552 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 29.330400 0.000000 0.000000 }, { 14.665200 25.400872 0.000000 }, { 14.665200 8.466957 23.948171 }] Cu 19.970483 5.446963 15.315095 0.904664 Cu 18.640056 6.189684 17.469712 0.882819 Cu 5.305283 9.146007 -0.030414 0.904663 Cu 3.974856 6.867041 -0.012453 0.882821 Cu 24.025117 3.019994 8.633076 0.904662 Cu 25.355544 2.277273 6.478459 0.882820 Cu 9.359917 16.254865 0.030414 0.904663 Cu 10.690344 18.533831 0.012453 0.882822 Cu 19.933233 16.233359 -0.030414 0.904662 Cu 18.624804 18.525025 -0.012453 0.882820 Cu 9.397167 5.382445 15.315095 0.904662 Cu 10.705596 6.163267 17.469712 0.882823 Cu 24.062367 9.167513 0.030414 0.904661 Cu 25.370796 6.875847 0.012453 0.882821 Cu 5.268033 3.084512 8.633076 0.904663 Cu 3.959604 2.303690 6.478459 0.882821 Cu 10.573316 -0.021506 0.030414 0.904663 Cu 7.934460 -0.008806 0.012453 0.882822 Cu 14.702450 19.296365 8.633076 0.904662 Cu 14.680452 20.819909 6.478459 0.882821 Cu 18.757084 0.021506 -0.030414 0.904662 Cu 21.395940 0.008806 -0.012453 0.882822 Cu 14.627950 14.571464 15.315095 0.904660 Cu 14.649948 13.047920 17.469712 0.882824 H 33.900076 28.181421 19.848244 0.137418 H 35.612972 24.516921 19.678212 0.134707 H 35.202346 26.745425 16.267993 0.156983 H 35.683365 22.870945 17.738410 0.087370 H 37.035496 23.482259 18.368247 0.089420 H 37.683698 21.130138 17.721647 0.132138 H 29.394927 8.361967 0.316116 0.137416 H 27.418058 11.874061 0.701681 0.134707 H 31.489117 11.758910 1.123169 0.156982 H 28.051595 13.926451 2.066727 0.087369 H 27.890277 14.002654 0.464595 0.089420 H 27.060227 16.249784 1.259674 0.132137 H 29.265873 3.085359 7.778366 0.137416 H 31.242742 4.619572 10.961078 0.134706 H 27.171683 4.978571 10.712017 0.156983 H 30.609205 6.590679 12.441075 0.087370 H 30.770523 5.105575 13.046964 0.089420 H 31.600573 6.604227 14.900552 0.132138 H 24.760724 28.106911 19.953616 0.137417 H 23.047828 26.725104 16.555371 0.134705 H 23.458454 24.252752 19.793163 0.156982 H 22.977435 24.347582 15.650130 0.087369 H 21.625304 25.145170 16.016537 0.089420 H 20.977102 23.751509 14.014470 0.132139 H 21.874612 21.164007 0.316116 0.137416 H 25.904609 21.119978 0.701681 0.134706 H 23.769356 17.651913 1.123169 0.156983 H 27.365263 19.545124 2.066727 0.087370 H 27.511915 19.646728 0.464595 0.089420 H 29.873012 19.242007 1.259674 0.132138 H 36.786188 7.352705 19.848244 0.137417 H 32.756191 7.701544 19.678212 0.134705 H 34.891444 6.942905 16.267993 0.156982 H 31.295537 8.463570 17.738410 0.087369 H 31.148885 6.986933 18.368247 0.089420 H 28.787788 7.601634 17.721647 0.132139 H 41.291337 15.304872 19.953616 0.137418 H 40.951104 17.479186 16.555371 0.134706 H 38.604672 18.359750 19.793163 0.156983 H 38.927307 18.728909 15.650130 0.087370 H 40.294104 19.501096 16.016537 0.089420 H 39.411258 20.759286 14.014470 0.132138 H 17.369463 23.914074 7.778366 0.137416 H 17.709696 21.434949 10.961078 0.134706 H 20.056128 24.781091 10.712017 0.156982 H 19.733493 20.998054 12.441075 0.087369 H 18.366696 21.600901 13.046964 0.089420 H 19.249542 20.132731 14.900552 0.132137 H 21.939139 7.389960 19.953616 0.137416 H 23.992267 6.597453 16.555371 0.134707 H 25.928074 8.189241 19.793163 0.156982 H 26.086458 7.725252 15.650130 0.087369 H 26.071793 6.155478 16.016537 0.089420 H 27.602839 6.290949 14.014470 0.132137 H 41.355864 23.802310 7.778366 0.137417 H 39.038762 24.747223 10.961078 0.134707 H 40.763390 21.042082 10.712017 0.156983 H 37.648501 23.213010 12.441075 0.087370 H 38.853981 24.095267 13.046964 0.089420 H 37.141086 24.064786 14.900552 0.132138 H 36.721661 21.275770 0.316116 0.137417 H 34.668533 17.807705 0.701681 0.134705 H 32.732726 21.390921 1.123169 0.156982 H 32.574342 17.330168 2.066727 0.087369 H 32.589007 17.152362 0.464595 0.089420 H 31.057961 15.309952 1.259674 0.132139 H 17.304936 15.267617 19.848244 0.137416 H 19.622038 18.583278 19.678212 0.134706 H 17.897410 17.113414 16.267993 0.156983 H 21.012299 19.467228 17.738410 0.087369 H 19.806819 20.332551 18.368247 0.089420 H 21.519714 22.069971 17.721647 0.132138 H 24.760724 5.686408 4.099927 0.137418 H 23.047828 9.350908 4.269959 0.134707 H 23.458454 7.122404 7.680178 0.156983 H 22.977435 10.996884 6.209761 0.087370 H 21.625304 10.385570 5.579924 0.089420 H 20.977102 12.737691 6.226524 0.132138 H 29.265873 25.505862 23.632055 0.137416 H 31.242742 21.993768 23.246490 0.134706 H 27.171683 22.108919 22.825002 0.156982 H 30.609205 19.941378 21.881444 0.087369 H 30.770523 19.865175 23.483576 0.089420 H 31.600573 17.618045 22.688497 0.132137 H 29.394927 30.782470 16.169805 0.137416 H 27.418058 29.248257 12.987093 0.134706 H 31.489117 28.889258 13.236154 0.156983 H 28.051595 27.277150 11.507096 0.087369 H 27.890277 28.762254 10.901207 0.089420 H 27.060227 27.263602 9.047619 0.132138 H 33.900076 5.760918 3.994555 0.137417 H 35.612972 7.142725 7.392800 0.134705 H 35.202346 9.615077 4.155008 0.156982 H 35.683365 9.520247 8.298041 0.087369 H 37.035496 8.722659 7.931634 0.089420 H 37.683698 10.116320 9.933701 0.132139 H 36.786188 12.703822 23.632055 0.137416 H 32.756191 12.747851 23.246490 0.134706 H 34.891444 16.215916 22.825002 0.156983 H 31.295537 14.322705 21.881444 0.087369 H 31.148885 14.221101 23.483576 0.089420 H 28.787788 14.625822 22.688497 0.132138 H 21.874612 26.515124 4.099927 0.137417 H 25.904609 26.166285 4.269959 0.134705 H 23.769356 26.924924 7.680178 0.156982 H 27.365263 25.404259 6.209761 0.087369 H 27.511915 26.880896 5.579924 0.089420 H 29.873012 26.266195 6.226524 0.132139 H 17.369463 18.562957 3.994555 0.137418 H 17.709696 16.388643 7.392800 0.134707 H 20.056128 15.508079 4.155008 0.156983 H 19.733493 15.138920 8.298041 0.087370 H 18.366696 14.366733 7.931634 0.089420 H 19.249542 13.108543 9.933701 0.132138 H 41.291337 9.953755 16.169805 0.137416 H 40.951104 12.432880 12.987093 0.134706 H 38.604672 9.086738 13.236154 0.156982 H 38.927307 12.869775 11.507096 0.087369 H 40.294104 12.266928 10.901207 0.089420 H 39.411258 13.735098 9.047619 0.132137 H 36.721661 26.477869 3.994555 0.137416 H 34.668533 27.270376 7.392800 0.134706 H 32.732726 25.678588 4.155008 0.156982 H 32.574342 26.142577 8.298041 0.087369 H 32.589007 27.712351 7.931634 0.089420 H 31.057961 27.576880 9.933701 0.132137 H 17.304936 10.065519 16.169805 0.137418 H 19.622038 9.120606 12.987093 0.134707 H 17.897410 12.825747 13.236154 0.156983 H 21.012299 10.654819 11.507096 0.087370 H 19.806819 9.772562 10.901207 0.089420 H 21.519714 9.803043 9.047619 0.132138 H 21.939139 12.592059 23.632055 0.137417 H 23.992267 16.060124 23.246490 0.134705 H 25.928074 12.476908 22.825002 0.156982 H 26.086458 16.537661 21.881444 0.087369 H 26.071793 16.715467 23.483576 0.089420 H 27.602839 18.557877 22.688497 0.132139 H 41.355864 18.600212 4.099927 0.137416 H 39.038762 15.284551 4.269959 0.134706 H 40.763390 16.754415 7.680178 0.156983 H 37.648501 14.400601 6.209761 0.087369 H 38.853981 13.535278 5.579924 0.089420 H 37.141086 11.797858 6.226524 0.132138 C 34.586408 27.625988 18.025788 0.015833 C 34.313342 27.477478 19.363054 -0.139917 C 34.645068 26.294982 20.001512 0.014019 C 35.313802 25.309429 19.254329 -0.238474 C 35.536713 25.495702 17.891679 0.254179 C 35.123154 26.645514 17.206761 -0.212596 C 34.389894 26.188299 21.488694 0.609910 C 34.254974 28.880791 17.271421 0.577039 C 36.504616 23.389123 17.537246 -0.058653 C 37.334666 22.696526 16.433235 0.120417 C 37.850881 21.480671 16.852328 -0.247871 C 30.562277 9.987623 0.625047 0.015832 C 29.384661 9.298582 0.472258 -0.139917 C 28.180648 9.977463 0.546018 0.014020 C 28.221711 11.372817 0.713655 -0.238472 C 29.441856 12.019693 0.898056 0.254178 C 30.664933 11.337256 0.922005 -0.212594 C 26.904776 9.200196 0.308931 0.609910 C 31.902676 9.315346 0.555598 0.577041 C 28.515015 14.149979 1.218962 -0.058653 C 29.016565 15.611376 1.235726 0.120416 C 27.972402 16.522421 1.247700 -0.247869 C 28.098523 3.918508 9.208072 0.015833 C 29.276139 3.544776 8.609367 -0.139917 C 30.480152 3.840612 9.224835 0.014020 C 30.439089 4.463780 10.484509 -0.238472 C 29.218944 4.853260 11.032922 0.254177 C 27.995867 4.648359 10.381532 -0.212593 C 31.756024 3.357995 8.571050 0.609909 C 26.758124 3.628938 8.597393 0.577042 C 30.145785 5.865908 12.934407 -0.058653 C 29.644235 6.368845 14.306637 0.120417 C 30.688398 6.683816 15.161587 -0.247868 C 24.074392 26.203539 20.037435 0.015832 C 24.347458 27.414822 19.451662 -0.139916 C 24.015732 27.622601 18.123976 0.014019 C 23.346998 26.589633 17.443848 -0.238472 C 23.124087 25.367004 18.073685 0.254178 C 23.537646 25.104528 19.386044 -0.212594 C 24.270906 28.989168 17.527666 0.609909 C 24.405826 25.910583 21.471930 0.577041 C 22.156184 24.330648 16.205727 -0.058653 C 21.326134 23.058911 15.920744 0.120417 C 20.809919 23.048751 14.634727 -0.247869 C 22.698797 19.340224 0.625047 0.015833 C 22.690877 20.704589 0.472258 -0.139917 C 23.880812 21.407855 0.546018 0.014019 C 25.068693 20.674616 0.713655 -0.238472 C 25.018831 19.294502 0.898056 0.254177 C 23.816285 18.576504 0.922005 -0.212593 C 23.845615 22.901426 0.308931 0.609909 C 21.446388 18.515542 0.555598 0.577042 C 27.327134 19.032027 1.218962 -0.058653 C 28.341966 17.866973 1.235726 0.120417 C 29.653034 18.315722 1.247700 -0.247868 C 35.962003 7.036041 18.025788 0.015832 C 35.969923 7.346779 19.363054 -0.139916 C 34.779988 7.650742 20.001512 0.014019 C 33.592107 7.564379 19.254329 -0.238471 C 33.641969 7.278196 17.891679 0.254177 C 34.844515 7.061442 17.206761 -0.212594 C 34.815185 7.925072 21.488694 0.609909 C 37.214412 6.695670 17.271421 0.577041 C 31.333666 7.493257 17.537246 -0.058653 C 30.318834 7.120711 16.433235 0.120417 C 29.007766 7.281583 16.852328 -0.247869 C 39.986134 16.850938 20.037435 0.015833 C 40.898603 16.008815 19.451662 -0.139917 C 41.244408 16.192209 18.123976 0.014019 C 40.684198 17.287833 17.443848 -0.238474 C 39.736826 18.092194 18.073685 0.254179 C 39.302736 17.865280 19.386044 -0.212596 C 42.300303 15.287938 17.527666 0.609910 C 39.566710 16.710387 21.471930 0.577039 C 39.323267 19.448601 16.205727 -0.058653 C 38.636936 20.803314 15.920744 0.120417 C 38.886244 21.255449 14.634727 -0.247870 C 18.674666 24.508455 9.208072 0.015832 C 17.762197 23.675475 8.609367 -0.139917 C 17.416392 22.484852 9.224835 0.014020 C 17.976602 22.208829 10.484509 -0.238471 C 18.923974 23.070765 11.032922 0.254177 C 19.358064 24.232432 10.381532 -0.212594 C 16.360497 21.621222 8.571050 0.609910 C 19.094090 25.814059 8.597393 0.577041 C 19.337533 21.761774 12.934407 -0.058653 C 20.023864 21.944660 14.306637 0.120417 C 19.774556 20.882903 15.161587 -0.247869 C 23.930673 7.747266 20.037435 0.015832 C 22.745139 7.378106 19.451662 -0.139917 C 22.731060 6.986933 18.123976 0.014020 C 23.960004 6.924277 17.443848 -0.238471 C 25.130287 7.342545 18.073685 0.254178 C 25.150818 7.831935 19.386044 -0.212594 C 21.419991 6.524637 17.527666 0.609910 C 24.018665 8.180774 21.471930 0.577041 C 26.511749 7.022494 16.205727 -0.058653 C 28.028130 6.939518 15.920744 0.120416 C 28.295037 6.497543 14.634727 -0.247869 C 41.218011 22.374781 9.208072 0.015833 C 40.952864 23.581492 8.609367 -0.139917 C 40.094657 24.476280 9.224835 0.014019 C 39.575509 24.129135 10.484509 -0.238474 C 39.848281 22.877719 11.032922 0.254179 C 40.637269 21.920952 10.381532 -0.212596 C 39.874679 25.822526 8.571050 0.609910 C 42.138986 21.358746 8.597393 0.577039 C 38.507882 23.174062 12.934407 -0.058653 C 38.323101 22.488238 14.306637 0.120417 C 37.528247 23.235024 15.161587 -0.247871 C 34.730127 21.473897 0.625047 0.015832 C 35.915661 20.798573 0.472258 -0.139916 C 35.929740 19.416427 0.546018 0.014019 C 34.700796 18.754310 0.713655 -0.238472 C 33.530513 19.487549 0.898056 0.254178 C 33.509982 20.887984 0.922005 -0.212594 C 37.240809 18.700122 0.308931 0.609909 C 34.642135 22.970855 0.555598 0.577041 C 32.149051 17.619738 1.218962 -0.058653 C 30.632670 17.323395 1.235726 0.120417 C 30.365763 15.963601 1.247700 -0.247869 C 17.442789 16.139714 18.025788 0.015833 C 17.707936 15.977487 19.363054 -0.139917 C 18.566143 16.856018 20.001512 0.014019 C 19.085291 17.927935 19.254329 -0.238472 C 18.812519 18.027845 17.891679 0.254177 C 18.023531 17.094787 17.206761 -0.212594 C 18.786121 16.688373 21.488694 0.609909 C 16.521814 15.225282 17.271421 0.577042 C 20.152918 19.919364 17.537246 -0.058653 C 20.337699 20.984507 16.433235 0.120417 C 21.132553 22.039490 16.852328 -0.247868 C 24.074392 6.241841 5.922383 0.015833 C 24.347458 6.390351 4.585117 -0.139917 C 24.015732 7.572847 3.946659 0.014019 C 23.346998 8.558400 4.693842 -0.238474 C 23.124087 8.372127 6.056492 0.254179 C 23.537646 7.222315 6.741410 -0.212596 C 24.270906 7.679530 2.459477 0.609909 C 24.405826 4.987038 6.676750 0.577039 C 22.156184 10.478706 6.410925 -0.058653 C 21.326134 11.171303 7.514936 0.120417 C 20.809919 12.387158 7.095843 -0.247870 C 28.098523 23.880206 23.323124 0.015832 C 29.276139 24.569247 23.475913 -0.139917 C 30.480152 23.890366 23.402153 0.014020 C 30.439089 22.495012 23.234516 -0.238471 C 29.218944 21.848136 23.050115 0.254178 C 27.995867 22.530573 23.026166 -0.212594 C 31.756024 24.667633 23.639240 0.609910 C 26.758124 24.552483 23.392573 0.577041 C 30.145785 19.717850 22.729209 -0.058653 C 29.644235 18.256453 22.712445 0.120417 C 30.688398 17.345408 22.700471 -0.247869 C 30.562277 29.949321 14.740099 0.015833 C 29.384661 30.323053 15.338804 -0.139917 C 28.180648 30.027217 14.723336 0.014020 C 28.221711 29.404049 13.463662 -0.238472 C 29.441856 29.014569 12.915249 0.254177 C 30.664933 29.219470 13.566639 -0.212593 C 26.904776 30.509834 15.377121 0.609909 C 31.902676 30.238891 15.350778 0.577042 C 28.515015 28.001921 11.013764 -0.058653 C 29.016565 27.498984 9.641534 0.120417 C 27.972402 27.184013 8.786584 -0.247868 C 34.586408 7.664290 3.910736 0.015832 C 34.313342 6.453007 4.496509 -0.139916 C 34.645068 6.245228 5.824195 0.014019 C 35.313802 7.278196 6.504323 -0.238472 C 35.536713 8.500825 5.874486 0.254178 C 35.123154 8.763301 4.562127 -0.212594 C 34.389894 4.878661 6.420505 0.609909 C 34.254974 7.957246 2.476241 0.577041 C 36.504616 9.537181 7.742444 -0.058653 C 37.334666 10.808918 8.027427 0.120417 C 37.850881 10.819078 9.313444 -0.247869 C 35.962003 14.527605 23.323124 0.015833 C 35.969923 13.163240 23.475913 -0.139917 C 34.779988 12.459974 23.402153 0.014019 C 33.592107 13.193213 23.234516 -0.238472 C 33.641969 14.573327 23.050115 0.254177 C 34.844515 15.291325 23.026166 -0.212593 C 34.815185 10.966403 23.639240 0.609909 C 37.214412 15.352287 23.392573 0.577042 C 31.333666 14.835802 22.729209 -0.058653 C 30.318834 16.000856 22.712445 0.120417 C 29.007766 15.552107 22.700471 -0.247868 C 22.698797 26.831788 5.922383 0.015832 C 22.690877 26.521050 4.585117 -0.139916 C 23.880812 26.217087 3.946659 0.014019 C 25.068693 26.303450 4.693842 -0.238471 C 25.018831 26.589633 6.056492 0.254177 C 23.816285 26.806387 6.741410 -0.212594 C 23.845615 25.942757 2.459477 0.609909 C 21.446388 27.172159 6.676750 0.577041 C 27.327134 26.374572 6.410925 -0.058653 C 28.341966 26.747118 7.514936 0.120417 C 29.653034 26.586246 7.095843 -0.247869 C 18.674666 17.016891 3.910736 0.015833 C 17.762197 17.859014 4.496509 -0.139917 C 17.416392 17.675620 5.824195 0.014019 C 17.976602 16.579996 6.504323 -0.238474 C 18.923974 15.775635 5.874486 0.254179 C 19.358064 16.002549 4.562127 -0.212596 C 16.360497 18.579891 6.420505 0.609910 C 19.094090 17.157442 2.476241 0.577039 C 19.337533 14.419228 7.742444 -0.058653 C 20.023864 13.064515 8.027427 0.120417 C 19.774556 12.612380 9.313444 -0.247870 C 39.986134 9.359374 14.740099 0.015832 C 40.898603 10.192354 15.338804 -0.139917 C 41.244408 11.382977 14.723336 0.014020 C 40.684198 11.659000 13.463662 -0.238471 C 39.736826 10.797064 12.915249 0.254177 C 39.302736 9.635397 13.566639 -0.212594 C 42.300303 12.246607 15.377121 0.609910 C 39.566710 8.053770 15.350778 0.577041 C 39.323267 12.106055 11.013764 -0.058653 C 38.636936 11.923169 9.641534 0.120417 C 38.886244 12.984926 8.786584 -0.247869 C 34.730127 26.120563 3.910736 0.015832 C 35.915661 26.489723 4.496509 -0.139917 C 35.929740 26.880896 5.824195 0.014019 C 34.700796 26.943552 6.504323 -0.238471 C 33.530513 26.525284 5.874486 0.254178 C 33.509982 26.035894 4.562127 -0.212594 C 37.240809 27.343192 6.420505 0.609911 C 34.642135 25.687055 2.476241 0.577041 C 32.149051 26.845335 7.742444 -0.058653 C 30.632670 26.928311 8.027427 0.120417 C 30.365763 27.370286 9.313444 -0.247869 C 17.442789 11.493048 14.740099 0.015833 C 17.707936 10.286337 15.338804 -0.139917 C 18.566143 9.391549 14.723336 0.014019 C 19.085291 9.738694 13.463662 -0.238474 C 18.812519 10.990110 12.915249 0.254179 C 18.023531 11.946877 13.566639 -0.212596 C 18.786121 8.045303 15.377121 0.609910 C 16.521814 12.509083 15.350778 0.577039 C 20.152918 10.693767 11.013764 -0.058653 C 20.337699 11.379591 9.641534 0.120417 C 21.132553 10.632805 8.786584 -0.247870 C 23.930673 12.393932 23.323124 0.015832 C 22.745139 13.069256 23.475913 -0.139916 C 22.731060 14.451402 23.402153 0.014019 C 23.960004 15.113519 23.234516 -0.238472 C 25.130287 14.380280 23.050115 0.254178 C 25.150818 12.979845 23.026166 -0.212594 C 21.419991 15.167707 23.639240 0.609909 C 24.018665 10.896974 23.392573 0.577041 C 26.511749 16.248091 22.729209 -0.058653 C 28.028130 16.544434 22.712445 0.120417 C 28.295037 17.904228 22.700471 -0.247869 C 41.218011 17.728115 5.922383 0.015833 C 40.952864 17.890342 4.585117 -0.139917 C 40.094657 17.011811 3.946659 0.014019 C 39.575509 15.939894 4.693842 -0.238472 C 39.848281 15.839984 6.056492 0.254177 C 40.637269 16.773042 6.741410 -0.212593 C 39.874679 17.179456 2.459477 0.609909 C 42.138986 18.642547 6.676750 0.577042 C 38.507882 13.948465 6.410925 -0.058653 C 38.323101 12.883322 7.514936 0.120417 C 37.528247 11.828339 7.095843 -0.247868 O 33.709429 29.805383 18.097633 -0.564907 O 34.727487 29.163757 16.181540 -0.502919 O 33.706496 26.958114 22.043812 -0.480275 O 34.821051 25.024939 22.041897 -0.592495 O 36.202513 24.589737 17.024755 -0.185071 O 31.761890 7.994501 0.289773 -0.564908 O 32.955931 9.913283 0.399695 -0.502919 O 26.895977 8.030740 0.318990 -0.480273 O 25.781422 9.963915 0.320905 -0.592493 O 29.626637 13.416741 1.070483 -0.185071 O 26.898910 2.938034 7.440697 -0.564905 O 25.704869 3.681264 9.213101 -0.502917 O 31.764823 2.977659 7.465124 -0.480276 O 32.879378 3.623858 9.287101 -0.592494 O 29.034163 5.481508 12.292596 -0.185072 O 24.951371 26.997740 22.068240 -0.564907 O 23.933313 24.977354 22.102006 -0.502919 O 24.954304 29.769144 18.068416 -0.480275 O 23.839749 29.122946 16.246439 -0.592494 O 22.458287 24.247672 17.508508 -0.185071 O 20.372896 19.297889 0.289773 -0.564905 O 21.437589 17.304429 0.399695 -0.502918 O 22.837236 23.493775 0.318990 -0.480276 O 25.068693 23.492420 0.320905 -0.592494 O 26.136319 18.435953 1.070483 -0.185072 O 38.287904 6.705830 18.097633 -0.564908 O 37.223211 6.144979 16.181540 -0.502919 O 35.823564 8.132004 22.043812 -0.480275 O 33.592107 8.133359 22.041897 -0.592494 O 32.524481 7.154579 17.024755 -0.185071 O 40.235443 15.694352 22.068240 -0.564907 O 38.994767 17.586209 22.102006 -0.502918 O 42.634083 14.306110 18.068416 -0.480275 O 42.631736 15.594442 16.246439 -0.592495 O 39.100356 19.228460 17.508508 -0.185071 O 18.425357 26.037587 7.440697 -0.564908 O 19.666033 26.700042 9.213101 -0.502919 O 16.026717 21.803770 7.465124 -0.480273 O 16.029064 20.515437 9.287101 -0.592493 O 19.560444 22.916667 12.292596 -0.185071 O 22.804386 8.109651 22.068240 -0.564908 O 25.063120 8.238180 22.102006 -0.502919 O 20.402813 6.726489 18.068416 -0.480273 O 21.519714 6.084355 16.246439 -0.592493 O 26.432556 7.325611 17.508508 -0.185071 O 42.666933 21.826123 7.440697 -0.564907 O 42.620298 20.420438 9.213101 -0.502919 O 40.199660 26.020314 7.465124 -0.480275 O 39.082758 26.662449 9.287101 -0.592496 O 39.396593 22.403569 12.292596 -0.185071 O 35.856414 23.509354 0.289773 -0.564908 O 33.597680 23.584032 0.399695 -0.502919 O 38.257987 19.277230 0.318990 -0.480275 O 37.141086 17.345409 0.320905 -0.592494 O 32.228244 18.949050 1.070483 -0.185071 O 15.993867 14.290530 18.097633 -0.564906 O 16.040502 15.493008 16.181540 -0.502917 O 18.461140 15.711624 22.043812 -0.480276 O 19.578042 17.643445 22.041897 -0.592494 O 19.264207 19.057427 17.024755 -0.185072 O 24.951371 4.062446 5.850538 -0.564907 O 23.933313 4.704072 7.766631 -0.502919 O 24.954304 6.909715 1.904359 -0.480275 O 23.839749 8.842890 1.906274 -0.592495 O 22.458287 9.278092 6.923416 -0.185071 O 26.898910 25.873328 23.658398 -0.564908 O 25.704869 23.954546 23.548476 -0.502919 O 31.764823 25.837089 23.629181 -0.480273 O 32.879378 23.903914 23.627266 -0.592493 O 29.034163 20.451088 22.877688 -0.185072 O 31.761890 30.929795 16.507474 -0.564905 O 32.955931 30.186565 14.735070 -0.502918 O 26.895977 30.890170 16.483047 -0.480276 O 25.781422 30.243971 14.661070 -0.592494 O 29.626637 28.386321 11.655575 -0.185072 O 33.709429 6.870089 1.879931 -0.564907 O 34.727487 8.890475 1.846165 -0.502919 O 33.706496 4.098685 5.879755 -0.480275 O 34.821051 4.744883 7.701732 -0.592494 O 36.202513 9.620157 6.439663 -0.185071 O 38.287904 14.569940 23.658398 -0.564906 O 37.223211 16.563400 23.548476 -0.502917 O 35.823564 10.374054 23.629181 -0.480276 O 33.592107 10.375409 23.627266 -0.592494 O 32.524481 15.431876 22.877688 -0.185072 O 20.372896 27.161999 5.850538 -0.564907 O 21.437589 27.722850 7.766631 -0.502919 O 22.837236 25.735825 1.904359 -0.480275 O 25.068693 25.734470 1.906274 -0.592494 O 26.136319 26.713250 6.923416 -0.185071 O 18.425357 18.173477 1.879931 -0.564907 O 19.666033 16.281620 1.846165 -0.502919 O 16.026717 19.561719 5.879755 -0.480275 O 16.029064 18.273387 7.701732 -0.592496 O 19.560444 14.639369 6.439663 -0.185071 O 40.235443 7.830242 16.507474 -0.564908 O 38.994767 7.167787 14.735070 -0.502919 O 42.634083 12.064059 16.483047 -0.480274 O 42.631736 13.352392 14.661070 -0.592492 O 39.100356 10.951162 11.655575 -0.185071 O 35.856414 25.758178 1.879931 -0.564908 O 33.597680 25.629649 1.846165 -0.502919 O 38.257987 27.141340 5.879755 -0.480273 O 37.141086 27.783474 7.701732 -0.592493 O 32.228244 26.542218 6.439663 -0.185071 O 15.993867 12.041706 16.507474 -0.564908 O 16.040502 13.447391 14.735070 -0.502919 O 18.461140 7.847515 16.483047 -0.480275 O 19.578042 7.205380 14.661070 -0.592496 O 19.264207 11.464260 11.655575 -0.185071 O 22.804386 10.358475 23.658398 -0.564908 O 25.063120 10.283797 23.548476 -0.502919 O 20.402813 14.590599 23.629181 -0.480275 O 21.519714 16.522420 23.627266 -0.592494 O 26.432556 14.918779 22.877688 -0.185071 O 42.666933 19.577299 5.850538 -0.564905 O 42.620298 18.374821 7.766631 -0.502918 O 40.199660 18.156205 1.904359 -0.480276 O 39.082758 16.224384 1.906274 -0.592494 O 39.396593 14.810402 6.923416 -0.185072 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 Cu 19.970483 5.446963 15.315095 0.904664 50.229352 0.71159118E+03 0.17740826E+05 11.860902 9.193608 1.019766 2.272366 0.996062 39.134176 93.850037 0.551557 0.445423 -1.116142 0.065560 -0.040878 -0.109200 0.133768 0.032699 0.080475 -0.044615 -0.040371 -0.206930 -0.134050 0.061132 0.072918 15.762641 17.188413 1.326680 5.291734 18.238702 -3.396188 11.860808 0.714608 2 Cu 18.640056 6.189684 17.469712 0.882819 48.506880 0.70315527E+03 0.17464200E+05 11.560433 9.121927 1.120509 2.298065 0.996796 39.233984 93.663705 0.555719 0.443765 -1.118086 -0.066576 0.047431 0.115077 0.141155 0.020207 0.083777 -0.041016 -0.033734 -0.183474 -0.127293 0.056844 0.070449 15.270595 16.800622 0.524581 5.630845 17.209512 -3.390447 11.801652 0.701838 3 Cu 5.305283 9.146007 -0.030414 0.904663 50.228237 0.71157399E+03 0.17740280E+05 11.860684 9.193463 1.019823 2.272384 0.996063 39.134031 93.849210 0.551564 0.445420 -1.116145 0.065564 0.116581 0.002143 0.133769 -0.086765 -0.004004 0.004163 0.097590 0.206923 -0.134044 0.061127 0.072917 15.762266 17.188136 -5.431251 0.513015 10.434648 -0.637041 19.664013 0.714608 4 Cu 3.974856 6.867041 -0.012453 0.882821 48.506430 0.70314634E+03 0.17463919E+05 11.560340 9.121851 1.120565 2.298083 0.996797 39.233879 93.663215 0.555723 0.443763 -1.118088 -0.066579 -0.124304 -0.006361 0.141155 -0.085716 0.008875 0.002235 0.088593 0.183473 -0.127290 0.056844 0.070446 15.270427 16.800523 -5.483663 1.382306 10.271422 -0.937465 18.739336 0.701838 5 Cu 24.025117 3.019994 8.633076 0.904662 50.229456 0.71159292E+03 0.17740882E+05 11.860925 9.193625 1.019759 2.272364 0.996062 39.134192 93.850142 0.551556 0.445424 -1.116142 -0.065561 0.040879 0.109201 0.133769 0.032698 0.080475 -0.044615 -0.040370 -0.206929 -0.134049 0.061132 0.072917 15.762672 17.188447 1.326682 5.291745 18.238738 -3.396196 11.860831 0.714607 6 Cu 25.355544 2.277273 6.478459 0.882820 48.506781 0.70315363E+03 0.17464148E+05 11.560413 9.121912 1.120514 2.298067 0.996796 39.233969 93.663610 0.555720 0.443765 -1.118087 0.066576 -0.047430 -0.115077 0.141155 0.020208 0.083777 -0.041016 -0.033734 -0.183477 -0.127294 0.056844 0.070450 15.270566 16.800590 0.524580 5.630832 17.209479 -3.390439 11.801630 0.701838 7 Cu 9.359917 16.254865 0.030414 0.904663 50.228270 0.71157447E+03 0.17740295E+05 11.860691 9.193467 1.019823 2.272383 0.996063 39.134037 93.849240 0.551564 0.445420 -1.116145 -0.065563 -0.116580 -0.002143 0.133769 -0.086765 -0.004004 0.004163 0.097590 0.206924 -0.134044 0.061127 0.072917 15.762276 17.188148 -5.431256 0.513015 10.434654 -0.637041 19.664025 0.714608 8 Cu 10.690344 18.533831 0.012453 0.882822 48.506347 0.70314500E+03 0.17463876E+05 11.560324 9.121840 1.120571 2.298085 0.996797 39.233864 93.663134 0.555724 0.443763 -1.118088 0.066579 0.124303 0.006361 0.141154 -0.085716 0.008875 0.002235 0.088594 0.183474 -0.127291 0.056845 0.070446 15.270403 16.800497 -5.483653 1.382303 10.271406 -0.937463 18.739305 0.701838 9 Cu 19.933233 16.233359 -0.030414 0.904662 50.229469 0.71159321E+03 0.17740891E+05 11.860927 9.193627 1.019758 2.272363 0.996062 39.134195 93.850156 0.551555 0.445424 -1.116142 0.068183 -0.115068 0.002141 0.133769 0.085641 0.005603 0.001388 0.101501 0.206933 -0.134050 0.061132 0.072918 15.762676 16.826916 5.640064 -0.808304 10.796380 -0.125816 19.664731 0.714608 10 Cu 18.624804 18.525025 -0.012453 0.882820 48.506828 0.70315445E+03 0.17464174E+05 11.560423 9.121919 1.120511 2.298066 0.996796 39.233975 93.663658 0.555720 0.443765 -1.118086 -0.074364 0.119810 -0.006359 0.141155 0.081218 -0.002506 -0.008800 0.104182 0.183478 -0.127293 0.056844 0.070450 15.270580 16.652755 5.569021 -1.503072 10.419330 -0.728421 18.739655 0.701837 11 Cu 9.397167 5.382445 15.315095 0.904662 50.228293 0.71157504E+03 0.17740314E+05 11.860697 9.193473 1.019819 2.272382 0.996063 39.134039 93.849267 0.551564 0.445420 -1.116144 -0.068186 -0.036340 -0.109199 0.133769 -0.033827 -0.078868 -0.047381 -0.036448 -0.206943 -0.134042 0.061126 0.072916 15.762282 16.826646 -1.118029 -5.586836 18.599651 -2.884701 11.860551 0.714608 12 Cu 10.705596 6.163267 17.469712 0.882823 48.506348 0.70314488E+03 0.17463872E+05 11.560322 9.121837 1.120572 2.298085 0.996797 39.233866 93.663127 0.555724 0.443763 -1.118088 0.074367 0.033943 0.115073 0.141154 -0.024708 -0.077404 -0.052042 -0.018131 -0.183497 -0.127291 0.056845 0.070446 15.270402 16.652671 -0.439290 -5.751527 17.357017 -3.181249 11.801518 0.701840 13 Cu 24.062367 9.167513 0.030414 0.904661 50.229542 0.71159437E+03 0.17740928E+05 11.860942 9.193638 1.019755 2.272362 0.996062 39.134207 93.850226 0.551555 0.445424 -1.116141 -0.068183 0.115068 -0.002140 0.133769 0.085641 0.005603 0.001388 0.101502 0.206932 -0.134050 0.061132 0.072917 15.762697 16.826938 5.640073 -0.808306 10.796394 -0.125816 19.664758 0.714607 14 Cu 25.370796 6.875847 0.012453 0.882821 48.506790 0.70315376E+03 0.17464152E+05 11.560413 9.121912 1.120514 2.298067 0.996796 39.233974 93.663624 0.555720 0.443765 -1.118087 0.074364 -0.119809 0.006359 0.141155 0.081219 -0.002506 -0.008800 0.104183 0.183480 -0.127294 0.056844 0.070450 15.270568 16.652742 5.569016 -1.503071 10.419322 -0.728420 18.739640 0.701838 15 Cu 5.268033 3.084512 8.633076 0.904663 50.228231 0.71157400E+03 0.17740280E+05 11.860684 9.193463 1.019822 2.272383 0.996063 39.134029 93.849204 0.551564 0.445420 -1.116145 0.068185 0.036339 0.109199 0.133769 -0.033827 -0.078868 -0.047382 -0.036448 -0.206943 -0.134043 0.061126 0.072917 15.762264 16.826625 -1.118028 -5.586828 18.599629 -2.884698 11.860537 0.714608 16 Cu 3.959604 2.303690 6.478459 0.882821 48.506440 0.70314655E+03 0.17463925E+05 11.560342 9.121853 1.120565 2.298083 0.996797 39.233881 93.663224 0.555723 0.443763 -1.118088 -0.074367 -0.033943 -0.115074 0.141154 -0.024708 -0.077404 -0.052042 -0.018131 -0.183497 -0.127290 0.056844 0.070446 15.270429 16.652700 -0.439290 -5.751537 17.357048 -3.181255 11.801539 0.701838 17 Cu 10.573316 -0.021506 0.030414 0.904663 50.228294 0.71157493E+03 0.17740310E+05 11.860696 9.193471 1.019822 2.272383 0.996063 39.134041 93.849263 0.551564 0.445420 -1.116145 0.133743 0.001517 -0.002138 0.133769 0.001137 -0.001595 -0.005549 -0.199075 0.206924 -0.134043 0.061126 0.072917 15.762281 7.419426 -0.208733 0.295184 20.203416 0.762794 19.664002 0.714608 18 Cu 7.934460 -0.008806 0.012453 0.882822 48.506393 0.70314549E+03 0.17463891E+05 11.560331 9.121842 1.120570 2.298085 0.996797 39.233877 93.663176 0.555724 0.443763 -1.118088 -0.140939 -0.004500 0.006356 0.141154 0.004510 -0.006363 0.006568 -0.192764 0.183475 -0.127292 0.056845 0.070447 15.270415 7.154699 -0.085365 0.120710 19.917250 1.665834 18.739296 0.701838 19 Cu 14.702450 19.296365 8.633076 0.904662 50.229446 0.71159295E+03 0.17740882E+05 11.860923 9.193625 1.019758 2.272363 0.996062 39.134192 93.850140 0.551556 0.445424 -1.116142 -0.002622 -0.077217 0.109200 0.133769 0.001131 -0.001600 0.092001 0.076822 -0.206930 -0.134050 0.061132 0.072918 15.762668 19.125101 -0.208918 0.295061 16.302076 6.280881 11.860827 0.714608 20 Cu 14.680452 20.819909 6.478459 0.882821 48.506783 0.70315366E+03 0.17464149E+05 11.560413 9.121912 1.120515 2.298067 0.996796 39.233968 93.663612 0.555720 0.443765 -1.118087 0.007788 0.081372 -0.115077 0.141155 0.004502 -0.006368 0.093061 0.051868 -0.183475 -0.127294 0.056844 0.070450 15.270566 17.561556 -0.085469 0.120627 16.448502 6.571667 11.801641 0.701838 21 Cu 18.757084 0.021506 -0.030414 0.904662 50.228312 0.71157523E+03 0.17740320E+05 11.860700 9.193474 1.019819 2.272382 0.996063 39.134044 93.849282 0.551564 0.445420 -1.116144 -0.133744 -0.001517 0.002139 0.133769 0.001137 -0.001595 -0.005549 -0.199074 0.206924 -0.134043 0.061126 0.072917 15.762287 7.419428 -0.208733 0.295183 20.203423 0.762795 19.664011 0.714608 22 Cu 21.395940 0.008806 -0.012453 0.882822 48.506382 0.70314534E+03 0.17463887E+05 11.560329 9.121841 1.120571 2.298085 0.996797 39.233876 93.663169 0.555724 0.443763 -1.118088 0.140939 0.004500 -0.006356 0.141154 0.004510 -0.006363 0.006568 -0.192763 0.183475 -0.127292 0.056845 0.070447 15.270412 7.154698 -0.085365 0.120709 19.917245 1.665834 18.739293 0.701838 23 Cu 14.627950 14.571464 15.315095 0.904660 50.229582 0.71159524E+03 0.17740956E+05 11.860952 9.193647 1.019750 2.272360 0.996062 39.134212 93.850276 0.551554 0.445424 -1.116141 0.002622 0.077217 -0.109201 0.133770 0.001130 -0.001600 0.092000 0.076820 -0.206927 -0.134048 0.061132 0.072917 15.762708 19.125149 -0.208919 0.295062 16.302119 6.280899 11.860857 0.714607 24 Cu 14.649948 13.047920 17.469712 0.882824 48.506624 0.70315085E+03 0.17464059E+05 11.560379 9.121886 1.120525 2.298071 0.996796 39.233944 93.663450 0.555722 0.443764 -1.118087 -0.007788 -0.081371 0.115076 0.141154 0.004502 -0.006369 0.093063 0.051869 -0.183479 -0.127296 0.056845 0.070451 15.270519 17.561502 -0.085468 0.120627 16.448451 6.571646 11.801605 0.701840 25 H 33.900076 28.181421 19.848244 0.137418 1.138745 0.85191150E+01 0.83966732E+02 1.722479 1.645643 -1.192835 2.323656 0.996364 3.351904 9.048415 0.521297 1.192087 -0.730142 -0.019323 0.033625 0.021523 0.044354 -0.007029 -0.006272 0.010215 -0.009760 -0.002192 -0.009245 -0.007755 0.017000 1.752461 1.500480 -0.251191 -0.162782 1.926575 0.098195 1.830327 0.000586 26 H 35.612972 24.516921 19.678212 0.134707 1.232454 0.93684950E+01 0.95029483E+02 1.845037 1.746512 -1.343727 2.245601 0.994873 3.572480 9.943383 0.494553 1.220968 -0.722189 0.009723 -0.029507 0.024311 0.039449 -0.007716 -0.000010 -0.009413 -0.017549 -0.000196 -0.012809 -0.003698 0.016508 1.899402 1.573942 -0.347311 -0.063589 2.178481 -0.166326 1.945784 0.000383 27 H 35.202346 26.745425 16.267993 0.156983 1.132988 0.82313611E+01 0.80186866E+02 1.710373 1.615131 -1.124424 2.375040 0.997138 3.153755 8.378321 0.529053 1.188434 -0.732978 0.002812 0.003488 -0.040382 0.040630 -0.002288 -0.001238 0.002376 0.001473 0.049381 -0.010689 -0.006078 0.016767 1.754930 1.394081 -0.134205 -0.052285 1.657543 -0.132925 2.213166 0.000158 28 H 35.683365 22.870945 17.738410 0.087370 1.525696 0.12706826E+02 0.13673418E+03 2.039568 1.965813 -0.917306 2.422097 0.998199 3.557716 9.644011 0.499100 1.140456 -0.747305 -0.029624 -0.015115 -0.001109 0.033276 -0.001872 0.008211 -0.004460 0.001897 -0.025413 -0.012992 0.002145 0.010848 2.064329 2.368160 0.296713 -0.311871 2.096255 -0.013122 1.728572 -0.000006 29 H 37.035496 23.482259 18.368247 0.089420 1.414712 0.11517398E+02 0.12112617E+03 1.943153 1.872379 -0.932848 2.418967 0.998120 3.512150 9.462688 0.510221 1.141469 -0.745911 0.023300 0.008795 0.026001 0.036004 0.002923 0.007379 -0.000701 -0.012010 -0.009968 -0.011587 0.003125 0.008462 1.974357 1.843986 -0.176302 0.251392 1.784935 0.223812 2.294149 -0.000007 30 H 37.683698 21.130138 17.721647 0.132138 1.291767 0.96528560E+01 0.97887797E+02 1.854119 1.737257 -1.284692 2.269452 0.996078 3.459826 9.388103 0.515145 1.172475 -0.735214 -0.009090 -0.011334 0.034173 0.037133 -0.002173 -0.012096 -0.003242 -0.002281 0.047790 -0.015252 -0.005742 0.020994 1.924307 1.557091 -0.186196 -0.160763 1.965024 -0.383780 2.250805 0.000003 31 H 29.394927 8.361967 0.316116 0.137416 1.138712 0.85187974E+01 0.83962751E+02 1.722429 1.645597 -1.192850 2.323647 0.996363 3.351937 9.048434 0.521312 1.192066 -0.730146 0.001840 -0.043718 -0.007247 0.044353 0.001093 -0.000528 0.005081 -0.024279 -0.022617 -0.009244 -0.007756 0.016999 1.752408 1.769775 -0.017315 0.002594 2.106782 0.129683 1.380666 0.000586 32 H 27.418058 11.874061 0.701681 0.134707 1.232410 0.93679812E+01 0.95022087E+02 1.844918 1.746404 -1.343746 2.245590 0.994872 3.572358 9.942628 0.494599 1.220884 -0.722209 -0.036886 0.013824 -0.002132 0.039449 -0.008544 -0.000596 0.000592 0.010751 -0.038333 -0.012806 -0.003699 0.016505 1.899276 2.180003 -0.220622 0.025985 2.122558 0.067728 1.395265 0.000383 33 H 31.489117 11.758910 1.123169 0.156982 1.132988 0.82313229E+01 0.80186095E+02 1.710349 1.615109 -1.124439 2.375032 0.997138 3.153703 8.378058 0.529068 1.188407 -0.732985 0.034985 0.018334 0.009521 0.040629 0.010253 0.007633 0.003497 0.004640 -0.020539 -0.010689 -0.006077 0.016766 1.754904 2.153255 0.157598 0.154047 1.741387 0.105837 1.370071 0.000158 34 H 28.051595 13.926451 2.066727 0.087369 1.526743 0.12717737E+02 0.13688248E+03 2.040756 1.966879 -0.917313 2.422093 0.998199 3.557958 9.646105 0.498875 1.140714 -0.747255 -0.007821 -0.006504 0.031680 0.033273 -0.010234 0.002292 -0.003654 0.004183 0.014587 -0.012989 0.002145 0.010844 2.065557 1.864520 0.100924 -0.450811 2.039495 -0.171215 2.292656 -0.000006 35 H 27.890277 14.002654 0.464595 0.089420 1.415789 0.11528272E+02 0.12126920E+03 1.944302 1.873411 -0.932862 2.418960 0.998120 3.512336 9.464323 0.510020 1.141650 -0.745881 -0.016152 -0.004670 -0.031835 0.036002 -0.006925 0.000420 0.005848 0.006487 0.013430 -0.011591 0.003127 0.008465 1.975551 1.914517 0.079714 0.432791 2.058608 0.152198 1.953530 -0.000007 36 H 27.060227 16.249784 1.259674 0.132137 1.291638 0.96516294E+01 0.97871093E+02 1.853879 1.737056 -1.284706 2.269443 0.996077 3.459739 9.387300 0.515222 1.172352 -0.735242 -0.034445 -0.013801 0.001374 0.037132 0.012853 -0.001471 0.000291 0.007709 -0.045256 -0.015245 -0.005744 0.020989 1.924041 2.516971 0.019276 -0.015476 1.881936 -0.014972 1.373216 0.000003 37 H 29.265873 3.085359 7.778366 0.137416 1.138705 0.85187300E+01 0.83961881E+02 1.722418 1.645587 -1.192852 2.323646 0.996363 3.351931 9.048393 0.521315 1.192061 -0.730147 -0.001840 -0.021405 -0.038803 0.044353 0.000134 -0.001207 0.011321 -0.006630 0.030330 -0.009245 -0.007755 0.016999 1.752396 1.769763 0.003327 0.017191 1.542848 0.329058 1.944578 0.000586 38 H 31.242742 4.619572 10.961078 0.134706 1.232433 0.93682502E+01 0.95025894E+02 1.844975 1.746456 -1.343730 2.245598 0.994873 3.572414 9.942976 0.494578 1.220922 -0.722200 0.036886 0.002598 0.013744 0.039449 0.003410 0.007856 0.004795 0.022638 -0.002673 -0.012807 -0.003699 0.016505 1.899336 2.180073 0.049042 0.216672 1.518689 0.281259 1.999247 0.000383 39 H 27.171683 4.978571 10.712017 0.156983 1.132814 0.82297374E+01 0.80166576E+02 1.710136 1.614920 -1.124426 2.375038 0.997138 3.153614 8.377536 0.529116 1.188359 -0.732994 -0.034986 0.015088 0.014112 0.040630 -0.010613 -0.007124 0.005216 0.009509 -0.005932 -0.010688 -0.006078 0.016766 1.754679 2.152949 -0.197732 -0.097219 1.477683 0.198970 1.633405 0.000158 40 H 30.609205 6.590679 12.441075 0.087370 1.526723 0.12717526E+02 0.13687968E+03 2.040746 1.966869 -0.917301 2.422099 0.998199 3.557917 9.645986 0.498873 1.140721 -0.747253 0.007822 0.027700 -0.016692 0.033273 0.001251 0.010412 -0.005790 -0.001861 -0.003555 -0.012988 0.002145 0.010843 2.065546 1.864510 0.391385 -0.245422 2.156903 -0.212729 2.175226 -0.000005 41 H 30.770523 5.105575 13.046964 0.089420 1.415821 0.11528606E+02 0.12127370E+03 1.944344 1.873448 -0.932858 2.418962 0.998120 3.512349 9.464426 0.510010 1.141663 -0.745879 0.016152 -0.031571 0.006209 0.036002 0.001912 0.006669 0.001419 -0.006038 -0.024152 -0.011590 0.003127 0.008463 1.975595 1.914558 -0.434627 0.069110 2.060913 0.151406 1.951314 -0.000006 42 H 31.600573 6.604227 14.900552 0.132138 1.291584 0.96511040E+01 0.97864165E+02 1.853804 1.736989 -1.284685 2.269454 0.996078 3.459673 9.386960 0.515241 1.172327 -0.735248 0.034445 -0.003305 -0.013470 0.037133 -0.002898 -0.012609 0.006125 0.024214 0.004258 -0.015245 -0.005745 0.020990 1.923960 2.516856 0.008165 -0.023333 1.420281 0.148220 1.834743 0.000003 43 H 24.760724 28.106911 19.953616 0.137417 1.138867 0.85203261E+01 0.83982496E+02 1.722698 1.645838 -1.192836 2.323655 0.996364 3.351969 9.049093 0.521224 1.192201 -0.730117 0.019323 0.031499 0.024527 0.044353 0.008250 0.004533 0.009822 -0.010871 -0.005512 -0.009242 -0.007752 0.016994 1.752688 1.500651 0.237255 0.182606 1.903000 0.106645 1.854413 0.000586 44 H 23.047828 26.725104 16.555371 0.134705 1.232465 0.93685442E+01 0.95029675E+02 1.845010 1.746485 -1.343751 2.245588 0.994872 3.572468 9.943186 0.494573 1.220925 -0.722199 -0.009722 0.013084 -0.035923 0.039448 0.002581 0.007270 -0.004532 -0.003744 0.041208 -0.012807 -0.003698 0.016505 1.899374 1.573914 0.175728 0.306259 1.867065 -0.056221 2.257143 0.000383 45 H 23.458454 24.252752 19.793163 0.156982 1.133018 0.82315925E+01 0.80189455E+02 1.710383 1.615138 -1.124442 2.375031 0.997138 3.153757 8.378266 0.529061 1.188411 -0.732983 -0.002811 -0.036910 0.016749 0.040629 0.001927 0.001746 -0.006142 -0.022624 -0.022906 -0.010689 -0.006078 0.016767 1.754941 1.394082 0.094032 0.109100 2.067904 -0.278013 1.802837 0.000158 46 H 22.977435 24.347582 15.650130 0.087369 1.526754 0.12717854E+02 0.13688413E+03 2.040777 1.966897 -0.917315 2.422092 0.998199 3.557945 9.646104 0.498868 1.140724 -0.747252 0.029621 -0.006082 -0.013880 0.033273 -0.007110 0.004501 0.000222 0.015147 0.014377 -0.012989 0.002145 0.010844 2.065579 2.369718 0.195317 -0.384076 1.762131 0.105461 2.064887 -0.000006 47 H 21.625304 25.145170 16.016537 0.089420 1.415755 0.11527944E+02 0.12126514E+03 1.944289 1.873398 -0.932848 2.418967 0.998120 3.512314 9.464304 0.510014 1.141667 -0.745877 -0.023298 0.027446 -0.000375 0.036003 -0.007931 -0.000291 0.002908 -0.001825 0.020671 -0.011591 0.003129 0.008463 1.975538 1.845050 -0.178427 0.250255 2.379820 0.014073 1.701745 -0.000007 48 H 20.977102 23.751509 14.014470 0.132139 1.291576 0.96510292E+01 0.97863199E+02 1.853794 1.736981 -1.284672 2.269461 0.996078 3.459665 9.386923 0.515243 1.172325 -0.735248 0.009090 0.028440 -0.022077 0.037133 0.012125 -0.001988 -0.009670 -0.020464 -0.006777 -0.015245 -0.005745 0.020990 1.923949 1.556839 0.213586 0.121922 1.977477 -0.388193 2.237532 0.000003 49 H 21.874612 21.164007 0.316116 0.137416 1.138706 0.85187441E+01 0.83962061E+02 1.722420 1.645589 -1.192852 2.323646 0.996363 3.351932 9.048400 0.521315 1.192061 -0.730146 -0.038781 0.020266 -0.007247 0.044353 -0.011060 0.004665 -0.002083 0.010246 -0.022616 -0.009245 -0.007755 0.016999 1.752398 2.037514 -0.137270 0.111011 1.839020 -0.067087 1.380660 0.000586 50 H 25.904609 21.119978 0.701681 0.134706 1.232433 0.93682458E+01 0.95025843E+02 1.844975 1.746456 -1.343730 2.245598 0.994873 3.572414 9.942977 0.494578 1.220923 -0.722200 0.030415 0.025032 -0.002132 0.039449 0.008927 0.000811 0.000220 0.009422 -0.038335 -0.012807 -0.003699 0.016505 1.899336 2.328063 0.135186 0.045664 1.974644 -0.056371 1.395302 0.000383 51 H 23.769356 17.651913 1.123169 0.156983 1.132812 0.82297223E+01 0.80166398E+02 1.710135 1.614919 -1.124426 2.375038 0.997138 3.153612 8.377531 0.529116 1.188359 -0.732994 -0.001615 -0.039466 0.009521 0.040630 -0.003118 -0.000789 -0.008356 -0.020082 -0.020536 -0.010688 -0.006078 0.016766 1.754678 1.707650 0.099524 0.014631 2.186460 -0.186290 1.369924 0.000158 52 H 27.365263 19.545124 2.066727 0.087370 1.526724 0.12717535E+02 0.13687980E+03 2.040746 1.966869 -0.917302 2.422098 0.998199 3.557918 9.645989 0.498873 1.140721 -0.747253 -0.001722 0.010026 0.031680 0.033273 0.006929 -0.004309 -0.000158 0.015632 0.014585 -0.012988 0.002145 0.010843 2.065547 1.908336 -0.126228 0.077128 1.995655 0.476018 2.292649 -0.000006 53 H 27.511915 19.646728 0.464595 0.089420 1.415818 0.11528575E+02 0.12127328E+03 1.944340 1.873445 -0.932857 2.418962 0.998120 3.512347 9.464415 0.510010 1.141662 -0.745879 0.004032 0.016323 -0.031835 0.036002 0.006272 0.004854 -0.003288 0.008750 0.013426 -0.011590 0.003127 0.008463 1.975592 1.953590 -0.102256 -0.084590 2.019617 -0.450922 1.953568 -0.000007 54 H 29.873012 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1.752407 1.596705 0.096595 0.276380 1.715925 -0.179417 1.944590 0.000586 68 H 17.709696 21.434949 10.961078 0.134706 1.232410 0.93679799E+01 0.95022066E+02 1.844918 1.746403 -1.343745 2.245591 0.994872 3.572358 9.942626 0.494599 1.220884 -0.722209 -0.016193 -0.033243 0.013744 0.039449 0.008097 0.000224 -0.009201 -0.017225 -0.002673 -0.012806 -0.003699 0.016505 1.899276 1.641513 0.261856 0.135231 2.057135 -0.328260 1.999178 0.000383 69 H 20.056128 24.781091 10.712017 0.156982 1.132988 0.82313200E+01 0.80186050E+02 1.710348 1.615107 -1.124438 2.375032 0.997138 3.153702 8.378051 0.529069 1.188405 -0.732985 0.030559 0.022754 0.014112 0.040629 0.009424 0.008080 0.003559 0.013630 -0.005935 -0.010689 -0.006077 0.016766 1.754903 1.817974 0.391342 0.220967 1.813128 -0.015297 1.633606 0.000158 70 H 19.733493 20.998054 12.441075 0.087369 1.526746 0.12717773E+02 0.13688297E+03 2.040760 1.966882 -0.917313 2.422093 0.998199 3.557961 9.646119 0.498874 1.140714 -0.747254 0.020078 -0.020624 -0.016692 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0.156983 1.132989 0.82313636E+01 0.80186895E+02 1.710373 1.615131 -1.124424 2.375040 0.997138 3.153755 8.378321 0.529053 1.188434 -0.732978 -0.004427 0.037842 -0.014113 0.040630 0.001187 -0.000957 -0.008779 -0.023138 -0.005931 -0.010689 -0.006078 0.016767 1.754930 1.475453 -0.193575 -0.123736 2.155703 -0.183713 1.633635 0.000158 154 H 21.012299 10.654819 11.507096 0.087370 1.525693 0.12706792E+02 0.13673371E+03 2.039564 1.965809 -0.917305 2.422097 0.998199 3.557713 9.643996 0.499101 1.140455 -0.747305 0.027902 0.007078 0.016693 0.033276 0.000191 -0.000189 0.011917 0.003095 -0.003554 -0.012992 0.002145 0.010848 2.064325 2.421187 -0.069034 0.306642 1.597894 -0.106080 2.173895 -0.000005 155 H 19.806819 9.772562 10.901207 0.089420 1.414712 0.11517408E+02 0.12112631E+03 1.943155 1.872380 -0.932848 2.418968 0.998120 3.512149 9.462688 0.510220 1.141470 -0.745911 -0.019267 -0.029775 -0.006211 0.036004 0.001660 -0.004553 0.005070 0.006343 -0.024145 -0.011587 0.003125 0.008462 1.974358 1.647017 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28.221711 11.372817 0.713655 -0.238472 40.059823 0.50250936E+03 0.12280456E+05 10.231829 7.536460 -0.139274 1.906577 0.999084 31.759639 93.857142 0.591308 0.423860 -1.056838 -0.013242 -0.040791 -0.012174 0.044581 -0.027896 -0.005583 -0.010942 0.020030 0.001613 -0.034175 0.004691 0.029484 12.705162 13.659863 3.845281 0.959837 18.989838 1.922861 5.465785 -0.001166 184 C 29.441856 12.019693 0.898056 0.254178 36.944015 0.36638220E+03 0.82085177E+04 9.742147 6.445770 0.005097 2.017542 0.999463 25.007432 68.954449 0.642879 0.425252 -1.064363 -0.000346 0.048462 0.001172 0.048477 -0.021830 -0.001008 0.015275 -0.061219 -0.090861 -0.034013 -0.021310 0.055323 13.616444 12.735790 -1.817884 0.311334 22.888099 2.080659 5.225443 0.001109 185 C 30.664933 11.337256 0.922005 -0.212594 38.017130 0.45778847E+03 0.10891160E+05 9.806012 7.118522 -0.032964 1.950663 0.999504 30.348053 87.469715 0.620227 0.415094 -1.066151 0.027096 -0.006393 -0.007606 0.028861 0.037104 -0.003364 -0.008127 0.006144 0.121805 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20.337699 20.984507 16.433235 0.120417 40.896707 0.41765035E+03 0.96680201E+04 10.441282 6.858072 -0.181267 1.946544 0.999025 26.453171 74.128541 0.626555 0.422301 -1.066280 -0.008687 -0.005638 0.000842 0.010390 0.007021 -0.011008 -0.029515 -0.035160 -0.006809 -0.026302 -0.015757 0.042059 14.941356 9.141703 6.095320 0.607241 19.476756 -6.290033 16.205610 0.000121 300 C 21.132553 22.039490 16.852328 -0.247868 40.247592 0.48287720E+03 0.11669771E+05 10.164971 7.315197 -0.094557 1.922485 0.999586 31.543026 92.338146 0.609865 0.415572 -1.063335 0.003185 0.002618 0.005383 0.006780 -0.008563 0.007756 -0.017245 0.008137 0.067800 -0.023874 -0.008139 0.032013 13.066928 9.794943 6.941329 1.762917 18.207722 -1.450717 11.198118 -0.000095 301 C 24.074392 6.241841 5.922383 0.015833 40.330110 0.41168958E+03 0.94666706E+04 10.165424 6.690242 0.004383 2.008300 0.999232 26.616036 73.593011 0.653332 0.407704 -1.079014 -0.020192 0.031099 -0.036716 0.052182 -0.000084 -0.009961 0.008955 -0.009037 -0.037811 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28.221711 29.404049 13.463662 -0.238472 40.060118 0.50251262E+03 0.12280594E+05 10.231993 7.536563 -0.139268 1.906580 0.999084 31.759833 93.858872 0.591293 0.423868 -1.056829 -0.013241 0.025076 0.034400 0.044581 0.014554 0.024434 -0.011906 0.017295 -0.006607 -0.034163 0.004683 0.029480 12.705392 13.660071 -2.186738 -3.305486 8.177190 5.745891 16.278915 -0.001168 327 C 29.441856 29.014569 12.915249 0.254177 36.944130 0.36638293E+03 0.82085412E+04 9.742173 6.445781 0.005095 2.017542 0.999463 25.007476 68.954680 0.642877 0.425253 -1.064362 -0.000346 -0.017259 -0.045301 0.048478 0.008225 0.020246 0.035777 -0.003228 0.083105 -0.034013 -0.021308 0.055321 13.616495 12.735751 0.312418 1.817642 8.495785 7.169192 19.617948 0.001111 328 C 30.664933 29.219470 13.566639 -0.212593 38.017258 0.45779240E+03 0.10891239E+05 9.805949 7.118501 -0.032955 1.950665 0.999504 30.347873 87.468143 0.620237 0.415088 -1.066158 0.027097 0.009302 0.003492 0.028862 -0.009202 -0.036112 -0.026430 -0.045613 -0.033466 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0.11669975E+05 10.165136 7.315292 -0.094565 1.922482 0.999586 31.543234 92.339630 0.609854 0.415578 -1.063329 0.003557 0.005732 -0.000674 0.006779 0.008622 0.016620 0.021898 -0.000353 -0.000927 -0.023868 -0.008139 0.032007 13.067176 7.304496 2.537999 2.047790 13.555951 -5.696063 18.341080 -0.000093 389 C 34.730127 26.120563 3.910736 0.015832 40.327823 0.41166817E+03 0.94660428E+04 10.164999 6.690042 0.004406 2.008307 0.999232 26.615777 73.591460 0.653346 0.407701 -1.079018 0.010905 0.029609 0.041560 0.052181 -0.007377 -0.010788 -0.009971 0.013226 0.007764 -0.019799 0.004900 0.014899 14.250849 12.534694 1.653193 1.034121 6.953864 5.106260 23.263990 0.012703 390 C 35.915661 26.489723 4.496509 -0.139917 36.949196 0.43703142E+03 0.10311310E+05 9.734834 7.039488 -0.122818 1.930097 0.999427 29.778885 86.397691 0.610526 0.425207 -1.056270 -0.020085 -0.003914 -0.001333 0.020506 -0.018005 -0.022754 -0.023991 -0.011456 -0.058419 -0.047518 0.017340 0.030179 12.405363 12.890410 2.577155 4.526148 6.766946 4.300416 17.558731 0.000416 391 C 35.929740 26.880896 5.824195 0.014019 41.433577 0.42077430E+03 0.97151702E+04 10.325440 6.750609 0.036181 2.018618 0.999216 26.649257 73.505246 0.653186 0.406133 -1.081540 -0.046371 -0.015127 0.004796 0.049011 -0.015363 -0.006031 0.004893 0.005253 0.034034 -0.021259 0.002832 0.018427 14.467928 21.800234 3.782459 4.815273 6.924217 3.510779 14.679331 0.012104 392 C 34.700796 26.943552 6.504323 -0.238471 40.059818 0.50250940E+03 0.12280458E+05 10.231830 7.536462 -0.139275 1.906577 0.999084 31.759642 93.857168 0.591308 0.423860 -1.056838 0.041947 0.008502 -0.012475 0.044581 -0.013324 -0.000884 0.009408 -0.033523 0.076039 -0.034175 0.004691 0.029484 12.705163 20.987450 1.894045 -1.078323 6.072454 1.846105 11.055585 -0.001165 393 C 33.530513 26.525284 5.874486 0.254178 36.944011 0.36638202E+03 0.82085132E+04 9.742146 6.445769 0.005097 2.017542 0.999463 25.007437 68.954472 0.642879 0.425252 -1.064363 -0.041796 0.007072 0.023519 0.048477 -0.000478 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2.044621 0.999587 22.507475 63.000516 0.614109 0.473424 -1.021766 -0.002173 -0.016972 -0.059699 0.062103 0.003536 -0.014110 -0.031250 -0.129461 -0.280429 -0.100331 -0.016029 0.116361 10.573833 7.325987 0.518626 1.048865 5.826847 3.724369 18.568665 -0.000531 397 C 32.149051 26.845335 7.742444 -0.058653 27.756835 0.33683088E+03 0.74334651E+04 7.972145 5.964813 0.043519 2.018068 0.999245 27.147452 75.748338 0.700670 0.396108 -1.077007 -0.017962 -0.015699 -0.072119 0.075962 -0.000241 -0.021625 0.014321 -0.031296 0.117350 -0.041387 -0.007244 0.048632 10.683910 15.662188 -1.248494 -5.350508 6.001527 0.989193 10.388016 0.000040 398 C 30.632670 26.928311 8.027427 0.120417 40.896864 0.41765171E+03 0.96680629E+04 10.441318 6.858090 -0.181274 1.946542 0.999025 26.453218 74.128800 0.626553 0.422302 -1.066279 0.003942 0.001654 -0.009470 0.010390 -0.008581 -0.022041 -0.000049 0.048183 -0.050749 -0.026302 -0.015757 0.042058 14.941419 23.226350 -1.225518 -4.569423 6.328591 3.338238 15.269317 0.000120 399 C 30.365763 27.370286 9.313444 -0.247869 40.248153 0.48288325E+03 0.11669978E+05 10.165139 7.315292 -0.094565 1.922483 0.999586 31.543235 92.339637 0.609854 0.415578 -1.063329 0.002883 0.002443 0.005629 0.006779 0.003405 0.016219 -0.006374 0.038892 -0.040510 -0.023868 -0.008139 0.032007 13.067182 14.902702 -1.610149 -4.283959 6.631004 4.448172 17.667840 -0.000094 400 C 17.442789 11.493048 14.740099 0.015833 40.330117 0.41168987E+03 0.94666788E+04 10.165426 6.690245 0.004383 2.008300 0.999232 26.616038 73.593019 0.653331 0.407704 -1.079014 0.016836 -0.045629 -0.018908 0.052182 0.001298 -0.004654 -0.004938 0.027471 0.031482 -0.019798 0.004897 0.014901 14.251612 13.013779 -7.604451 -5.512035 17.484557 1.552750 12.256500 0.012703 401 C 17.707936 10.286337 15.338804 -0.139917 36.949858 0.43703785E+03 0.10311525E+05 9.735029 7.039588 -0.122822 1.930096 0.999427 29.779110 86.399304 0.610514 0.425213 -1.056264 0.001167 0.014832 -0.014111 0.020505 0.024696 0.007435 -0.001480 0.052222 0.067957 -0.047510 0.017348 0.030163 12.405675 9.907234 -6.598953 -1.962290 18.357324 -0.852072 8.952466 0.000413 402 C 18.566143 9.391549 14.723336 0.014019 41.435519 0.42078987E+03 0.97156594E+04 10.325898 6.750820 0.036160 2.018612 0.999216 26.649657 73.507832 0.653161 0.406143 -1.081528 0.012647 0.034596 -0.032331 0.049011 -0.011173 -0.003071 0.008124 0.014388 0.042102 -0.021256 0.002827 0.018429 14.468754 8.784705 -4.949899 -1.359216 21.347098 -6.190333 13.274458 0.012107 403 C 19.085291 9.738694 13.463662 -0.238474 40.063068 0.50254872E+03 0.12281748E+05 10.232686 7.536960 -0.139291 1.906572 0.999084 31.760566 93.863378 0.591260 0.423883 -1.056816 -0.015100 -0.024006 0.034398 0.044582 -0.014780 -0.001921 0.027111 0.016545 -0.006594 -0.034156 0.004660 0.029497 12.706453 7.654656 -1.280921 -3.323507 14.184470 -5.736253 16.280232 -0.001167 404 C 18.812519 10.990110 12.915249 0.254179 36.945782 0.36639130E+03 0.82088025E+04 9.742594 6.445912 0.005099 2.017544 0.999463 25.007690 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15.350778 0.577039 25.014211 0.27083771E+03 0.57058649E+04 8.002899 5.847458 -0.036298 2.044606 0.999587 22.507677 63.001671 0.614098 0.473431 -1.021760 -0.038948 0.040710 0.026125 0.062103 0.095216 0.050715 0.016686 0.006117 -0.007415 -0.100329 -0.016025 0.116354 10.574177 10.810399 -6.239808 -3.730063 12.469553 2.607924 8.442578 -0.000532 408 C 20.152918 10.693767 11.013764 -0.058653 27.761399 0.33688647E+03 0.74349835E+04 7.973568 5.965743 0.043532 2.018073 0.999245 27.147596 75.749728 0.700540 0.396166 -1.076970 -0.049820 0.054834 0.016774 0.075962 -0.010352 -0.028774 0.032102 0.018995 -0.010605 -0.041380 -0.007255 0.048636 10.686482 7.994647 0.148537 -4.364768 6.945556 -2.056378 17.119243 0.000039 409 C 20.337699 11.379591 9.641534 0.120417 40.896525 0.41764324E+03 0.96678622E+04 10.441413 6.858095 -0.181276 1.946542 0.999025 26.453441 74.130525 0.626539 0.422311 -1.066268 -0.008686 0.001086 0.005596 0.010390 0.008032 -0.010293 -0.016362 0.002040 0.104809 -0.026297 -0.015766 0.042062 14.941763 9.142233 -2.604481 -5.544926 12.615582 -3.863627 23.067474 0.000120 410 C 21.132553 10.632805 8.786584 -0.247870 40.249119 0.48288884E+03 0.11670201E+05 10.165452 7.315394 -0.094569 1.922481 0.999586 31.543688 92.342714 0.609839 0.415585 -1.063320 0.003185 -0.005946 -0.000674 0.006779 -0.004475 0.010644 -0.025351 -0.014785 -0.000914 -0.023861 -0.008161 0.032022 13.067819 9.795712 -3.976410 -5.957142 11.066098 1.074870 18.341647 -0.000092 411 C 23.930673 12.393932 23.323124 0.015832 40.327937 0.41166950E+03 0.94660834E+04 10.165031 6.690065 0.004406 2.008307 0.999232 26.615803 73.591626 0.653343 0.407702 -1.079016 -0.010906 0.049053 0.014063 0.052181 0.012627 0.003355 -0.011054 0.010164 -0.001421 -0.019795 0.004897 0.014898 14.250868 12.534846 -1.526122 -1.213957 24.661141 -1.154229 5.556618 0.012705 412 C 22.745139 13.069256 23.475913 -0.139916 36.948119 0.43701650E+03 0.10310876E+05 9.734570 7.039296 -0.122802 1.930103 0.999427 29.778715 86.397012 0.610543 0.425199 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0.36638266E+03 0.82085334E+04 9.742165 6.445778 0.005110 2.017547 0.999463 25.007451 68.954598 0.642878 0.425253 -1.064363 0.041796 0.024531 -0.001172 0.048477 0.037421 -0.012725 -0.008510 -0.007201 -0.090858 -0.034012 -0.021308 0.055320 13.616454 18.775687 5.304944 -1.957574 16.848230 -0.770699 5.225445 0.001110 416 C 25.150818 12.979845 23.026166 -0.212594 38.017465 0.45779251E+03 0.10891282E+05 9.806062 7.118544 -0.032965 1.950663 0.999504 30.348224 87.470346 0.620227 0.415093 -1.066151 0.008011 -0.026662 0.007604 0.028860 -0.021219 0.008713 0.001150 0.061193 0.121809 -0.057676 0.014514 0.043162 12.422892 12.241524 3.688417 -1.605214 19.591491 -0.763110 5.435662 -0.000876 417 C 21.419991 15.167707 23.639240 0.609909 23.179385 0.24792451E+03 0.51121010E+04 7.621677 5.613796 -0.010128 2.065648 0.999554 21.798465 60.484882 0.623162 0.476678 -1.019394 -0.045803 0.033288 0.007916 0.057172 0.025083 0.015167 -0.015948 -0.056252 0.360053 -0.099500 -0.022932 0.122432 9.891383 15.423354 -4.647485 -1.061576 9.640008 0.580379 4.610787 -0.000522 418 C 24.018665 10.896974 23.392573 0.577041 25.013610 0.27083319E+03 0.57057335E+04 8.002687 5.847362 -0.036257 2.044621 0.999587 22.507472 63.000446 0.614111 0.473423 -1.021767 0.002172 -0.061943 0.003899 0.062103 0.012120 -0.008042 0.040102 0.072355 0.325017 -0.100330 -0.016031 0.116361 10.573775 7.325961 -1.161776 -0.139336 19.493691 -1.107626 4.901672 -0.000536 419 C 26.511749 16.248091 22.729209 -0.058653 27.756666 0.33682908E+03 0.74334058E+04 7.972063 5.964761 0.043529 2.018071 0.999245 27.147317 75.747539 0.700680 0.396103 -1.077012 0.017962 -0.073227 0.009238 0.075962 0.020462 -0.006984 -0.002384 -0.078544 -0.024391 -0.041386 -0.007243 0.048629 10.683774 15.661985 5.460552 -0.606400 10.522216 -0.609165 5.867121 0.000041 420 C 28.028130 16.544434 22.712445 0.120417 40.896610 0.41764992E+03 0.96680028E+04 10.441249 6.858059 -0.181274 1.946542 0.999025 26.453148 74.128322 0.626557 0.422300 -1.066281 -0.003942 -0.008377 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0.048217 -0.010144 -0.104226 -0.076595 -0.081914 0.015910 0.066003 9.862390 7.444154 0.712575 2.922192 6.624568 2.523715 15.518448 0.046846 535 O 38.257987 27.141340 5.879755 -0.480273 28.714025 0.41051629E+03 0.92559607E+04 7.499193 6.266242 0.325551 2.167636 0.999195 26.081732 67.125910 0.757356 0.358687 -1.135432 -0.017276 -0.007072 0.011727 0.022045 -0.009160 -0.007435 -0.060339 -0.074723 -0.149591 -0.077842 -0.011040 0.088882 8.842959 14.620547 1.152282 1.765385 5.645412 0.508688 6.262917 0.039040 536 O 37.141086 27.783474 7.701732 -0.592493 34.937657 0.55984192E+03 0.13573916E+05 8.495854 7.263040 0.439339 2.161108 0.999114 28.619786 75.165775 0.714930 0.353348 -1.145313 -0.005423 -0.026157 -0.013505 0.029933 0.011633 0.021355 0.015367 -0.062460 0.164153 -0.063640 0.000027 0.063613 9.989624 11.570391 2.170609 4.256070 7.072168 2.322713 11.326312 0.081371 537 O 32.228244 26.542218 6.439663 -0.185071 30.259486 0.30906441E+03 0.64491320E+04 7.875417 5.353686 0.415342 2.259251 0.999396 22.168017 53.734680 0.844045 0.347767 -1.151692 0.099892 0.045832 0.141023 0.178792 -0.008728 -0.099590 0.042594 0.142545 0.254426 -0.123666 -0.042152 0.165818 11.399335 16.055266 -1.447530 -8.487281 4.757401 1.814099 13.385337 0.000529 538 O 15.993867 12.041706 16.507474 -0.564908 33.629717 0.54724655E+03 0.13193688E+05 8.286714 7.186609 0.363213 2.142364 0.998962 28.277911 74.065959 0.717838 0.353913 -1.144819 0.005767 -0.018901 -0.026986 0.033448 0.036101 -0.035203 0.003052 0.008807 0.080282 -0.058201 0.005272 0.052929 9.646492 10.297404 -2.795058 -3.961265 8.719603 2.265275 9.922469 0.089220 539 O 16.040502 13.447391 14.735070 -0.502919 32.303207 0.46626893E+03 0.10854336E+05 8.157385 6.695896 0.173656 2.102591 0.998976 27.057227 70.784054 0.729671 0.360589 -1.133803 0.003356 -0.021434 0.008205 0.023195 0.016565 0.056244 0.019717 -0.019776 -0.144288 -0.081912 0.015914 0.065998 9.862604 10.174702 -5.250328 -1.294156 12.599893 1.376611 6.813215 0.046847 540 O 18.461140 7.847515 16.483047 -0.480275 28.714491 0.41052265E+03 0.92561439E+04 7.499301 6.266303 0.325509 2.167620 0.999195 26.081869 67.126496 0.757349 0.358688 -1.135430 0.013656 0.009159 -0.014681 0.022043 0.060035 0.041497 -0.005298 0.080962 -0.023530 -0.077838 -0.011032 0.088870 8.843140 5.577551 -0.824276 0.367792 10.942331 -4.561333 10.009538 0.039039 541 O 19.578042 7.205380 14.661070 -0.592496 34.939119 0.55986708E+03 0.13574697E+05 8.496167 7.263254 0.439283 2.161088 0.999114 28.620096 75.167398 0.714911 0.353353 -1.145308 0.004072 0.026933 0.012403 0.029930 -0.029952 -0.008044 0.036982 -0.001315 -0.143601 -0.063634 0.000015 0.063620 9.990090 7.718666 -3.552604 0.209368 14.965355 -1.829738 7.286250 0.081370 542 O 19.264207 11.464260 11.655575 -0.185071 30.261391 0.30907808E+03 0.64495062E+04 7.875855 5.353848 0.415347 2.259254 0.999396 22.168169 53.735895 0.844020 0.347772 -1.151684 0.088684 -0.154706 0.012948 0.178791 -0.043956 -0.124499 0.004463 0.034697 0.233171 -0.123671 -0.042149 0.165820 11.400309 8.799417 -0.295856 -7.673851 5.846961 -1.137052 19.554549 0.000530 543 O 22.804386 10.358475 23.658398 -0.564908 33.629658 0.54724749E+03 0.13193700E+05 8.286660 7.186591 0.363217 2.142366 0.998962 28.277858 74.065486 0.717844 0.353910 -1.144822 0.011121 0.028652 0.013193 0.033446 0.046601 -0.027774 0.007249 0.020694 0.007893 -0.058196 0.005271 0.052925 9.646372 7.385734 2.015096 -0.559898 15.244279 -1.071006 6.309102 0.089221 544 O 25.063120 10.283797 23.548476 -0.502919 32.303866 0.46628214E+03 0.10854720E+05 8.157504 6.696011 0.173639 2.102586 0.998976 27.057330 70.784569 0.729662 0.360591 -1.133801 -0.019075 0.012358 0.004626 0.023194 -0.047207 0.011151 0.020521 -0.017485 0.183620 -0.081919 0.015919 0.066000 9.862703 7.444337 -2.992689 0.302257 16.117081 -0.832240 6.026689 0.046847 545 O 20.402813 14.590599 23.629181 -0.480275 28.714611 0.41052632E+03 0.92562369E+04 7.499282 6.266312 0.325499 2.167617 0.999195 26.081859 67.126264 0.757353 0.358686 -1.135433 0.017275 0.008699 -0.010577 0.022045 0.010059 0.006156 -0.011678 0.062898 0.263252 -0.077837 -0.011038 0.088875 8.843065 14.620740 -2.048565 -0.497916 6.514124 0.201586 5.394330 0.039040 546 O 21.519714 16.522420 23.627266 -0.592494 34.939357 0.55987443E+03 0.13574906E+05 8.496170 7.263289 0.439286 2.161091 0.999114 28.620059 75.167140 0.714912 0.353352 -1.145310 0.005422 -0.021451 -0.020159 0.029932 -0.024021 -0.003856 -0.004029 -0.117323 -0.000430 -0.063645 0.000023 0.063622 9.990022 11.570921 -4.736452 -0.627827 12.314019 0.469641 6.085127 0.081371 547 O 26.432556 14.918779 22.877688 -0.185071 30.259325 0.30906299E+03 0.64490931E+04 7.875379 5.353668 0.415374 2.259262 0.999397 22.167993 53.734528 0.844048 0.347766 -1.151693 -0.099892 0.148235 -0.003797 0.178792 0.096802 -0.024967 -0.029250 -0.060658 -0.355182 -0.123665 -0.042151 0.165816 11.399258 16.055174 8.484311 -1.464346 13.566794 -1.300528 4.575806 0.000529 548 O 42.666933 19.577299 5.850538 -0.564905 33.628979 0.54723404E+03 0.13193303E+05 8.286562 7.186510 0.363267 2.142384 0.998963 28.277708 74.065048 0.717846 0.353911 -1.144821 -0.005770 -0.031742 -0.008824 0.033447 0.021147 -0.045775 -0.011624 -0.032694 -0.044266 -0.058203 0.005278 0.052925 9.646257 10.297138 4.666196 1.314725 11.212311 1.383801 7.429323 0.089221 549 O 42.620298 18.374821 7.766631 -0.502918 32.302305 0.46625580E+03 0.10853937E+05 8.157168 6.695759 0.173706 2.102608 0.998976 27.056985 70.782747 0.729687 0.360584 -1.133808 -0.003358 0.000591 -0.022942 0.023194 -0.058556 0.003125 0.041113 0.040749 0.037275 -0.081913 0.015908 0.066006 9.862263 10.174313 2.970036 4.518444 8.321132 2.889098 11.091345 0.046847 550 O 40.199660 18.156205 1.904359 -0.480276 28.715642 0.41054362E+03 0.92567312E+04 7.499505 6.266478 0.325476 2.167609 0.999195 26.082029 67.127236 0.757336 0.358690 -1.135429 -0.013659 -0.010786 0.013530 0.022044 -0.059137 -0.042777 -0.013145 0.058755 -0.090106 -0.077842 -0.011028 0.088870 8.843357 5.577697 -0.071996 0.899762 7.246376 -3.254607 13.705998 0.039040 551 O 39.082758 16.224384 1.906274 -0.592494 34.938459 0.55985757E+03 0.13574391E+05 8.495994 7.263152 0.439301 2.161096 0.999114 28.619969 75.166528 0.714923 0.353349 -1.145312 -0.004074 0.020674 0.021260 0.029933 0.017562 0.025548 0.051537 0.039856 -0.020106 -0.063637 0.000027 0.063610 9.989791 7.718499 0.986813 3.419055 6.989315 0.990149 15.261558 0.081370 552 O 39.396593 14.810402 6.923416 -0.185072 30.259935 0.30906926E+03 0.64492571E+04 7.875491 5.353730 0.415331 2.259247 0.999396 22.168050 53.734818 0.844042 0.347767 -1.151692 -0.088684 -0.039361 -0.150175 0.178792 0.132027 -0.000061 -0.038620 -0.087157 -0.132407 -0.123665 -0.042152 0.165817 11.399455 8.799052 7.333101 -2.278510 17.315273 -5.191319 8.084041 0.000530 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.751639 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= 3158752 The rms potential error without charges in kcal/mol is= 3.04602 The rms potential error with partial charges in kcal/mol is= 0.86710 The RRMSE value at monopole order= 0.28467 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86716 The RRMSE value at monopole order with cloud penetration is= 0.28469 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50828 The RRMSE value at dipole order= 0.16687 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49460 The RRMSE value at dipole order with cloud penetration= 0.16238 ****************************************************** 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.