296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.374000 0.000000 0.000000 }, { 0.000000 14.887400 0.000000 }, { -5.696994 0.000000 14.277455 }] Cd 14.833674 1.289695 2.546241 0.856961 Cd 12.771869 4.709778 7.775074 0.914617 Cd -0.752370 2.697150 10.641273 0.900331 Cd 15.152866 6.243627 1.622490 0.896353 Cd 1.691829 1.289695 4.592486 0.856960 Cd -1.943360 4.709778 13.641109 0.914619 Cd 11.580879 2.697150 10.774910 0.900330 Cd 1.372637 6.243627 5.516238 0.896352 Cd -1.156668 13.597705 11.731214 0.856961 Cd 0.905137 10.177622 6.502381 0.914618 Cd 14.429376 12.190250 3.636182 0.900330 Cd -1.475860 8.643773 12.654965 0.896353 Cd 11.985177 13.597705 9.684969 0.856961 Cd 15.620366 10.177622 0.636346 0.914619 Cd 2.096127 12.190250 3.502545 0.900332 Cd 12.304369 8.643773 8.761217 0.896352 C 12.819896 1.481296 7.938265 0.597461 C 13.247489 1.838594 6.594756 -0.032794 C 13.593728 1.153773 5.445421 -0.003290 C 13.785729 14.604539 5.109901 0.582469 C 13.653064 3.255874 4.995682 0.189569 C 11.798668 5.937095 10.672398 0.584848 C 11.179153 5.578309 11.953085 -0.028951 C 10.689884 6.304814 13.048166 0.005133 C 10.596803 7.736982 13.373692 0.583503 C 10.416742 4.193781 13.412241 0.170449 C 16.420049 4.053839 2.785531 0.564953 C 17.289640 3.057872 3.252404 0.014645 C 9.610427 5.496428 7.989664 0.110237 C 8.280549 5.731649 7.719820 -0.206701 C 7.802932 5.350532 6.513375 0.104587 C 8.608814 4.740148 5.639595 -0.212163 C 9.956705 4.597229 5.980826 0.069668 C 6.345069 5.541090 6.204982 0.087937 C 5.395607 5.474097 7.268652 -0.207705 C 4.040426 5.661678 6.960259 0.088545 C 4.522760 5.987712 4.741543 0.096494 C 5.872346 5.829906 4.932861 -0.208945 C 2.519488 2.913464 11.296322 0.089307 C 3.762556 2.746725 11.924530 -0.225888 C 3.764714 2.119966 13.152392 0.095793 C 2.556275 1.668878 13.646391 -0.192974 C 1.400612 1.829661 12.949652 0.087167 C 5.032296 1.956204 13.913380 0.094636 C 6.223976 1.685254 13.359415 -0.203449 C 7.351606 1.511071 14.087565 0.099942 C 11.857151 1.871346 1.713295 0.078847 C 10.707644 2.033619 1.035115 -0.198550 C -1.991387 1.481296 13.477918 0.597462 C 3.278014 1.838594 0.543971 -0.032794 C 2.931775 1.153773 1.693306 -0.003290 C 2.739774 14.604539 2.028826 0.582469 C 2.872439 3.255874 2.143046 0.189569 C -0.970159 5.937095 10.743785 0.584849 C -0.350644 5.578309 9.463097 -0.028951 C 0.138625 6.304814 8.368016 0.005133 C 0.231706 7.736982 8.042490 0.583503 C 0.411767 4.193781 8.003941 0.170450 C 0.105454 4.053839 4.353196 0.564952 C -0.764137 3.057872 3.886323 0.014644 C 1.218082 5.496428 13.426519 0.110239 C 2.547960 5.731649 13.696363 -0.206708 C 8.722571 5.350532 0.625353 0.104585 C 7.916689 4.740148 1.499133 -0.212164 C 6.568798 4.597229 1.157902 0.069665 C 10.180434 5.541090 0.933746 0.087928 C 5.432902 5.474097 14.147530 -0.207707 C 12.485077 5.661678 0.178468 0.088540 C 12.002743 5.987712 2.397185 0.096491 C 10.653157 5.829906 2.205867 -0.208947 C 8.309021 2.913464 10.119860 0.089309 C 7.065953 2.746725 9.491652 -0.225884 C 7.063795 2.119966 8.263791 0.095803 C 8.272234 1.668878 7.769791 -0.192974 C 9.427897 1.829661 8.466531 0.087172 C 5.796213 1.956204 7.502803 0.094648 C 4.604533 1.685254 8.056768 -0.203450 C 3.476903 1.511071 7.328618 0.099947 C 4.668352 1.871346 5.425433 0.078848 C 5.817859 2.033619 6.103612 -0.198548 C 0.857110 13.406104 6.339190 0.597462 C 0.429517 13.048806 7.682699 -0.032794 C 0.083278 13.733626 8.832034 -0.003290 C -0.108723 0.282861 9.167554 0.582469 C 0.023942 11.631526 9.281773 0.189570 C 1.878338 8.950305 3.605057 0.584848 C 2.497853 9.309091 2.324370 -0.028951 C 2.987122 8.582586 1.229289 0.005133 C 3.080203 7.150418 0.903763 0.583503 C 3.260264 10.693619 0.865214 0.170450 C -2.743043 10.833561 11.491924 0.564952 C -3.612634 11.829528 11.025051 0.014645 C 4.066579 9.390972 6.287791 0.110236 C 5.396457 9.155751 6.557635 -0.206705 C 5.874074 9.536868 7.764080 0.104587 C 5.068192 10.147252 8.637860 -0.212165 C 3.720301 10.290171 8.296629 0.069665 C 7.331937 9.346310 8.072473 0.087935 C 8.281399 9.413303 7.008803 -0.207707 C 9.636580 9.225722 7.317196 0.088542 C 9.154246 8.899688 9.535912 0.096493 C 7.804660 9.057494 9.344594 -0.208948 C 11.157518 11.973936 2.981133 0.089313 C 9.914450 12.140675 2.352925 -0.225879 C 9.912292 12.767434 1.125063 0.095802 C 11.120731 13.218522 0.631064 -0.192972 C 12.276394 13.057739 1.327803 0.087176 C 8.644710 12.931196 0.364075 0.094650 C 7.453030 13.202146 0.918040 -0.203449 C 6.325400 13.376329 0.189890 0.099953 C 1.819855 13.016054 12.564160 0.078852 C 2.969362 12.853781 13.242340 -0.198545 C 15.668393 13.406104 0.799537 0.597462 C 10.398992 13.048806 13.733484 -0.032794 C 10.745231 13.733626 12.584149 -0.003290 C 10.937232 0.282861 12.248629 0.582469 C 10.804567 11.631526 12.134409 0.189569 C 14.647165 8.950305 3.533670 0.584848 C 14.027650 9.309091 4.814358 -0.028951 C 13.538381 8.582586 5.909439 0.005133 C 13.445300 7.150418 6.234965 0.583503 C 13.265239 10.693619 6.273514 0.170449 C 13.571552 10.833561 9.924259 0.564953 C 14.441143 11.829528 10.391132 0.014644 C 12.458924 9.390972 0.850936 0.110241 C 11.129046 9.155751 0.581092 -0.206700 C 4.954435 9.536868 13.652102 0.104587 C 5.760317 10.147252 12.778322 -0.212162 C 7.108208 10.290171 13.119553 0.069671 C 3.496572 9.346310 13.343709 0.087936 C 8.244104 9.413303 0.129925 -0.207706 C 1.191929 9.225722 14.098987 0.088548 C 1.674263 8.899688 11.880270 0.096496 C 3.023849 9.057494 12.071588 -0.208944 C 5.367985 11.973936 4.157595 0.089306 C 6.611053 12.140675 4.785803 -0.225890 C 6.613211 12.767434 6.013664 0.095797 C 5.404772 13.218522 6.507664 -0.192977 C 4.249109 13.057739 5.810924 0.087166 C 7.880793 12.931196 6.774652 0.094640 C 9.072473 13.202146 6.220687 -0.203454 C 10.200103 13.376329 6.948837 0.099942 C 9.008654 13.016054 8.852022 0.078845 C 7.859147 12.853781 8.173843 -0.198554 C -1.424248 1.010854 3.569364 0.095380 C -4.272745 13.876546 10.708091 0.095380 H 13.756389 4.074681 4.523098 0.093838 H 10.190105 3.379440 13.849131 0.094673 H 9.924703 5.724205 8.857733 0.078662 H 7.716707 6.148496 8.360878 0.117359 H 8.276649 4.412625 4.811502 0.116912 H 10.542884 4.199736 5.346907 0.086657 H 5.675012 5.308847 8.160993 0.120442 H 3.405020 5.593196 7.664138 0.088745 H 4.208368 6.145519 3.859196 0.099949 H 6.472877 5.919230 4.204710 0.120439 H 2.508703 3.371996 10.463947 0.082618 H 4.565858 3.053406 11.523334 0.117643 H 8.231803 1.235654 0.214162 0.113940 H 0.592063 1.473853 13.300877 0.093080 H 6.280079 1.613794 12.412819 0.108313 H 8.167327 1.316046 13.640681 0.101499 H 11.826235 1.948761 2.659890 0.085351 H 9.893406 2.200358 1.497705 0.117105 H 2.769114 4.074681 2.615630 0.093837 H 0.638404 3.379440 7.567051 0.094672 H 0.903806 5.724205 12.558449 0.078664 H 3.111802 6.148496 13.055305 0.117362 H 8.248854 4.412625 2.327225 0.116916 H 5.982619 4.199736 1.791821 0.086658 H 5.153497 5.308847 13.255189 0.120448 H 7.423489 5.593196 13.752045 0.088747 H 12.317135 6.145519 3.279531 0.099949 H 10.052626 5.919230 2.934017 0.120441 H 8.319806 3.371996 10.952236 0.082616 H 6.262651 3.053406 9.892849 0.117643 H 8.293700 1.235654 6.924566 0.113939 H 10.236446 1.473853 8.115305 0.093078 H 4.548430 1.613794 9.003363 0.108311 H 2.661182 1.316046 7.775502 0.101497 H 4.699268 1.948761 4.478838 0.085350 H 6.632097 2.200358 5.641022 0.117104 H -0.079383 10.812719 9.754357 0.093838 H 3.486901 11.507960 0.428324 0.094672 H 3.752303 9.163195 5.419722 0.078664 H 5.960299 8.738904 5.916577 0.117361 H 5.400357 10.474775 9.465953 0.116914 H 3.134122 10.687664 8.930548 0.086658 H 8.001994 9.578553 6.116462 0.120446 H 10.271986 9.294204 6.613317 0.088748 H 9.468638 8.741881 10.418259 0.099950 H 7.204129 8.968170 10.072745 0.120444 H 11.168303 11.515404 3.813508 0.082613 H 9.111148 11.833994 2.754121 0.117639 H 5.445203 13.651746 14.063293 0.113937 H 13.084943 13.413547 0.976578 0.093076 H 7.396927 13.273606 1.864636 0.108312 H 5.509679 13.571354 0.636774 0.101495 H 1.850771 12.938639 11.617565 0.085348 H 3.783600 12.687042 12.779750 0.117101 H 10.907892 10.812719 11.661825 0.093837 H 13.038602 11.507960 6.710404 0.094673 H 12.773200 9.163195 1.719006 0.078661 H 10.565204 8.738904 1.222150 0.117361 H 5.428152 10.474775 11.950230 0.116913 H 7.694387 10.687664 12.485634 0.086656 H 8.523509 9.578553 1.022266 0.120446 H 6.253517 9.294204 0.525410 0.088745 H 1.359871 8.741881 10.997924 0.099947 H 3.624380 8.968170 11.343438 0.120442 H 5.357200 11.515404 3.325219 0.082619 H 7.414355 11.833994 4.384606 0.117645 H 5.383306 13.651746 7.352889 0.113943 H 3.440560 13.413547 6.162150 0.093081 H 9.128576 13.273606 5.274092 0.108318 H 11.015824 13.571354 6.501953 0.101499 H 8.977738 12.938639 9.798617 0.085353 H 7.044909 12.687042 8.636433 0.117110 H -1.424248 0.061038 3.569364 0.094700 H -4.272745 14.826362 10.708091 0.094700 N 13.289284 3.212701 6.252098 -0.356218 N 13.867382 2.075304 4.424583 -0.341781 N 10.979853 4.244398 12.224357 -0.341017 N 10.191139 5.417525 13.953357 -0.333926 N 16.908414 1.799887 3.091069 -0.301539 N 10.467255 4.993234 7.162999 -0.227352 N 3.606002 5.928163 5.752387 -0.219562 N 1.379996 2.489173 11.763195 -0.238607 N 13.041195 1.607839 1.149335 -0.212641 N 3.236219 3.212701 0.886630 -0.356218 N 2.658121 2.075304 2.714144 -0.341781 N -0.151344 4.244398 9.191826 -0.341017 N 0.637370 5.417525 7.462826 -0.333926 N -0.382911 1.799887 4.047658 -0.301539 N 6.058248 4.993234 -0.024272 -0.227353 N 12.919501 5.928163 1.386341 -0.219562 N 9.448513 2.489173 9.652987 -0.238607 N 3.484308 1.607839 5.989392 -0.212640 N 0.387722 11.674699 8.025357 -0.356218 N -0.190376 12.812096 9.852872 -0.341782 N 2.697153 10.643002 2.053098 -0.341017 N 3.485867 9.469875 0.324098 -0.333927 N -3.231408 13.087513 11.186386 -0.301539 N 3.209751 9.894166 7.114456 -0.227350 N 10.071004 8.959237 8.525068 -0.219560 N 12.297010 12.398227 2.514260 -0.238613 N 0.635811 13.279561 13.128120 -0.212645 N 10.440787 11.674699 13.390825 -0.356218 N 11.018885 12.812096 11.563311 -0.341781 N 13.828350 10.643002 5.085629 -0.341017 N 13.039636 9.469875 6.814629 -0.333926 N 14.059917 13.087513 10.229797 -0.301539 N 13.315752 9.894166 0.024272 -0.227357 N 0.757505 8.959237 12.891114 -0.219568 N 4.228493 12.398227 4.624468 -0.238608 N 10.192698 13.279561 8.288063 -0.212642 O 12.755761 0.285838 8.249513 -0.531466 O 12.562746 2.450466 8.723525 -0.594204 O 13.484584 13.702363 5.845190 -0.531699 O 14.301320 14.399093 3.963422 -0.589737 O 12.103116 4.970903 9.914265 -0.585010 O 12.021446 7.145952 10.405409 -0.522037 O 10.950032 8.633203 12.658392 -0.520740 O 15.828581 7.982624 0.266988 -0.598902 O 15.356142 3.742692 2.247271 -0.604305 O 16.728104 5.307358 2.882618 -0.524577 O -1.927252 0.285838 13.166669 -0.531467 O -1.734237 2.450466 12.692657 -0.594204 O 3.040919 13.702363 1.293537 -0.531700 O 2.224183 14.399093 3.175306 -0.589738 O -1.274607 4.970903 11.501918 -0.585010 O -1.192937 7.145952 11.010773 -0.522037 O -0.121523 8.633203 8.757791 -0.520740 O 0.696922 7.982624 6.871739 -0.598902 O 1.169361 3.742692 4.891456 -0.604305 O -0.202601 5.307358 4.256109 -0.524577 O 0.921245 14.601562 6.027942 -0.531466 O 1.114260 12.436934 5.553930 -0.594204 O 0.192422 1.185037 8.432265 -0.531700 O -0.624314 0.488307 10.314033 -0.589738 O 1.573890 9.916497 4.363190 -0.585011 O 1.655560 7.741448 3.872046 -0.522037 O 2.726974 6.254197 1.619063 -0.520740 O -2.151575 6.904776 14.010467 -0.598902 O -1.679136 11.144708 12.030184 -0.604305 O -3.051098 9.580042 11.394837 -0.524577 O 15.604258 14.601562 1.110786 -0.531466 O 15.411243 12.436934 1.584798 -0.594205 O 10.636087 1.185037 12.983918 -0.531699 O 11.452823 0.488307 11.102149 -0.589738 O 14.951613 9.916497 2.775537 -0.585011 O 14.869943 7.741448 3.266682 -0.522037 O 13.798529 6.254197 5.519664 -0.520739 O 12.980084 6.904776 7.405716 -0.598902 O 12.507645 11.144708 9.385999 -0.604305 O 13.879607 9.580042 10.021346 -0.524577 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 14.833674 1.289695 2.546241 0.856961 200.834419 0.46568736E+04 0.17949158E+06 25.376099 20.843928 1.105969 2.045273 0.997364 79.006328 210.829523 0.454214 0.349861 -1.226587 0.052754 -0.048368 -0.035125 0.079726 0.001104 -0.075222 -0.050117 -0.168164 0.133795 -0.139181 0.022641 0.116540 30.436044 34.608180 5.185828 3.396060 26.921592 5.220689 29.778361 -0.000029 2 Cd 12.771869 4.709778 7.775074 0.914617 152.614136 0.36792535E+04 0.13448418E+06 21.502426 18.668967 0.993544 2.020116 0.998217 77.554564 205.434215 0.471718 0.355232 -1.214783 0.074062 0.043706 0.114323 0.143056 0.041928 0.047636 -0.049604 0.061964 0.003925 -0.097687 0.031759 0.065928 24.096517 18.694515 -1.518465 -3.236848 32.175583 1.587961 21.419454 -0.000390 3 Cd -0.752370 2.697150 10.641273 0.900331 154.676781 0.37865335E+04 0.13943257E+06 21.728782 18.964670 1.020406 2.022575 0.998342 78.185621 208.014308 0.466986 0.356189 -1.213714 -0.123781 -0.041511 0.037877 0.135939 -0.012544 0.007570 0.063833 0.093027 -0.072717 -0.094695 0.034381 0.060313 24.282334 17.064043 0.405869 -1.097419 32.677827 -1.634485 23.105133 -0.000286 4 Cd 15.152866 6.243627 1.622490 0.896353 181.274187 0.43842250E+04 0.16662449E+06 23.781058 20.203071 0.968594 2.013983 0.997860 77.940116 207.223113 0.461622 0.349119 -1.225977 0.089582 0.055943 0.096726 0.143215 0.047909 -0.010700 -0.027642 -0.040360 0.100759 -0.069208 0.005711 0.063497 27.357225 25.943968 -6.620137 -1.268352 28.826554 -0.617366 27.301154 -0.000175 5 Cd 1.691829 1.289695 4.592486 0.856960 200.833968 0.46568665E+04 0.17949120E+06 25.376038 20.843890 1.105977 2.045276 0.997363 79.006262 210.829178 0.454215 0.349861 -1.226588 -0.052754 -0.048369 0.035124 0.079726 -0.001105 -0.075220 0.050117 -0.168167 0.133787 -0.139180 0.022641 0.116540 30.435959 34.608050 -5.185873 3.395978 26.921566 -5.220717 29.778260 -0.000028 6 Cd -1.943360 4.709778 13.641109 0.914619 152.614279 0.36792578E+04 0.13448438E+06 21.502443 18.668982 0.993540 2.020115 0.998217 77.554580 205.434331 0.471718 0.355232 -1.214783 -0.074062 0.043706 -0.114322 0.143056 -0.041927 0.047638 0.049602 0.061965 0.003929 -0.097686 0.031756 0.065929 24.096537 18.694613 1.518454 -3.236834 32.175568 -1.587935 21.419430 -0.000393 7 Cd 11.580879 2.697150 10.774910 0.900330 154.676523 0.37865266E+04 0.13943225E+06 21.728755 18.964649 1.020413 2.022578 0.998342 78.185576 208.014084 0.466986 0.356188 -1.213714 0.123781 -0.041511 -0.037878 0.135940 0.012545 0.007571 -0.063835 0.093023 -0.072715 -0.094696 0.034385 0.060311 24.282301 17.063967 -0.405872 -1.097474 32.677838 1.634527 23.105098 -0.000285 8 Cd 1.372637 6.243627 5.516238 0.896352 181.273894 0.43842180E+04 0.16662414E+06 23.781028 20.203050 0.968597 2.013984 0.997860 77.940081 207.222913 0.461623 0.349119 -1.225977 -0.089582 0.055943 -0.096726 0.143215 -0.047908 -0.010699 0.027642 -0.040362 0.100750 -0.069206 0.005709 0.063497 27.357188 25.943862 6.620177 -1.268362 28.826549 0.617378 27.301152 -0.000171 9 Cd -1.156668 13.597705 11.731214 0.856961 200.833563 0.46568573E+04 0.17949074E+06 25.375987 20.843854 1.105982 2.045278 0.997363 79.006187 210.828839 0.454216 0.349860 -1.226588 -0.052753 0.048369 0.035124 0.079725 0.001105 -0.075219 -0.050117 -0.168169 0.133783 -0.139180 0.022640 0.116539 30.435885 34.607936 5.185870 3.395924 26.921523 5.220719 29.778196 -0.000028 10 Cd 0.905137 10.177622 6.502381 0.914618 152.614337 0.36792588E+04 0.13448442E+06 21.502449 18.668984 0.993540 2.020115 0.998217 77.554589 205.434359 0.471718 0.355232 -1.214783 -0.074062 -0.043706 -0.114323 0.143056 0.041927 0.047638 -0.049603 0.061964 0.003928 -0.097686 0.031757 0.065929 24.096546 18.694599 -1.518458 -3.236840 32.175610 1.587942 21.419430 -0.000390 11 Cd 14.429376 12.190250 3.636182 0.900330 154.676280 0.37865187E+04 0.13943188E+06 21.728730 18.964626 1.020416 2.022579 0.998342 78.185524 208.013862 0.466987 0.356188 -1.213714 0.123780 0.041511 -0.037878 0.135939 -0.012545 0.007571 0.063836 0.093022 -0.072714 -0.094697 0.034386 0.060311 24.282273 17.063928 0.405872 -1.097495 32.677817 -1.634529 23.105074 -0.000286 12 Cd -1.475860 8.643773 12.654965 0.896353 181.273588 0.43842086E+04 0.16662369E+06 23.780998 20.203025 0.968599 2.013986 0.997860 77.940021 207.222656 0.461623 0.349119 -1.225977 -0.089582 -0.055943 -0.096726 0.143215 0.047908 -0.010699 -0.027642 -0.040362 0.100748 -0.069205 0.005709 0.063497 27.357153 25.943815 -6.620191 -1.268364 28.826518 -0.617384 27.301125 -0.000176 13 Cd 11.985177 13.597705 9.684969 0.856961 200.834396 0.46568731E+04 0.17949155E+06 25.376097 20.843927 1.105969 2.045273 0.997364 79.006324 210.829501 0.454214 0.349861 -1.226587 0.052754 0.048368 -0.035125 0.079726 -0.001104 -0.075222 0.050117 -0.168164 0.133795 -0.139181 0.022641 0.116540 30.436041 34.608182 -5.185854 3.396059 26.921601 -5.220689 29.778339 -0.000026 14 Cd 15.620366 10.177622 0.636346 0.914619 152.613818 0.36792449E+04 0.13448378E+06 21.502393 18.668942 0.993546 2.020117 0.998217 77.554505 205.433965 0.471718 0.355232 -1.214783 0.074061 -0.043706 0.114323 0.143056 -0.041929 0.047636 0.049604 0.061964 0.003923 -0.097687 0.031760 0.065927 24.096477 18.694466 1.518469 -3.236845 32.175543 -1.587957 21.419422 -0.000394 15 Cd 2.096127 12.190250 3.502545 0.900332 154.676756 0.37865324E+04 0.13943252E+06 21.728780 18.964667 1.020406 2.022576 0.998342 78.185610 208.014264 0.466986 0.356189 -1.213714 -0.123781 0.041511 0.037878 0.135939 0.012544 0.007570 -0.063833 0.093026 -0.072716 -0.094695 0.034382 0.060313 24.282335 17.064022 -0.405863 -1.097412 32.677862 1.634493 23.105121 -0.000283 16 Cd 12.304369 8.643773 8.761217 0.896352 181.274186 0.43842259E+04 0.16662453E+06 23.781058 20.203072 0.968594 2.013983 0.997860 77.940125 207.223132 0.461622 0.349119 -1.225977 0.089582 -0.055943 0.096726 0.143215 -0.047909 -0.010700 0.027642 -0.040361 0.100757 -0.069207 0.005710 0.063497 27.357223 25.943939 6.620147 -1.268357 28.826570 0.617375 27.301160 -0.000171 17 C 12.819896 1.481296 7.938265 0.597461 24.926909 0.24461670E+03 0.50524101E+04 7.837972 5.555336 0.018023 2.059317 0.999174 22.546866 63.654598 0.626798 0.473114 -1.016169 0.001804 -0.000815 0.073206 0.073232 -0.007358 0.040944 0.012610 0.115571 -0.138783 -0.064951 -0.028104 0.093055 9.279180 5.592834 -0.161342 -2.649005 10.884104 -1.280452 11.360603 -0.000081 18 C 13.247489 1.838594 6.594756 -0.032794 42.180575 0.45139162E+03 0.10654065E+05 10.419983 7.018485 0.102351 2.014738 0.999451 28.267794 79.987979 0.634132 0.409227 -1.074691 0.036911 0.063825 -0.027967 0.078856 0.001375 0.003149 -0.028813 -0.065013 -0.089231 -0.039847 -0.017109 0.056956 12.957617 7.259756 -0.023163 -5.528652 11.251196 -1.168099 20.361899 -0.000082 19 C 13.593728 1.153773 5.445421 -0.003290 39.712055 0.44536518E+03 0.10479157E+05 10.045638 6.996318 0.103543 2.020409 0.999387 27.928634 78.969243 0.631600 0.412149 -1.072516 0.036627 0.060294 -0.024505 0.074682 0.012353 -0.000010 -0.033586 -0.016766 -0.013430 -0.033623 -0.005948 0.039572 12.280591 6.115377 -1.674875 -2.860460 18.124531 3.584261 12.601866 -0.000040 20 C 13.785729 14.604539 5.109901 0.582469 23.252294 0.24332091E+03 0.50136410E+04 7.464781 5.523700 -0.060423 2.031231 0.999481 22.575807 63.439286 0.632150 0.470232 -1.018806 0.036663 -0.047425 -0.025922 0.065309 0.008696 0.059895 -0.003032 0.157530 0.000318 -0.079988 -0.031263 0.111251 8.588726 4.956322 0.023857 -1.957678 12.255328 0.413368 8.554529 -0.000062 21 C 13.653064 3.255874 4.995682 0.189569 26.235540 0.30261008E+03 0.65613481E+04 7.873539 5.911943 0.138754 2.062317 0.999721 25.713811 73.268741 0.652211 0.433120 -1.043656 0.034973 -0.047523 0.036405 0.069332 0.019926 0.018836 -0.024129 0.068047 -0.107495 -0.058548 -0.000453 0.059001 9.019468 5.195732 -0.139438 -2.174486 11.916726 -1.104609 9.945946 -0.000088 22 C 11.798668 5.937095 10.672398 0.584848 25.666997 0.25340381E+03 0.52652013E+04 7.934038 5.617685 0.052819 2.065536 0.999212 22.636284 63.501661 0.631206 0.467017 -1.022390 0.062420 -0.000368 -0.050658 0.080390 -0.000492 0.062834 0.012748 0.099072 -0.094090 -0.066500 -0.029882 0.096382 9.401237 5.600935 0.994461 -2.605767 11.266600 -0.712204 11.336176 -0.000160 23 C 11.179153 5.578309 11.953085 -0.028951 41.418986 0.44553444E+03 0.10476284E+05 10.279310 6.959885 0.121019 2.021312 0.999449 28.148839 79.371371 0.638890 0.407713 -1.076227 0.011775 -0.062632 0.053212 0.083024 0.024881 0.002793 -0.014462 -0.048812 -0.063134 -0.031861 -0.015731 0.047592 12.728467 7.591961 0.698318 -5.784285 11.491490 -0.620510 19.101951 -0.000132 24 C 10.689884 6.304814 13.048166 0.005133 39.180838 0.42688231E+03 0.99379150E+04 9.951888 6.843721 0.074190 2.015178 0.999451 27.573461 77.538891 0.639457 0.411441 -1.073029 0.022691 -0.056781 0.047910 0.077681 0.016222 0.004627 -0.024220 0.002197 -0.015285 -0.032120 0.005194 0.026926 12.290092 6.206048 -1.095518 -2.862266 18.936652 3.587574 11.727576 -0.000135 25 C 10.596803 7.736982 13.373692 0.583503 23.603904 0.24187998E+03 0.49669846E+04 7.513037 5.487779 -0.047746 2.036906 0.999339 22.344037 62.288134 0.638835 0.466901 -1.022585 0.014345 0.044213 0.049742 0.068080 -0.007932 0.044346 -0.006463 0.173590 -0.044742 -0.080066 -0.030419 0.110485 8.739995 4.920617 -0.057784 -1.878165 12.936379 0.338929 8.362990 -0.000146 26 C 10.416742 4.193781 13.412241 0.170449 27.286567 0.31473248E+03 0.68781345E+04 8.042730 5.997869 0.163388 2.064365 0.999690 25.974799 73.833520 0.653873 0.428631 -1.048416 0.049954 0.048872 -0.003572 0.069976 0.008212 0.032718 -0.025776 0.028122 -0.030682 -0.048757 0.007188 0.041569 9.263009 5.242727 0.734309 -2.233024 12.432348 -1.182389 10.113952 -0.000125 27 C 16.420049 4.053839 2.785531 0.564953 24.055061 0.24907554E+03 0.51728981E+04 7.714697 5.614514 -0.075704 2.024769 0.999742 22.887231 65.003046 0.621411 0.474596 -1.014372 -0.041277 0.035318 -0.018551 0.057404 0.014454 -0.061403 0.022547 0.022837 0.201882 -0.073186 -0.026630 0.099816 9.424118 11.254033 -2.487230 3.553434 10.794755 -1.824483 6.223565 -0.000141 28 C 17.289640 3.057872 3.252404 0.014645 40.388678 0.40876392E+03 0.94331283E+04 10.263112 6.745735 0.058181 2.021111 0.999607 27.132476 76.484219 0.635778 0.417462 -1.066913 0.010897 -0.063434 0.002663 0.064418 0.008558 -0.012049 0.008323 -0.040599 0.011704 -0.029514 0.007147 0.022367 14.019705 20.462067 -4.416688 7.156091 13.012686 -2.473807 8.584361 -0.000186 29 C 9.610427 5.496428 7.989664 0.110237 24.292279 0.33691713E+03 0.75226038E+04 7.571834 6.339167 -0.115781 1.985009 0.998302 26.633074 77.634419 0.613322 0.447273 -1.032740 0.010236 -0.017596 -0.045621 0.049957 0.026114 0.006086 -0.014557 -0.073783 0.035227 -0.052728 0.008754 0.043974 7.913321 10.115889 -1.121940 0.980844 5.329828 1.428479 8.294246 0.000050 30 C 8.280549 5.731649 7.719820 -0.206701 31.027977 0.47386287E+03 0.11460616E+05 8.697734 7.372623 -0.125725 1.928220 0.998334 30.948663 92.266611 0.588746 0.430153 -1.048457 0.005108 -0.002221 -0.006735 0.008740 -0.003174 -0.019489 0.008282 -0.000949 0.000501 -0.020344 -0.002007 0.022351 8.921374 11.884117 -1.094517 1.942513 6.263760 1.690020 8.616247 0.000707 31 C 7.802932 5.350532 6.513375 0.104587 30.249789 0.38954671E+03 0.89368293E+04 8.643035 6.737775 -0.187759 1.957955 0.999492 26.519101 76.046591 0.610910 0.437023 -1.048306 0.014866 -0.003229 0.003381 0.015584 0.003622 0.000891 -0.019689 0.011264 -0.005354 -0.023363 0.006554 0.016809 9.357472 13.873040 -1.771441 1.151426 5.685580 1.642168 8.513796 0.000777 32 C 8.608814 4.740148 5.639595 -0.212163 31.567180 0.46481253E+03 0.11128198E+05 8.627460 7.194893 0.135558 2.004947 0.999602 30.496330 88.896704 0.612572 0.417640 -1.061867 -0.000309 -0.004287 0.012255 0.012987 0.009559 0.019651 0.009092 -0.016379 0.044920 -0.026159 -0.003719 0.029879 8.923690 12.075070 -1.726112 -0.425591 5.666107 1.757413 9.029892 0.000214 33 C 9.956705 4.597229 5.980826 0.069668 25.752563 0.35775476E+03 0.80264436E+04 7.585682 6.329988 0.256432 2.083780 0.999823 26.742462 75.584604 0.650005 0.420002 -1.059849 0.001490 0.025138 0.052528 0.058252 0.003919 -0.031856 0.005386 -0.046021 -0.013923 -0.046091 0.019650 0.026441 7.903337 10.102370 -1.297726 -0.210340 5.007656 1.620087 8.599987 0.000489 34 C 6.345069 5.541090 6.204982 0.087937 33.095378 0.44704161E+03 0.10563868E+05 9.111454 7.179761 -0.165370 1.957363 0.999312 27.048389 77.489232 0.599415 0.432417 -1.056171 -0.015080 -0.001494 -0.005037 0.015969 -0.004076 0.001571 0.014426 0.017129 -0.005781 -0.020049 0.008659 0.011389 9.854094 15.041603 -1.546253 1.554263 5.323129 -1.198452 9.197550 0.000958 35 C 5.395607 5.474097 7.268652 -0.207705 31.866318 0.50644181E+03 0.12377443E+05 8.730066 7.544575 0.047163 1.977019 0.999444 30.997748 91.048805 0.594612 0.421474 -1.060319 -0.001221 -0.003514 -0.006208 0.007237 0.007139 0.008335 -0.004359 0.003150 0.102126 -0.025596 -0.009999 0.035595 8.946687 13.023432 -0.984641 -0.068486 5.458120 -0.973870 8.358509 0.000471 36 C 4.040426 5.661678 6.960259 0.088545 24.795278 0.34149768E+03 0.75946545E+04 7.465657 6.236819 0.190240 2.071216 0.999709 26.499151 75.262609 0.644787 0.427140 -1.052404 0.002686 -0.004671 -0.047329 0.047635 0.010421 -0.023172 0.019251 -0.070057 0.002297 -0.050558 0.007209 0.043349 7.827807 10.662313 -0.695529 -0.165523 4.562908 -0.974273 8.258201 0.000251 37 C 4.522760 5.987712 4.741543 0.096494 26.155281 0.35461252E+03 0.79665570E+04 7.814796 6.413838 0.090083 2.047313 0.999088 26.454959 75.691669 0.626724 0.435024 -1.046868 -0.025392 -0.013558 0.053598 0.060839 0.018998 0.005096 -0.002209 -0.060100 0.022658 -0.039967 0.008171 0.031796 8.262878 10.493803 -0.757227 0.262119 4.675444 -0.742410 9.619386 0.000226 38 C 5.872346 5.829906 4.932861 -0.208945 31.565383 0.46126806E+03 0.11013558E+05 8.595283 7.138436 0.244048 2.040578 0.999728 30.356503 88.142949 0.619224 0.414271 -1.064857 -0.001846 0.003102 0.007145 0.008005 0.004413 -0.022027 -0.007165 0.000897 0.021047 -0.020685 -0.006156 0.026841 8.917062 11.640890 -1.122738 0.938567 5.024785 -1.098992 10.085509 0.000335 39 C 2.519488 2.913464 11.296322 0.089307 24.691313 0.33686377E+03 0.74542116E+04 7.368403 6.141321 0.239110 2.084008 0.999816 26.348119 74.260567 0.659262 0.419856 -1.058618 -0.026238 -0.025326 0.035831 0.051125 -0.004429 -0.005423 0.003842 -0.085085 0.063804 -0.053770 0.020215 0.033555 7.674589 9.233614 0.306170 0.697178 5.128859 -2.062493 8.661294 0.000355 40 C 3.762556 2.746725 11.924530 -0.225888 32.739273 0.49262641E+03 0.11946156E+05 8.815385 7.390328 0.132404 2.000181 0.999687 30.911185 90.177272 0.607512 0.415758 -1.064895 -0.008387 -0.003434 0.005103 0.010401 0.017672 -0.011494 -0.005481 0.026391 -0.040970 -0.017206 -0.015197 0.032403 9.127733 10.758236 -0.143735 1.500309 5.740752 -2.394603 10.884213 0.000851 41 C 3.764714 2.119966 13.152392 0.095793 32.203295 0.41165837E+03 0.95493959E+04 8.970064 6.900179 -0.140752 1.970346 0.999445 26.661331 76.200545 0.608768 0.433726 -1.053149 -0.015796 0.004098 -0.002295 0.016480 -0.008973 0.004067 0.011308 0.018428 0.019327 -0.021284 0.009545 0.011739 9.850792 13.683560 0.058474 3.246591 5.856274 -2.273901 10.012541 0.001688 42 C 2.556275 1.668878 13.646391 -0.192974 31.000870 0.46838713E+03 0.11284939E+05 8.664432 7.307045 -0.063860 1.948594 0.998536 30.728693 91.161761 0.594705 0.427474 -1.051061 0.009576 0.006938 -0.014187 0.018469 0.002209 -0.003609 -0.012522 -0.033687 0.061908 -0.027485 -0.000792 0.028277 8.947470 12.683540 0.854093 1.749513 6.249153 -1.795584 7.909717 0.000602 43 C 1.400612 1.829661 12.949652 0.087167 25.864137 0.36399193E+03 0.82690411E+04 7.873371 6.576029 -0.097039 1.984511 0.998110 27.125149 79.233679 0.605168 0.445520 -1.035836 0.013715 0.025416 -0.052424 0.059853 0.003023 -0.024848 0.019980 -0.033646 0.009252 -0.038370 0.004634 0.033735 8.275488 10.900947 0.908305 1.045844 6.001605 -1.988547 7.923910 0.000539 44 C 5.032296 1.956204 13.913380 0.094636 32.410964 0.41372844E+03 0.96091002E+04 9.005391 6.920437 -0.185084 1.956200 0.999375 26.652084 76.211172 0.607513 0.434093 -1.052965 0.010159 0.004252 0.005306 0.012225 0.010984 0.007061 -0.016217 -0.001487 0.010496 -0.023216 0.005364 0.017852 9.921307 14.171051 -1.826061 3.043376 5.137644 -0.120504 10.455224 0.001463 45 C 6.223976 1.685254 13.359415 -0.203449 31.264373 0.43531416E+03 0.10270007E+05 8.583994 6.960586 0.190352 2.028114 0.999736 30.088126 87.550765 0.622040 0.417369 -1.060232 0.001681 -0.000514 0.014988 0.015090 0.000097 -0.001533 0.005180 -0.029596 0.090015 -0.029841 -0.001064 0.030905 9.058968 12.475239 -1.724279 0.867943 4.922228 -0.078683 9.779439 0.000680 46 C 7.351606 1.511071 14.087565 0.099942 25.750725 0.33671683E+03 0.74691122E+04 7.731267 6.242708 0.162948 2.076613 0.999410 26.041002 74.097113 0.636194 0.434023 -1.047206 -0.014819 0.010857 0.047736 0.051149 0.014454 -0.017247 0.012847 -0.043200 -0.066711 -0.039533 0.001417 0.038116 8.294654 10.645391 -1.330901 0.465860 4.660235 0.103300 9.578336 0.000414 47 C 11.857151 1.871346 1.713295 0.078847 25.235502 0.33795451E+03 0.75019337E+04 7.566472 6.210650 0.152408 2.057655 0.999789 26.546311 75.512223 0.644680 0.428003 -1.051081 0.039749 0.002603 -0.038688 0.055529 0.019128 -0.024661 -0.004333 -0.067327 0.029338 -0.052133 0.013443 0.038691 8.063597 9.848491 -1.228373 1.618324 4.568424 0.212594 9.773875 0.000453 48 C 10.707644 2.033619 1.035115 -0.198550 30.857883 0.46543358E+03 0.11163644E+05 8.571793 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16.488679 -4.876203 9.659245 -0.000078 278 O 1.114260 12.436934 5.553930 -0.594204 43.603861 0.63156226E+03 0.15855134E+05 9.941001 7.880460 -0.101095 2.004307 0.995180 28.942392 78.535151 0.661659 0.368738 -1.127896 -0.012217 0.031773 0.004647 0.034357 -0.015470 -0.009009 0.043816 -0.006762 -0.025538 -0.045199 -0.005219 0.050418 11.388533 8.037832 -2.195858 -3.099639 13.368646 3.912481 12.759121 -0.000131 279 O 0.192422 1.185037 8.432265 -0.531700 33.447707 0.47830885E+03 0.11168978E+05 8.223817 6.786982 0.666564 2.277626 0.996664 26.847899 69.592326 0.726315 0.361141 -1.137107 -0.023215 -0.013811 -0.014487 0.030652 0.031848 0.034921 -0.055400 0.055699 -0.050736 -0.091056 0.036888 0.054168 9.046182 6.011115 1.485716 -1.572126 12.508091 -2.966224 8.619339 -0.000128 280 O -0.624314 0.488307 10.314033 -0.589738 41.989868 0.64913437E+03 0.16400338E+05 9.658523 7.951750 -0.051526 2.015799 0.996549 28.991368 78.791208 0.663691 0.365277 -1.131119 0.003627 -0.011293 -0.032079 0.034202 -0.009606 -0.019598 0.013858 0.014495 0.099338 -0.028934 -0.015788 0.044722 10.862782 7.428850 -0.143202 -3.171147 11.408153 2.459993 13.751342 -0.000042 281 O 1.573890 9.916497 4.363190 -0.585011 42.748073 0.61006328E+03 0.15177736E+05 9.790746 7.726323 -0.128968 1.998812 0.994886 28.674630 77.364139 0.670922 0.366946 -1.129690 -0.013220 -0.037046 -0.013308 0.041525 -0.012484 0.010454 0.041253 -0.003991 0.009617 -0.045740 0.002633 0.043107 11.246932 6.979334 -1.156123 -2.026326 13.173105 4.401166 13.588358 -0.000180 282 O 1.655560 7.741448 3.872046 -0.522037 39.009315 0.52783122E+03 0.12631825E+05 9.167972 7.146568 0.245426 2.142964 0.995455 27.085893 71.060294 0.705349 0.362853 -1.135843 -0.046412 0.005611 -0.019355 0.050598 0.015636 0.040860 -0.037436 -0.019334 -0.134863 -0.080620 0.033244 0.047376 10.618745 6.618152 2.562063 -1.099053 16.465600 -3.745988 8.772483 -0.000223 283 O 2.726974 6.254197 1.619063 -0.520740 32.464042 0.45709852E+03 0.10547917E+05 8.041572 6.612918 0.738854 2.302977 0.997161 26.580959 68.378195 0.739846 0.358763 -1.139572 -0.037712 0.014617 -0.014468 0.042956 0.013277 0.028713 -0.067435 0.071923 -0.078257 -0.098035 0.037033 0.061002 8.894859 5.803215 1.397678 -1.392266 12.528378 -3.056033 8.352986 -0.000241 284 O -2.151575 6.904776 14.010467 -0.598902 40.103044 0.61162373E+03 0.15193987E+05 9.286765 7.640314 0.106419 2.063318 0.997915 28.742953 76.955403 0.688889 0.357906 -1.139173 -0.041655 0.009092 0.021196 0.047614 -0.011833 -0.016657 0.017742 0.021104 0.092612 -0.033089 -0.010608 0.043696 10.429421 7.246709 -1.427404 -3.334163 11.320009 2.172827 12.721546 -0.000173 285 O -1.679136 11.144708 12.030184 -0.604305 42.242872 0.65711304E+03 0.16628644E+05 9.718930 8.019271 0.180197 2.092588 0.994973 28.933846 78.327417 0.659521 0.366996 -1.131426 -0.040271 -0.006042 -0.019338 0.045080 0.024466 -0.015848 0.012320 0.076667 0.125705 -0.068848 0.019169 0.049679 11.494394 15.308966 0.776950 4.078294 9.798752 -1.173937 9.375464 -0.000046 286 O -3.051098 9.580042 11.394837 -0.524577 32.207378 0.49727150E+03 0.11689314E+05 7.920012 6.822920 0.520895 2.222994 0.998115 26.947980 69.386541 0.742219 0.351058 -1.148700 0.003105 0.008789 -0.016573 0.019014 0.006298 -0.010880 -0.000677 -0.123308 -0.066422 -0.054529 -0.018533 0.073061 8.671503 7.785668 -0.602671 1.672063 12.152705 -0.779949 6.076135 -0.000369 287 O 15.604258 14.601562 1.110786 -0.531466 40.966882 0.56157157E+03 0.13667583E+05 9.514292 7.421509 0.140639 2.106837 0.994521 27.417681 72.860706 0.684241 0.367799 -1.130473 0.026351 -0.007433 0.011593 0.029732 -0.017559 0.020307 0.030305 -0.008516 -0.159255 -0.069613 0.023133 0.046480 10.998333 6.847058 -0.500803 -0.805465 16.488690 4.876207 9.659251 -0.000078 288 O 15.411243 12.436934 1.584798 -0.594205 43.603797 0.63156111E+03 0.15855095E+05 9.940985 7.880448 -0.101097 2.004307 0.995181 28.942381 78.535056 0.661660 0.368738 -1.127896 0.012217 0.031773 -0.004647 0.034356 0.015471 -0.009010 -0.043816 -0.006763 -0.025538 -0.045199 -0.005220 0.050419 11.388516 8.037800 2.195846 -3.099635 13.368625 -3.912487 12.759124 -0.000132 289 O 10.636087 1.185037 12.983918 -0.531699 33.447677 0.47830802E+03 0.11168954E+05 8.223814 6.786976 0.666567 2.277627 0.996664 26.847877 69.592246 0.726315 0.361140 -1.137107 0.023215 -0.013811 0.014487 0.030652 -0.031847 0.034920 0.055400 0.055699 -0.050736 -0.091056 0.036888 0.054167 9.046181 6.011121 -1.485721 -1.572134 12.508088 2.966234 8.619335 -0.000129 290 O 11.452823 0.488307 11.102149 -0.589738 41.989890 0.64913510E+03 0.16400362E+05 9.658528 7.951757 -0.051526 2.015799 0.996549 28.991369 78.791233 0.663690 0.365277 -1.131119 -0.003628 -0.011293 0.032080 0.034202 0.009605 -0.019598 -0.013858 0.014495 0.099334 -0.028933 -0.015788 0.044721 10.862786 7.428850 0.143207 -3.171150 11.408161 -2.459971 13.751346 -0.000042 291 O 14.951613 9.916497 2.775537 -0.585011 42.748006 0.61006203E+03 0.15177696E+05 9.790735 7.726314 -0.128964 1.998813 0.994886 28.674606 77.364041 0.670922 0.366946 -1.129690 0.013219 -0.037045 0.013308 0.041524 0.012482 0.010455 -0.041254 -0.003992 0.009617 -0.045740 0.002632 0.043108 11.246920 6.979323 1.156133 -2.026337 13.173095 -4.401161 13.588342 -0.000183 292 O 14.869943 7.741448 3.266682 -0.522037 39.009331 0.52783145E+03 0.12631832E+05 9.167976 7.146570 0.245424 2.142964 0.995455 27.085898 71.060320 0.705348 0.362854 -1.135843 0.046412 0.005611 0.019355 0.050598 -0.015636 0.040859 0.037436 -0.019334 -0.134865 -0.080620 0.033244 0.047376 10.618750 6.618150 -2.562048 -1.099051 16.465613 3.745996 8.772488 -0.000225 293 O 13.798529 6.254197 5.519664 -0.520739 32.464062 0.45709868E+03 0.10547922E+05 8.041577 6.612920 0.738855 2.302977 0.997161 26.580952 68.378178 0.739846 0.358763 -1.139572 0.037712 0.014617 0.014468 0.042955 -0.013277 0.028713 0.067435 0.071923 -0.078255 -0.098035 0.037033 0.061002 8.894869 5.803215 -1.397680 -1.392265 12.528387 3.056046 8.353005 -0.000241 294 O 12.980084 6.904776 7.405716 -0.598902 40.103039 0.61162365E+03 0.15193985E+05 9.286766 7.640315 0.106418 2.063318 0.997915 28.742946 76.955395 0.688889 0.357906 -1.139173 0.041654 0.009092 -0.021197 0.047614 0.011833 -0.016657 -0.017742 0.021104 0.092611 -0.033089 -0.010607 0.043696 10.429422 7.246705 1.427389 -3.334161 11.320013 -2.172821 12.721548 -0.000172 295 O 12.507645 11.144708 9.385999 -0.604305 42.243104 0.65711703E+03 0.16628773E+05 9.718969 8.019299 0.180187 2.092584 0.994973 28.933911 78.327692 0.659519 0.366996 -1.131426 0.040272 -0.006042 0.019338 0.045081 -0.024465 -0.015849 -0.012320 0.076665 0.125708 -0.068848 0.019167 0.049681 11.494448 15.309052 -0.776954 4.078324 9.798791 1.173943 9.375501 -0.000043 296 O 13.879607 9.580042 10.021346 -0.524577 32.207353 0.49727105E+03 0.11689300E+05 7.920007 6.822917 0.520897 2.222995 0.998115 26.947968 69.386497 0.742220 0.351057 -1.148700 -0.003105 0.008789 0.016572 0.019014 -0.006299 -0.010881 0.000677 -0.123309 -0.066422 -0.054529 -0.018533 0.073061 8.671497 7.785666 0.602663 1.672062 12.152694 0.779943 6.076130 -0.000368 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.054785 The total net atomic charge of the unit cell is 0.000005 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= 59304 The rms potential error without charges in kcal/mol is= 15.95410 The rms potential error with partial charges in kcal/mol is= 3.72064 The RRMSE value at monopole order= 0.23321 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.70882 The RRMSE value at monopole order with cloud penetration is= 0.23247 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48076 The RRMSE value at dipole order= 0.03013 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48188 The RRMSE value at dipole order with cloud penetration= 0.03020 ****************************************************** 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.