696 7.997058 -1.051011 8.524004 -0.000001 52 N 3.790866 16.163940 2.146673 -0.326102 40.957351 0.57358583E+03 0.14227114E+05 9.927870 7.950453 0.128728 2.024476 0.998241 30.245965 84.845237 0.597546 0.413254 -1.083117 -0.005293 0.023023 0.021974 0.032263 -0.010890 0.051497 0.049463 -0.006259 -0.394280 -0.155666 0.075056 0.080610 11.020734 8.115608 0.714879 -2.876914 7.469150 -3.027395 17.477444 -0.000001 53 N 12.049980 17.118099 13.135237 -0.316328 38.621905 0.57493538E+03 0.14294922E+05 9.628418 8.035130 -0.050307 1.969412 0.997504 30.325048 85.676475 0.584986 0.421112 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206 H 12.080208 0.013515 11.947949 0.176057 0.928138 0.68416650E+01 0.65499903E+02 1.670513 1.603807 -1.135465 2.374850 0.996712 3.404289 9.851237 0.453789 1.409852 -0.682365 -0.017723 -0.012761 0.012486 0.025157 0.005377 -0.001199 0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 0.427772 -0.265153 1.626036 -0.172310 1.578863 -0.000005 207 H 5.560578 11.347194 3.937159 0.123546 1.118102 0.82897940E+01 0.82369280E+02 1.808992 1.707949 -1.080259 2.382711 0.997337 3.480477 9.904051 0.467140 1.319585 -0.701299 -0.024352 -0.041632 -0.011132 0.049499 0.014025 0.006781 0.005318 -0.007281 0.006618 -0.015876 -0.002003 0.017879 1.839931 1.592731 0.346517 0.130410 2.174330 0.246816 1.752732 -0.000002 208 H 5.959038 11.593167 6.198467 0.134958 0.870143 0.62213575E+01 0.58637421E+02 1.628991 1.554129 -1.319436 2.270892 0.993899 3.695540 10.896282 0.446371 1.455862 -0.671429 -0.010046 -0.026056 0.026839 0.038732 0.002927 -0.001439 -0.006862 -0.006635 0.029532 -0.009430 -0.003929 0.013359 1.660272 1.402974 0.172026 -0.048163 1.761827 -0.276189 1.816013 -0.000002 209 H 7.372884 15.253029 5.464259 0.150895 0.919082 0.65944539E+01 0.62034902E+02 1.607094 1.540098 -0.875937 2.499867 0.999251 3.217051 8.979823 0.482725 1.348805 -0.695742 0.015796 0.039295 0.011368 0.043850 0.007649 0.004523 -0.001584 -0.023242 0.000400 -0.015450 0.001601 0.013850 1.623685 1.435932 0.251620 0.127706 1.785439 0.222613 1.649685 -0.000002 210 H 6.967554 14.888124 3.242527 0.121279 1.068175 0.76801590E+01 0.75499721E+02 1.799656 1.674244 -1.229385 2.305719 0.995218 3.665264 10.662743 0.455231 1.368670 -0.689114 0.009431 0.039950 -0.021261 0.046228 0.008038 0.004769 0.003185 -0.030442 0.002897 -0.018484 0.000660 0.017823 1.861441 1.484139 0.183066 -0.144042 1.891570 -0.525063 2.208615 -0.000003 211 H 5.671872 12.004023 1.774110 0.174416 0.934328 0.69805820E+01 0.66662357E+02 1.638279 1.591146 -0.940063 2.470002 0.998841 3.236371 9.126178 0.471582 1.360066 -0.693733 -0.006491 -0.022121 -0.010510 0.025336 0.005418 0.000940 -0.002040 -0.013981 0.000247 -0.009149 0.000049 0.009100 1.645517 1.383620 0.167144 0.058389 1.980129 0.187756 1.572803 -0.000003 212 H 6.709242 13.131174 1.432935 0.176657 0.810892 0.57725041E+01 0.53369718E+02 1.568759 1.505204 -1.172905 2.362728 0.995477 3.424471 9.983136 0.450109 1.471831 -0.669953 0.014917 0.001732 -0.018502 0.023830 0.003129 -0.002106 -0.000624 0.013078 0.021562 -0.010844 0.002607 0.008237 1.611969 1.816322 0.117236 -0.420052 1.285302 -0.082612 1.734281 -0.000004 213 H 5.210208 13.501485 1.699051 0.176057 0.928138 0.68416637E+01 0.65499891E+02 1.670513 1.603807 -1.135465 2.374850 0.996712 3.404289 9.851239 0.453789 1.409852 -0.682365 -0.017723 0.012761 -0.012486 0.025157 -0.005376 0.001199 0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 -0.427772 0.265153 1.626036 -0.172310 1.578863 -0.000005 214 H 1.309422 15.682806 10.760659 0.123546 1.118102 0.82897899E+01 0.82369229E+02 1.808992 1.707949 -1.080259 2.382711 0.997337 3.480476 9.904048 0.467140 1.319585 -0.701299 0.024352 0.041632 -0.011132 0.049499 0.014025 -0.006781 -0.005318 -0.007281 0.006618 -0.015876 -0.002003 0.017879 1.839930 1.592731 0.346517 -0.130410 2.174329 -0.246816 1.752731 -0.000002 215 H 0.910962 15.436833 13.021967 0.134958 0.870143 0.62213566E+01 0.58637412E+02 1.628991 1.554129 -1.319436 2.270892 0.993899 3.695540 10.896283 0.446371 1.455862 -0.671429 0.010046 0.026056 0.026839 0.038732 0.002927 0.001439 0.006862 -0.006635 0.029532 -0.009430 -0.003929 0.013359 1.660272 1.402974 0.172026 0.048163 1.761827 0.276189 1.816013 -0.000002 216 H 13.237116 11.776971 12.287759 0.150895 0.919082 0.65944543E+01 0.62034905E+02 1.607094 1.540098 -0.875936 2.499867 0.999251 3.217051 8.979822 0.482725 1.348805 -0.695742 -0.015796 -0.039295 0.011368 0.043850 0.007649 -0.004523 0.001584 -0.023242 0.000400 -0.015450 0.001601 0.013850 1.623685 1.435931 0.251620 -0.127706 1.785438 -0.222613 1.649685 -0.000002 217 H 13.642446 12.141876 10.066027 0.121279 1.068175 0.76801539E+01 0.75499666E+02 1.799656 1.674245 -1.229384 2.305719 0.995218 3.665263 10.662743 0.455231 1.368671 -0.689114 -0.009431 -0.039950 -0.021261 0.046228 0.008038 -0.004769 -0.003185 -0.030442 0.002897 -0.018484 0.000660 0.017823 1.861441 1.484139 0.183066 0.144042 1.891570 0.525063 2.208615 -0.000003 218 H 1.198128 15.025977 8.597610 0.174416 0.934328 0.69805835E+01 0.66662375E+02 1.638280 1.591146 -0.940063 2.470001 0.998841 3.236371 9.126178 0.471582 1.360066 -0.693733 0.006491 0.022121 -0.010510 0.025336 0.005418 -0.000940 0.002040 -0.013981 0.000247 -0.009149 0.000049 0.009100 1.645517 1.383620 0.167144 -0.058389 1.980129 -0.187756 1.572803 -0.000003 219 H 0.160758 13.898826 8.256435 0.176657 0.810892 0.57725096E+01 0.53369776E+02 1.568759 1.505204 -1.172905 2.362728 0.995477 3.424472 9.983136 0.450109 1.471830 -0.669953 -0.014917 -0.001732 -0.018502 0.023830 0.003129 0.002106 0.000624 0.013078 0.021562 -0.010844 0.002607 0.008237 1.611969 1.816322 0.117236 0.420052 1.285302 0.082612 1.734282 -0.000004 220 H 1.659792 13.528515 8.522552 0.176057 0.928138 0.68416630E+01 0.65499882E+02 1.670513 1.603806 -1.135465 2.374850 0.996712 3.404289 9.851238 0.453789 1.409852 -0.682365 0.017723 -0.012761 -0.012486 0.025157 -0.005376 -0.001199 -0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 -0.427772 -0.265152 1.626036 0.172309 1.578862 -0.000005 221 H 5.560578 2.167806 10.760659 0.123546 1.118102 0.82897899E+01 0.82369229E+02 1.808992 1.707949 -1.080259 2.382711 0.997337 3.480476 9.904048 0.467140 1.319585 -0.701299 -0.024352 0.041632 -0.011132 0.049499 -0.014025 0.006781 -0.005318 -0.007281 0.006618 -0.015876 -0.002003 0.017879 1.839930 1.592731 -0.346517 0.130410 2.174329 -0.246816 1.752731 -0.000002 222 H 5.959038 1.921833 13.021967 0.134959 0.870143 0.62213530E+01 0.58637373E+02 1.628990 1.554129 -1.319435 2.270892 0.993899 3.695539 10.896282 0.446371 1.455863 -0.671428 -0.010046 0.026056 0.026839 0.038732 -0.002927 -0.001439 0.006862 -0.006635 0.029532 -0.009430 -0.003929 0.013359 1.660271 1.402974 -0.172026 -0.048163 1.761827 0.276189 1.816013 -0.000002 223 H 7.372884 25.291971 12.287759 0.150895 0.919082 0.65944505E+01 0.62034866E+02 1.607095 1.540098 -0.875937 2.499867 0.999251 3.217050 8.979822 0.482725 1.348806 -0.695742 0.015796 -0.039295 0.011368 0.043850 -0.007649 0.004523 0.001584 -0.023242 0.000400 -0.015450 0.001601 0.013850 1.623685 1.435932 -0.251620 0.127706 1.785439 -0.222613 1.649685 -0.000002 224 H 6.967554 25.656876 10.066027 0.121279 1.068175 0.76801539E+01 0.75499666E+02 1.799656 1.674245 -1.229384 2.305719 0.995218 3.665263 10.662743 0.455231 1.368671 -0.689114 0.009431 -0.039950 -0.021261 0.046228 -0.008038 0.004769 -0.003185 -0.030442 0.002897 -0.018484 0.000660 0.017823 1.861441 1.484139 -0.183066 -0.144042 1.891570 0.525063 2.208615 -0.000003 225 H 5.671872 1.510977 8.597610 0.174416 0.934328 0.69805822E+01 0.66662359E+02 1.638280 1.591146 -0.940063 2.470001 0.998841 3.236371 9.126178 0.471582 1.360066 -0.693733 -0.006491 0.022121 -0.010510 0.025336 -0.005418 0.000940 0.002040 -0.013981 0.000247 -0.009149 0.000049 0.009100 1.645517 1.383620 -0.167144 0.058389 1.980129 -0.187756 1.572803 -0.000003 226 H 6.709242 0.383826 8.256435 0.176657 0.810892 0.57725088E+01 0.53369768E+02 1.568760 1.505204 -1.172906 2.362727 0.995477 3.424472 9.983137 0.450109 1.471830 -0.669953 0.014917 -0.001732 -0.018502 0.023830 -0.003129 -0.002106 0.000624 0.013078 0.021562 -0.010844 0.002607 0.008237 1.611969 1.816322 -0.117236 -0.420052 1.285302 0.082612 1.734282 -0.000004 227 H 5.210208 0.013515 8.522552 0.176057 0.928138 0.68416685E+01 0.65499942E+02 1.670513 1.603807 -1.135465 2.374850 0.996712 3.404290 9.851239 0.453789 1.409851 -0.682365 -0.017723 -0.012761 -0.012486 0.025157 0.005376 0.001199 -0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 0.427772 0.265152 1.626036 0.172309 1.578862 -0.000005 228 H 1.309422 24.862194 3.937159 0.123546 1.118102 0.82897896E+01 0.82369228E+02 1.808992 1.707949 -1.080259 2.382711 0.997337 3.480476 9.904049 0.467140 1.319585 -0.701299 0.024352 -0.041632 -0.011132 0.049499 -0.014025 -0.006781 0.005318 -0.007281 0.006618 -0.015876 -0.002003 0.017879 1.839931 1.592731 -0.346517 -0.130410 2.174330 0.246816 1.752731 -0.000002 229 H 0.910962 25.108167 6.198467 0.134959 0.870143 0.62213530E+01 0.58637373E+02 1.628990 1.554129 -1.319436 2.270892 0.993899 3.695539 10.896282 0.446371 1.455863 -0.671428 0.010046 -0.026056 0.026839 0.038732 -0.002927 0.001439 -0.006862 -0.006635 0.029532 -0.009430 -0.003929 0.013359 1.660271 1.402974 -0.172026 0.048163 1.761827 -0.276189 1.816013 -0.000002 230 H 13.237116 1.738029 5.464259 0.150895 0.919082 0.65944539E+01 0.62034902E+02 1.607094 1.540098 -0.875937 2.499867 0.999251 3.217051 8.979823 0.482725 1.348805 -0.695742 -0.015796 0.039295 0.011368 0.043850 -0.007649 -0.004523 -0.001584 -0.023242 0.000400 -0.015450 0.001601 0.013850 1.623685 1.435932 -0.251620 -0.127706 1.785439 0.222613 1.649685 -0.000002 231 H 13.642446 1.373124 3.242527 0.121279 1.068175 0.76801590E+01 0.75499721E+02 1.799656 1.674244 -1.229385 2.305719 0.995218 3.665264 10.662743 0.455231 1.368670 -0.689114 -0.009431 0.039950 -0.021261 0.046228 -0.008038 -0.004769 0.003185 -0.030442 0.002897 -0.018484 0.000660 0.017823 1.861441 1.484139 -0.183066 0.144042 1.891570 -0.525063 2.208615 -0.000003 232 H 1.198128 25.519023 1.774110 0.174416 0.934328 0.69805821E+01 0.66662358E+02 1.638279 1.591146 -0.940063 2.470002 0.998841 3.236371 9.126178 0.471582 1.360066 -0.693733 0.006491 -0.022121 -0.010510 0.025336 -0.005418 -0.000940 -0.002040 -0.013981 0.000247 -0.009149 0.000049 0.009100 1.645517 1.383620 -0.167144 -0.058389 1.980129 0.187756 1.572803 -0.000003 233 H 0.160758 26.646174 1.432935 0.176657 0.810892 0.57725078E+01 0.53369759E+02 1.568760 1.505205 -1.172906 2.362727 0.995477 3.424472 9.983138 0.450109 1.471830 -0.669953 -0.014917 0.001732 -0.018502 0.023830 -0.003129 0.002106 -0.000624 0.013078 0.021562 -0.010844 0.002607 0.008237 1.611969 1.816322 -0.117236 0.420052 1.285302 -0.082612 1.734282 -0.000004 234 H 1.659792 -0.013515 1.699051 0.176057 0.928138 0.68416643E+01 0.65499897E+02 1.670513 1.603807 -1.135465 2.374850 0.996712 3.404289 9.851238 0.453789 1.409852 -0.682365 0.017723 0.012761 -0.012486 0.025157 0.005376 -0.001199 0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 0.427772 -0.265153 1.626036 -0.172310 1.578863 -0.000005 235 H 8.179422 15.682806 9.709841 0.123546 1.118102 0.82897893E+01 0.82369226E+02 1.808992 1.707949 -1.080259 2.382711 0.997337 3.480476 9.904050 0.467140 1.319585 -0.701299 0.024352 0.041632 0.011132 0.049499 0.014025 0.006781 0.005318 -0.007281 0.006618 -0.015876 -0.002003 0.017879 1.839931 1.592731 0.346517 0.130410 2.174330 0.246816 1.752732 -0.000002 236 H 7.780962 15.436833 7.448533 0.134958 0.870143 0.62213575E+01 0.58637421E+02 1.628991 1.554129 -1.319436 2.270892 0.993899 3.695540 10.896282 0.446371 1.455862 -0.671429 0.010046 0.026056 -0.026839 0.038732 0.002927 -0.001439 -0.006862 -0.006635 0.029532 -0.009430 -0.003929 0.013359 1.660272 1.402974 0.172026 -0.048163 1.761827 -0.276189 1.816013 -0.000002 237 H 6.367116 11.776971 8.182741 0.150895 0.919082 0.65944505E+01 0.62034866E+02 1.607095 1.540098 -0.875936 2.499867 0.999251 3.217050 8.979822 0.482725 1.348806 -0.695742 -0.015796 -0.039295 -0.011368 0.043850 0.007649 0.004523 -0.001584 -0.023242 0.000400 -0.015450 0.001601 0.013850 1.623685 1.435932 0.251620 0.127706 1.785439 0.222613 1.649685 -0.000002 238 H 6.772446 12.141876 10.404473 0.121279 1.068175 0.76801590E+01 0.75499721E+02 1.799656 1.674244 -1.229385 2.305719 0.995218 3.665264 10.662743 0.455231 1.368670 -0.689114 -0.009431 -0.039950 0.021261 0.046228 0.008038 0.004769 0.003185 -0.030442 0.002897 -0.018484 0.000660 0.017823 1.861441 1.484139 0.183066 -0.144042 1.891570 -0.525063 2.208615 -0.000003 239 H 8.068128 15.025977 11.872890 0.174416 0.934328 0.69805825E+01 0.66662361E+02 1.638279 1.591146 -0.940063 2.470002 0.998841 3.236371 9.126177 0.471582 1.360065 -0.693733 0.006491 0.022121 0.010510 0.025336 0.005418 0.000940 -0.002040 -0.013981 0.000247 -0.009149 0.000049 0.009100 1.645517 1.383619 0.167144 0.058389 1.980128 0.187756 1.572803 -0.000003 240 H 7.030758 13.898826 12.214065 0.176657 0.810892 0.57725087E+01 0.53369767E+02 1.568759 1.505204 -1.172906 2.362728 0.995477 3.424472 9.983137 0.450109 1.471830 -0.669953 -0.014917 -0.001732 0.018502 0.023830 0.003129 -0.002106 -0.000624 0.013078 0.021562 -0.010844 0.002607 0.008237 1.611969 1.816322 0.117236 -0.420052 1.285302 -0.082612 1.734282 -0.000004 241 H 8.529792 13.528515 11.947949 0.176057 0.928139 0.68416685E+01 0.65499942E+02 1.670513 1.603807 -1.135465 2.374850 0.996712 3.404290 9.851239 0.453789 1.409851 -0.682365 0.017723 -0.012761 0.012486 0.025157 -0.005376 0.001199 0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 -0.427772 0.265153 1.626036 -0.172310 1.578863 -0.000005 242 H 12.430578 11.347194 2.886340 0.123546 1.118102 0.82897870E+01 0.82369197E+02 1.808992 1.707948 -1.080259 2.382711 0.997337 3.480476 9.904049 0.467140 1.319585 -0.701299 -0.024352 -0.041632 0.011132 0.049499 0.014025 -0.006781 -0.005318 -0.007281 0.006618 -0.015876 -0.002003 0.017879 1.839930 1.592731 0.346517 -0.130409 2.174330 -0.246816 1.752731 -0.000002 243 H 12.829038 11.593167 0.625033 0.134959 0.870143 0.62213539E+01 0.58637382E+02 1.628990 1.554129 -1.319435 2.270892 0.993899 3.695539 10.896281 0.446371 1.455862 -0.671428 -0.010046 -0.026056 -0.026839 0.038732 0.002927 0.001439 0.006862 -0.006635 0.029532 -0.009430 -0.003929 0.013359 1.660271 1.402974 0.172026 0.048163 1.761827 0.276189 1.816013 -0.000002 244 H 0.502884 15.253029 1.359241 0.150895 0.919082 0.65944505E+01 0.62034866E+02 1.607095 1.540098 -0.875936 2.499867 0.999251 3.217050 8.979822 0.482725 1.348806 -0.695742 0.015796 0.039295 -0.011368 0.043850 0.007649 -0.004523 0.001584 -0.023242 0.000400 -0.015450 0.001601 0.013850 1.623685 1.435932 0.251620 -0.127706 1.785439 -0.222613 1.649685 -0.000002 245 H 0.097554 14.888124 3.580973 0.121279 1.068175 0.76801583E+01 0.75499715E+02 1.799656 1.674245 -1.229385 2.305719 0.995218 3.665264 10.662744 0.455231 1.368670 -0.689114 0.009431 0.039950 0.021261 0.046228 0.008038 -0.004769 -0.003185 -0.030442 0.002897 -0.018484 0.000660 0.017823 1.861441 1.484139 0.183066 0.144042 1.891570 0.525063 2.208615 -0.000003 246 H 12.541872 12.004023 5.049390 0.174416 0.934328 0.69805831E+01 0.66662372E+02 1.638280 1.591147 -0.940063 2.470001 0.998841 3.236371 9.126179 0.471582 1.360066 -0.693733 -0.006491 -0.022121 0.010510 0.025336 0.005418 -0.000940 0.002040 -0.013981 0.000247 -0.009149 0.000049 0.009100 1.645517 1.383620 0.167144 -0.058389 1.980129 -0.187756 1.572803 -0.000003 247 H 13.579242 13.131174 5.390565 0.176657 0.810892 0.57725079E+01 0.53369760E+02 1.568760 1.505205 -1.172906 2.362727 0.995477 3.424472 9.983138 0.450109 1.471830 -0.669953 0.014917 0.001732 0.018502 0.023830 0.003129 0.002106 0.000624 0.013078 0.021562 -0.010844 0.002607 0.008237 1.611969 1.816323 0.117236 0.420052 1.285302 0.082612 1.734282 -0.000004 248 H 12.080208 13.501485 5.124448 0.176057 0.928138 0.68416637E+01 0.65499892E+02 1.670513 1.603807 -1.135466 2.374850 0.996712 3.404289 9.851239 0.453789 1.409852 -0.682365 -0.017723 0.012761 0.012486 0.025157 -0.005376 -0.001199 -0.000407 0.004090 0.000968 -0.006076 0.000377 0.005699 1.704597 1.908893 -0.427772 -0.265152 1.626037 0.172309 1.578862 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000154 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= 160704 The rms potential error without charges in kcal/mol is= 4.84409 The rms potential error with partial charges in kcal/mol is= 1.61716 The RRMSE value at monopole order= 0.33384 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.62352 The RRMSE value at monopole order with cloud penetration is= 0.33516 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30080 The RRMSE value at dipole order= 0.06210 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28981 The RRMSE value at dipole order with cloud penetration= 0.05983 ****************************************************** 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.