356 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.632800 0.000000 0.000000 }, { -4.885133 13.554873 0.000000 }, { 0.000000 0.000000 25.846000 }] Cd 7.949887 1.956646 23.991808 0.978249 Cd 4.437009 11.573015 0.092529 1.087766 Cd 6.338787 10.208582 23.282335 1.003775 Cd 6.616100 10.303466 2.577622 1.011986 Cd 3.152281 4.770095 6.426608 0.870989 Cd 10.056747 4.820791 11.068808 0.978267 Cd 8.684492 8.759294 13.015529 1.087761 Cd 6.782714 10.123728 10.359335 1.003779 Cd 6.505400 10.028844 15.500622 1.011980 Cd 1.221552 2.007341 19.349608 0.870989 Cd 0.797780 11.598227 1.854192 0.978244 Cd 4.310658 1.981858 25.753471 1.087765 Cd 2.408880 3.346291 2.563665 1.003777 Cd 2.131567 3.251407 23.268378 1.011986 Cd 5.595386 8.784778 19.419392 0.870988 Cd -1.309080 8.734082 14.777192 0.978264 Cd 0.063175 4.795579 12.830471 1.087761 Cd 1.964953 3.431145 15.486665 1.003779 Cd 2.242267 3.526029 10.345378 1.011982 Cd 7.526115 11.547532 6.496392 0.870988 H 12.277705 1.861084 25.383357 0.122733 H 6.693819 6.392478 25.282557 0.122161 H 7.377603 7.283033 23.243308 0.100039 H 9.221990 5.932968 23.457830 0.136202 H -0.702013 7.478223 21.847624 0.135314 H 1.034629 6.003453 21.899316 0.100279 H -0.678745 3.914647 24.677761 0.096207 H 11.117485 5.243025 24.607977 0.137664 H -2.128441 9.140051 22.757403 0.139085 H 9.609623 10.414209 22.615250 0.094776 H 11.449447 0.860734 7.340264 0.106880 H 9.598472 2.183690 7.490171 0.124265 H 6.118921 0.702142 5.357876 0.128533 H 4.296199 2.094228 5.308768 0.100344 H 5.676934 4.183034 8.301735 0.107237 H 7.527341 2.846523 8.420627 0.121824 H 2.470209 12.615520 6.402054 0.125309 H 4.377112 11.345429 6.345193 0.102366 H 5.728929 4.916352 12.460357 0.122733 H 11.312814 0.384958 12.359557 0.122161 H 5.743897 13.049276 10.320308 0.100041 H 8.784644 0.844469 10.534830 0.136201 H 0.190713 12.854086 8.924624 0.135307 H 3.339204 0.773983 8.976316 0.100283 H 5.052579 2.862789 11.754761 0.096207 H 6.889148 1.534412 11.684977 0.137660 H 1.617141 11.192259 9.834403 0.139086 H 3.511878 9.918101 9.692250 0.094777 H 6.557186 5.916702 20.263264 0.106873 H 8.408161 4.593746 20.413171 0.124253 H -1.745087 6.075294 18.280876 0.128534 H 0.077634 4.683209 18.231768 0.100349 H 12.329700 2.594403 21.224735 0.107234 H 10.479293 3.930913 21.343627 0.121825 H 10.651292 7.716789 19.325054 0.125311 H 8.744388 8.986881 19.268193 0.102372 H -3.530038 11.693789 0.462643 0.122731 H 2.053848 7.162395 0.563443 0.122162 H 1.370064 6.271840 2.602692 0.100040 H -0.474323 7.621905 2.388170 0.136202 H 9.449680 6.076650 3.998376 0.135314 H 7.713038 7.551420 3.946684 0.100281 H 9.426412 9.640226 1.168239 0.096207 H -2.369818 8.311848 1.238023 0.137664 H 10.876108 4.414822 3.088597 0.139082 H -0.861956 3.140664 3.230750 0.094774 H -2.701780 12.694139 18.505736 0.106881 H -0.850805 11.371183 18.355829 0.124264 H 2.628746 12.852731 20.488124 0.128534 H 4.451468 11.460645 20.537232 0.100345 H 3.070733 9.371839 17.544265 0.107237 H 1.220326 10.708350 17.425373 0.121823 H 6.277458 0.939353 19.443946 0.125308 H 4.370555 2.209444 19.500807 0.102365 H 3.018738 8.638521 13.385643 0.122734 H -2.565147 13.169915 13.486443 0.122161 H 3.003770 0.505597 15.525692 0.100040 H -0.036977 12.710404 15.311170 0.136201 H 8.556954 0.700787 16.921376 0.135303 H 5.408463 12.780890 16.869684 0.100282 H 3.695088 10.692084 14.091239 0.096207 H 1.858519 12.020461 14.161023 0.137659 H 7.130526 2.362614 16.011597 0.139086 H 5.235789 3.636772 16.153750 0.094778 H 2.190481 7.638171 5.582736 0.106877 H 0.339506 8.961127 5.432829 0.124254 H 10.492754 7.479579 7.565124 0.128533 H 8.670033 8.871664 7.614232 0.100347 H -3.582033 10.960470 4.621265 0.107231 H -1.731626 9.623960 4.502373 0.121822 H -1.903625 5.838084 6.520946 0.125311 H 0.003279 4.567992 6.577807 0.102369 C -0.079484 1.317534 0.997656 -0.089421 C 0.003735 0.700787 2.246017 -0.029083 C 12.467422 0.135549 2.793953 -0.084806 C 11.235187 0.237210 2.127126 -0.043977 C 11.164635 0.928509 0.920118 -0.062255 C 12.321649 1.432750 0.361844 -0.109696 C 1.124961 1.814997 0.237783 0.594628 C 1.296818 0.528640 3.047243 0.610803 C 7.668292 12.944904 4.104345 0.595576 C 5.103405 13.165848 2.731922 0.582631 C 9.914791 1.097945 0.085292 0.625164 C 5.703234 7.257279 0.961471 -0.085690 C 5.170977 7.009225 2.227925 -0.023813 C 5.134991 5.675425 2.693153 -0.079357 C 5.660516 4.637122 1.938450 -0.046679 C 6.268322 4.898731 0.715934 -0.064926 C 6.282621 6.209487 0.250706 -0.099939 C 5.651686 8.584301 0.273968 0.591475 C 4.536605 8.111236 3.091182 0.605349 C 4.456010 5.407039 4.019053 0.596056 C 5.603320 3.207083 2.457955 0.583039 C 6.876905 3.864494 25.641817 0.614609 C 8.221791 7.667992 23.173524 0.111646 C 9.321392 6.841144 23.284661 -0.187756 C 10.584083 7.407738 23.129585 0.102628 C -1.837542 6.517183 23.217462 0.112719 C -0.734820 6.740838 22.413651 -0.182858 C 0.312273 5.851639 22.465343 0.100982 C -0.691960 4.620856 24.070380 0.113979 C -1.793391 5.430082 24.052288 -0.191944 C -2.960052 8.742893 22.876295 -0.184136 C 9.527943 9.506032 22.798757 0.096682 C 10.615757 0.492042 7.156757 0.121165 C 9.512191 1.295846 7.226542 -0.173243 C 8.263167 0.782116 6.898297 0.122961 C 7.048232 1.641495 6.882790 0.114298 C 6.055651 1.411062 5.954918 -0.151332 C 4.965569 2.256886 5.934242 0.115598 C 5.775342 3.486313 7.691770 0.104968 C 6.883385 2.685220 7.769308 -0.194624 C 3.294333 13.003190 6.590730 -0.173505 C 4.444876 12.246828 6.564884 0.103721 C 4.453317 5.459903 13.920656 -0.089418 C 4.370098 6.076650 15.169017 -0.029084 C 5.539211 6.641888 15.716953 -0.084805 C 6.771446 6.540226 15.050126 -0.043980 C 6.841998 5.848928 13.843118 -0.062254 C 5.684984 5.344686 13.284844 -0.109695 C 3.248872 4.962439 13.160783 0.594628 C 3.077015 6.248796 15.970243 0.610810 C 5.453208 7.387406 17.027345 0.595576 C 8.018095 7.166461 15.654922 0.582633 C 8.091843 5.679492 13.008292 0.625161 C 7.418266 13.075030 13.884471 -0.085693 C 7.950524 13.323085 15.150925 -0.023804 C 12.871643 1.102011 15.616153 -0.079355 C 12.346118 2.140314 14.861450 -0.046686 C 11.738312 1.878705 13.638934 -0.064923 C 11.724013 0.567949 13.173706 -0.099938 C 7.469814 11.748008 13.196968 0.591473 C 8.584896 12.221073 16.014182 0.605321 C -0.082176 1.370398 16.942053 0.596055 C -1.229486 3.570354 15.380955 0.583040 C 11.129728 2.912942 12.718817 0.614603 C 4.899710 12.664318 10.250524 0.111647 C 3.800108 13.491165 10.361661 -0.187756 C 2.537418 12.924571 10.206585 0.102628 C 6.211375 0.260254 10.294462 0.112717 C 5.108653 0.036598 9.490651 -0.182854 C 4.061560 0.925798 9.542343 0.100979 C 5.065793 2.156580 11.147380 0.113978 C 6.167224 1.347354 11.129288 -0.191943 C 2.448752 11.589416 9.953295 -0.184135 C 3.593558 10.826277 9.875757 0.096683 C 7.390876 6.285395 20.079757 0.121162 C 8.494443 5.481591 20.149542 -0.173242 C 9.743467 5.995320 19.821297 0.122960 C 10.958402 5.135941 19.805790 0.114298 C -1.681817 5.366374 18.877918 -0.151334 C -0.591736 4.520550 18.857242 0.115593 C 12.231291 3.291123 20.614770 0.104965 C 11.123249 4.092216 20.692308 -0.194629 C 9.827167 7.329120 19.513730 -0.173511 C 8.676625 8.085482 19.487884 0.103716 C 8.827151 12.237339 24.848344 -0.089421 C 8.743932 12.854086 23.599983 -0.029082 C -3.719755 13.419324 23.052047 -0.084807 C -2.487520 13.317663 23.718874 -0.043977 C -2.416968 12.626364 24.925882 -0.062257 C -3.573982 12.122123 25.484156 -0.109694 C 7.622706 11.739876 25.608217 0.594629 C 7.450849 13.026233 22.798757 0.610800 C 1.079375 0.609969 21.741655 0.595577 C 3.644262 0.389025 23.114078 0.582631 C -1.167124 12.456928 25.760708 0.625165 C 3.044433 6.297594 24.884529 -0.085690 C 3.576690 6.545648 23.618075 -0.023811 C 3.612676 7.879448 23.152847 -0.079356 C 3.087151 8.917751 23.907550 -0.046681 C 2.479345 8.656142 25.130066 -0.064925 C 2.465046 7.345386 25.595294 -0.099940 C 3.095981 4.970572 25.572032 0.591474 C 4.211062 5.443637 22.754818 0.605340 C 4.291657 8.147834 21.826947 0.596054 C 3.144347 10.347790 23.388045 0.583039 C 1.870762 9.690379 0.204183 0.614610 C 0.525876 5.886881 2.672476 0.111645 C -0.573725 6.713729 2.561339 -0.187756 C -1.836416 6.147135 2.716415 0.102627 C 10.585209 7.037690 2.628538 0.112720 C 9.482487 6.814035 3.432349 -0.182857 C 8.435394 7.703234 3.380657 0.100982 C 9.439627 8.934017 1.775620 0.113979 C 10.541058 8.124791 1.793712 -0.191943 C 11.707719 4.811980 2.969705 -0.184135 C -0.780276 4.048841 3.047243 0.096683 C -1.868090 13.062831 18.689243 0.121163 C -0.764524 12.259027 18.619458 -0.173242 C 0.484500 12.772757 18.947703 0.122960 C 1.699435 11.913378 18.963210 0.114297 C 2.692016 12.143811 19.891082 -0.151334 C 3.782098 11.297987 19.911758 0.115596 C 2.972325 10.068560 18.154230 0.104968 C 1.864282 10.869653 18.076692 -0.194625 C 5.453334 0.551683 19.255270 -0.173504 C 4.302791 1.308045 19.281116 0.103722 C 4.294350 8.094970 11.925344 -0.089420 C 4.377569 7.478223 10.676983 -0.029079 C 3.208456 6.912985 10.129047 -0.084804 C 1.976221 7.014647 10.795874 -0.043981 C 1.905669 7.705945 12.002882 -0.062252 C 3.062683 8.210187 12.561156 -0.109695 C 5.498795 8.592434 12.685217 0.594628 C 5.670652 7.306077 9.875757 0.610795 C 3.294459 6.167467 8.818655 0.595575 C 0.729572 6.388412 10.191078 0.582632 C 0.655824 7.875381 12.837708 0.625161 C 1.329401 0.479843 11.961529 -0.085693 C 0.797143 0.231788 10.695075 -0.023803 C -4.123976 12.452862 10.229847 -0.079355 C -3.598451 11.414559 10.984550 -0.046685 C -2.990645 11.676168 12.207066 -0.064924 C -2.976346 12.986924 12.672294 -0.099938 C 1.277853 1.806865 12.649032 0.591474 C 0.162771 1.333800 9.831818 0.605320 C 8.829843 12.184475 8.903947 0.596056 C 9.977153 9.984519 10.465045 0.583039 C -2.382061 10.641931 13.127183 0.614604 C 3.847957 0.890555 15.595476 0.111647 C 4.947559 0.063708 15.484339 -0.187756 C 6.210249 0.630302 15.639415 0.102628 C 2.536292 13.294619 15.551538 0.112716 C 3.639014 13.518275 16.355349 -0.182851 C 4.686107 12.629075 16.303657 0.100979 C 3.681874 11.398293 14.698620 0.113979 C 2.580443 12.207519 14.716712 -0.191942 C 6.298915 1.965457 15.892705 -0.184135 C 5.154109 2.728596 15.970243 0.096683 C 1.356791 7.269478 5.766243 0.121161 C 0.253224 8.073282 5.696458 -0.173242 C -0.995800 7.559553 6.024703 0.122960 C -2.210735 8.418932 6.040210 0.114296 C 10.429484 8.188499 6.968082 -0.151335 C 9.339403 9.034323 6.988758 0.115592 C -3.483624 10.263750 5.231230 0.104965 C -2.375582 9.462657 5.153692 -0.194629 C -1.079500 6.225753 6.332270 -0.173511 C 0.071042 5.469391 6.358116 0.103718 N 8.293915 8.992303 22.972959 -0.247952 N 0.366922 4.780804 23.274323 -0.245764 N 5.656421 12.751069 6.837042 -0.216858 N 4.820888 3.293834 6.759763 -0.220752 N 4.827586 11.340007 10.049959 -0.247953 N 4.006912 1.996633 10.351323 -0.245763 N 7.465080 7.581240 19.760042 -0.216859 N -0.447054 3.483602 19.682763 -0.220752 N 0.453752 4.562570 2.873041 -0.247953 N 8.380745 8.774069 2.571677 -0.245763 N 3.091246 0.803804 19.008958 -0.216859 N 3.926779 10.261039 19.086237 -0.220752 N 3.920081 2.214866 15.796041 -0.247954 N 4.740755 11.558240 15.494677 -0.245763 N 1.282587 5.973633 6.085958 -0.216860 N 9.194721 10.071271 6.163237 -0.220753 O 0.955981 2.246042 24.934153 -0.551714 O 2.242249 1.748579 0.843613 -0.595962 O 1.731451 1.550677 3.669615 -0.608765 O -3.119161 12.955748 3.117028 -0.536803 O 8.182588 13.473544 5.086751 -0.485416 O 7.188774 11.756141 4.149058 -0.589604 O 9.314280 0.275164 3.503425 -0.504844 O 4.841853 11.947265 2.365684 -0.641796 O 9.005270 0.220944 0.118375 -0.581535 O 9.840943 2.101005 25.212773 -0.500784 O 6.076836 8.664275 24.951987 -0.549177 O 5.139965 9.561607 0.921151 -0.600970 O 5.335041 8.887930 3.713295 -0.610117 O 3.307494 8.124791 3.153729 -0.536301 O 4.777844 6.053606 5.016450 -0.494890 O 3.561815 4.498862 4.085477 -0.595394 O 6.535248 2.777393 3.121163 -0.503692 O 4.565730 2.507652 2.144184 -0.629782 O 6.451759 2.645911 25.706949 -0.568084 O 7.759026 4.204722 24.848344 -0.498640 O 3.417852 4.531394 12.011153 -0.551714 O 2.131585 5.028858 13.766613 -0.595961 O 2.642382 5.226759 16.592615 -0.608762 O 2.607861 7.376562 16.040028 -0.536821 O 4.938913 6.858766 18.009751 -0.485417 O 5.932727 8.576168 17.072058 -0.589604 O 8.692353 6.502273 16.426425 -0.504840 O 8.279648 8.385044 15.288684 -0.641790 O 9.001363 6.556492 13.041375 -0.581533 O 8.165690 4.676431 12.289773 -0.500789 O 7.044664 11.668035 12.028987 -0.549181 O 7.981536 10.770702 13.844151 -0.600971 O 7.786460 11.444379 16.636295 -0.610116 O -3.818793 12.207519 16.076729 -0.536293 O 13.228789 0.723830 17.939450 -0.494889 O 0.812019 2.278574 17.008477 -0.595397 O 11.471385 4.000043 16.044163 -0.503685 O -0.191896 4.269785 15.067184 -0.629780 O 11.554875 4.131525 12.783949 -0.568086 O 10.247608 2.572715 11.925344 -0.498640 O 7.791686 11.308831 0.911847 -0.551714 O 6.505418 11.806294 25.002387 -0.595962 O 7.016216 12.004196 22.176385 -0.608763 O 11.866828 0.599125 22.728972 -0.536809 O 0.565079 0.081329 20.759249 -0.485413 O 1.558893 1.798732 21.696942 -0.589604 O -0.566613 13.279709 22.342575 -0.504843 O 3.905814 1.607608 23.480316 -0.641796 O -0.257603 13.333929 25.727625 -0.581534 O -1.093276 11.453868 0.633227 -0.500784 O 2.670831 4.890598 0.894013 -0.549177 O 3.607702 3.993266 24.924849 -0.600971 O 3.412626 4.666943 22.132705 -0.610116 O 5.440173 5.430082 22.692271 -0.536281 O 3.969823 7.501267 20.829550 -0.494891 O 5.185852 9.056011 21.760523 -0.595394 O 2.212419 10.777480 22.724837 -0.503691 O 4.181937 11.047221 23.701816 -0.629781 O 2.295908 10.908962 0.139051 -0.568084 O 0.988641 9.350151 0.997656 -0.498638 O 5.329815 9.023479 13.834847 -0.551713 O 6.616082 8.526015 12.079387 -0.595963 O 6.105285 8.328114 9.253385 -0.608760 O 6.139806 6.178311 9.805972 -0.536800 O 3.808754 6.696107 7.836249 -0.485417 O 2.814940 4.978705 8.773942 -0.589604 O 0.055314 7.052600 9.419575 -0.504839 O 0.468019 5.169829 10.557316 -0.641791 O -0.253696 6.998381 12.804625 -0.581533 O 0.581977 8.878442 13.556227 -0.500786 O 1.703003 1.886838 13.817013 -0.549180 O 0.766131 2.784171 12.001849 -0.600970 O 0.961207 2.110494 9.209705 -0.610112 O 12.566460 1.347354 9.769271 -0.536299 O -4.481122 12.831043 7.906550 -0.494887 O 7.935648 11.276299 8.837523 -0.595397 O -2.723718 9.554830 9.801837 -0.503683 O 8.939563 9.285088 10.778816 -0.629780 O -2.807208 9.423348 13.062051 -0.568085 O -1.499941 10.982158 13.920656 -0.498639 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 7.949887 1.956646 23.991808 0.978249 136.145142 0.39025309E+04 0.14506993E+06 20.615884 19.765218 0.517488 1.892338 0.999138 76.963187 207.025083 0.438922 0.375395 -1.195589 -0.020939 -0.041586 -0.020919 0.051044 0.084946 -0.007014 0.013025 -0.032041 0.105385 -0.105348 0.035551 0.069796 21.401091 25.566393 -7.182625 0.682147 20.924928 2.150751 17.711953 -0.000763 2 Cd 4.437009 11.573015 0.092529 1.087766 143.883840 0.37246798E+04 0.13671529E+06 22.155086 20.114014 0.523399 1.918235 0.997519 74.118321 197.461061 0.409674 0.407324 -1.172620 -0.040356 0.024671 -0.007818 0.047941 -0.012526 -0.022798 -0.058987 0.003869 0.039983 -0.067129 0.003343 0.063786 24.665950 25.874236 4.705945 2.925961 29.605506 5.025101 18.518108 -0.000027 3 Cd 6.338787 10.208582 23.282335 1.003775 154.145783 0.40004400E+04 0.14922053E+06 22.790741 20.581446 0.738426 1.961701 0.997766 76.078140 203.152890 0.413533 0.397078 -1.182185 -0.093343 0.045462 -0.023685 0.106493 0.015994 0.061631 -0.022021 -0.150855 0.145373 -0.124849 0.045135 0.079715 25.096382 26.876110 4.946262 1.298152 26.107779 2.437504 22.305257 0.000034 4 Cd 6.616100 10.303466 2.577622 1.011986 157.368256 0.40789316E+04 0.15275608E+06 22.924109 20.611674 0.773557 1.974221 0.997673 75.802528 202.244328 0.418738 0.390581 -1.188105 -0.075517 0.069832 0.043123 0.111530 0.070565 -0.028809 0.012736 0.098537 0.206540 -0.123669 0.039850 0.083819 25.538463 21.164721 3.149023 2.110501 33.723230 2.716574 21.727439 0.000026 5 Cd 3.152281 4.770095 6.426608 0.870989 167.298300 0.39053688E+04 0.14433706E+06 22.837361 19.088669 1.324088 2.118421 0.997653 77.416163 203.629215 0.473663 0.349881 -1.224103 0.000244 -0.001888 -0.001184 0.002242 0.213677 -0.025505 0.034890 -0.106683 -0.025140 -0.224071 -0.000960 0.225031 27.308444 24.171504 -8.530285 -1.933400 19.188246 1.054591 38.565583 0.000023 6 Cd 10.056747 4.820791 11.068808 0.978267 136.134521 0.39021321E+04 0.14505126E+06 20.614762 19.764163 0.517520 1.892367 0.999137 76.960368 207.014110 0.438935 0.375393 -1.195591 0.020953 0.041612 -0.020987 0.051098 0.084949 0.006995 -0.013048 -0.032047 0.105485 -0.105367 0.035573 0.069794 21.399901 25.564900 -7.182130 -0.682119 20.923735 -2.150649 17.711069 -0.000157 7 Cd 8.684492 8.759294 13.015529 1.087761 143.884378 0.37247000E+04 0.13671618E+06 22.155101 20.114038 0.523398 1.918235 0.997520 74.118302 197.460979 0.409675 0.407323 -1.172621 0.040357 -0.024671 -0.007817 0.047942 -0.012526 0.022799 0.058989 0.003870 0.039988 -0.067132 0.003343 0.063789 24.665942 25.874207 4.705968 -2.925959 29.605492 -5.025093 18.518127 -0.000015 8 Cd 6.782714 10.123728 10.359335 1.003779 154.145731 0.40004386E+04 0.14922045E+06 22.790716 20.581426 0.738433 1.961703 0.997766 76.078114 203.152706 0.413534 0.397077 -1.182186 0.093344 -0.045458 -0.023683 0.106492 0.015994 -0.061631 0.022021 -0.150855 0.145372 -0.124849 0.045135 0.079714 25.096347 26.876019 4.946269 -1.298157 26.107753 -2.437498 22.305270 -0.000010 9 Cd 6.505400 10.028844 15.500622 1.011980 157.368441 0.40789389E+04 0.15275644E+06 22.924143 20.611707 0.773557 1.974221 0.997673 75.802606 202.244657 0.418737 0.390582 -1.188105 0.075515 -0.069834 0.043119 0.111529 0.070563 0.028808 -0.012737 0.098536 0.206541 -0.123668 0.039850 0.083818 25.538491 21.164731 3.149072 -2.110494 33.723224 -2.716565 21.727517 -0.000009 10 Cd 1.221552 2.007341 19.349608 0.870989 167.298368 0.39053691E+04 0.14433707E+06 22.837360 19.088665 1.324094 2.118422 0.997653 77.416204 203.629308 0.473664 0.349881 -1.224103 -0.000245 0.001887 -0.001183 0.002241 0.213677 0.025505 -0.034890 -0.106677 -0.025139 -0.224070 -0.000960 0.225030 27.308448 24.171497 -8.530293 1.933404 19.188254 -1.054593 38.565592 0.000021 11 Cd 0.797780 11.598227 1.854192 0.978244 136.146016 0.39025634E+04 0.14507146E+06 20.615984 19.765311 0.517475 1.892333 0.999138 76.963371 207.025884 0.438920 0.375395 -1.195588 0.020935 0.041588 0.020917 0.051042 0.084944 -0.007014 0.013020 -0.032046 0.105375 -0.105344 0.035549 0.069796 21.401198 25.566538 -7.182667 0.682146 20.925021 2.150761 17.712036 -0.000741 12 Cd 4.310658 1.981858 25.753471 1.087765 143.883837 0.37246804E+04 0.13671531E+06 22.155078 20.114009 0.523400 1.918236 0.997519 74.118292 197.460949 0.409674 0.407324 -1.172621 0.040357 -0.024671 0.007818 0.047943 -0.012525 -0.022798 -0.058988 0.003869 0.039986 -0.067129 0.003342 0.063787 24.665938 25.874219 4.705942 2.925958 29.605495 5.025088 18.518100 -0.000034 13 Cd 2.408880 3.346291 2.563665 1.003777 154.145806 0.40004400E+04 0.14922053E+06 22.790744 20.581447 0.738432 1.961702 0.997766 76.078193 203.153031 0.413533 0.397078 -1.182185 0.093344 -0.045461 0.023684 0.106493 0.015994 0.061631 -0.022020 -0.150853 0.145373 -0.124849 0.045135 0.079714 25.096389 26.876110 4.946269 1.298147 26.107799 2.437492 22.305258 0.000029 14 Cd 2.131567 3.251407 23.268378 1.011986 157.368294 0.40789319E+04 0.15275610E+06 22.924117 20.611679 0.773560 1.974222 0.997673 75.802568 202.244450 0.418738 0.390581 -1.188105 0.075517 -0.069832 -0.043122 0.111529 0.070563 -0.028808 0.012736 0.098534 0.206540 -0.123667 0.039850 0.083817 25.538477 21.164733 3.149043 2.110498 33.723251 2.716569 21.727446 0.000027 15 Cd 5.595386 8.784778 19.419392 0.870988 167.298447 0.39053726E+04 0.14433724E+06 22.837376 19.088680 1.324088 2.118420 0.997653 77.416184 203.629308 0.473663 0.349881 -1.224103 -0.000244 0.001887 0.001184 0.002241 0.213676 -0.025505 0.034890 -0.106684 -0.025139 -0.224070 -0.000960 0.225030 27.308466 24.171519 -8.530290 -1.933417 19.188255 1.054584 38.565623 0.000025 16 Cd -1.309080 8.734082 14.777192 0.978264 136.136217 0.39021964E+04 0.14505425E+06 20.614917 19.764312 0.517542 1.892368 0.999138 76.960956 207.016133 0.438934 0.375392 -1.195592 -0.020947 -0.041607 0.020970 0.051085 0.084944 0.007007 -0.013047 -0.032040 0.105452 -0.105359 0.035567 0.069792 21.400061 25.565091 -7.182188 -0.682118 20.923900 -2.150663 17.711194 -0.000151 17 Cd 0.063175 4.795579 12.830471 1.087761 143.884455 0.37247023E+04 0.13671628E+06 22.155102 20.114038 0.523398 1.918235 0.997519 74.118294 197.460929 0.409675 0.407322 -1.172622 -0.040358 0.024670 0.007817 0.047942 -0.012526 0.022799 0.058989 0.003871 0.039989 -0.067132 0.003343 0.063789 24.665943 25.874206 4.705965 -2.925969 29.605502 -5.025092 18.518121 -0.000019 18 Cd 1.964953 3.431145 15.486665 1.003779 154.145777 0.40004415E+04 0.14922057E+06 22.790709 20.581424 0.738430 1.961702 0.997766 76.078073 203.152565 0.413534 0.397077 -1.182186 -0.093344 0.045461 0.023683 0.106493 0.015993 -0.061632 0.022022 -0.150859 0.145370 -0.124852 0.045136 0.079716 25.096333 26.876024 4.946257 -1.298164 26.107709 -2.437510 22.305267 -0.000007 19 Cd 2.242267 3.526029 10.345378 1.011982 157.368460 0.40789397E+04 0.15275646E+06 22.924133 20.611699 0.773557 1.974221 0.997673 75.802582 202.244545 0.418738 0.390581 -1.188105 -0.075516 0.069833 -0.043121 0.111529 0.070563 0.028809 -0.012737 0.098538 0.206540 -0.123668 0.039850 0.083818 25.538479 21.164731 3.149079 -2.110501 33.723204 -2.716571 21.727502 -0.000008 20 Cd 7.526115 11.547532 6.496392 0.870988 167.298390 0.39053703E+04 0.14433712E+06 22.837364 19.088669 1.324092 2.118421 0.997653 77.416201 203.629317 0.473663 0.349881 -1.224103 0.000246 -0.001888 0.001184 0.002242 0.213677 0.025505 -0.034890 -0.106677 -0.025139 -0.224070 -0.000960 0.225030 27.308450 24.171504 -8.530295 1.933399 19.188256 -1.054603 38.565590 0.000015 21 H 12.277705 1.861084 25.383357 0.122733 0.945375 0.70453055E+01 0.68446382E+02 1.712169 1.645994 -1.399492 2.221547 0.993170 3.874918 11.569751 0.437187 1.442075 -0.673559 -0.002153 0.014604 -0.036480 0.039353 0.000161 0.003550 -0.008732 -0.008303 0.011941 -0.008605 -0.003600 0.012205 1.737810 1.550919 0.039988 0.000681 1.679778 -0.371867 1.982733 0.000004 22 H 6.693819 6.392478 25.282557 0.122161 0.929431 0.68996865E+01 0.66741023E+02 1.698529 1.633350 -1.405024 2.219826 0.993120 3.873310 11.572919 0.436699 1.449975 -0.672051 0.016297 0.006635 -0.034771 0.038970 0.002041 -0.008458 0.000427 0.004845 0.018853 -0.007957 -0.004015 0.011972 1.719047 1.586740 0.069057 -0.375518 1.568920 -0.174602 2.001480 0.000006 23 H 7.377603 7.283033 23.243308 0.100039 0.967171 0.67330650E+01 0.64511305E+02 1.722849 1.595884 -1.264857 2.278847 0.994350 3.825543 11.249375 0.450673 1.418473 -0.678068 -0.041451 -0.023028 0.004471 0.047628 0.001074 0.000865 -0.005806 0.000782 -0.040780 -0.015212 0.006717 0.008495 1.794014 2.401718 0.334468 -0.167822 1.503573 -0.044417 1.476750 0.000004 24 H 9.221990 5.932968 23.457830 0.136202 0.902644 0.65852322E+01 0.62493253E+02 1.625854 1.567947 -1.119735 2.363784 0.996737 3.546749 10.243943 0.461022 1.399983 -0.683043 -0.007534 -0.034756 0.008490 0.036563 -0.000181 0.001065 -0.001855 -0.006823 -0.043729 -0.014771 0.003926 0.010845 1.624925 1.511897 0.034792 -0.043079 1.981616 -0.163331 1.381260 -0.000001 25 H -0.702013 7.478223 21.847624 0.135314 0.973461 0.72135659E+01 0.68533182E+02 1.588724 1.549048 -0.818520 2.507984 0.999662 3.163858 8.518715 0.516826 1.247415 -0.718426 0.005529 0.030274 -0.021046 0.037283 -0.001489 -0.009253 -0.013229 0.000946 -0.006501 -0.017489 0.002645 0.014844 1.571715 1.417167 -0.052276 -0.010477 1.755459 -0.311802 1.542518 0.000012 26 H 1.034629 6.003453 21.899316 0.100279 1.117208 0.82753545E+01 0.82275606E+02 1.808357 1.705128 -1.022590 2.394919 0.997337 3.604969 10.296374 0.467588 1.317524 -0.700843 0.037427 0.014299 -0.031680 0.051077 -0.000128 -0.013339 -0.011396 -0.007033 0.009877 -0.017698 -0.000815 0.018513 1.844025 2.324085 0.116137 -0.433131 1.459129 -0.073980 1.748859 0.000011 27 H -0.678745 3.914647 24.677761 0.096207 0.980703 0.66942606E+01 0.63513848E+02 1.691819 1.555213 -0.965078 2.415938 0.997998 3.609740 10.278422 0.476466 1.354903 -0.691642 -0.003316 -0.033320 0.032010 0.046324 0.002808 -0.006928 -0.008720 0.002857 0.015029 -0.009521 -0.004448 0.013969 1.759831 1.370903 -0.129280 0.065531 2.143192 -0.621550 1.765397 0.000007 28 H 11.117485 5.243025 24.607977 0.137664 0.928555 0.67546324E+01 0.63845796E+02 1.600650 1.545460 -0.881424 2.479905 0.999178 3.316031 9.241150 0.488687 1.326004 -0.699571 -0.027876 -0.009525 0.021610 0.036535 -0.002471 -0.010045 -0.008841 0.006547 -0.006265 -0.015269 0.002703 0.012566 1.593917 1.830286 0.015924 -0.321331 1.367909 -0.118811 1.583557 0.000006 29 H -2.128441 9.140051 22.757403 0.139085 0.933089 0.67539898E+01 0.63137240E+02 1.544047 1.497838 -0.804513 2.516616 0.999753 3.117856 8.334851 0.525994 1.245663 -0.718477 0.033095 0.019045 -0.002333 0.038255 0.004349 -0.000203 -0.004936 0.001876 -0.044269 -0.015873 0.003630 0.012243 1.532694 1.875398 0.206111 -0.071071 1.498187 -0.010194 1.224498 0.000006 30 H 9.609623 10.414209 22.615250 0.094776 1.160371 0.82947703E+01 0.82821841E+02 1.872714 1.717317 -1.237571 2.291345 0.994317 3.768848 10.918199 0.460085 1.333300 -0.696189 0.010834 0.045715 -0.013964 0.049013 0.006645 -0.001942 -0.010610 0.003070 -0.034772 -0.016977 0.001600 0.015377 1.951563 1.482156 0.023753 -0.013613 2.915110 -0.123713 1.457423 0.000010 31 H 11.449447 0.860734 7.340264 0.106880 1.125946 0.81415461E+01 0.80759709E+02 1.829343 1.699516 -1.072130 2.376055 0.996966 3.611527 10.363378 0.464134 1.330378 -0.697900 0.045547 0.023793 0.008330 0.052058 0.006004 0.000747 -0.001026 0.004293 -0.060433 -0.020212 0.003763 0.016449 1.883167 2.488241 0.287936 0.258466 1.561456 0.083193 1.599805 0.000004 32 H 9.598472 2.183690 7.490171 0.124265 1.023368 0.75757586E+01 0.72961381E+02 1.645157 1.588169 -0.852653 2.479310 0.999428 3.294739 8.971937 0.509378 1.248529 -0.717279 0.006219 0.032244 0.008054 0.033811 0.002389 0.002749 0.003871 -0.003516 -0.038435 -0.013792 0.003465 0.010327 1.637529 1.489832 0.006981 0.002784 2.025858 0.185266 1.396897 0.000005 33 H 6.118921 0.702142 5.357876 0.128533 1.094306 0.82417144E+01 0.81994532E+02 1.798476 1.716342 -1.059231 2.391043 0.997081 3.529794 10.140097 0.459322 1.340359 -0.696675 0.004362 -0.022089 -0.027947 0.035888 -0.002319 0.006392 0.009981 0.002664 -0.018119 -0.015118 0.005674 0.009444 1.807025 1.556719 -0.180330 0.020098 1.958636 0.391297 1.905718 -0.000028 34 H 4.296199 2.094228 5.308768 0.100344 1.111297 0.78420903E+01 0.77265056E+02 1.831178 1.679153 -1.084725 2.368778 0.996287 3.655185 10.542650 0.461079 1.348279 -0.693761 -0.031675 -0.012605 -0.037122 0.050401 -0.003413 0.005640 0.008510 0.006782 -0.000744 -0.012817 0.004357 0.008460 1.917236 2.116491 0.035637 0.667904 1.490570 0.044779 2.144646 -0.000003 35 H 5.676934 4.183034 8.301735 0.107237 1.050528 0.72877561E+01 0.70920934E+02 1.796894 1.642361 -1.226380 2.300911 0.994882 3.748557 10.956594 0.453472 1.387953 -0.684656 -0.000613 0.035308 0.030394 0.046592 -0.008995 0.005998 0.006877 0.000506 0.010285 -0.015178 0.007053 0.008125 1.883176 1.476060 -0.246140 -0.139558 2.205565 0.631438 1.967904 0.000004 36 H 7.527341 2.846523 8.420627 0.121824 1.004464 0.74499066E+01 0.72168054E+02 1.683787 1.619408 -0.948483 2.433123 0.998301 3.479138 9.817407 0.478982 1.320058 -0.700315 0.021228 0.007554 0.025432 0.033977 -0.006744 0.009836 0.009607 0.003018 0.010422 -0.017556 0.004945 0.012611 1.690247 1.814968 -0.033753 0.352734 1.443030 0.086144 1.812742 0.000002 37 H 2.470209 12.615520 6.402054 0.125309 1.020671 0.76178121E+01 0.73575065E+02 1.653709 1.601801 -0.827495 2.492614 0.999515 3.305444 9.056859 0.502097 1.263043 -0.714169 -0.029906 -0.016327 -0.008988 0.035238 0.006261 0.001894 0.005052 0.000898 -0.054417 -0.019081 0.003044 0.016037 1.645271 1.988750 0.171569 0.122665 1.544580 0.051139 1.402484 -0.000018 38 H 4.377112 11.345429 6.345193 0.102366 1.026250 0.73143920E+01 0.69694140E+02 1.640897 1.551971 -0.724075 2.538690 0.999761 3.256040 8.763886 0.520556 1.234868 -0.720642 -0.007731 -0.048089 -0.014900 0.050934 0.003287 0.003534 0.004788 -0.008770 -0.054065 -0.019124 0.003668 0.015456 1.667739 1.361262 -0.004197 -0.027771 2.201021 0.247135 1.440933 0.000001 39 H 5.728929 4.916352 12.460357 0.122733 0.945367 0.70452336E+01 0.68445517E+02 1.712162 1.645987 -1.399488 2.221551 0.993170 3.874898 11.569681 0.437187 1.442078 -0.673558 0.002153 -0.014604 -0.036480 0.039354 0.000161 -0.003550 0.008731 -0.008303 0.011942 -0.008605 -0.003600 0.012205 1.737802 1.550912 0.039987 -0.000682 1.679771 0.371865 1.982724 -0.000003 40 H 11.312814 0.384958 12.359557 0.122161 0.929425 0.68996273E+01 0.66740310E+02 1.698523 1.633344 -1.405021 2.219829 0.993120 3.873291 11.572851 0.436699 1.449976 -0.672050 -0.016297 -0.006635 -0.034772 0.038970 0.002041 0.008458 -0.000427 0.004845 0.018853 -0.007957 -0.004015 0.011972 1.719040 1.586735 0.069057 0.375517 1.568913 0.174601 2.001472 -0.000004 41 H 5.743897 13.049276 10.320308 0.100041 0.967163 0.67329951E+01 0.64510464E+02 1.722839 1.595876 -1.264850 2.278851 0.994350 3.825522 11.249296 0.450675 1.418473 -0.678068 0.041451 0.023028 0.004471 0.047629 0.001074 -0.000865 0.005806 0.000782 -0.040780 -0.015212 0.006717 0.008495 1.794003 2.401703 0.334465 0.167820 1.503565 0.044416 1.476743 -0.000001 42 H 8.784644 0.844469 10.534830 0.136201 0.902644 0.65852299E+01 0.62493211E+02 1.625853 1.567946 -1.119732 2.363786 0.996737 3.546742 10.243913 0.461022 1.399982 -0.683044 0.007534 0.034756 0.008491 0.036563 -0.000181 -0.001065 0.001855 -0.006823 -0.043729 -0.014771 0.003926 0.010845 1.624923 1.511896 0.034792 0.043079 1.981615 0.163330 1.381259 -0.000002 43 H 0.190713 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1.370902 -0.129279 -0.065530 2.143190 0.621549 1.765396 -0.000003 46 H 6.889148 1.534412 11.684977 0.137660 0.928555 0.67546332E+01 0.63845809E+02 1.600652 1.545461 -0.881425 2.479905 0.999178 3.316029 9.241146 0.488686 1.326007 -0.699571 0.027876 0.009525 0.021611 0.036535 -0.002471 0.010045 0.008841 0.006546 -0.006265 -0.015269 0.002703 0.012566 1.593919 1.830289 0.015925 0.321332 1.367910 0.118812 1.583559 -0.000003 47 H 1.617141 11.192259 9.834403 0.139086 0.933078 0.67538740E+01 0.63135835E+02 1.544030 1.497822 -0.804506 2.516621 0.999753 3.117825 8.334725 0.525999 1.245657 -0.718479 -0.033095 -0.019045 -0.002334 0.038255 0.004349 0.000203 0.004936 0.001876 -0.044269 -0.015873 0.003630 0.012243 1.532677 1.875376 0.206107 0.071070 1.498170 0.010194 1.224486 -0.000001 48 H 3.511878 9.918101 9.692250 0.094777 1.160362 0.82946905E+01 0.82820787E+02 1.872699 1.717305 -1.237561 2.291350 0.994317 3.768823 10.918084 0.460088 1.333294 -0.696190 -0.010834 -0.045715 -0.013965 0.049013 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0.121825 1.004460 0.74498662E+01 0.72167591E+02 1.683784 1.619405 -0.948482 2.433124 0.998301 3.479135 9.817405 0.478981 1.320061 -0.700315 -0.021228 -0.007554 0.025431 0.033977 -0.006744 -0.009836 -0.009607 0.003018 0.010422 -0.017556 0.004945 0.012610 1.690244 1.814965 -0.033753 -0.352733 1.443027 -0.086144 1.812739 -0.000013 55 H 10.651292 7.716789 19.325054 0.125311 1.020680 0.76178950E+01 0.73576023E+02 1.653713 1.601805 -0.827499 2.492609 0.999514 3.305461 9.056898 0.502099 1.263035 -0.714170 0.029905 0.016327 -0.008988 0.035237 0.006261 -0.001894 -0.005052 0.000898 -0.054416 -0.019081 0.003044 0.016037 1.645275 1.988755 0.171569 -0.122665 1.544583 -0.051139 1.402487 0.000004 56 H 8.744388 8.986881 19.268193 0.102372 1.026258 0.73144621E+01 0.69694990E+02 1.640904 1.551978 -0.724076 2.538688 0.999761 3.256060 8.763958 0.520556 1.234866 -0.720642 0.007730 0.048088 -0.014900 0.050933 0.003287 -0.003534 -0.004787 -0.008769 -0.054064 -0.019123 0.003668 0.015455 1.667746 1.361268 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0.67539928E+01 0.63137270E+02 1.544048 1.497838 -0.804515 2.516615 0.999753 3.117856 8.334849 0.525993 1.245663 -0.718477 -0.033095 -0.019045 0.002333 0.038255 0.004349 -0.000203 -0.004936 0.001876 -0.044269 -0.015873 0.003630 0.012243 1.532695 1.875399 0.206111 -0.071071 1.498188 -0.010194 1.224498 0.000012 66 H -0.861956 3.140664 3.230750 0.094774 1.160370 0.82947612E+01 0.82821718E+02 1.872713 1.717316 -1.237571 2.291345 0.994317 3.768844 10.918181 0.460085 1.333299 -0.696189 -0.010834 -0.045715 0.013965 0.049013 0.006645 -0.001942 -0.010610 0.003070 -0.034772 -0.016977 0.001600 0.015377 1.951562 1.482155 0.023753 -0.013613 2.915108 -0.123713 1.457422 0.000009 67 H -2.701780 12.694139 18.505736 0.106881 1.125947 0.81415554E+01 0.80759854E+02 1.829346 1.699519 -1.072130 2.376055 0.996966 3.611533 10.363411 0.464133 1.330381 -0.697900 -0.045547 -0.023793 -0.008331 0.052058 0.006004 0.000748 -0.001026 0.004293 -0.060433 -0.020212 0.003763 0.016449 1.883171 2.488245 0.287936 0.258467 1.561459 0.083193 1.599808 -0.000001 68 H -0.850805 11.371183 18.355829 0.124264 1.023379 0.75758754E+01 0.72962848E+02 1.645175 1.588186 -0.852665 2.479304 0.999428 3.294766 8.972056 0.509373 1.248536 -0.717278 -0.006219 -0.032244 -0.008054 0.033811 0.002388 0.002749 0.003871 -0.003516 -0.038435 -0.013792 0.003465 0.010327 1.637547 1.489847 0.006981 0.002784 2.025883 0.185269 1.396911 -0.000001 69 H 2.628746 12.852731 20.488124 0.128534 1.094302 0.82416677E+01 0.81993913E+02 1.798467 1.716334 -1.059223 2.391047 0.997081 3.529782 10.140038 0.459325 1.340355 -0.696676 -0.004362 0.022089 0.027947 0.035888 -0.002319 0.006392 0.009981 0.002664 -0.018119 -0.015118 0.005674 0.009444 1.807016 1.556713 -0.180329 0.020098 1.958626 0.391293 1.905709 -0.000031 70 H 4.451468 11.460645 20.537232 0.100345 1.111293 0.78420564E+01 0.77264624E+02 1.831173 1.679148 -1.084719 2.368781 0.996287 3.655175 10.542608 0.461080 1.348277 -0.693762 0.031675 0.012605 0.037122 0.050401 -0.003412 0.005640 0.008510 0.006782 -0.000744 -0.012817 0.004357 0.008460 1.917230 2.116484 0.035636 0.667901 1.490566 0.044779 2.144639 -0.000001 71 H 3.070733 9.371839 17.544265 0.107237 1.050524 0.72877173E+01 0.70920437E+02 1.796887 1.642355 -1.226367 2.300917 0.994882 3.748541 10.956525 0.453474 1.387950 -0.684657 0.000613 -0.035308 -0.030394 0.046592 -0.008994 0.005999 0.006877 0.000507 0.010285 -0.015178 0.007053 0.008125 1.883169 1.476055 -0.246138 -0.139557 2.205555 0.631434 1.967896 0.000002 72 H 1.220326 10.708350 17.425373 0.121823 1.004463 0.74498872E+01 0.72167809E+02 1.683784 1.619405 -0.948481 2.433124 0.998301 3.479132 9.817381 0.478982 1.320057 -0.700315 -0.021228 -0.007554 -0.025432 0.033977 -0.006744 0.009836 0.009607 0.003017 0.010421 -0.017556 0.004945 0.012611 1.690244 1.814965 -0.033753 0.352733 1.443027 0.086144 1.812739 -0.000000 73 H 6.277458 0.939353 19.443946 0.125308 1.020670 0.76178026E+01 0.73574949E+02 1.653709 1.601801 -0.827497 2.492614 0.999515 3.305441 9.056849 0.502097 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0.34457420E+03 0.77029138E+04 7.611821 6.359402 -0.054299 2.000993 0.999031 26.473178 76.112296 0.622519 0.440130 -1.041481 0.014130 0.020612 -0.039457 0.046705 0.037335 -0.007023 0.014564 -0.019166 0.081057 -0.054642 0.019877 0.034765 8.130073 10.336037 -2.127161 -0.792690 7.776397 -1.764424 6.277784 0.000022 205 C 9.439627 8.934017 1.775620 0.113979 24.938290 0.32724377E+03 0.71977671E+04 7.558354 6.148517 0.265491 2.112480 0.999769 25.581347 72.166488 0.642805 0.433212 -1.049094 -0.023935 -0.021806 0.032149 0.045628 0.037704 0.019320 0.014300 -0.037599 0.034126 -0.049265 -0.000458 0.049723 8.200303 9.228687 -2.628642 -0.640229 8.651455 -2.530938 6.720768 0.000016 206 C 10.541058 8.124791 1.793712 -0.191943 30.863233 0.43268533E+03 0.10152061E+05 8.479823 6.916604 0.286028 2.071209 0.999770 29.169483 83.551687 0.629621 0.414615 -1.066223 -0.009944 0.007075 0.002554 0.012469 0.019410 -0.006511 0.003796 0.016827 -0.003141 -0.022753 0.000566 0.022188 9.156836 10.681680 -3.864496 -0.252910 9.780439 -2.531351 7.008389 0.000013 207 C 11.707719 4.811980 2.969705 -0.184135 29.887140 0.42141335E+03 0.98156899E+04 8.290068 6.818973 0.289455 2.072230 0.999812 28.975209 82.504361 0.635525 0.413772 -1.067511 0.006630 -0.009597 -0.009840 0.015260 0.019863 -0.004242 0.000163 0.014613 -0.001233 -0.021278 -0.000610 0.021888 8.882246 10.351829 -2.567236 -0.034128 11.874358 -0.518009 4.420549 0.000023 208 C -0.780276 4.048841 3.047243 0.096683 25.774177 0.34196601E+03 0.76096820E+04 7.710350 6.266771 0.038395 2.027263 0.999500 26.309194 74.810152 0.639126 0.430661 -1.049969 0.024090 0.030431 -0.008565 0.039746 0.026746 0.001985 -0.012712 -0.027877 0.108659 -0.049091 0.008682 0.040409 8.357204 9.652046 -0.966024 -0.340262 11.168818 -0.448246 4.250748 0.000019 209 C -1.868090 13.062831 18.689243 0.121163 24.090306 0.32658372E+03 0.72060015E+04 7.484261 6.209175 -0.066718 2.011779 0.998242 25.799087 73.774363 0.627049 0.442695 -1.039611 0.018609 0.037686 0.020535 0.046778 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2.013669 0.999426 25.942080 73.232148 0.618751 0.431701 -1.056512 -0.006938 -0.018750 0.017561 0.026610 0.001193 -0.009608 -0.008995 -0.013140 0.000668 -0.014426 -0.000647 0.015073 11.173104 14.576089 -6.215397 1.508657 10.484500 1.555868 8.458724 0.000006 213 C 2.692016 12.143811 19.891082 -0.151334 31.302926 0.42787265E+03 0.10053526E+05 8.740106 6.973982 0.082317 2.015197 0.999199 29.109521 84.600030 0.611538 0.426264 -1.054395 -0.011495 -0.026285 0.035989 0.046024 0.015939 -0.015514 -0.004164 -0.010000 -0.008704 -0.021928 -0.002555 0.024483 9.681894 11.888382 -3.943608 2.811567 8.467186 0.703455 8.690114 -0.000021 214 C 3.782098 11.297987 19.911758 0.115596 25.410154 0.32772819E+03 0.72237479E+04 7.721909 6.180822 0.127972 2.070391 0.999354 25.729648 73.079496 0.635693 0.437129 -1.044902 -0.028880 -0.036054 -0.010281 0.047324 0.045942 -0.014419 -0.014844 0.004253 0.052147 -0.054691 0.004396 0.050295 8.521060 9.386368 -2.810926 2.202505 7.795550 1.249537 8.381260 -0.000002 215 C 2.972325 10.068560 18.154230 0.104968 26.529163 0.34278593E+03 0.76588251E+04 8.026122 6.383677 -0.060266 2.008932 0.997907 26.265755 75.684327 0.614918 0.445810 -1.037355 0.014212 0.013428 0.049462 0.053187 0.025453 -0.011470 -0.015097 -0.031552 0.065587 -0.041003 0.001693 0.039310 8.920421 9.316144 -3.431021 1.256549 8.954001 1.993889 8.491118 0.000013 216 C 1.864282 10.869653 18.076692 -0.194625 32.297487 0.45108904E+03 0.10739465E+05 8.892668 7.148853 0.069367 1.995808 0.999155 30.062615 87.933380 0.605542 0.424856 -1.055317 0.004816 -0.010346 0.006659 0.013213 0.009060 0.006732 -0.001710 0.015371 0.065168 -0.023181 -0.000253 0.023434 9.810274 10.924980 -4.646877 0.533209 10.193616 2.092538 8.312227 0.000011 217 C 5.453334 0.551683 19.255270 -0.173504 30.486976 0.45097942E+03 0.10748972E+05 8.624906 7.219195 -0.036622 1.968220 0.998525 29.879093 87.786043 0.592985 0.433363 -1.048852 -0.013840 -0.000076 0.027292 0.030601 0.018891 0.002405 -0.005928 0.003333 -0.010377 -0.019494 -0.001412 0.020906 9.221907 11.406494 -3.139408 -0.136520 10.717041 1.077706 5.542186 -0.000020 218 C 4.302791 1.308045 19.281116 0.103722 24.095321 0.33235880E+03 0.73388688E+04 7.396588 6.213895 0.241918 2.103878 0.999539 25.770278 72.847879 0.636696 0.435664 -1.047587 -0.027856 -0.038163 0.013416 0.049116 0.025763 -0.003157 -0.002267 -0.052649 0.100035 -0.053555 0.019388 0.034167 7.860530 10.001720 -1.479334 0.050381 8.557566 1.055696 5.022303 -0.000001 219 C 4.294350 8.094970 11.925344 -0.089420 38.717447 0.50090295E+03 0.12228523E+05 10.201098 7.668063 -0.228521 1.916851 0.998511 29.593689 87.343736 0.569950 0.440199 -1.047138 -0.033303 -0.038001 -0.011452 0.051810 -0.004777 -0.013502 0.001861 -0.006803 -0.009861 -0.016228 0.002570 0.013659 12.109698 15.475406 3.391864 1.455658 8.379740 3.549415 12.473949 -0.000010 220 C 4.377569 7.478223 10.676983 -0.029079 37.790233 0.49694644E+03 0.12113299E+05 10.089752 7.715101 -0.342697 1.885003 0.998430 29.152630 86.101056 0.559433 0.449164 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-0.020166 -0.005075 -0.006505 -0.110033 0.071762 -0.070954 0.023032 0.047922 9.899990 7.051558 0.548141 0.470554 8.960220 3.678549 13.688190 -0.000008 338 O 6.616082 8.526015 12.079387 -0.595963 42.139709 0.73295977E+03 0.19134629E+05 9.785726 8.543551 -0.334304 1.927026 0.994123 29.648137 82.546605 0.628258 0.373446 -1.122203 -0.014216 -0.026261 0.003285 0.030042 -0.019350 -0.063809 -0.016936 0.013138 -0.067613 -0.077006 0.011867 0.065139 10.849842 15.539971 2.533761 -2.430933 8.038073 -1.008855 8.971480 -0.000008 339 O 6.105285 8.328114 9.253385 -0.608760 38.960273 0.59608407E+03 0.14723103E+05 9.098438 7.554765 0.398699 2.155599 0.997029 28.908901 77.351171 0.690635 0.359059 -1.137475 0.000221 -0.047248 -0.014667 0.049472 0.067429 0.050756 -0.026984 -0.089940 0.045659 -0.114192 0.040752 0.073440 10.178724 8.469635 4.394531 -1.892734 13.920053 -2.206941 8.146482 0.000022 340 O 6.139806 6.178311 9.805972 -0.536800 31.602783 0.50411249E+03 0.11921247E+05 7.866169 6.940557 0.740773 2.285913 0.997350 27.401565 71.361989 0.722802 0.358338 -1.139890 -0.017618 0.036161 -0.007001 0.040829 -0.002390 0.092009 0.017901 -0.113529 0.105659 -0.127388 0.035882 0.091506 8.349661 6.476750 -2.186864 -0.404207 12.361980 1.315697 6.210254 0.000066 341 O 3.808754 6.696107 7.836249 -0.485417 31.010267 0.47467754E+03 0.11064297E+05 7.851954 6.771052 0.490429 2.236425 0.995849 26.289996 68.109391 0.725498 0.362197 -1.136152 0.032824 -0.002844 -0.001660 0.032989 -0.010341 -0.007067 -0.042210 0.107303 0.027432 -0.079734 0.029296 0.050437 8.696391 6.011371 1.013216 -1.432431 6.502410 -0.784958 13.575391 0.000017 342 O 2.814940 4.978705 8.773942 -0.589604 40.107991 0.66327582E+03 0.16806683E+05 9.314548 7.992242 0.088184 2.075522 0.993664 28.527660 77.021872 0.669336 0.361139 -1.137144 -0.003583 0.028087 0.007094 0.029190 0.026726 0.008790 -0.003358 -0.017772 -0.138296 -0.048082 -0.003193 0.051275 10.332114 6.811967 2.188059 -1.107469 13.351204 -0.587411 10.833172 0.000003 343 O 0.055314 7.052600 9.419575 -0.504839 33.271718 0.49469740E+03 0.11651797E+05 8.197161 6.889575 0.653491 2.259221 0.997315 27.199627 70.857130 0.722730 0.359813 -1.137918 -0.001249 -0.013773 0.012385 0.018564 -0.101945 -0.037325 0.006942 -0.005679 0.228466 -0.142309 0.039484 0.102825 8.989297 8.870156 -2.893633 4.008741 7.716740 -3.189706 10.380994 0.000009 344 O 0.468019 5.169829 10.557316 -0.641791 44.586047 0.75146876E+03 0.19744208E+05 10.130577 8.630280 -0.158378 1.957808 0.995467 30.839313 86.191832 0.627202 0.371681 -1.123323 0.000309 0.016531 -0.044645 0.047608 -0.006565 -0.068628 -0.027187 -0.189228 -0.003302 -0.132001 0.028897 0.103104 11.305759 7.615050 1.330001 -0.833834 17.224003 -4.230546 9.078223 -0.000008 345 O -0.253696 6.998381 12.804625 -0.581533 36.210645 0.59537020E+03 0.14670782E+05 8.633827 7.546530 0.431129 2.182857 0.996186 28.135956 74.689390 0.692949 0.358706 -1.140103 0.005031 0.019422 -0.041791 0.046358 0.042870 0.060198 -0.046174 -0.021865 -0.085974 -0.105155 0.046574 0.058581 9.310107 10.083529 2.804759 -0.839734 12.384247 0.163265 5.462543 -0.000011 346 O 0.581977 8.878442 13.556227 -0.500786 32.352023 0.49170781E+03 0.11541825E+05 7.994343 6.827400 0.573570 2.251461 0.998069 26.512494 68.521106 0.734013 0.355496 -1.143534 0.010252 -0.012381 -0.029484 0.033581 -0.037545 0.023175 0.015274 -0.010638 0.032084 -0.054845 0.021245 0.033600 8.622008 8.266292 -2.121925 -1.874652 10.524084 3.421909 7.075649 -0.000008 347 O 1.703003 1.886838 13.817013 -0.549180 38.180484 0.64207435E+03 0.16174544E+05 9.077621 7.979044 -0.123583 2.013726 0.993348 28.213822 76.517434 0.653901 0.371833 -1.126318 -0.017441 -0.006105 -0.018945 0.026464 0.028917 -0.002899 -0.001754 0.088529 0.100219 -0.069583 0.031235 0.038348 9.739668 7.452288 0.779870 2.958721 7.823165 2.098066 13.943551 -0.000015 348 O 0.766131 2.784171 12.001849 -0.600970 42.245308 0.74493155E+03 0.19523521E+05 9.798718 8.609834 -0.387166 1.908822 0.993962 29.772508 83.019735 0.626267 0.373168 -1.122560 -0.018373 -0.024529 0.001979 0.030711 -0.015947 0.012022 -0.066072 0.021103 -0.046050 -0.075516 0.009913 0.065604 10.819141 7.494542 -1.198290 0.026462 16.015370 -2.755559 8.947510 -0.000008 349 O 0.961207 2.110494 9.209705 -0.610112 39.014909 0.60420367E+03 0.14980131E+05 9.121362 7.623106 0.316289 2.128916 0.996571 29.023233 77.904286 0.684955 0.360672 -1.135753 -0.036889 -0.019302 -0.009277 0.042655 0.078062 -0.053184 0.044283 -0.025830 0.013711 -0.119889 0.043041 0.076848 10.171278 10.570956 5.058385 -1.544114 11.938515 -2.388421 8.004364 0.000010 350 O 12.566460 1.347354 9.769271 -0.536299 32.050690 0.50910595E+03 0.12051918E+05 7.918949 6.957126 0.807781 2.312027 0.996434 27.247380 70.669121 0.725730 0.356519 -1.142962 0.030802 0.003575 -0.000580 0.031014 0.032927 -0.025104 0.086863 0.084611 0.087929 -0.122153 0.038657 0.083495 8.470563 13.481919 0.759569 1.270744 5.716436 0.080790 6.213334 0.000053 351 O -4.481122 12.831043 7.906550 -0.494887 29.856869 0.46068238E+03 0.10654087E+05 7.612683 6.637825 0.593277 2.263754 0.997169 26.353370 67.923592 0.738431 0.358659 -1.139367 -0.011822 0.020244 -0.003659 0.023727 -0.044724 -0.037439 -0.030368 -0.049388 0.017471 -0.080465 0.030062 0.050402 8.335054 5.691860 0.933275 -0.080198 6.507883 -1.685005 12.805418 -0.000002 352 O 7.935648 11.276299 8.837523 -0.595397 40.586372 0.67947421E+03 0.17326802E+05 9.396357 8.106297 -0.039238 2.032931 0.992930 28.695407 77.801792 0.662304 0.362663 -1.135587 0.029106 0.012297 0.003975 0.031846 0.021745 -0.006964 0.012661 -0.023895 -0.130459 -0.047540 0.000369 0.047171 10.352033 10.459987 3.604902 -0.149256 9.592298 -0.680659 11.003815 0.000001 353 O -2.723718 9.554830 9.801837 -0.503683 30.404436 0.45781609E+03 0.10563995E+05 7.636447 6.570350 0.724873 2.283093 0.998296 26.840526 68.945727 0.750675 0.353604 -1.144207 -0.020064 -0.025862 0.014770 0.035911 -0.073177 0.024103 -0.022304 0.110620 0.238207 -0.131843 0.031511 0.100332 8.216318 9.734409 -2.617949 -3.451167 6.571047 2.186873 8.343498 -0.000010 354 O 8.939563 9.285088 10.778816 -0.629780 42.471558 0.70563616E+03 0.18228741E+05 9.750344 8.318853 -0.057133 2.002186 0.995325 30.032751 82.904891 0.644693 0.367771 -1.127647 0.027027 -0.002821 -0.039351 0.047822 0.057470 0.005927 -0.059272 0.127224 0.005291 -0.115141 0.026638 0.088503 10.822432 14.536194 4.075224 -2.990298 9.273837 -1.998810 8.657265 -0.000005 355 O -2.807208 9.423348 13.062051 -0.568085 37.361570 0.62504809E+03 0.15598437E+05 8.871647 7.756903 0.197506 2.115886 0.994484 28.118889 75.242698 0.679898 0.360989 -1.137720 0.016550 0.014474 -0.049462 0.054128 0.022716 -0.035995 0.021757 -0.061610 -0.096005 -0.068820 0.013200 0.055620 9.597656 10.092083 2.108353 0.964375 12.801949 -0.878859 5.898935 -0.000008 356 O -1.499941 10.982158 13.920656 -0.498639 32.223114 0.49654033E+03 0.11679497E+05 7.966490 6.876272 0.630813 2.271463 0.997140 26.528213 68.550632 0.729212 0.357094 -1.142672 -0.009761 0.025723 -0.022639 0.035630 -0.020493 -0.002126 0.044978 0.070429 0.003425 -0.068418 0.020874 0.047544 8.482261 10.301364 0.476037 3.866048 7.462618 0.539230 7.682800 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001052 The total net atomic charge of the unit cell is 0.000002 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= 9001 The rms potential error without charges in kcal/mol is= 12.25986 The rms potential error with partial charges in kcal/mol is= 0.92552 The RRMSE value at monopole order= 0.07549 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89926 The RRMSE value at monopole order with cloud penetration is= 0.07335 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.15539 The RRMSE value at dipole order= 0.09424 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.13341 The RRMSE value at dipole order with cloud penetration= 0.09245 ****************************************************** 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.