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0.145645 H 2.856453 11.506026 18.759244 0.127237 H 2.534432 11.687949 20.319143 0.112707 C 2.547058 22.127356 0.364061 0.588814 C 3.449936 21.311442 24.795574 -0.044268 C 3.572901 21.569126 23.422509 -0.178068 C 4.390901 20.791590 22.619805 0.049792 C 5.109260 19.734940 23.208876 0.148172 C 5.247801 18.037820 21.535208 -0.005276 C 4.765683 16.799246 22.308837 -0.173113 C 4.010031 15.789946 21.421439 -0.437510 C 5.054715 19.519373 24.584217 0.045658 C 4.203159 20.286940 0.065733 -0.173049 C 5.996082 18.521287 -0.017697 -0.273685 C 7.322468 19.191911 0.308440 0.042972 C 7.386140 20.176042 1.259044 -0.166802 C 8.563252 20.856385 1.529561 -0.097454 C 9.665814 20.604683 0.750875 -0.152820 C 9.648146 19.635256 25.026652 0.042866 C 8.481910 18.875165 24.874960 0.130362 C 8.884672 16.579941 24.680288 0.003479 C 8.864542 15.453512 23.696819 -0.152103 C 9.211253 14.135191 24.321284 -0.444460 C 10.850242 19.485730 24.096274 -0.268699 C 10.977831 20.676954 23.193707 0.051388 C 11.769298 21.778462 23.517316 -0.170476 C 11.844008 22.894923 22.709304 -0.031257 C 12.714776 24.058733 23.079938 0.601653 C 11.097710 22.934796 21.547849 -0.174732 C 10.301584 21.883130 21.155978 0.058288 C 10.251752 20.746733 21.985227 0.134971 C 10.035709 18.760529 20.807086 -0.000326 C 8.979896 17.703878 20.445553 -0.159095 C 9.592657 16.764357 19.401407 -0.440536 C 9.444886 21.970354 19.927272 -0.275055 C 8.046909 22.511139 20.301446 0.036427 C 7.913142 23.802047 20.721127 -0.163874 C 6.718859 24.278038 21.219183 -0.110209 C 5.639674 23.385866 21.391100 -0.159809 C 5.748563 22.087482 20.933496 0.041341 C 6.927306 21.658841 20.332290 0.134490 C 6.729998 20.532412 18.304168 0.007449 C 5.781491 19.844592 17.811169 -0.141874 C 5.808058 19.812195 16.291721 -0.420153 C 4.554305 21.150453 21.145865 -0.271460 C 14.210836 0.533309 3.542008 0.586485 C 14.636786 0.864759 4.912293 -0.039217 C 0.430277 0.889680 5.248543 -0.178084 C 0.837574 1.143874 6.548038 0.052911 C 15.403173 1.360687 7.528980 0.148110 C 15.474508 0.393752 9.758852 -0.003376 C 1.123420 24.347817 9.683006 -0.164859 C 0.854360 22.924828 10.203815 -0.440982 C 14.056571 1.435450 7.210426 0.037896 C 13.675711 1.173779 5.895762 -0.177125 C 13.053506 1.923901 8.241932 -0.272117 C 13.271178 3.394240 8.557957 0.050298 C 13.233945 4.321301 7.559318 -0.156893 C 13.501385 5.669527 7.796969 -0.094950 C 13.846485 6.078232 9.048428 -0.146721 C 13.931918 5.148679 10.102687 0.044086 C 13.577400 3.832850 9.852395 0.121627 C 12.421873 2.990520 11.718207 0.005371 C 11.852707 1.624849 12.125247 -0.159386 C 10.428284 1.943838 12.615718 -0.439866 C 14.474496 5.607225 11.445161 -0.270307 C 0.297576 6.197853 11.275772 0.045358 C 0.477954 7.580968 11.298526 -0.179182 C 1.712652 8.139199 10.979973 -0.041869 C 1.922566 9.609538 11.103854 0.591219 C 2.756097 7.336742 10.524897 -0.176768 C 2.606818 5.941166 10.509727 0.045220 C 1.407875 5.390412 10.944578 0.141267 C 1.196274 3.436606 12.327503 -0.005620 C 2.623720 3.244714 12.838200 -0.166371 C 2.539628 2.589292 14.228710 -0.436026 C 3.738909 5.066439 9.925713 -0.274907 C 3.334727 4.565527 8.573126 0.048094 C 3.000491 5.490096 7.554262 -0.168646 C 2.538761 5.021581 6.345782 -0.096133 C 2.336631 3.690800 6.118244 -0.148530 C 2.633550 2.748786 7.104242 0.048790 C 3.187026 3.207333 8.295024 0.122078 C 4.871029 1.809265 9.013033 -0.010779 C 5.080870 0.620533 9.971221 -0.161007 C 6.460173 -0.032397 9.763908 -0.442619 C 2.313241 1.298384 6.869119 -0.273060 C 13.001839 9.666856 12.276939 0.588814 C 12.096755 8.850942 13.127426 -0.044268 C 11.973790 9.108626 14.500491 -0.178068 C 11.155790 8.331090 15.303195 0.049792 C 10.437431 7.274440 14.714124 0.148172 C 10.298890 5.577320 16.387792 -0.005276 C 10.781008 4.338746 15.614163 -0.173113 C 11.536660 3.329446 16.501561 -0.437510 C 10.491976 7.058873 13.338783 0.045658 C 11.345738 7.826440 12.575267 -0.173049 C 9.552815 6.060787 12.658697 -0.273685 C 8.226429 6.731411 12.332560 0.042972 C 8.162757 7.715542 11.381956 -0.166802 C 6.985645 8.395885 11.111439 -0.097454 C 5.883083 8.144183 11.890125 -0.152820 C 5.898545 7.174756 12.896348 0.042866 C 7.064781 6.414665 13.048040 0.130362 C 6.662019 4.119441 13.242712 0.003479 C 6.682149 2.993012 14.226181 -0.152103 C 6.335438 1.674691 13.601716 -0.444461 C 4.696449 7.025230 13.826726 -0.268699 C 4.568860 8.216454 14.729293 0.051388 C 3.777393 9.317962 14.405684 -0.170476 C 3.702683 10.434423 15.213696 -0.031257 C 2.831915 11.598233 14.843062 0.601653 C 4.448981 10.474296 16.375151 -0.174732 C 5.245107 9.422630 16.767022 0.058288 C 5.294939 8.286233 15.937773 0.134971 C 5.510982 6.300029 17.115914 -0.000326 C 6.566795 5.243378 17.477447 -0.159095 C 5.954034 4.303857 18.521593 -0.440536 C 6.101805 9.509854 17.995728 -0.275055 C 7.499782 10.050639 17.621554 0.036427 C 7.633549 11.341547 17.201873 -0.163874 C 8.827832 11.817538 16.703817 -0.110209 C 9.907017 10.925366 16.531900 -0.159809 C 9.798128 9.626982 16.989504 0.041341 C 8.619385 9.198341 17.590710 0.134490 C 8.816693 8.071912 19.618832 0.007449 C 9.765200 7.384092 20.111831 -0.141874 C 9.738633 7.351695 21.631279 -0.420153 C 10.992386 8.689953 16.777135 -0.271460 C 1.338061 12.993809 9.098992 0.586485 C 0.912111 13.325259 7.728707 -0.039217 C 15.118620 13.350180 7.392457 -0.178084 C 14.711323 13.604374 6.092962 0.052911 C 0.145724 13.821187 5.112020 0.148110 C 0.074389 12.854252 2.882148 -0.003375 C 14.425477 11.887317 2.957994 -0.164859 C 14.694537 10.464328 2.437185 -0.440982 C 1.492326 13.895950 5.430574 0.037896 C 1.873186 13.634279 6.745238 -0.177125 C 2.495391 14.384401 4.399068 -0.272117 C 2.277719 15.854740 4.083043 0.050298 C 2.314952 16.781801 5.081682 -0.156893 C 2.047512 18.130027 4.844031 -0.094950 C 1.702412 18.538732 3.592572 -0.146721 C 1.616979 17.609179 2.538313 0.044086 C 1.971497 16.293350 2.788605 0.121627 C 3.127024 15.451020 0.922793 0.005371 C 3.696190 14.085349 0.515753 -0.159386 C 5.120613 14.404338 0.025282 -0.439866 C 1.074401 18.067725 1.195839 -0.270307 C 15.251321 18.658353 1.365228 0.045358 C 15.070943 20.041468 1.342474 -0.179183 C 13.836245 20.599699 1.661027 -0.041869 C 13.626331 22.070038 1.537146 0.591219 C 12.792800 19.797242 2.116103 -0.176768 C 12.942079 18.401666 2.131273 0.045220 C 14.141022 17.850912 1.696422 0.141267 C 14.352623 15.897106 0.313497 -0.005620 C 12.922971 15.705214 25.084800 -0.166371 C 13.007063 15.049792 23.694290 -0.436026 C 11.809988 17.526939 2.715287 -0.274907 C 12.214170 17.026027 4.067874 0.048094 C 12.548406 17.950596 5.086738 -0.168646 C 13.010136 17.482081 6.295218 -0.096133 C 13.212266 16.151300 6.522756 -0.148530 C 12.915347 15.209286 5.536758 0.048790 C 12.361871 15.667833 4.345976 0.122078 C 10.677868 14.269765 3.627967 -0.010779 C 10.468027 13.081033 2.669779 -0.161007 C 9.088724 12.428103 2.877092 -0.442619 C 13.235656 13.758884 5.771881 -0.273060 C 13.000736 2.793644 24.917939 0.588814 C 12.097858 3.609558 0.486426 -0.044268 C 11.974893 3.351875 1.859491 -0.178068 C 11.156893 4.129410 2.662195 0.049792 C 10.438534 5.186060 2.073124 0.148172 C 10.299993 6.883180 3.746792 -0.005276 C 10.782111 8.121754 2.973163 -0.173113 C 11.537763 9.131054 3.860561 -0.437510 C 10.493079 5.401627 0.697783 0.045658 C 11.344635 4.634060 25.216267 -0.173049 C 9.553918 6.399713 0.017697 -0.273685 C 8.225326 5.729089 24.973560 0.042972 C 8.161654 4.744958 24.022956 -0.166802 C 6.984542 4.064615 23.752439 -0.097454 C 5.881980 4.316317 24.531125 -0.152820 C 5.899648 5.285744 0.255348 0.042866 C 7.065884 6.045835 0.407040 0.130362 C 6.663122 8.341059 0.601712 0.003479 C 6.683252 9.467488 1.585181 -0.152103 C 6.336541 10.785809 0.960716 -0.444461 C 4.697552 5.435270 1.185726 -0.268699 C 4.569963 4.244046 2.088293 0.051388 C 3.778496 3.142538 1.764684 -0.170476 C 3.703786 2.026077 2.572696 -0.031257 C 2.833018 0.862267 2.202062 0.601653 C 4.450084 1.986204 3.734151 -0.174732 C 5.246210 3.037870 4.126022 0.058288 C 5.296042 4.174268 3.296773 0.134971 C 5.512085 6.160471 4.474914 -0.000326 C 6.567898 7.217122 4.836447 -0.159095 C 5.955137 8.156643 5.880593 -0.440536 C 6.102908 2.950646 5.354728 -0.275055 C 7.500885 2.409861 4.980554 0.036427 C 7.634652 1.118953 4.560873 -0.163874 C 8.828935 0.642962 4.062817 -0.110209 C 9.908120 1.535134 3.890900 -0.159809 C 9.799231 2.833518 4.348504 0.041341 C 8.620488 3.262159 4.949710 0.134490 C 8.817796 4.388588 6.977832 0.007449 C 9.766303 5.076408 7.470831 -0.141874 C 9.739736 5.108805 8.990279 -0.420153 C 10.993489 3.770547 4.136135 -0.271461 C 1.336958 24.387691 21.739992 0.586485 C 0.911008 24.056241 20.369707 -0.039217 C 15.117517 24.031320 20.033457 -0.178084 C 14.710220 23.777126 18.733962 0.052911 C 0.144621 23.560313 17.753020 0.148110 C 0.073286 24.527248 15.523148 -0.003375 C 14.424374 0.573183 15.598994 -0.164859 C 14.693434 1.996172 15.078185 -0.440982 C 1.491223 23.485550 18.071574 0.037896 C 1.872083 23.747221 19.386238 -0.177125 C 2.494288 22.997099 17.040068 -0.272117 C 2.276616 21.526760 16.724043 0.050298 C 2.313849 20.599699 17.722682 -0.156893 C 2.046409 19.251472 17.485031 -0.094950 C 1.701309 18.842768 16.233572 -0.146721 C 1.615876 19.772321 15.179313 0.044086 C 1.970394 21.088150 15.429605 0.121627 C 3.125921 21.930480 13.563793 0.005371 C 3.695087 23.296151 13.156753 -0.159386 C 5.119510 22.977162 12.666282 -0.439866 C 1.073298 19.313775 13.836839 -0.270307 C 15.250218 18.723147 14.006228 0.045358 C 15.069840 17.340032 13.983474 -0.179182 C 13.835142 16.781801 14.302027 -0.041869 C 13.625228 15.311462 14.178146 0.591219 C 12.791697 17.584258 14.757103 -0.176768 C 12.940976 18.979834 14.772273 0.045220 C 14.139919 19.530588 14.337422 0.141267 C 14.351520 21.484394 12.954497 -0.005620 C 12.924074 21.676286 12.443800 -0.166371 C 13.008166 22.331708 11.053290 -0.436026 C 11.808885 19.854561 15.356287 -0.274907 C 12.213067 20.355473 16.708874 0.048094 C 12.547303 19.430904 17.727738 -0.168646 C 13.009033 19.899418 18.936218 -0.096133 C 13.211163 21.230200 19.163756 -0.148530 C 12.914244 22.172214 18.177758 0.048790 C 12.360768 21.713667 16.986976 0.122078 C 10.676765 23.111735 16.268967 -0.010779 C 10.466924 24.300467 15.310779 -0.161007 C 9.087621 0.032397 15.518092 -0.442619 C 13.234553 23.622616 18.412881 -0.273060 C 2.545955 15.254144 13.005061 0.588814 C 3.451039 16.070058 12.154574 -0.044268 C 3.574004 15.812374 10.781509 -0.178068 C 4.392004 16.589910 9.978805 0.049792 C 5.110363 17.646560 10.567876 0.148172 C 5.248904 19.343680 8.894208 -0.005276 C 4.766786 20.582254 9.667837 -0.173113 C 4.011134 21.591554 8.780439 -0.437510 C 5.055818 17.862127 11.943217 0.045658 C 4.202056 17.094560 12.706733 -0.173049 C 5.994979 18.860213 12.623303 -0.273685 C 7.321365 18.189589 12.949440 0.042972 C 7.385037 17.205458 13.900044 -0.166802 C 8.562149 16.525115 14.170561 -0.097454 C 9.664711 16.776817 13.391875 -0.152820 C 9.649249 17.746244 12.385652 0.042866 C 8.483013 18.506335 12.233960 0.130362 C 8.885775 20.801559 12.039288 0.003479 C 8.865645 21.927988 11.055819 -0.152103 C 9.212356 23.246309 11.680284 -0.444461 C 10.851345 17.895770 11.455274 -0.268699 C 10.978934 16.704546 10.552707 0.051388 C 11.770401 15.603038 10.876316 -0.170476 C 11.845111 14.486577 10.068304 -0.031257 C 12.715879 13.322767 10.438938 0.601653 C 11.098813 14.446704 8.906849 -0.174732 C 10.302687 15.498370 8.514978 0.058288 C 10.252855 16.634768 9.344227 0.134971 C 10.036812 18.620971 8.166086 -0.000326 C 8.980999 19.677622 7.804553 -0.159095 C 9.593760 20.617143 6.760407 -0.440536 C 9.445989 15.411146 7.286272 -0.275055 C 8.048012 14.870361 7.660446 0.036427 C 7.914245 13.579453 8.080127 -0.163874 C 6.719962 13.103462 8.578183 -0.110209 C 5.640777 13.995634 8.750100 -0.159809 C 5.749666 15.294018 8.292496 0.041341 C 6.928409 15.722659 7.691290 0.134490 C 6.731101 16.849088 5.663168 0.007449 C 5.782594 17.536908 5.170169 -0.141874 C 5.809161 17.569305 3.650721 -0.420153 C 4.555408 16.231047 8.504865 -0.271461 C 14.209733 11.927191 16.183008 0.586485 C 14.635683 11.595741 17.553293 -0.039217 C 0.429174 11.570820 17.889543 -0.178084 C 0.836471 11.316626 19.189038 0.052911 C 15.402070 11.099813 20.169980 0.148110 C 15.473405 12.066748 22.399852 -0.003375 C 1.122317 13.033683 22.324006 -0.164859 C 0.853257 14.456672 22.844815 -0.440982 C 14.055468 11.025050 19.851426 0.037896 C 13.674608 11.286721 18.536762 -0.177125 C 13.052403 10.536599 20.882932 -0.272117 C 13.270075 9.066260 21.198957 0.050298 C 13.232842 8.139199 20.200318 -0.156893 C 13.500282 6.790972 20.437969 -0.094950 C 13.845382 6.382268 21.689428 -0.146721 C 13.930815 7.311821 22.743687 0.044086 C 13.576297 8.627650 22.493395 0.121627 C 12.420770 9.469980 24.359207 0.005371 C 11.851604 10.835651 24.766247 -0.159386 C 10.429387 10.516662 -0.025282 -0.439866 C 14.473393 6.853275 24.086161 -0.270307 C 0.296473 6.262647 23.916772 0.045358 C 0.476851 4.879532 23.939526 -0.179183 C 1.711549 4.321301 23.620973 -0.041869 C 1.921463 2.850962 23.744854 0.591219 C 2.754994 5.123758 23.165897 -0.176768 C 2.605715 6.519334 23.150727 0.045220 C 1.406772 7.070088 23.585578 0.141267 C 1.195171 9.023894 24.968503 -0.005620 C 2.624823 9.215786 0.197200 -0.166371 C 2.540731 9.871208 1.587710 -0.436026 C 3.737806 7.394061 22.566713 -0.274907 C 3.333624 7.894973 21.214126 0.048094 C 2.999388 6.970404 20.195262 -0.168646 C 2.537658 7.438918 18.986782 -0.096133 C 2.335528 8.769700 18.759244 -0.148530 C 2.632447 9.711714 19.745242 0.048790 C 3.185923 9.253167 20.936024 0.122078 C 4.869926 10.651235 21.654033 -0.010779 C 5.079767 11.839967 22.612221 -0.161007 C 6.459070 12.492897 22.404908 -0.442619 C 2.312138 11.162116 19.510119 -0.273060 O 1.891795 23.106004 25.153820 -0.592568 O 2.422553 21.814847 1.572540 -0.540432 O 5.936588 18.964133 22.429432 -0.197858 O 8.480429 17.790105 24.017394 -0.233054 O 9.424520 19.700798 21.664146 -0.197056 O 12.794152 0.098189 22.270408 -0.558559 O 13.360007 24.029825 24.162007 -0.599488 O 7.001993 20.410050 19.791002 -0.246385 O 15.087935 0.344408 2.633120 -0.596056 O 12.983963 0.466521 3.287166 -0.536831 O 0.252694 1.570023 8.831508 -0.219740 O 13.577310 2.922735 10.886176 -0.240215 O 1.272592 4.025988 10.922330 -0.215313 O 0.927345 10.370127 11.341505 -0.601497 O 3.076386 10.074563 10.987052 -0.534810 O 3.543036 2.290738 9.273943 -0.232682 O 13.654896 10.645504 12.769180 -0.592568 O 13.126344 9.354347 11.068460 -0.540432 O 9.610103 6.503633 15.493568 -0.197857 O 7.066262 5.329605 13.905606 -0.233054 O 6.122171 7.240298 16.258854 -0.197056 O 2.752539 12.558689 15.652592 -0.558559 O 2.186684 11.569325 13.760993 -0.599488 O 8.544698 7.949550 18.131998 -0.246385 O 0.460962 12.804908 10.007880 -0.596056 O 2.564934 12.927021 9.353834 -0.536831 O 15.296203 14.030523 3.809492 -0.219740 O 1.971587 15.383235 1.754824 -0.240215 O 14.276305 16.486488 1.718670 -0.215312 O 14.621552 22.830627 1.299495 -0.601497 O 12.472511 22.535063 1.653948 -0.534810 O 12.005861 14.751238 3.367057 -0.232682 O 13.655999 1.814996 0.128180 -0.592568 O 13.125241 3.106153 23.709460 -0.540432 O 9.611206 5.956867 2.852568 -0.197857 O 7.067365 7.130895 1.264606 -0.233054 O 6.123274 5.220202 3.617854 -0.197056 O 2.753642 24.822811 3.011592 -0.558559 O 2.187787 0.891175 1.119993 -0.599488 O 8.545801 4.510950 5.490998 -0.246385 O 0.459859 24.576592 22.648880 -0.596056 O 2.563831 24.454479 21.994834 -0.536831 O 15.295100 23.350977 16.450492 -0.219740 O 1.970484 21.998265 14.395824 -0.240215 O 14.275202 20.895012 14.359670 -0.215312 O 14.620449 14.550873 13.940495 -0.601497 O 12.471408 14.846437 14.294948 -0.534810 O 12.004758 22.630262 16.008057 -0.232682 O 1.892898 14.275496 12.512820 -0.592568 O 2.421450 15.566653 14.213540 -0.540432 O 5.937691 18.417367 9.788432 -0.197857 O 8.481532 19.591395 11.376394 -0.233054 O 9.425623 17.680702 9.023146 -0.197056 O 12.795255 12.362311 9.629408 -0.558559 O 13.361110 13.351675 11.521007 -0.599488 O 7.003096 16.971450 7.150002 -0.246385 O 15.086832 12.116092 15.274120 -0.596056 O 12.982860 11.993979 15.928166 -0.536831 O 0.251591 10.890477 21.472508 -0.219740 O 13.576207 9.537765 23.527176 -0.240215 O 1.271489 8.434512 23.563330 -0.215312 O 0.926242 2.090373 23.982505 -0.601497 O 3.075283 2.385937 23.628052 -0.534810 O 3.541933 10.169762 21.914943 -0.232682 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 1.063901 23.610654 2.127227 1.051136 147.156886 0.32948901E+04 0.11711096E+06 21.220179 17.777954 0.951845 2.031618 0.999640 73.743133 192.370007 0.479066 0.359711 -1.211472 -0.053319 0.018825 -0.012053 0.057815 -0.020622 0.042570 -0.083935 -0.027833 0.241664 -0.073154 -0.065056 0.138211 25.812570 27.248150 2.240490 -3.607582 30.458335 9.602223 19.731226 -0.000008 2 Cd 2.379837 0.187406 24.203217 1.055072 145.320583 0.32920285E+04 0.11693501E+06 21.026008 17.745143 1.001974 2.046742 0.999695 73.548285 191.539487 0.480727 0.358696 -1.212834 -0.023369 -0.007148 0.051360 0.056878 -0.005387 -0.030163 0.008348 0.197318 -0.187847 -0.074833 -0.059962 0.134795 25.544421 14.043584 -1.139098 3.549434 33.921845 3.101078 28.667834 -0.000016 3 Cd 14.484996 11.150154 10.513773 1.051136 147.156886 0.32948901E+04 0.11711096E+06 21.220179 17.777954 0.951845 2.031618 0.999640 73.743133 192.370007 0.479066 0.359711 -1.211472 0.053319 0.018825 0.012053 0.057815 0.020622 0.042570 0.083935 -0.027833 0.241664 -0.073154 -0.065056 0.138210 25.812570 27.248150 -2.240490 -3.607582 30.458335 -9.602223 19.731226 -0.000009 4 Cd 13.166854 12.647906 13.719783 1.055072 145.320583 0.32920285E+04 0.11693501E+06 21.026008 17.745143 1.001974 2.046742 0.999695 73.548285 191.539487 0.480727 0.358696 -1.212834 0.023369 -0.007148 -0.051360 0.056878 0.005387 -0.030163 -0.008348 0.197318 -0.187847 -0.074834 -0.059962 0.134795 25.544421 14.043583 1.139098 3.549434 33.921846 -3.101078 28.667834 -0.000016 5 Cd 14.483893 1.310346 23.154773 1.051136 147.156880 0.32948900E+04 0.11711095E+06 21.220179 17.777954 0.951845 2.031618 0.999640 73.743132 192.370003 0.479066 0.359711 -1.211472 0.053319 -0.018825 0.012053 0.057815 -0.020622 0.042570 -0.083935 -0.027833 0.241664 -0.073154 -0.065056 0.138210 25.812569 27.248149 2.240489 -3.607583 30.458334 9.602223 19.731225 -0.000009 6 Cd 13.167957 24.733594 1.078783 1.055072 145.320578 0.32920284E+04 0.11693501E+06 21.026007 17.745142 1.001974 2.046742 0.999695 73.548284 191.539483 0.480727 0.358696 -1.212834 0.023369 0.007148 -0.051360 0.056878 -0.005387 -0.030163 0.008348 0.197318 -0.187847 -0.074834 -0.059962 0.134795 25.544420 14.043583 -1.139098 3.549434 33.921844 3.101077 28.667833 -0.000016 7 Cd 1.062798 13.770846 14.768227 1.051136 147.156882 0.32948900E+04 0.11711095E+06 21.220179 17.777954 0.951845 2.031618 0.999640 73.743132 192.370004 0.479066 0.359711 -1.211472 -0.053319 -0.018825 -0.012053 0.057815 0.020622 0.042570 0.083935 -0.027833 0.241664 -0.073154 -0.065056 0.138210 25.812570 27.248150 -2.240490 -3.607582 30.458333 -9.602223 19.731225 -0.000009 8 Cd 2.380940 12.273094 11.562217 1.055072 145.320573 0.32920282E+04 0.11693500E+06 21.026006 17.745142 1.001974 2.046742 0.999695 73.548284 191.539480 0.480727 0.358696 -1.212834 -0.023369 0.007148 0.051360 0.056878 0.005387 -0.030163 -0.008348 0.197318 -0.187847 -0.074833 -0.059962 0.134795 25.544419 14.043583 1.139098 3.549434 33.921843 -3.101077 28.667832 -0.000016 9 H 3.084665 22.286850 23.036958 0.115876 1.151718 0.84838834E+01 0.85319335E+02 1.859889 1.733399 -1.397843 2.205990 0.993137 3.917325 11.446145 0.458585 1.328109 -0.695802 -0.020591 0.022888 -0.018562 0.035950 -0.005459 0.001122 -0.004493 0.014563 0.013379 -0.012262 0.003597 0.008665 1.934110 1.822867 -0.543829 0.111282 2.145277 -0.330543 1.834186 -0.000002 10 H 4.471892 18.491382 21.120583 0.073224 1.281464 0.10543328E+02 0.11022270E+03 1.904914 1.857271 -0.967066 2.388133 0.997458 3.841990 10.878787 0.477539 1.226885 -0.720856 -0.032784 0.015698 -0.011114 0.038010 -0.004838 0.007371 -0.000866 0.003647 -0.024945 -0.011527 -0.000067 0.011594 1.922103 1.884239 -0.281710 0.297384 2.104269 -0.325455 1.777803 0.000000 11 H 5.862089 17.756212 20.812142 0.091984 1.217976 0.95978042E+01 0.98454053E+02 1.880070 1.804739 -0.945392 2.414565 0.996741 3.712718 10.569023 0.469198 1.272588 -0.711062 0.024364 -0.016913 -0.022263 0.037085 -0.000301 -0.003925 0.008557 0.005210 -0.006162 -0.010860 0.002236 0.008625 1.898408 1.998241 -0.088958 -0.512808 1.648872 0.063602 2.048111 -0.000000 12 H 5.547813 16.348176 22.715877 0.092045 1.055929 0.82577313E+01 0.82023410E+02 1.732811 1.690594 -0.899710 2.427212 0.996775 3.771646 10.753140 0.475094 1.297924 -0.703759 0.024891 -0.011115 0.002707 0.027394 -0.001514 0.004884 0.000552 0.007704 -0.012320 -0.006357 -0.001682 0.008039 1.746290 1.917661 -0.226437 0.286819 1.731229 -0.202979 1.589982 0.000001 13 H 4.168499 17.090822 23.042015 0.090298 1.227896 0.10292793E+02 0.10724095E+03 1.866972 1.850715 -1.052888 2.355252 0.995433 3.821110 10.894860 0.471087 1.247892 -0.715912 -0.021336 0.009520 0.014996 0.027762 -0.000312 -0.003444 0.004229 0.009349 0.004685 -0.007574 0.000548 0.007026 1.859797 1.799792 -0.004566 -0.355844 1.738801 0.129684 2.040798 0.000002 14 H 3.733193 15.022379 21.965002 0.142468 0.937127 0.65565889E+01 0.61344171E+02 1.594207 1.500192 -0.793762 2.501660 0.999235 3.366759 9.250560 0.508585 1.287203 -0.706742 -0.001747 -0.010848 0.014315 0.018046 0.005082 0.000688 -0.003712 -0.005643 0.006422 -0.007561 0.000848 0.006713 1.653876 1.463534 0.330219 -0.154284 2.018190 -0.377828 1.479903 0.000003 15 H 3.221680 16.221079 21.034624 0.143375 1.032140 0.77653848E+01 0.73862423E+02 1.541599 1.512250 -0.831128 2.477891 0.999670 3.117887 7.939530 0.583083 1.104372 -0.753528 -0.009506 0.014396 -0.000649 0.017264 -0.001854 0.002530 0.003303 -0.002628 -0.016094 -0.007427 0.002072 0.005355 1.534421 1.733099 -0.140796 0.245282 1.463229 -0.170642 1.406934 0.000002 16 H 4.602549 15.483417 20.703430 0.144945 1.028429 0.77088013E+01 0.73120507E+02 1.537238 1.507016 -0.784598 2.501733 0.999866 3.064515 7.768535 0.584486 1.104791 -0.754176 0.015841 0.001032 -0.005660 0.016853 0.001740 -0.001791 0.002103 0.005965 -0.010779 -0.005394 -0.000027 0.005421 1.529506 1.483144 -0.073183 -0.291252 1.450410 0.163531 1.654964 -0.000001 17 H 4.128438 20.108755 0.996111 0.121903 1.129045 0.85584897E+01 0.85842553E+02 1.820796 1.733297 -1.131831 2.344231 0.996164 3.651293 10.487935 0.463896 1.316377 -0.700724 -0.002621 -0.006075 0.036045 0.036647 -0.004979 0.000162 -0.006647 -0.002881 0.029220 -0.010882 -0.001867 0.012749 1.858423 1.699928 -0.098703 -0.137675 1.614369 -0.232318 2.260974 -0.000001 18 H 6.150983 17.748736 24.662591 0.110920 1.106166 0.88294547E+01 0.90406016E+02 1.865098 1.806505 -1.483173 2.146751 0.993826 4.253378 12.872497 0.431586 1.386039 -0.682927 0.006630 -0.018114 -0.018998 0.027074 -0.003298 0.005569 0.008276 -0.016449 -0.016673 -0.013873 -0.000603 0.014476 1.891649 1.743137 -0.083118 -0.006313 2.083301 0.336509 1.848509 0.000001 19 H 5.579269 18.184854 0.814080 0.115588 0.994957 0.73688479E+01 0.71650947E+02 1.716293 1.635724 -0.955486 2.413591 0.996322 3.721857 10.747247 0.462628 1.361607 -0.690419 -0.011413 -0.003825 0.024207 0.027034 -0.000302 -0.004814 -0.004399 0.002470 0.007503 -0.006471 -0.000938 0.007410 1.773407 1.642370 0.161934 -0.285103 1.587851 -0.323825 2.090000 0.000001 20 H 6.600823 20.397838 1.746986 0.108765 1.207267 0.90228253E+01 0.90189917E+02 1.790484 1.694341 -0.982388 2.404628 0.997476 3.448533 9.365432 0.513571 1.193137 -0.730207 -0.029303 0.013375 0.016621 0.036247 0.002605 -0.007079 0.017926 0.011363 -0.005108 -0.022809 0.006660 0.016149 1.821326 2.230990 -0.107521 -0.349132 1.506272 0.102803 1.726715 -0.000005 21 H 8.606729 21.481902 2.242513 0.107270 1.109228 0.77910366E+01 0.74533749E+02 1.645278 1.537172 -0.770030 2.503295 0.999537 3.228217 8.377858 0.562947 1.137315 -0.744336 0.003090 0.026247 0.028121 0.038591 0.007637 -0.005933 0.016715 0.019625 -0.008770 -0.025135 0.011231 0.013904 1.683099 1.383914 0.047942 0.026488 1.777054 0.511870 1.888329 -0.000008 22 H 10.460407 21.103103 0.897511 0.114854 1.086800 0.78182093E+01 0.77077095E+02 1.799269 1.672738 -1.270594 2.272739 0.993738 3.786706 10.974593 0.462923 1.342084 -0.693605 0.028854 0.021793 0.005477 0.036572 0.002754 -0.007207 0.011955 0.005989 0.003215 -0.015928 0.003275 0.012654 1.865543 2.369557 0.451295 0.143105 1.683551 0.085767 1.543520 -0.000003 23 H 9.797424 16.687102 25.051934 0.068872 1.089130 0.85306555E+01 0.85472644E+02 1.774086 1.721426 -1.028318 2.365659 0.995258 3.869932 11.101112 0.469284 1.302644 -0.702737 0.036459 0.004156 0.005696 0.037135 0.004851 0.003153 -0.002419 0.001678 -0.020582 -0.008929 0.000522 0.008406 1.803949 2.338733 0.050636 0.352500 1.575414 0.002556 1.497701 0.000002 24 H 8.269477 16.383065 0.146636 0.065454 1.237623 0.10363958E+02 0.10819527E+03 1.880494 1.859375 -0.951575 2.394445 0.997179 3.880281 11.083395 0.469012 1.250949 -0.715298 -0.026386 -0.008541 0.017803 0.032956 -0.006144 -0.004734 -0.001610 0.002657 -0.016958 -0.009171 -0.000455 0.009626 1.877785 2.012496 0.076612 -0.404294 1.720934 -0.140539 1.899925 0.000002 25 H 7.962678 15.393702 23.292307 0.094509 1.102467 0.84471213E+01 0.84032867E+02 1.761039 1.692128 -0.849205 2.453383 0.997608 3.672308 10.337131 0.484369 1.271127 -0.710375 -0.024726 -0.001845 -0.004294 0.025164 -0.003369 0.004733 0.001850 0.005038 -0.005022 -0.006802 0.000096 0.006706 1.797839 2.264306 0.084166 0.348148 1.601988 -0.003531 1.527222 0.000002 26 H 9.509931 15.645404 22.971225 0.097455 1.081218 0.84170391E+01 0.83089816E+02 1.698427 1.659670 -0.655105 2.545659 0.999447 3.498490 9.593600 0.505595 1.227200 -0.721557 0.022599 0.005077 -0.016078 0.028196 0.004553 -0.007130 -0.000899 -0.006447 0.005599 -0.009833 0.001330 0.008503 1.704887 1.738446 0.086878 -0.329436 1.562224 -0.215158 1.813991 0.000002 27 H 8.464804 13.833647 24.882544 0.136243 0.975135 0.73426873E+01 0.70887351E+02 1.656607 1.605517 -0.907594 2.443542 0.998455 3.512996 9.903027 0.481932 1.316456 -0.700643 -0.015548 0.004491 0.005575 0.017117 -0.001160 -0.002893 -0.003234 0.004012 -0.006371 -0.005824 0.001448 0.004376 1.678150 1.921629 0.245146 -0.257614 1.578632 -0.203635 1.534188 0.000003 28 H 9.379254 13.474785 23.618444 0.146059 1.080133 0.81185573E+01 0.79094213E+02 1.681678 1.618906 -0.791618 2.503685 0.999706 3.244564 8.719835 0.519331 1.210587 -0.727031 0.000718 -0.003768 -0.018997 0.019381 -0.004491 -0.000519 0.002818 -0.008761 0.023895 -0.010278 0.001147 0.009130 1.707811 1.474788 -0.118977 -0.042323 1.981086 0.401993 1.667559 0.000004 29 H 10.013585 14.237367 24.874960 0.136799 0.940442 0.68476116E+01 0.65221813E+02 1.640621 1.567431 -0.932952 2.432041 0.998040 3.540780 10.043252 0.477951 1.345455 -0.694084 0.012905 0.012062 0.006112 0.018692 0.000873 0.003767 0.000111 0.001803 -0.007558 -0.004636 0.000215 0.004421 1.680085 2.016229 0.025378 0.442285 1.446552 -0.026756 1.577474 0.000003 30 H 10.746105 18.665829 23.550183 0.114988 1.147431 0.92554141E+01 0.94858928E+02 1.846815 1.801374 -1.252404 2.259685 0.996349 3.925780 11.474215 0.454549 1.314750 -0.699526 -0.006609 -0.022171 -0.017990 0.029307 -0.001676 -0.004951 0.008816 -0.022534 -0.001113 -0.013161 -0.003529 0.016689 1.852114 1.567078 0.127449 0.079548 2.096951 0.201329 1.892311 0.000001 31 H 11.675900 19.391030 24.637309 0.121275 1.150853 0.88105120E+01 0.89046781E+02 1.852571 1.759931 -1.026782 2.379661 0.996253 3.724125 10.750976 0.459693 1.318322 -0.700206 0.023531 0.004403 0.014711 0.028098 -0.000326 0.000358 0.000437 0.011802 -0.013885 -0.004803 -0.003431 0.008234 1.915284 2.209035 -0.134460 0.541740 1.605112 -0.179685 1.931705 0.000000 32 H 12.273048 21.761017 24.323812 0.118755 1.094325 0.80813144E+01 0.80556949E+02 1.828119 1.716464 -1.342567 2.243161 0.992701 3.850330 11.323387 0.449434 1.367159 -0.688483 0.020167 -0.000795 0.030895 0.036903 0.003309 0.007527 -0.007246 0.004106 0.003898 -0.012252 0.002522 0.009731 1.887492 1.773224 0.135548 0.518273 1.608933 -0.083489 2.280319 -0.000002 33 H 11.133522 23.712331 21.001757 0.112868 1.208340 0.93639870E+01 0.95503493E+02 1.859678 1.777524 -1.211889 2.297522 0.995323 3.698541 10.512154 0.474620 1.265323 -0.711795 -0.000382 0.029614 -0.018979 0.035176 0.000323 0.007097 -0.009398 -0.010270 0.011668 -0.012216 -0.001929 0.014145 1.891027 1.712048 0.165377 -0.001821 2.023777 -0.345130 1.937256 -0.000002 34 H 10.365441 19.209107 19.990477 0.063223 1.208042 0.98517556E+01 0.10273742E+03 1.917880 1.862294 -1.370156 2.200649 0.992436 4.212648 12.490475 0.444915 1.320123 -0.697603 0.003721 0.016474 -0.031122 0.035410 -0.000650 0.000202 -0.003012 -0.017043 0.006314 -0.009599 0.000755 0.008844 1.948297 1.654153 0.176291 -0.354698 1.888968 -0.417424 2.301770 -0.000001 35 H 10.803840 18.334380 21.262162 0.061705 1.331853 0.11395363E+02 0.12130093E+03 1.945164 1.927182 -0.940161 2.394385 0.997333 3.899146 11.091021 0.470784 1.222218 -0.722532 0.019667 -0.017118 0.018745 0.032112 -0.004603 0.007547 0.002825 -0.002364 0.016467 -0.011151 0.001469 0.009682 1.929533 2.002962 -0.282574 0.331850 1.815178 -0.229601 1.970460 0.000001 36 H 8.171328 18.142488 20.078964 0.103388 1.054114 0.80824413E+01 0.79871773E+02 1.733711 1.675521 -0.924990 2.422317 0.997455 3.707779 10.552182 0.475846 1.302532 -0.702969 -0.019589 0.015324 -0.013742 0.028414 -0.001996 0.004263 -0.000707 0.009727 0.018639 -0.008365 -0.000590 0.008955 1.751642 2.071319 -0.348877 0.231531 1.646227 -0.171558 1.537378 -0.000000 37 H 8.718586 17.192998 21.252049 0.097163 1.087407 0.82617941E+01 0.82095360E+02 1.771570 1.694371 -0.921005 2.423231 0.996528 3.741217 10.677571 0.473029 1.303089 -0.702877 -0.006054 -0.013374 0.023621 0.027811 0.003825 -0.004436 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0.91378511E+01 0.91569645E+02 1.803800 1.707451 -0.944828 2.424434 0.997959 3.407697 9.246445 0.510875 1.196421 -0.730182 0.028553 0.022814 0.002794 0.036655 0.004532 -0.008161 0.007912 -0.005092 -0.054282 -0.022855 0.008267 0.014588 1.828565 2.203947 0.376576 -0.068232 1.863740 -0.014969 1.418009 -0.000006 44 H 6.623984 0.274131 21.441664 0.106846 1.136586 0.79313069E+01 0.76487647E+02 1.697407 1.569709 -0.771161 2.501979 0.999510 3.280927 8.649261 0.545174 1.164997 -0.737236 -0.005317 0.037449 0.008675 0.038806 0.000711 -0.011415 0.006625 0.000260 -0.064438 -0.026259 0.011242 0.015017 1.757253 1.431039 -0.127454 -0.061911 2.446201 0.272886 1.394517 -0.000008 45 H 4.841921 23.677442 21.818366 0.119166 1.107899 0.78533473E+01 0.77483690E+02 1.821378 1.675699 -1.285226 2.268663 0.993662 3.764520 10.902273 0.463001 1.340815 -0.694008 -0.030024 0.013344 0.017370 0.037165 0.003006 -0.009379 0.008713 -0.013449 -0.035811 -0.019801 0.004337 0.015464 1.898863 2.424242 -0.278302 -0.429686 1.664792 0.135577 1.607555 -0.000004 46 H 7.560410 20.288186 17.823810 0.071690 1.203915 0.95741341E+01 0.97443806E+02 1.814302 1.760374 -0.835756 2.450443 0.998929 3.660578 10.137619 0.495804 1.213784 -0.724741 0.017237 -0.024219 -0.018377 0.034948 -0.004633 0.002328 0.005929 0.001456 -0.013663 -0.009751 0.002266 0.007485 1.828758 2.302146 -0.143248 -0.236464 1.402908 0.132383 1.781220 -0.000000 47 H 6.546525 21.484394 18.109497 0.069202 1.352935 0.12021688E+02 0.12927976E+03 1.942552 1.959963 -1.162199 2.294285 0.996619 3.890884 11.009218 0.475313 1.198289 -0.728424 -0.025871 0.025511 -0.012017 0.038270 -0.005987 0.009278 -0.005790 0.003055 -0.000900 -0.008667 -0.005742 0.014409 1.902336 1.643142 -0.047399 0.109384 2.277872 -0.013639 1.785994 0.000000 48 H 5.840551 18.917531 18.155004 0.097614 1.183093 0.95229714E+01 0.96283478E+02 1.766020 1.737043 -0.669059 2.538353 0.999615 3.455000 9.373556 0.509855 1.188173 -0.732474 0.014973 -0.019579 0.006807 0.025570 -0.001676 0.003698 -0.001620 -0.006335 -0.009068 -0.006103 0.000212 0.005891 1.757354 1.433001 -0.012228 0.060611 2.100562 -0.293239 1.738499 -0.000001 49 H 4.916885 20.223392 18.112025 0.085682 1.031949 0.79409814E+01 0.78420770E+02 1.732870 1.676923 -1.056419 2.356139 0.995192 3.850055 11.087937 0.467052 1.327956 -0.696970 -0.014295 0.024500 0.006413 0.029081 -0.004031 -0.005660 0.006903 -0.005851 -0.001263 -0.007627 -0.003996 0.011624 1.756030 2.317787 -0.262348 -0.109174 1.364972 0.073922 1.585332 0.000000 50 H 6.543602 20.370425 15.965583 0.131094 1.091661 0.86396126E+01 0.85745612E+02 1.696788 1.671552 -0.957572 2.406711 0.999272 3.480163 9.532725 0.508876 1.212766 -0.724536 0.011008 0.008322 0.004111 0.014400 0.004077 -0.002800 0.000331 -0.001332 0.012761 -0.006771 0.001336 0.005435 1.695093 1.852443 0.305898 -0.169914 1.495038 -0.098007 1.737799 0.000001 51 H 5.938705 18.890118 15.988337 0.146496 1.000211 0.74202289E+01 0.71108056E+02 1.629770 1.571198 -0.794125 2.503622 0.999605 3.282398 8.921897 0.512305 1.247602 -0.717269 0.000585 -0.021647 0.002429 0.021791 0.000376 0.002538 0.000883 -0.016169 -0.002374 -0.008522 -0.000065 0.008588 1.651311 1.320452 -0.141369 -0.062545 1.937952 0.419501 1.695530 -0.000001 52 H 4.959059 20.153613 15.942829 0.132595 1.042404 0.76968861E+01 0.75266411E+02 1.726845 1.636477 -1.223969 2.283486 0.996966 3.708474 10.557618 0.480047 1.304777 -0.701466 -0.018127 0.004702 0.004344 0.019224 -0.001704 0.002721 0.001252 -0.001136 -0.003681 -0.004170 0.001549 0.002620 1.781468 2.254579 -0.322792 0.410410 1.386014 -0.117378 1.703812 0.000001 53 H 4.686526 20.323075 20.619999 0.105398 1.183398 0.94037453E+01 0.96964347E+02 1.886068 1.812137 -1.445705 2.158773 0.994827 4.163767 12.289840 0.453610 1.309521 -0.698770 0.007610 -0.021784 -0.011765 0.025901 0.005285 0.000372 0.005368 -0.013693 0.005368 -0.009734 -0.001056 0.010791 1.916007 1.565546 -0.123063 -0.093119 2.206810 0.206332 1.975666 0.000000 54 H 3.728628 21.591554 20.822255 0.124440 1.086884 0.81170623E+01 0.80433220E+02 1.792588 1.696543 -0.957650 2.421329 0.996553 3.616309 10.362019 0.464844 1.329726 -0.698186 -0.023739 0.016850 -0.003124 0.029279 -0.003024 0.000977 -0.001903 0.009839 -0.007805 -0.005404 -0.001891 0.007295 1.859753 2.152338 -0.396850 0.347724 1.655463 -0.177099 1.771458 -0.000000 55 H 1.081881 0.727693 4.576042 0.116673 1.082959 0.78873403E+01 0.78124784E+02 1.802457 1.683586 -1.492796 2.163246 0.993361 3.947809 11.562325 0.458856 1.347631 -0.691162 0.026031 -0.000058 -0.025254 0.036268 0.000460 -0.000552 -0.002815 0.011663 0.003406 -0.007340 0.001937 0.005404 1.869400 1.990113 -0.046378 -0.430661 1.409865 0.232037 2.208221 -0.000001 56 H 15.343808 0.710248 10.686701 0.094615 1.089500 0.83917958E+01 0.83253139E+02 1.741600 1.685201 -0.854619 2.455658 0.998399 3.600934 10.085713 0.486498 1.269052 -0.711453 0.002898 0.009935 0.037326 0.038734 0.004796 -0.000088 -0.001254 -0.011563 0.029615 -0.012453 0.002381 0.010072 1.758948 1.483476 -0.079468 -0.107021 1.607101 0.257375 2.186268 0.000007 57 H 14.645720 24.861190 9.460524 0.078141 1.258022 0.10585541E+02 0.11108301E+03 1.895491 1.873941 -1.128467 2.317377 0.995830 3.905228 11.179832 0.469182 1.244027 -0.716365 -0.027233 -0.021668 -0.014333 0.037638 0.004760 0.009530 0.000300 0.004444 -0.018025 -0.011828 -0.000463 0.012291 1.893883 2.205927 0.185503 0.181571 1.828290 -0.101462 1.647432 0.000004 58 H 1.871330 24.734092 10.203815 0.094393 1.061216 0.83471765E+01 0.82962158E+02 1.725375 1.690325 -0.875599 2.440032 0.997069 3.719866 10.536656 0.480102 1.283606 -0.707188 0.015998 0.013337 0.019156 0.028297 0.002798 0.006320 0.006742 -0.007797 -0.007383 -0.009551 -0.001900 0.011451 1.734406 1.979734 0.201684 0.320712 1.593479 0.045974 1.630004 0.000005 59 H 1.417397 24.285515 8.739987 0.100760 1.184026 0.95447892E+01 0.97554881E+02 1.823631 1.781141 -0.987686 2.394742 0.996743 3.703918 10.447712 0.480797 1.246412 -0.716377 0.004975 -0.006373 -0.029950 0.031022 -0.001018 -0.008480 0.003840 -0.005824 0.024349 -0.010822 -0.002187 0.013010 1.842531 1.586760 -0.007658 -0.255740 1.650345 -0.236688 2.290488 0.000003 60 H 0.055129 22.560981 9.756324 0.138692 1.104805 0.85145640E+01 0.83368655E+02 1.651902 1.613570 -0.921066 2.430724 0.999091 3.283911 8.650537 0.545533 1.146686 -0.742057 -0.012343 0.002517 -0.013144 0.018206 0.001044 0.005260 -0.003109 0.000274 0.011861 -0.006477 -0.001086 0.007563 1.651801 2.001055 0.276782 0.182334 1.500580 0.058997 1.453768 0.000006 61 H 1.619436 22.354137 10.016728 0.144393 0.991223 0.70293941E+01 0.66247222E+02 1.591884 1.504964 -0.892341 2.452010 0.999221 3.270532 8.724911 0.537887 1.208275 -0.725332 0.014883 -0.006291 -0.006609 0.017457 -0.004634 -0.000562 -0.001545 -0.003695 -0.011821 -0.004941 -0.002104 0.007045 1.635172 1.982577 -0.492150 -0.168243 1.619818 0.067555 1.303120 0.000003 62 H 0.689445 22.957225 11.172116 0.135469 0.977657 0.72295682E+01 0.69435386E+02 1.651696 1.585950 -0.885471 2.454325 0.998493 3.481939 9.749023 0.488810 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13.846485 6.078232 9.048428 -0.146721 30.998475 0.44601577E+03 0.10574682E+05 8.554220 7.062680 0.086132 1.995103 0.999645 29.906092 86.917250 0.615983 0.419392 -1.060141 0.011555 -0.014365 -0.005835 0.019336 -0.008245 0.007846 0.011562 -0.034962 -0.045405 -0.024836 -0.004255 0.029091 9.148961 5.802843 1.150984 2.656860 9.701145 1.036176 11.942896 0.000001 434 C 13.931918 5.148679 10.102687 0.044086 32.697044 0.45664222E+03 0.10855734E+05 9.030923 7.244618 -0.114782 1.966707 0.999488 27.568756 79.397105 0.597774 0.431009 -1.056301 0.054591 0.048882 0.039677 0.083330 -0.001971 0.006966 0.016375 0.011250 0.162450 -0.036387 -0.021283 0.057669 10.138836 7.377328 2.932457 3.353561 11.565978 1.594518 11.473202 0.000002 435 C 13.577400 3.832850 9.852395 0.121627 32.343714 0.41742890E+03 0.97272696E+04 8.925489 6.940457 -0.060718 1.980996 0.999563 27.201276 78.189173 0.607397 0.432738 -1.052639 0.033319 -0.074218 0.059863 0.101006 -0.001112 -0.012354 -0.048006 -0.017018 0.064723 -0.042966 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0.12066469E+05 10.122703 7.518496 -0.144342 1.909670 0.999228 31.392000 93.558435 0.585289 0.428770 -1.050868 0.012980 0.006187 -0.004865 0.015180 -0.004581 0.002832 0.029019 0.048743 0.075422 -0.048857 0.012227 0.036630 12.018540 12.886791 2.766536 -1.099748 17.759400 1.499365 5.409430 -0.000000 442 C 1.712652 8.139199 10.979973 -0.041869 40.846257 0.45561807E+03 0.10777356E+05 10.265262 7.070244 -0.023118 1.985388 0.999353 27.999179 79.277320 0.629355 0.411433 -1.073402 -0.005241 -0.052619 0.003990 0.053030 0.001215 -0.007725 0.005878 0.023550 -0.014701 -0.014497 -0.002485 0.016982 13.172467 12.156223 0.457479 -1.419622 21.451526 2.594768 5.909651 -0.000003 443 C 1.922566 9.609538 11.103854 0.591219 24.985930 0.25769495E+03 0.53774811E+04 7.928635 5.698227 -0.071603 2.028614 0.999555 22.597263 63.551822 0.621195 0.472503 -1.019297 -0.000075 0.063125 0.023682 0.067421 -0.015044 -0.004352 -0.017283 0.043337 0.335023 -0.083836 -0.029465 0.113301 9.889001 8.932713 -0.337752 -0.089935 16.125970 1.208095 4.608322 -0.000004 444 C 2.756097 7.336742 10.524897 -0.176768 37.931568 0.49500574E+03 0.12084223E+05 9.950765 7.525632 -0.115574 1.920649 0.999106 31.316852 93.318124 0.584777 0.429049 -1.050789 -0.015192 0.007335 0.002604 0.017070 0.009921 0.001390 0.006815 0.037756 0.062140 -0.032429 0.010194 0.022235 11.796150 10.952759 -1.615658 -1.734361 17.839858 3.206245 6.595834 -0.000002 445 C 2.606818 5.941166 10.509727 0.045220 36.088865 0.45976013E+03 0.10937150E+05 9.622186 7.239519 -0.046686 1.988265 0.999520 27.512632 78.994638 0.602301 0.427484 -1.059567 0.055212 -0.012431 -0.053832 0.078108 -0.031804 -0.002318 0.022502 -0.007347 -0.040212 -0.035372 -0.009389 0.044761 11.462037 11.721857 -0.992198 -3.430471 15.119839 2.870779 7.544416 0.000000 446 C 1.407875 5.390412 10.944578 0.141267 30.619870 0.40454502E+03 0.93533918E+04 8.634876 6.854727 -0.023625 2.001732 0.999404 26.744247 76.573278 0.608218 0.435557 -1.050937 -0.015589 -0.091826 -0.027731 0.097180 0.005988 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4.568860 8.216454 14.729293 0.051388 35.751057 0.43437394E+03 0.10162309E+05 9.460911 6.967419 0.004018 2.004563 0.999595 27.011244 76.290212 0.624692 0.419094 -1.067475 0.001645 -0.031887 -0.076675 0.083057 -0.002855 -0.009957 0.025649 -0.036458 -0.040151 -0.029594 -0.009181 0.038775 11.310765 8.237751 -3.946934 1.638334 12.856178 3.716044 12.838365 -0.000003 483 C 3.777393 9.317962 14.405684 -0.170476 37.374830 0.48309918E+03 0.11719253E+05 9.816451 7.422238 -0.130706 1.917299 0.999142 31.039310 92.129010 0.590443 0.427627 -1.051907 0.010624 0.013856 0.009349 0.019806 0.020077 -0.006219 0.010308 0.056704 0.034264 -0.042977 0.013460 0.029516 11.380820 9.466990 -5.160942 1.962023 14.252264 2.238206 10.423206 -0.000006 484 C 3.702683 10.434423 15.213696 -0.031257 39.574033 0.43766506E+03 0.10241609E+05 10.029106 6.917900 0.015003 2.002816 0.999366 27.524625 77.327967 0.638325 0.410051 -1.075098 0.027753 -0.038034 0.010649 0.048272 0.003022 0.005026 0.013263 0.013990 0.018859 -0.017528 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21.998265 14.395824 -0.240215 30.227412 0.42857695E+03 0.97624736E+04 7.855951 6.501571 -0.022592 2.099902 0.996777 23.903596 61.726333 0.727003 0.369861 -1.127365 0.136193 -0.119328 0.026168 0.182955 0.020870 -0.128149 -0.091009 0.065418 0.207892 -0.134033 -0.060805 0.194838 8.891524 8.638033 1.247336 -3.882362 7.047508 -2.665883 10.989031 0.000005 757 O 14.275202 20.895012 14.359670 -0.215312 27.377419 0.43796188E+03 0.10032241E+05 7.385464 6.645899 -0.202744 2.060034 0.991776 23.626665 61.218410 0.707037 0.378183 -1.120908 -0.008548 -0.084216 -0.122639 0.149016 0.021076 -0.014042 -0.111137 -0.241550 0.152981 -0.148228 -0.040127 0.188355 7.836834 5.454771 0.363882 -0.124841 10.450519 -1.909025 7.605213 0.000004 758 O 14.620449 14.550873 13.940495 -0.601497 43.893454 0.64429392E+03 0.16196364E+05 9.925956 7.877646 0.184767 2.094880 0.996600 28.722169 77.064117 0.674578 0.361194 -1.137891 -0.022286 0.032849 -0.038755 0.055477 -0.058922 -0.013713 0.003500 0.007454 0.101031 -0.076307 0.025138 0.051169 11.929418 13.286789 -5.254570 0.153484 16.046175 0.220077 6.455291 -0.000003 759 O 12.471408 14.846437 14.294948 -0.534810 29.337074 0.45278740E+03 0.10399257E+05 7.428745 6.485097 0.776005 2.307030 0.998652 26.706940 68.016572 0.765646 0.348313 -1.150725 0.007468 0.028248 0.008348 0.030387 0.035779 0.002969 -0.009450 0.073694 0.087317 -0.066928 0.030027 0.036900 8.085819 9.616285 1.359713 0.138119 9.412683 -0.121281 5.228489 -0.000009 760 O 12.004758 22.630262 16.008057 -0.232682 28.969359 0.42780696E+03 0.97298629E+04 7.596016 6.473167 -0.080025 2.075842 0.997572 23.883198 61.405275 0.733213 0.367297 -1.130569 -0.099365 -0.048130 0.135746 0.174977 -0.132917 0.023182 -0.078177 0.101036 -0.190100 -0.147247 -0.043074 0.190321 8.385174 9.367407 -3.585963 1.634532 8.621507 -2.097685 7.166607 0.000004 761 O 1.892898 14.275496 12.512820 -0.592568 40.017440 0.59605586E+03 0.14694038E+05 9.292196 7.552091 0.289825 2.130818 0.997146 28.381444 75.393103 0.692426 0.358822 -1.139846 -0.022486 0.054742 -0.017670 0.061762 0.006508 0.046931 0.019609 -0.006899 -0.177076 -0.081888 0.025944 0.055945 10.900444 8.860475 4.423743 -0.129762 15.386834 1.805354 8.454023 -0.000004 762 O 2.421450 15.566653 14.213540 -0.540432 29.549552 0.45720918E+03 0.10539220E+05 7.488256 6.534798 0.663631 2.268579 0.997757 26.928816 68.981579 0.758633 0.350252 -1.147726 0.017631 0.009800 -0.026066 0.032960 -0.047579 0.004805 -0.002733 0.028264 0.100497 -0.066387 0.027699 0.038688 8.142644 6.545243 0.670044 -2.039799 7.703956 0.557146 10.178733 -0.000005 763 O 5.937691 18.417367 9.788432 -0.197857 26.667773 0.41416523E+03 0.93630712E+04 7.250062 6.458737 -0.178314 2.071005 0.992845 23.333936 60.221035 0.717313 0.377705 -1.120363 -0.155735 0.011292 -0.014767 0.156840 -0.011823 -0.001894 -0.167143 -0.073124 0.041449 -0.146479 -0.042813 0.189291 7.624139 6.591145 0.508514 -0.515466 8.308290 -2.731465 7.972982 -0.000002 764 O 8.481532 19.591395 11.376394 -0.233054 29.580938 0.43959829E+03 0.10064016E+05 7.697542 6.573241 -0.129696 2.060736 0.997235 23.899670 61.605740 0.725866 0.368582 -1.129831 0.044322 0.006398 0.161218 0.167322 0.064577 0.016175 -0.011393 -0.313910 -0.153887 -0.147477 -0.048154 0.195631 8.381007 5.734386 1.354389 0.157653 13.219987 -0.375153 6.188647 -0.000001 765 O 9.425623 17.680702 9.023146 -0.197056 26.434461 0.40499782E+03 0.91226196E+04 7.218731 6.390991 -0.286641 2.029947 0.992925 23.433173 60.755670 0.718992 0.378194 -1.117804 0.143910 -0.003227 -0.061396 0.156493 -0.026762 -0.021805 -0.139473 -0.143773 -0.134072 -0.142537 -0.038605 0.181142 7.565541 6.205447 -1.545090 0.439275 9.575522 -2.446405 6.915655 -0.000003 766 O 12.795255 12.362311 9.629408 -0.558559 29.666437 0.45978327E+03 0.10615098E+05 7.496684 6.535693 0.559578 2.227563 0.997786 27.200556 69.767577 0.761507 0.348387 -1.149080 -0.016658 0.025020 0.011200 0.032077 0.015169 -0.041679 0.027711 -0.022553 -0.058986 -0.064549 0.027046 0.037503 8.193466 6.667545 -2.387551 -0.177526 10.257864 1.108899 7.654987 -0.000008 767 O 13.361110 13.351675 11.521007 -0.599488 40.990912 0.60951781E+03 0.15104884E+05 9.446432 7.654865 0.289495 2.130547 0.996687 28.466444 75.733008 0.685575 0.360512 -1.138896 0.018383 0.044685 -0.035149 0.059750 0.051146 0.017969 -0.023950 0.084821 0.084810 -0.087988 0.033790 0.054198 11.044239 8.868660 -2.221109 4.339825 8.620521 -2.004701 15.643536 -0.000005 768 O 7.003096 16.971450 7.150002 -0.246385 29.453156 0.45486617E+03 0.10481204E+05 7.664095 6.686098 -0.128954 2.067941 0.995649 23.859243 61.287167 0.721249 0.368547 -1.132188 -0.027969 -0.143578 -0.065873 0.160425 0.012556 0.048011 -0.091748 -0.135799 0.414553 -0.151325 -0.036755 0.188079 8.332490 6.045852 -0.106789 1.368159 7.547495 -2.170908 11.404122 -0.000002 769 O 15.086832 12.116092 15.274120 -0.596056 40.137418 0.59823174E+03 0.14761275E+05 9.331953 7.578235 0.288126 2.129930 0.996805 28.437878 75.580452 0.689531 0.359996 -1.138903 -0.004545 -0.054949 0.014155 0.056925 0.008237 -0.066276 0.008963 -0.059877 -0.006393 -0.084372 0.032116 0.052256 10.974059 11.164124 1.844745 -3.520637 7.973046 -3.617957 13.785008 -0.000004 770 O 12.982860 11.993979 15.928166 -0.536831 33.435834 0.49446963E+03 0.11622818E+05 8.240010 6.852853 0.560708 2.242921 0.996132 26.945204 69.685979 0.731644 0.356151 -1.143017 0.016261 -0.007647 0.026443 0.031971 -0.011080 0.024708 0.017515 0.004130 -0.169533 -0.067248 0.026716 0.040531 9.350953 12.745208 0.744522 2.411868 6.345462 -1.233442 8.962188 -0.000006 771 O 0.251591 10.890477 21.472508 -0.219740 28.433102 0.44435894E+03 0.10212686E+05 7.600358 6.694758 -0.207431 2.057114 0.991353 23.718638 61.498861 0.704584 0.378240 -1.121202 -0.068446 0.123874 -0.046389 0.148935 -0.037367 0.021992 0.105525 -0.108690 0.406393 -0.146118 -0.044069 0.190187 8.367439 5.903535 -0.079873 0.812718 7.128376 2.049337 12.070407 0.000004 772 O 13.576207 9.537765 23.527176 -0.240215 30.227410 0.42857692E+03 0.97624728E+04 7.855951 6.501571 -0.022592 2.099902 0.996777 23.903595 61.726331 0.727003 0.369861 -1.127365 -0.136193 -0.119328 -0.026168 0.182955 -0.020870 -0.128149 0.091009 0.065418 0.207892 -0.134033 -0.060805 0.194838 8.891524 8.638033 -1.247336 -3.882362 7.047508 2.665883 10.989031 0.000005 773 O 1.271489 8.434512 23.563330 -0.215312 27.377419 0.43796188E+03 0.10032241E+05 7.385464 6.645898 -0.202744 2.060034 0.991776 23.626665 61.218410 0.707037 0.378183 -1.120908 0.008548 -0.084216 0.122639 0.149016 -0.021076 -0.014042 0.111137 -0.241550 0.152981 -0.148228 -0.040127 0.188355 7.836834 5.454771 -0.363882 -0.124841 10.450519 1.909025 7.605213 0.000004 774 O 0.926242 2.090373 23.982505 -0.601497 43.893450 0.64429385E+03 0.16196362E+05 9.925955 7.877645 0.184767 2.094880 0.996600 28.722168 77.064111 0.674579 0.361194 -1.137891 0.022286 0.032849 0.038755 0.055477 0.058922 -0.013713 -0.003500 0.007454 0.101031 -0.076307 0.025138 0.051169 11.929417 13.286787 5.254570 0.153484 16.046173 -0.220077 6.455291 -0.000003 775 O 3.075283 2.385937 23.628052 -0.534810 29.337074 0.45278739E+03 0.10399257E+05 7.428744 6.485097 0.776005 2.307030 0.998652 26.706940 68.016571 0.765646 0.348313 -1.150725 -0.007468 0.028248 -0.008348 0.030387 -0.035779 0.002969 0.009450 0.073694 0.087318 -0.066928 0.030027 0.036900 8.085819 9.616284 -1.359713 0.138119 9.412683 0.121281 5.228489 -0.000009 776 O 3.541933 10.169762 21.914943 -0.232682 28.969357 0.42780695E+03 0.97298623E+04 7.596015 6.473167 -0.080025 2.075842 0.997572 23.883198 61.405272 0.733213 0.367297 -1.130569 0.099365 -0.048130 -0.135746 0.174977 0.132917 0.023182 0.078177 0.101036 -0.190100 -0.147247 -0.043074 0.190321 8.385173 9.367407 3.585962 1.634532 8.621506 2.097685 7.166606 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000178 The total net atomic charge of the unit cell is 0.000017 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= 185766 The rms potential error without charges in kcal/mol is= 7.54462 The rms potential error with partial charges in kcal/mol is= 2.07573 The RRMSE value at monopole order= 0.27513 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.06318 The RRMSE value at monopole order with cloud penetration is= 0.27346 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62391 The RRMSE value at dipole order= 0.08270 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60296 The RRMSE value at dipole order with cloud penetration= 0.07992 ****************************************************** 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.