266 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.673900 0.000000 0.000000 }, { 5.792112 11.272940 0.000000 }, { 2.839399 1.733367 23.068366 }] Cd 8.217810 4.102284 19.748597 0.766302 Cd 15.320659 8.438358 14.853952 0.766302 Cd 13.087601 8.904023 3.319769 0.766302 Cd 5.984752 4.567949 8.214414 0.766302 H 10.827567 6.074498 16.406222 0.146605 H 10.137378 4.922783 15.601136 0.127176 H 10.429241 8.318015 15.718785 0.117415 H 9.316266 9.842083 14.383126 0.093397 H 7.473730 9.186135 13.139741 0.109034 H 7.861340 5.479968 14.569980 0.119817 H 6.201639 5.891932 12.881376 0.139563 H 6.264699 7.231798 12.064755 0.132513 H 7.382416 7.319926 20.018728 0.105644 H 7.219067 8.991986 21.582763 0.128169 H 4.771917 4.505392 1.374875 0.133710 H 7.773926 4.643617 22.807693 0.096434 H 3.962525 6.903385 1.903140 0.123381 H 4.269402 7.986672 0.807393 0.118997 H 5.926915 7.988077 2.521372 0.095726 H 6.296576 6.511597 2.149972 0.102415 H 6.646673 8.687432 0.396776 0.112800 H 7.051229 7.209043 0.059978 0.115163 H 8.147421 10.050793 1.813174 0.126875 H 10.220226 10.338217 2.712840 0.094330 H 11.087867 6.610971 2.182267 0.082721 H 9.035033 6.211946 1.252612 0.126935 H 6.071186 5.592563 17.898745 0.097917 H 16.582991 5.634387 17.225149 0.143602 H 3.351854 2.183924 19.102914 0.119770 H 5.528069 2.254396 19.785738 0.085806 H 14.061466 4.325636 18.440852 0.119158 H 14.477848 4.586015 16.955249 0.120201 H 14.062138 2.038980 18.044076 0.091551 H 12.373764 7.018405 18.196327 0.146605 H 13.713593 7.105954 19.001413 0.127176 H 10.560282 8.398011 18.883764 0.117415 H 9.713325 10.084476 20.219423 0.093395 H 11.138824 11.423564 21.462808 0.109035 H 14.258173 9.385041 20.032569 0.119817 H 14.650249 11.049552 21.721173 0.139562 H 13.429672 11.605796 22.537794 0.132513 H 12.840476 10.651906 14.583821 0.105644 H 11.427896 11.561348 13.019786 0.128168 H 13.697522 9.954203 10.159308 0.133710 H 15.042024 9.080571 11.794856 0.096434 H 11.934502 11.770035 9.631043 0.123381 H 10.830714 11.992154 10.726790 0.118997 H 10.071963 10.518503 9.012811 0.095726 H 11.216295 9.514936 9.384211 0.102415 H 9.120976 10.197919 11.137407 0.112800 H 10.251060 9.162442 11.474205 0.115163 H 7.222461 9.486133 9.721009 0.126876 H 6.019514 7.773810 8.821343 0.094330 H 8.938233 5.298685 9.351916 0.082721 H 10.231318 6.942242 10.281571 0.126935 H 14.976144 11.028770 16.703804 0.097917 H 10.134933 1.698044 17.377400 0.143602 H 19.250761 11.889724 15.499635 0.119769 H 18.193525 9.986273 14.816811 0.085806 H 12.451381 3.342728 16.161697 0.119157 H 12.029493 3.091368 17.647300 0.120201 H 14.484966 2.297103 16.558473 0.091550 H 10.477844 6.931809 6.662144 0.146605 H 11.168033 8.083524 7.467230 0.127176 H 10.876170 4.688292 7.349581 0.117414 H 11.989145 3.164224 8.685240 0.093397 H 13.831681 3.820172 9.928625 0.109034 H 13.444071 7.526339 8.498386 0.119819 H 15.103772 7.114375 10.186990 0.139564 H 15.040712 5.774509 11.003611 0.132513 H 13.922995 5.686381 3.049638 0.105645 H 14.086344 4.014321 1.485603 0.128169 H 16.533494 8.500915 21.693491 0.133712 H 13.531485 8.362690 0.260673 0.096434 H 17.342886 6.102922 21.165226 0.123381 H 17.036009 5.019635 22.260973 0.118998 H 15.378496 5.018230 20.546994 0.095726 H 15.008835 6.494710 20.918394 0.102415 H 14.658738 4.318875 22.671590 0.112800 H 14.254182 5.797264 23.008388 0.115164 H 13.157990 2.955514 21.255192 0.126875 H 11.085185 2.668090 20.355526 0.094329 H 10.217544 6.395336 20.886099 0.082721 H 12.270378 6.794361 21.815754 0.126935 H 15.234225 7.413744 5.169621 0.097917 H 4.722420 7.371920 5.843217 0.143602 H 17.953557 10.822383 3.965452 0.119770 H 15.777342 10.751911 3.282628 0.085806 H 7.243945 8.680671 4.627514 0.119158 H 6.827563 8.420292 6.113117 0.120201 H 7.243273 10.967327 5.024290 0.091550 H 8.931647 5.987902 4.872039 0.146605 H 7.591818 5.900353 4.066953 0.127176 H 10.745129 4.608296 4.184602 0.117415 H 11.592086 2.921831 2.848943 0.093395 H 10.166587 1.582743 1.605558 0.109035 H 7.047238 3.621266 3.035797 0.119819 H 6.655162 1.956755 1.347193 0.139564 H 7.875739 1.400511 0.530572 0.132513 H 8.464935 2.354401 8.484545 0.105644 H 9.877515 1.444959 10.048580 0.128168 H 7.607889 3.052104 12.909058 0.133713 H 6.263387 3.925736 11.273510 0.096434 H 9.370909 1.236272 13.437323 0.123381 H 10.474697 1.014153 12.341576 0.118998 H 11.233448 2.487804 14.055555 0.095726 H 10.089116 3.491371 13.684155 0.102415 H 12.184435 2.808388 11.930959 0.112800 H 11.054351 3.843865 11.594161 0.115164 H 14.082950 3.520174 13.347357 0.126876 H 15.285897 5.232497 14.247023 0.094330 H 12.367178 7.707622 13.716450 0.082721 H 11.074093 6.064065 12.786795 0.126935 H 6.329267 1.977537 6.364562 0.097917 H 11.170478 11.308263 5.690966 0.143602 H 2.054650 1.116583 7.568731 0.119769 H 3.111886 3.020034 8.251555 0.085806 H 8.854030 9.663579 6.906669 0.119157 H 9.275918 9.914939 5.421066 0.120201 H 6.820445 10.709204 6.509893 0.091550 C 9.203358 5.301153 17.378092 0.657825 C 9.968042 5.713810 16.136783 -0.411052 C 9.263496 6.735173 15.282100 0.181431 C 9.690450 8.046504 15.221431 -0.180667 C 9.022301 8.960104 14.422342 -0.091732 C 7.914306 8.566882 13.674927 -0.199941 C 7.470935 7.268740 13.729599 0.179962 C 8.154878 6.361687 14.533301 -0.249998 C 6.228271 6.858298 12.960039 -0.405417 C 4.966942 7.349431 13.667776 0.664087 C 7.443057 7.100076 20.920009 0.086046 C 7.343597 8.113258 21.857277 -0.218374 C 4.592610 6.079508 0.138180 0.192517 C 4.738307 4.755670 0.480975 -0.216530 C 7.672362 5.533270 22.555556 0.088628 C 4.579673 7.153248 1.197248 -0.254790 C 5.980712 7.353986 1.789413 -0.152384 C 6.971388 7.856635 0.778096 -0.258087 C 8.341868 8.091330 1.396098 0.193047 C 8.731198 9.328629 1.863924 -0.219219 C 9.984162 9.493132 2.404416 0.096697 C 10.491774 7.319427 2.094608 0.088551 C 9.252986 7.070733 1.536353 -0.205001 C 5.512132 4.898469 18.164031 0.093260 C 4.212336 4.928203 17.748109 -0.193257 C 16.029440 3.919269 18.097594 0.188567 C 3.886758 2.905056 18.858389 -0.228298 C 5.203454 2.949082 19.259779 0.089861 C 14.573262 3.968045 17.698050 -0.249038 C 13.803905 8.109647 17.224457 0.657825 C 13.087394 7.618080 18.465766 -0.411052 C 12.500917 8.711520 19.320449 0.181431 C 11.139416 8.931054 19.381118 -0.180667 C 10.632156 9.942872 20.180207 -0.091731 C 11.488278 10.748684 20.927622 -0.199942 C 12.845549 10.549779 20.872950 0.179962 C 13.339768 9.526905 20.069248 -0.249998 C 13.778534 11.467504 21.642510 -0.405417 C 8.126019 1.540920 20.934773 0.664087 C 13.008311 10.497494 13.682540 0.086047 C 12.152579 11.048996 12.745272 -0.218374 C 12.379352 10.833078 11.396003 0.192517 C 13.490270 10.098478 11.053208 -0.216530 C 14.297128 9.577489 12.046993 0.088629 C 11.430215 11.335296 10.336935 -0.254790 C 10.611376 10.180866 9.744770 -0.152384 C 9.711539 9.529414 10.756087 -0.258087 C 8.876463 8.417685 10.138085 0.193048 C 7.598005 8.636849 9.670259 -0.219219 C 6.879069 7.597567 9.129767 0.096697 C 8.580510 6.152658 9.439575 0.088551 C 9.367853 7.140856 9.997830 -0.205001 C 15.849008 11.208818 16.438518 0.093260 C 16.416582 12.378525 16.854440 -0.193257 C 11.913443 1.406578 16.504955 0.188567 C 18.364886 11.743513 15.744160 -0.228297 C 17.723981 10.592484 15.342770 0.089861 C 12.535547 2.724082 16.904499 -0.249038 C 12.102053 7.705154 5.690274 0.657825 C 11.337369 7.292497 6.931583 -0.411052 C 12.041915 6.271134 7.786266 0.181431 C 11.614961 4.959803 7.846935 -0.180667 C 12.283110 4.046203 8.646024 -0.091732 C 13.391105 4.439425 9.393439 -0.199941 C 13.834476 5.737567 9.338767 0.179962 C 13.150533 6.644620 8.535065 -0.249999 C 15.077140 6.148009 10.108327 -0.405417 C 3.664569 5.656876 9.400590 0.664087 C 13.862354 5.906231 2.148357 0.086046 C 13.961814 4.893049 1.211089 -0.218375 C 16.712801 6.926799 22.930186 0.192517 C 16.567104 8.250637 22.587391 -0.216531 C 13.633049 7.473037 0.512810 0.088628 C 16.725738 5.853059 21.871118 -0.254791 C 15.324699 5.652321 21.278953 -0.152384 C 14.334023 5.149672 22.290270 -0.258087 C 12.963543 4.914977 21.672268 0.193048 C 12.574213 3.677678 21.204442 -0.219219 C 11.321249 3.513175 20.663950 0.096697 C 10.813637 5.686880 20.973758 0.088551 C 12.052425 5.935574 21.532013 -0.205001 C 15.793279 8.107838 4.904335 0.093260 C 17.093075 8.078104 5.320257 -0.193257 C 5.275971 9.087038 4.970772 0.188567 C 17.418653 10.101251 4.209977 -0.228298 C 16.101957 10.057225 3.808587 0.089861 C 6.732149 9.038262 5.370316 -0.249038 C 7.501506 4.896660 5.843909 0.657825 C 8.218017 5.388227 4.602600 -0.411052 C 8.804494 4.294787 3.747917 0.181431 C 10.165995 4.075253 3.687248 -0.180667 C 10.673255 3.063435 2.888159 -0.091731 C 9.817133 2.257623 2.140744 -0.199942 C 8.459862 2.456528 2.195416 0.179963 C 7.965643 3.479402 2.999118 -0.249999 C 7.526877 1.538803 1.425856 -0.405417 C 7.387280 0.192447 2.133593 0.664087 C 8.297100 2.508813 9.385826 0.086047 C 9.152832 1.957311 10.323094 -0.218374 C 8.926059 2.173229 11.672363 0.192517 C 7.815141 2.907829 12.015158 -0.216531 C 7.008283 3.428818 11.021373 0.088628 C 9.875196 1.671011 12.731431 -0.254791 C 10.694035 2.825441 13.323596 -0.152384 C 11.593872 3.476893 12.312279 -0.258088 C 12.428948 4.588622 12.930281 0.193048 C 13.707406 4.369458 13.398107 -0.219219 C 14.426342 5.408740 13.938599 0.096697 C 12.724901 6.853649 13.628791 0.088551 C 11.937558 5.865451 13.070536 -0.205001 C 5.456403 1.797489 6.629848 0.093260 C 4.888829 0.627782 6.213926 -0.193257 C 9.391968 11.599729 6.563411 0.188567 C 2.940525 1.262794 7.324206 -0.228297 C 3.581430 2.413823 7.725596 0.089861 C 8.769864 10.282225 6.163867 -0.249038 C 13.974882 2.657287 17.301274 -0.162649 C 7.330529 10.349020 5.767091 -0.162649 N 7.623097 5.818866 21.254039 -0.228500 N 10.873186 8.516301 2.510530 -0.216604 N 6.032142 3.936215 18.929209 -0.220442 N 14.065616 9.751829 13.348510 -0.228500 N 7.341627 6.360392 9.023653 -0.216604 N 16.467245 10.306528 15.673340 -0.220442 N 13.682314 7.187441 1.814327 -0.228500 N 10.432225 4.490006 20.557836 -0.216604 N 15.273269 9.070092 4.139157 -0.220442 N 7.239795 3.254478 9.719856 -0.228500 N 13.963784 6.645915 14.044713 -0.216604 N 4.838166 2.699779 7.395026 -0.220442 O 9.113806 4.075098 17.632998 -0.586032 O 8.715616 6.184072 18.116511 -0.617386 O 17.339102 6.878958 14.772751 -0.597048 O 16.953080 8.235584 13.133513 -0.612487 O 14.935360 7.628979 16.969551 -0.586032 O 13.241487 8.946979 16.486038 -0.617386 O 8.682384 1.594294 19.829798 -0.597048 O 7.652135 2.557640 21.469036 -0.612488 O 12.191605 8.931209 5.435368 -0.586032 O 12.589795 6.822235 4.951855 -0.617386 O 3.966309 6.127349 8.295615 -0.597048 O 4.352331 4.770723 9.934853 -0.612488 O 6.370051 5.377328 6.098815 -0.586032 O 8.063924 4.059328 6.582328 -0.617386 O 12.623027 11.412013 3.238568 -0.597048 O 13.653276 10.448667 1.599330 -0.612488 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 8.217810 4.102284 19.748597 0.766302 187.668953 0.51470267E+04 0.20380628E+06 25.354071 22.720193 1.141691 2.028725 0.997286 82.514222 224.604102 0.411288 0.376096 -1.202269 0.027364 -0.070695 -0.049187 0.090366 -0.003676 -0.048350 -0.063464 -0.195423 0.128116 -0.134589 0.006396 0.128193 28.417824 33.627201 3.426795 1.864426 23.980425 -1.135000 27.645847 -0.000010 2 Cd 15.320659 8.438358 14.853952 0.766302 187.668997 0.51470268E+04 0.20380629E+06 25.354075 22.720193 1.141691 2.028725 0.997286 82.514222 224.604102 0.411288 0.376096 -1.202269 0.050375 -0.056648 0.049187 0.090366 -0.081579 -0.078545 -0.014002 0.107814 0.128116 -0.134589 0.006396 0.128192 28.417832 28.781190 5.916722 -0.157467 28.826466 2.177050 27.645840 -0.000010 3 Cd 13.087601 8.904023 3.319769 0.766302 187.668961 0.51470270E+04 0.20380630E+06 25.354072 22.720194 1.141691 2.028725 0.997286 82.514223 224.604104 0.411288 0.376096 -1.202269 -0.027364 0.070695 0.049188 0.090366 -0.003676 -0.048350 -0.063464 -0.195423 0.128116 -0.134589 0.006396 0.128193 28.417825 33.627201 3.426795 1.864426 23.980426 -1.135000 27.645847 -0.000010 4 Cd 5.984752 4.567949 8.214414 0.766302 187.668996 0.51470268E+04 0.20380629E+06 25.354075 22.720193 1.141691 2.028725 0.997286 82.514222 224.604102 0.411288 0.376096 -1.202269 -0.050375 0.056648 -0.049187 0.090366 -0.081579 -0.078545 -0.014002 0.107814 0.128116 -0.134588 0.006396 0.128192 28.417832 28.781191 5.916720 -0.157468 28.826465 2.177050 27.645841 -0.000010 5 H 10.827567 6.074498 16.406222 0.146605 0.873926 0.64684114E+01 0.60815079E+02 1.574407 1.534791 -0.803761 2.506097 0.998743 3.422978 9.685913 0.477046 1.365628 -0.690639 0.016962 0.013925 0.005706 0.022676 0.003361 0.003919 -0.000792 0.004719 -0.020062 -0.008160 0.000023 0.008137 1.596561 1.865279 0.194904 0.219123 1.438439 0.058691 1.485965 -0.000002 6 H 10.137378 4.922783 15.601136 0.127176 1.007878 0.77401407E+01 0.76520935E+02 1.753082 1.693283 -1.250554 2.277413 0.994176 3.865941 11.415931 0.445998 1.389125 -0.684020 -0.003508 -0.018665 -0.008626 0.020859 -0.001315 0.002752 0.005908 -0.007208 -0.005424 -0.007339 -0.000718 0.008057 1.782428 1.505643 -0.207410 -0.114394 1.983231 0.361155 1.858411 -0.000000 7 H 10.429241 8.318015 15.718785 0.117415 1.050926 0.76683087E+01 0.75043399E+02 1.750886 1.652824 -1.075506 2.367997 0.997333 3.614595 10.350952 0.468499 1.335933 -0.696168 0.024238 0.011447 0.020557 0.033780 0.002422 0.010441 -0.005974 -0.013989 -0.014168 -0.016500 0.004780 0.011720 1.787535 2.077848 0.201596 0.454830 1.523046 0.093119 1.761711 -0.000001 8 H 9.316266 9.842083 14.383126 0.093397 1.117190 0.81030326E+01 0.78600862E+02 1.676796 1.587916 -0.770071 2.495803 0.999547 3.336926 8.836358 0.541113 1.166913 -0.736581 0.012107 0.034554 0.001578 0.036647 0.006051 0.016961 -0.005105 -0.011257 -0.026141 -0.024130 0.010556 0.013574 1.694890 1.526287 0.252712 -0.033699 2.155634 -0.072804 1.402750 0.000004 9 H 7.473730 9.186135 13.139741 0.109034 1.135813 0.85930387E+01 0.85752128E+02 1.792063 1.711585 -0.897525 2.447224 0.998516 3.521208 9.889908 0.480094 1.278444 -0.710177 -0.016571 0.020177 -0.017290 0.031315 0.003376 0.011773 -0.005201 -0.011246 -0.021386 -0.018035 0.007330 0.010705 1.817649 1.780037 -0.287953 0.183010 1.863364 -0.307842 1.809548 0.000002 10 H 7.861340 5.479968 14.569980 0.119817 1.049373 0.81126297E+01 0.79954022E+02 1.709898 1.672513 -0.939044 2.434502 0.998623 3.474978 9.759861 0.480639 1.293031 -0.706818 -0.012183 -0.027798 0.007477 0.031258 0.003668 0.010944 -0.006247 -0.011193 -0.018812 -0.017428 0.006425 0.011004 1.697304 1.565598 0.139228 0.085716 2.037770 -0.016828 1.488543 -0.000001 11 H 6.201639 5.891932 12.881376 0.139563 1.006952 0.76864416E+01 0.75073124E+02 1.701167 1.651075 -0.838052 2.486267 0.998542 3.472802 9.852522 0.471528 1.329963 -0.698732 -0.000114 -0.022044 0.001830 0.022120 0.001554 0.003388 -0.000479 -0.013578 -0.016991 -0.008403 -0.001393 0.009797 1.718265 1.520022 -0.037968 0.008634 2.139545 0.195605 1.495229 0.000001 12 H 6.264699 7.231798 12.064755 0.132513 1.032561 0.79963585E+01 0.79719574E+02 1.785819 1.725179 -1.285166 2.267238 0.994242 3.856288 11.444338 0.440176 1.395750 -0.683041 -0.002259 0.008755 -0.017010 0.019264 0.002678 0.001659 0.000601 0.000460 0.011332 -0.004635 0.000097 0.004537 1.816507 1.601134 0.027314 -0.100490 1.519680 -0.194099 2.328706 0.000000 13 H 7.382416 7.319926 20.018728 0.105644 1.169134 0.83766786E+01 0.82557108E+02 1.790718 1.660966 -0.897331 2.456199 0.999015 3.373338 9.230113 0.503202 1.235040 -0.720715 -0.001333 0.015282 -0.047149 0.049582 -0.003563 0.004951 -0.009456 -0.023857 0.025799 -0.017317 -0.001314 0.018631 1.843198 1.507825 -0.002872 0.019281 1.475258 -0.089642 2.546511 0.000003 14 H 7.219067 8.991986 21.582763 0.128169 1.013260 0.74515746E+01 0.70667775E+02 1.565910 1.521701 -0.816847 2.497102 0.999723 3.126942 8.143961 0.554231 1.165310 -0.738034 -0.004991 0.032393 -0.011198 0.034635 -0.004366 0.003739 -0.002501 -0.026052 0.024323 -0.018208 0.006002 0.012206 1.564086 1.369851 -0.077508 0.018813 1.910394 -0.157980 1.412011 0.000005 15 H 4.771917 4.505392 1.374875 0.133710 0.993932 0.73511044E+01 0.69991982E+02 1.592938 1.549343 -0.811721 2.506337 0.999695 3.170316 8.474613 0.525336 1.224542 -0.723598 0.000077 -0.008465 0.033831 0.034874 -0.000385 -0.001514 -0.001127 -0.028338 0.038896 -0.020726 0.007472 0.013254 1.590336 1.363046 -0.034862 0.084353 1.434240 -0.135579 1.973724 0.000001 16 H 7.773926 4.643617 22.807693 0.096434 1.197542 0.86788315E+01 0.87047813E+02 1.864758 1.722356 -1.182726 2.314064 0.995695 3.671802 10.426463 0.476424 1.281787 -0.707886 0.002602 -0.043150 0.013634 0.045327 -0.002232 -0.001949 -0.006966 -0.018012 0.030587 -0.014719 0.000017 0.014701 1.927295 1.534378 -0.203796 0.080173 2.668256 -0.157813 1.579251 0.000003 17 H 3.962525 6.903385 1.903140 0.123381 1.047054 0.80968473E+01 0.80217078E+02 1.745694 1.692981 -0.959673 2.417717 0.996347 3.643944 10.454714 0.465732 1.327454 -0.698187 -0.012669 -0.006745 0.022592 0.026766 0.001613 -0.004285 -0.004869 -0.000949 0.007561 -0.005130 -0.002905 0.008035 1.772342 2.041192 0.121792 -0.408125 1.431614 0.003688 1.844221 0.000000 18 H 4.269402 7.986672 0.807393 0.118997 1.094197 0.88174687E+01 0.88172401E+02 1.730129 1.716270 -0.704981 2.537121 0.999373 3.431816 9.511198 0.488944 1.252733 -0.716937 -0.003801 0.022493 -0.009253 0.024617 -0.002814 0.003892 -0.002316 -0.008707 -0.001726 -0.006708 -0.000371 0.007079 1.727837 1.697818 -0.232803 0.087084 1.946926 -0.119778 1.538766 0.000002 19 H 5.926915 7.988077 2.521372 0.095726 0.993773 0.74840775E+01 0.72963696E+02 1.699964 1.636753 -1.093862 2.345402 0.994826 3.797616 10.936109 0.468035 1.342330 -0.693744 -0.002021 0.020559 0.016814 0.026636 0.004413 0.000227 0.002109 -0.003297 0.001057 -0.005090 -0.000167 0.005257 1.732942 1.461238 -0.036185 -0.062877 1.703007 0.529281 2.034581 -0.000000 20 H 6.296576 6.511597 2.149972 0.102415 0.946378 0.73934036E+01 0.71439056E+02 1.615457 1.605512 -0.798693 2.485874 0.997959 3.574141 10.051779 0.484843 1.307416 -0.702449 0.008714 -0.026826 0.006652 0.028979 -0.001479 -0.003233 -0.008061 -0.000778 -0.015265 -0.011026 0.003061 0.007965 1.610014 1.508855 -0.186932 0.155517 1.828767 -0.202484 1.492421 -0.000001 21 H 6.646673 8.687432 0.396776 0.112800 1.118639 0.90212804E+01 0.90489276E+02 1.735566 1.720000 -0.696830 2.535067 0.999428 3.446598 9.485174 0.496543 1.229759 -0.722157 -0.011893 0.021538 -0.004757 0.025059 -0.002649 0.001776 -0.004636 -0.007542 -0.011105 -0.005743 -0.002733 0.008477 1.728546 1.624719 -0.134404 0.058388 1.938466 -0.267501 1.622452 0.000003 22 H 7.051229 7.209043 0.059978 0.115163 0.987790 0.77560219E+01 0.76355782E+02 1.699686 1.673860 -1.104422 2.343919 0.995127 3.764625 10.923552 0.459275 1.354661 -0.691588 0.002399 -0.022249 -0.012740 0.025751 -0.007312 -0.003814 0.007288 -0.006092 -0.004517 -0.007560 -0.005667 0.013227 1.704770 1.524683 0.036689 -0.048190 1.685016 0.377952 1.904612 -0.000001 23 H 8.147421 10.050793 1.813174 0.126875 1.002457 0.72770689E+01 0.68625618E+02 1.557881 1.505751 -0.777917 2.513067 0.999870 3.103655 8.068446 0.555898 1.168372 -0.737331 -0.019587 0.024487 -0.002176 0.031432 -0.002369 0.007238 0.005498 -0.002166 -0.038154 -0.016744 0.007698 0.009046 1.562786 1.616608 -0.308845 0.019948 1.733174 -0.009897 1.338578 0.000005 24 H 10.220226 10.338217 2.712840 0.094330 1.195446 0.86051035E+01 0.85573855E+02 1.830479 1.691703 -0.932836 2.429856 0.998714 3.479744 9.634986 0.493853 1.247163 -0.717334 0.009302 0.041651 0.014336 0.045020 -0.008316 0.005048 0.006136 -0.013214 -0.028560 -0.015359 -0.000505 0.015864 1.896252 1.668312 0.381642 0.127670 2.365517 0.368309 1.654926 0.000001 25 H 11.087867 6.610971 2.182267 0.082721 1.052741 0.77906961E+01 0.77115879E+02 1.790444 1.692378 -1.282873 2.256557 0.993613 3.964522 11.699233 0.448837 1.378636 -0.685587 0.024406 -0.033429 0.005892 0.041808 -0.007130 0.007036 0.006516 -0.007309 -0.025102 -0.015848 0.003420 0.012428 1.817092 2.024334 -0.460088 0.036532 1.983674 -0.055468 1.443270 0.000000 26 H 9.035033 6.211946 1.252612 0.126935 0.904626 0.66554506E+01 0.63101933E+02 1.606367 1.559266 -1.012541 2.408221 0.997506 3.511760 10.020864 0.471571 1.369916 -0.689214 -0.009232 -0.030141 -0.009614 0.032956 -0.002175 0.008070 0.007910 0.001544 -0.034857 -0.017628 0.007708 0.009920 1.613703 1.406325 0.151920 0.066342 1.998690 0.215838 1.436095 -0.000002 27 H 6.071186 5.592563 17.898745 0.097917 1.161759 0.83652694E+01 0.83052299E+02 1.830491 1.694157 -0.950875 2.425433 0.998250 3.541182 9.972188 0.479486 1.286644 -0.707916 0.023023 0.035732 -0.019670 0.046838 0.001218 0.001480 -0.012164 -0.012313 -0.026485 -0.014949 -0.001491 0.016440 1.888163 2.171270 0.532973 -0.188299 1.897631 -0.240634 1.595588 0.000001 28 H 16.582991 5.634387 17.225149 0.143602 0.957502 0.66729098E+01 0.63345595E+02 1.667330 1.557287 -1.318224 2.274792 0.994477 3.551319 10.159202 0.473425 1.362867 -0.689704 -0.008663 0.028795 -0.021569 0.037006 0.007233 0.007247 -0.011314 -0.002572 -0.017568 -0.018280 0.006043 0.012238 1.715216 1.611874 -0.231408 0.210091 1.834189 -0.443907 1.699585 -0.000000 29 H 3.351854 2.183924 19.102914 0.119770 1.059287 0.78145283E+01 0.75531417E+02 1.649360 1.584248 -0.916189 2.440547 0.998968 3.343259 8.997004 0.526146 1.204411 -0.726784 -0.016553 -0.024384 0.006898 0.030268 0.002887 0.003570 -0.011365 0.000089 -0.025014 -0.016085 0.005156 0.010929 1.656285 1.745856 0.284046 0.007791 1.839795 -0.164778 1.383203 0.000003 30 H 5.528069 2.254396 19.785738 0.085806 1.156118 0.80804006E+01 0.79893476E+02 1.837175 1.669512 -1.254507 2.272942 0.994066 3.790171 10.810214 0.478906 1.293533 -0.703775 0.016391 -0.033761 0.021671 0.043337 0.000619 0.001432 -0.011049 0.003369 -0.025575 -0.015450 0.006044 0.009407 1.929555 1.782687 -0.441867 0.359485 2.256197 -0.571399 1.749781 0.000003 31 H 14.061466 4.325636 18.440852 0.119158 0.923674 0.69517592E+01 0.66349507E+02 1.607700 1.569179 -0.838217 2.470574 0.997706 3.563579 10.061383 0.483150 1.328255 -0.697523 -0.015303 0.004940 0.014842 0.021883 -0.001275 -0.002794 0.004580 -0.000349 -0.003292 -0.005234 -0.000668 0.005902 1.632158 1.574539 -0.112052 -0.237096 1.480230 0.292143 1.841706 -0.000002 32 H 14.477848 4.586015 16.955249 0.120201 0.935279 0.70264393E+01 0.67360320E+02 1.633957 1.588703 -0.910666 2.442841 0.997211 3.574889 10.174146 0.474303 1.347043 -0.693854 -0.001350 0.013263 -0.022622 0.026258 0.002373 -0.000026 -0.004093 0.002899 -0.001200 -0.005391 0.001020 0.004371 1.660378 1.461399 -0.000252 0.142576 1.676326 -0.338807 1.843409 -0.000002 33 H 14.062138 2.038980 18.044076 0.091551 1.193543 0.96884725E+01 0.98566110E+02 1.782398 1.757366 -0.735592 2.508188 0.998949 3.541202 9.697049 0.503655 1.195365 -0.729986 -0.003187 -0.010643 0.024167 0.026598 0.004222 0.001495 -0.006715 0.000890 0.008845 -0.008991 0.001145 0.007846 1.778085 1.628823 0.006843 0.191271 1.752468 -0.299826 1.952966 0.000002 34 H 12.373764 7.018405 18.196327 0.146605 0.873926 0.64684061E+01 0.60815014E+02 1.574406 1.534791 -0.803761 2.506097 0.998743 3.422977 9.685908 0.477046 1.365628 -0.690639 -0.020138 -0.008723 -0.005706 0.022675 0.003876 0.001087 0.003848 0.002717 -0.020062 -0.008160 0.000023 0.008137 1.596560 1.686042 0.286997 0.152345 1.617673 0.168079 1.485964 -0.000002 35 H 13.713593 7.105954 19.001413 0.127176 1.007879 0.77401452E+01 0.76520989E+02 1.753082 1.693283 -1.250555 2.277413 0.994176 3.865942 11.415934 0.445998 1.389125 -0.684020 0.018205 -0.005409 0.008626 0.020859 -0.003696 0.006512 -0.000252 0.002058 -0.005424 -0.007339 -0.000718 0.008057 1.782429 1.714861 -0.314908 0.268955 1.774014 -0.266801 1.858411 -0.000000 36 H 10.560282 8.398011 18.883764 0.117415 1.050926 0.76683151E+01 0.75043475E+02 1.750887 1.652824 -1.075507 2.367996 0.997333 3.614596 10.350955 0.468499 1.335933 -0.696168 -0.021258 -0.016328 -0.020557 0.033780 -0.004276 -0.000542 0.012017 0.012083 -0.014168 -0.016499 0.004780 0.011720 1.787536 1.802816 0.342909 0.290688 1.798079 0.361997 1.761711 -0.000001 37 H 9.713325 10.084476 20.219423 0.093395 1.117193 0.81030648E+01 0.78601259E+02 1.676800 1.587920 -0.770073 2.495801 0.999547 3.336932 8.836381 0.541112 1.166914 -0.736581 -0.036267 0.005022 -0.001578 0.036648 -0.001053 0.003211 0.017420 0.016393 -0.026141 -0.024130 0.010556 0.013574 1.694895 2.229647 -0.108677 -0.080157 1.452284 0.003299 1.402753 0.000004 38 H 11.138824 11.423564 21.462808 0.109035 1.135812 0.85930272E+01 0.85751980E+02 1.792061 1.711584 -0.897524 2.447224 0.998516 3.521206 9.889899 0.480094 1.278443 -0.710177 -0.010373 0.023960 0.017290 0.031315 -0.002606 0.000754 0.012849 0.012037 -0.021386 -0.018035 0.007330 0.010705 1.817648 1.611857 -0.201542 -0.190176 2.031540 0.303467 1.809546 0.000002 39 H 14.258173 9.385041 20.032569 0.119817 1.049372 0.81126261E+01 0.79953980E+02 1.709898 1.672513 -0.939044 2.434503 0.998623 3.474977 9.759859 0.480638 1.293031 -0.706818 0.030293 -0.001868 -0.007477 0.031258 -0.002414 -0.000555 0.012589 0.012481 -0.018812 -0.017428 0.006425 0.011004 1.697304 2.052344 -0.110864 0.024206 1.551025 0.083932 1.488543 -0.000001 40 H 14.650249 11.049552 21.721173 0.139562 1.006951 0.76864311E+01 0.75073002E+02 1.701166 1.651075 -0.838052 2.486267 0.998542 3.472801 9.852520 0.471528 1.329964 -0.698732 0.019659 -0.009973 -0.001830 0.022120 -0.004615 0.001123 0.003232 0.010432 -0.016991 -0.008403 -0.001393 0.009797 1.718265 1.979284 -0.273941 0.177929 1.680282 -0.081714 1.495229 0.000001 41 H 13.429672 11.605796 22.537794 0.132513 1.032561 0.79963547E+01 0.79719530E+02 1.785819 1.725179 -1.285165 2.267238 0.994242 3.856287 11.444336 0.440175 1.395750 -0.683041 -0.006754 0.006011 0.017010 0.019264 0.001746 0.001293 0.001201 0.004087 0.011332 -0.004635 0.000097 0.004537 1.816506 1.558898 0.049015 -0.218569 1.561915 -0.000677 2.328706 0.000000 42 H 12.840476 10.651906 14.583821 0.105644 1.169134 0.83766775E+01 0.82557099E+02 1.790719 1.660967 -0.897332 2.456198 0.999015 3.373337 9.230112 0.503202 1.235041 -0.720714 -0.012983 0.008169 0.047149 0.049582 -0.011772 -0.006148 0.008725 0.008098 0.025799 -0.017317 -0.001314 0.018631 1.843199 1.479725 0.011565 -0.070922 1.503358 0.058117 2.546512 0.000003 43 H 11.427896 11.561348 13.019786 0.128168 1.013261 0.74515910E+01 0.70667974E+02 1.565913 1.521703 -0.816849 2.497101 0.999723 3.126945 8.143973 0.554231 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0.80217031E+02 1.745694 1.692981 -0.959673 2.417717 0.996347 3.643943 10.454714 0.465731 1.327455 -0.698186 0.011789 0.008186 -0.022592 0.026766 0.000554 -0.006289 -0.001586 0.003176 0.007561 -0.005130 -0.002905 0.008035 1.772342 1.657946 0.318707 -0.183237 1.814861 -0.364696 1.844221 0.000000 47 H 10.830714 11.992154 10.726790 0.118997 1.094196 0.88174624E+01 0.88172320E+02 1.730129 1.716269 -0.704981 2.537121 0.999373 3.431815 9.511193 0.488944 1.252733 -0.716937 -0.018270 0.013660 0.009253 0.024617 -0.005178 -0.000281 0.004520 0.000495 -0.001726 -0.006708 -0.000371 0.007079 1.727836 1.705631 -0.236817 -0.066739 1.939111 0.132197 1.538765 0.000002 48 H 10.071963 10.518503 9.012811 0.095726 0.993773 0.74840771E+01 0.72963690E+02 1.699964 1.636753 -1.093862 2.345402 0.994826 3.797616 10.936108 0.468035 1.342329 -0.693744 -0.017363 0.011194 -0.016814 0.026636 0.001230 0.001979 -0.000762 0.009096 0.001057 -0.005090 -0.000167 0.005257 1.732942 1.623093 -0.119347 0.442039 1.541152 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26.699567 0.33332089E+03 0.73659346E+04 7.882391 6.170792 0.168093 2.066698 0.999736 26.252217 74.256068 0.646979 0.428401 -1.051928 0.039080 -0.003004 -0.030669 0.049769 -0.027274 0.002879 -0.018804 -0.010343 0.064177 -0.040136 0.003713 0.036423 8.796364 9.190443 1.167747 -0.995255 11.221758 3.023062 5.976892 0.000006 236 C 8.769864 10.282225 6.163867 -0.249038 30.978364 0.44327046E+03 0.10518949E+05 8.755603 7.043950 -0.185317 1.935727 0.997089 29.828116 87.421330 0.614904 0.419754 -1.057336 -0.064004 0.041324 -0.016327 0.077915 0.014978 0.002629 0.008387 0.026794 -0.067044 -0.025551 -0.006356 0.031907 10.323727 12.157104 3.549958 2.770010 10.733920 2.116262 8.080156 -0.000005 237 C 13.974882 2.657287 17.301274 -0.162649 27.001136 0.39277807E+03 0.90674481E+04 7.988185 6.603575 -0.073364 1.963809 0.999374 29.248674 85.294151 0.637274 0.416334 -1.056663 -0.054372 0.089067 0.000000 0.104351 0.027334 0.012413 0.007578 0.028089 -0.019692 -0.027449 -0.011238 0.038687 9.220266 11.849531 3.232479 2.928785 8.527789 1.787936 7.283478 0.000005 238 C 7.330529 10.349020 5.767091 -0.162649 27.001128 0.39277795E+03 0.90674442E+04 7.988182 6.603573 -0.073364 1.963809 0.999374 29.248670 85.294129 0.637274 0.416334 -1.056664 0.054372 -0.089067 0.000000 0.104351 0.027334 0.012413 0.007578 0.028089 -0.019692 -0.027449 -0.011238 0.038687 9.220262 11.849523 3.232478 2.928783 8.527788 1.787934 7.283476 0.000006 239 N 7.623097 5.818866 21.254039 -0.228500 33.252803 0.54348707E+03 0.13301919E+05 8.681483 7.641380 -0.176073 1.972114 0.996647 28.144695 78.460757 0.621148 0.402889 -1.089869 -0.002792 0.107083 0.104889 0.149921 -0.004980 -0.003955 -0.082849 0.007873 -0.012319 -0.086283 0.006413 0.079870 9.094316 6.309854 -1.115518 -0.102889 10.180408 0.493496 10.792685 -0.000004 240 N 10.873186 8.516301 2.510530 -0.216604 32.842999 0.50884628E+03 0.12231560E+05 8.584854 7.354178 0.047552 2.050018 0.997781 27.469570 75.504781 0.639290 0.398578 -1.094514 -0.139898 -0.022181 -0.053747 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0.047552 2.050018 0.997781 27.469571 75.504783 0.639290 0.398578 -1.094514 0.083664 0.114297 0.053746 0.151500 -0.062569 -0.019546 -0.028683 0.048794 0.014567 -0.083258 0.018529 0.064730 9.189827 10.772663 -0.308080 2.037229 10.592199 1.000012 6.204618 0.000001 244 N 16.467245 10.306528 15.673340 -0.220442 33.495601 0.49600473E+03 0.11830374E+05 8.660733 7.216096 0.094103 2.062816 0.998255 27.379385 74.622695 0.652294 0.393686 -1.099435 0.073436 0.116139 0.053455 0.147440 -0.044908 -0.038207 -0.010459 0.073526 0.046449 -0.073891 0.004973 0.068919 9.460603 10.602101 1.478585 -1.357743 10.710174 2.715614 7.069533 0.000003 245 N 13.682314 7.187441 1.814327 -0.228500 33.252798 0.54348697E+03 0.13301916E+05 8.681482 7.641379 -0.176073 1.972114 0.996647 28.144693 78.460749 0.621149 0.402889 -1.089869 0.002792 -0.107083 -0.104889 0.149921 -0.004980 -0.003955 -0.082849 0.007873 -0.012318 -0.086283 0.006413 0.079870 9.094314 6.309853 -1.115518 -0.102889 10.180407 0.493497 10.792684 -0.000005 246 N 10.432225 4.490006 20.557836 -0.216604 32.843002 0.50884634E+03 0.12231562E+05 8.584855 7.354179 0.047552 2.050018 0.997781 27.469572 75.504787 0.639290 0.398578 -1.094514 0.139898 0.022181 0.053747 0.151500 -0.016598 -0.034445 -0.004276 -0.130148 0.014567 -0.083258 0.018528 0.064730 9.189824 10.379414 -0.106029 1.820505 10.985441 1.355022 6.204617 0.000001 247 N 15.273269 9.070092 4.139157 -0.220442 33.495582 0.49600444E+03 0.11830366E+05 8.660730 7.216094 0.094103 2.062816 0.998255 27.379383 74.622688 0.652294 0.393686 -1.099435 0.136862 0.012242 0.053455 0.147440 0.003739 -0.026764 -0.029204 -0.115832 0.046449 -0.073892 0.004973 0.068919 9.460598 11.889657 0.817021 1.794927 9.422604 -2.448727 7.069533 0.000003 248 N 7.239795 3.254478 9.719856 -0.228500 33.252790 0.54348657E+03 0.13301904E+05 8.681481 7.641376 -0.176073 1.972114 0.996647 28.144693 78.460748 0.621149 0.402889 -1.089869 0.093970 -0.051422 0.104889 0.149921 0.000300 -0.075499 0.034345 -0.012682 -0.012318 -0.086283 0.006413 0.079870 9.094313 8.465104 -2.222901 0.391921 8.025153 -0.317046 10.792682 -0.000005 249 N 13.963784 6.645915 14.044713 -0.216604 32.843014 0.50884653E+03 0.12231568E+05 8.584857 7.354180 0.047552 2.050018 0.997781 27.469571 75.504782 0.639290 0.398578 -1.094514 -0.083664 -0.114297 -0.053747 0.151500 -0.062569 -0.019546 -0.028683 0.048794 0.014567 -0.083258 0.018529 0.064729 9.189827 10.772663 -0.308080 2.037229 10.592199 1.000011 6.204618 0.000001 250 N 4.838166 2.699779 7.395026 -0.220442 33.495600 0.49600473E+03 0.11830374E+05 8.660732 7.216096 0.094103 2.062816 0.998255 27.379385 74.622693 0.652294 0.393686 -1.099435 -0.073436 -0.116139 -0.053455 0.147440 -0.044908 -0.038207 -0.010459 0.073526 0.046449 -0.073891 0.004973 0.068919 9.460602 10.602100 1.478584 -1.357743 10.710173 2.715613 7.069533 0.000003 251 O 9.113806 4.075098 17.632998 -0.586032 31.872488 0.52163712E+03 0.12432672E+05 7.857417 7.005721 0.641108 2.249630 0.997671 27.777299 72.456069 0.728352 0.352832 -1.145123 -0.018531 0.013106 0.027804 0.035892 0.014961 0.013801 -0.055354 -0.051195 -0.077162 -0.064888 -0.005920 0.070808 8.291412 5.872886 0.121430 -1.164089 10.929283 -2.035841 8.072067 0.000005 252 O 8.715616 6.184072 18.116511 -0.617386 32.268388 0.53557396E+03 0.12833550E+05 7.918114 7.093575 0.834220 2.304876 0.997091 28.193767 73.445951 0.725499 0.352324 -1.146939 -0.001179 -0.020321 -0.008311 0.021986 -0.023380 0.007553 0.057963 0.070993 0.039590 -0.083712 0.031942 0.051770 8.385546 6.809570 -0.740857 -2.109856 7.404657 1.978487 10.942409 0.000005 253 O 17.339102 6.878958 14.772751 -0.597048 31.518356 0.51386241E+03 0.12179148E+05 7.749966 6.925039 0.847458 2.317260 0.997633 27.653817 71.503660 0.738426 0.349968 -1.149563 -0.011411 0.033080 -0.001207 0.035013 0.052306 -0.023675 0.007048 0.022360 0.151624 -0.081932 0.022198 0.059734 8.157178 8.207715 0.371075 -2.332716 6.297725 -2.083958 9.966093 0.000003 254 O 16.953080 8.235584 13.133513 -0.612487 34.409661 0.54355046E+03 0.13098808E+05 8.344557 7.173121 0.650831 2.246003 0.997451 28.277274 74.351877 0.715989 0.354983 -1.142522 -0.012789 -0.023259 0.044771 0.052048 -0.038817 0.048963 0.031653 0.004150 -0.152571 -0.092610 0.025870 0.066741 9.203029 11.634023 -4.107534 1.264614 8.920133 -1.109998 7.054931 0.000006 255 O 14.935360 7.628979 16.969551 -0.586032 31.872490 0.52163726E+03 0.12432676E+05 7.857417 7.005722 0.641108 2.249630 0.997671 27.777297 72.456057 0.728352 0.352832 -1.145123 -0.003188 0.022472 -0.027804 0.035892 -0.012099 -0.042928 0.037572 0.054135 -0.077162 -0.064888 -0.005920 0.070808 8.291412 9.971928 -1.984687 -2.342802 6.830242 -0.105010 8.072066 0.000005 256 O 13.241487 8.946979 16.486038 -0.617386 32.268402 0.53557428E+03 0.12833560E+05 7.918117 7.093577 0.834223 2.304877 0.997091 28.193773 73.445970 0.725498 0.352324 -1.146939 0.018613 -0.008239 0.008312 0.021986 0.015245 0.055007 -0.019770 -0.079353 0.039587 -0.083711 0.031943 0.051768 8.385548 6.678061 -0.673285 0.795557 7.536171 -2.780828 10.942413 0.000005 257 O 8.682384 1.594294 19.829798 -0.597048 31.518345 0.51386220E+03 0.12179142E+05 7.749964 6.925038 0.847458 2.317260 0.997633 27.653817 71.503658 0.738426 0.349968 -1.149563 -0.024208 0.025267 0.001207 0.035013 0.039546 -0.004551 -0.024279 0.072028 0.151624 -0.081932 0.022198 0.059734 8.157175 6.998317 0.992466 -2.919673 7.507115 -1.122466 9.966093 0.000003 258 O 7.652135 2.557640 21.469036 -0.612488 34.409678 0.54355084E+03 0.13098820E+05 8.344560 7.173124 0.650831 2.246003 0.997451 28.277274 74.351879 0.715989 0.354983 -1.142522 0.026533 0.000745 -0.044771 0.052048 -0.020915 0.050530 0.029085 -0.065531 -0.152571 -0.092610 0.025870 0.066741 9.203033 6.147585 -1.288564 -0.409356 14.406582 1.632106 7.054934 0.000006 259 O 12.191605 8.931209 5.435368 -0.586032 31.872487 0.52163709E+03 0.12432671E+05 7.857417 7.005721 0.641108 2.249630 0.997671 27.777299 72.456067 0.728353 0.352832 -1.145123 0.018531 -0.013106 -0.027804 0.035892 0.014961 0.013801 -0.055354 -0.051195 -0.077162 -0.064888 -0.005920 0.070808 8.291411 5.872885 0.121430 -1.164089 10.929282 -2.035841 8.072067 0.000005 260 O 12.589795 6.822235 4.951855 -0.617386 32.268379 0.53557378E+03 0.12833545E+05 7.918113 7.093574 0.834221 2.304876 0.997091 28.193764 73.445938 0.725499 0.352324 -1.146939 0.001179 0.020321 0.008311 0.021986 -0.023380 0.007553 0.057963 0.070993 0.039590 -0.083711 0.031942 0.051769 8.385544 6.809569 -0.740857 -2.109855 7.404656 1.978487 10.942406 0.000005 261 O 3.966309 6.127349 8.295615 -0.597048 31.518356 0.51386241E+03 0.12179148E+05 7.749966 6.925039 0.847458 2.317260 0.997633 27.653817 71.503660 0.738426 0.349968 -1.149563 0.011411 -0.033080 0.001207 0.035013 0.052306 -0.023675 0.007048 0.022360 0.151624 -0.081932 0.022198 0.059734 8.157178 8.207715 0.371075 -2.332716 6.297726 -2.083958 9.966094 0.000003 262 O 4.352331 4.770723 9.934853 -0.612488 34.409665 0.54355054E+03 0.13098811E+05 8.344558 7.173122 0.650831 2.246003 0.997451 28.277276 74.351884 0.715989 0.354983 -1.142522 0.012789 0.023259 -0.044771 0.052048 -0.038817 0.048963 0.031653 0.004150 -0.152571 -0.092611 0.025870 0.066741 9.203030 11.634025 -4.107535 1.264614 8.920134 -1.109998 7.054932 0.000006 263 O 6.370051 5.377328 6.098815 -0.586032 31.872495 0.52163736E+03 0.12432679E+05 7.857418 7.005723 0.641108 2.249630 0.997671 27.777299 72.456065 0.728352 0.352832 -1.145123 0.003188 -0.022472 0.027804 0.035892 -0.012099 -0.042928 0.037572 0.054135 -0.077162 -0.064888 -0.005920 0.070808 8.291413 9.971929 -1.984688 -2.342802 6.830242 -0.105010 8.072067 0.000005 264 O 8.063924 4.059328 6.582328 -0.617386 32.268406 0.53557437E+03 0.12833563E+05 7.918118 7.093578 0.834223 2.304877 0.997091 28.193774 73.445977 0.725498 0.352324 -1.146939 -0.018613 0.008239 -0.008312 0.021986 0.015245 0.055007 -0.019770 -0.079353 0.039587 -0.083711 0.031943 0.051768 8.385549 6.678062 -0.673285 0.795557 7.536172 -2.780828 10.942415 0.000005 265 O 12.623027 11.412013 3.238568 -0.597048 31.518345 0.51386220E+03 0.12179142E+05 7.749964 6.925038 0.847458 2.317260 0.997633 27.653817 71.503658 0.738426 0.349968 -1.149563 0.024208 -0.025267 -0.001207 0.035013 0.039546 -0.004551 -0.024279 0.072028 0.151624 -0.081932 0.022198 0.059734 8.157175 6.998317 0.992466 -2.919673 7.507115 -1.122466 9.966094 0.000003 266 O 13.653276 10.448667 1.599330 -0.612488 34.409681 0.54355089E+03 0.13098821E+05 8.344561 7.173124 0.650831 2.246003 0.997451 28.277275 74.351883 0.715989 0.354983 -1.142522 -0.026533 -0.000745 0.044771 0.052048 -0.020915 0.050531 0.029085 -0.065531 -0.152571 -0.092611 0.025870 0.066741 9.203034 6.147585 -1.288564 -0.409356 14.406583 1.632106 7.054934 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000222 The total net atomic charge of the unit cell is -0.000008 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= 33714 The rms potential error without charges in kcal/mol is= 9.33112 The rms potential error with partial charges in kcal/mol is= 0.64426 The RRMSE value at monopole order= 0.06904 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63570 The RRMSE value at monopole order with cloud penetration is= 0.06813 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41467 The RRMSE value at dipole order= 0.04444 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41491 The RRMSE value at dipole order with cloud penetration= 0.04446 ****************************************************** 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.