396 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.156000 0.000000 0.000000 }, { 0.000033 19.156000 0.000000 }, { 9.577991 9.577974 30.645988 }] Cu 4.788998 6.105004 15.186313 0.782920 Cu 4.789010 13.050970 15.186313 0.783131 Cu 20.472025 19.155974 30.509307 0.782924 Cu 27.417990 19.155974 30.509307 0.783129 Cu 23.945026 22.628970 15.459675 0.782919 Cu 23.945014 15.683004 15.459675 0.783140 Cu 1.316034 9.578000 0.136681 0.783138 Cu 8.261999 9.578000 0.136681 0.782927 Cu 14.366998 9.577982 21.671004 0.825682 Cu 14.367028 19.155995 6.348010 0.825678 Cu 14.367026 19.155992 8.974984 0.825734 Cu 14.366996 9.577979 24.297978 0.825709 H 21.244027 22.259256 18.828895 0.116022 H 19.949080 22.514029 20.722817 0.112516 H 19.849443 7.302250 20.116027 0.114892 H 21.159715 7.060886 18.240492 0.116837 H 17.759522 6.999585 21.066052 0.127659 H 22.797559 8.482265 13.576173 0.102589 H 22.017909 8.482264 14.936855 0.105842 H 5.566734 8.470769 16.916585 0.105823 H 7.490008 16.052712 18.828895 0.116062 H 8.784952 15.797936 20.722817 0.115861 H 8.884556 11.853716 20.116027 0.114085 H 7.574288 12.095083 18.240492 0.114452 H 10.974476 12.156380 21.066052 0.127379 H 5.936451 10.673712 13.576173 0.103576 H 6.716100 10.673711 14.936855 0.106451 H 23.167271 10.685202 16.916585 0.104614 H 7.892290 12.278993 3.505901 0.116531 H 8.147066 13.573937 5.399823 0.113921 H 12.091287 13.673549 4.793033 0.113300 H 11.849920 12.363280 2.917498 0.115218 H 11.788625 15.763468 5.743058 0.126992 H 22.849288 20.303420 28.899167 0.103248 H 22.849288 21.083068 30.259849 0.105812 H 13.259797 8.800265 1.593591 0.104031 H 1.685737 6.877001 3.505901 0.114085 H 20.586958 5.582054 5.399823 0.115380 H 16.642738 5.482443 4.793033 0.114619 H 16.884108 6.792715 2.917498 0.116263 H 16.945399 3.392523 5.743058 0.127084 H 25.040730 18.008531 28.899167 0.103344 H 25.040728 17.228881 30.259849 0.105519 H 15.474233 10.355732 1.593591 0.105612 H 21.244005 6.474718 11.817093 0.116534 H 19.949061 6.219945 9.923171 0.113921 H 19.849475 21.431724 10.529961 0.113300 H 21.159745 21.673088 12.405496 0.115220 H 17.759557 21.734389 9.579936 0.126992 H 22.797576 20.251709 17.069815 0.103248 H 22.017928 20.251710 15.709133 0.105811 H 5.566757 20.263205 13.729403 0.104031 H 7.490008 12.681262 11.817093 0.114085 H 8.784956 12.936038 9.923171 0.115380 H 8.884573 16.880258 10.529961 0.114620 H 7.574301 16.638891 12.405496 0.116264 H 10.974493 16.577594 9.579936 0.127084 H 5.936461 18.060262 17.069815 0.103343 H 6.716112 18.060263 15.709133 0.105518 H 23.167286 18.048772 13.729403 0.105612 H 27.048278 16.454981 27.140087 0.116062 H 8.147052 15.160037 25.246165 0.115860 H 12.091272 15.060425 25.852955 0.114085 H 11.849907 16.370694 27.728490 0.114451 H 11.788604 12.970506 24.902930 0.127379 H 3.693290 8.430554 1.746821 0.103577 H 3.693290 7.650906 0.386139 0.106452 H 13.259793 19.933709 29.052397 0.104614 H 20.841743 21.856973 27.140087 0.116022 H 20.586972 23.151920 25.246165 0.112517 H 16.642751 23.251531 25.852955 0.114892 H 16.884113 21.941259 27.728490 0.116837 H 16.945421 25.341451 24.902930 0.127659 H 5.884740 10.725443 1.746821 0.102590 H 5.884743 11.505093 0.386139 0.105843 H 15.474224 18.378242 29.052397 0.105824 H 7.489997 6.474718 11.817093 0.116022 H 8.784944 6.219945 9.923171 0.112518 H 8.884581 21.431724 10.529961 0.114890 H 7.574309 21.673088 12.405496 0.116838 H 10.974502 21.734389 9.579936 0.127659 H 5.936465 20.251709 17.069815 0.102590 H 6.716115 20.251710 15.709133 0.105842 H 23.167290 20.263205 13.729403 0.105822 H 21.244016 12.681262 11.817093 0.116062 H 19.949072 12.936038 9.923171 0.115863 H 19.849468 16.880258 10.529961 0.114083 H 21.159736 16.638891 12.405496 0.114452 H 17.759548 16.577594 9.579936 0.127379 H 22.797573 18.060262 17.069815 0.103578 H 22.017924 18.060263 15.709133 0.106452 H 5.566753 18.048772 13.729403 0.104613 H 20.841734 16.454981 27.140087 0.116531 H 20.586958 15.160037 25.246165 0.113919 H 16.642737 15.060425 25.852955 0.113302 H 16.884104 16.370694 27.728490 0.115218 H 16.945399 12.970506 24.902930 0.126992 H 5.884736 8.430554 1.746821 0.103247 H 5.884736 7.650906 0.386139 0.105812 H 15.474227 19.933709 29.052397 0.104032 H 27.048287 21.856973 27.140087 0.114085 H 8.147066 23.151920 25.246165 0.115379 H 12.091286 23.251531 25.852955 0.114621 H 11.849916 21.941259 27.728490 0.116263 H 11.788625 25.341451 24.902930 0.127084 H 3.693294 10.725443 1.746821 0.103342 H 3.693296 11.505093 0.386139 0.105519 H 13.259791 18.378242 29.052397 0.105613 H 7.490019 22.259256 18.828895 0.116534 H 8.784963 22.514029 20.722817 0.113919 H 8.884549 7.302250 20.116027 0.113302 H 7.574279 7.060886 18.240492 0.115220 H 10.974467 6.999585 21.066052 0.126992 H 5.936448 8.482265 13.576173 0.103247 H 6.716096 8.482264 14.936855 0.105811 H 23.167267 8.470769 16.916585 0.104032 H 21.244016 16.052712 18.828895 0.114085 H 19.949068 15.797936 20.722817 0.115378 H 19.849451 11.853716 20.116027 0.114622 H 21.159723 12.095083 18.240492 0.116263 H 17.759531 12.156380 21.066052 0.127084 H 22.797563 10.673712 13.576173 0.103342 H 22.017912 10.673711 14.936855 0.105518 H 5.566738 10.685202 16.916585 0.105612 H 1.685746 12.278993 3.505901 0.116062 H 20.586972 13.573937 5.399823 0.115863 H 16.642752 13.673549 4.793033 0.114082 H 16.884117 12.363280 2.917498 0.114452 H 16.945420 15.763468 5.743058 0.127379 H 25.040734 20.303420 28.899167 0.103578 H 25.040734 21.083068 30.259849 0.106452 H 15.474231 8.800265 1.593591 0.104614 H 7.892281 6.877001 3.505901 0.116022 H 8.147052 5.582054 5.399823 0.112518 H 12.091273 5.482443 4.793033 0.114889 H 11.849911 6.792715 2.917498 0.116837 H 11.788603 3.392523 5.743058 0.127659 H 22.849284 18.008531 28.899167 0.102591 H 22.849281 17.228881 30.259849 0.105843 H 13.259800 10.355732 1.593591 0.105823 H 19.805409 23.295592 22.984491 0.117319 H 8.928618 15.016369 22.984491 0.117321 H 8.928629 13.717605 7.661497 0.118018 H 19.805391 5.438382 7.661497 0.118018 H 8.928615 5.438382 7.661497 0.117320 H 19.805406 13.717605 7.661497 0.117322 H 19.805395 15.016369 22.984491 0.118017 H 8.928633 23.295592 22.984491 0.118017 C 22.229033 24.065477 17.156850 0.588142 C 21.340194 24.212211 18.343463 -0.022567 C 20.968373 23.108824 19.089386 -0.101534 C 20.186999 23.261305 20.222675 -0.150161 C 19.756757 24.515257 20.619847 0.087432 C 20.131227 6.452873 19.862278 -0.149833 C 20.916432 6.312078 18.735731 -0.101673 C 18.933240 24.710264 21.832202 0.087189 C 17.935597 25.667297 21.837718 -0.172947 C 22.816715 8.803894 14.488810 -0.126980 C 6.505005 14.246494 17.156850 0.590657 C 7.393842 14.099758 18.343463 -0.021753 C 7.765661 15.203143 19.089386 -0.102720 C 8.547033 15.050660 20.222675 -0.153728 C 8.977274 13.796708 20.619847 0.085549 C 8.602773 12.703093 19.862278 -0.146859 C 7.817570 12.843891 18.735731 -0.099000 C 9.800790 13.601699 21.832202 0.088401 C 10.798432 12.644666 21.837718 -0.175161 C 5.917294 10.352082 14.488810 -0.128573 C 9.698509 11.293993 1.833856 0.590241 C 9.845245 12.182830 3.020469 -0.020734 C 8.741859 12.554648 3.766392 -0.103016 C 8.894341 13.336020 4.899681 -0.152792 C 10.148293 13.766263 5.296853 0.087078 C 11.241909 13.391764 4.539284 -0.146459 C 11.101112 12.606561 3.412737 -0.100582 C 10.343302 14.589779 6.509208 0.085960 C 11.300337 15.587423 6.514724 -0.171105 C 23.170916 20.284263 29.811804 -0.127681 C 19.035521 7.862004 1.833856 0.588636 C 18.888783 6.973165 3.020469 -0.020244 C 19.992168 6.601346 3.766392 -0.098463 C 19.839684 5.819972 4.899681 -0.154861 C 18.585731 5.389728 5.296853 0.086936 C 17.492116 5.764228 4.539284 -0.147428 C 17.632915 6.549434 3.412737 -0.103773 C 18.390720 4.566210 6.509208 0.086758 C 17.433685 3.568566 6.514724 -0.172942 C 24.719100 18.027686 29.811804 -0.128622 C 22.229002 4.668497 13.489138 0.590229 C 21.340165 4.521763 12.302525 -0.020684 C 20.968349 5.625150 11.556602 -0.103031 C 20.186977 5.472669 10.423313 -0.152789 C 19.756731 4.218717 10.026141 0.087077 C 20.131261 22.281101 10.783710 -0.146456 C 20.916465 22.421896 11.910257 -0.100618 C 18.933215 4.023710 8.813786 0.085960 C 17.935569 3.066677 8.808270 -0.171106 C 22.816732 19.930080 16.157178 -0.127681 C 6.505008 14.487480 13.489138 0.588637 C 7.393848 14.634216 12.302525 -0.020244 C 7.765665 13.530831 11.556602 -0.098463 C 8.547039 13.683314 10.423313 -0.154861 C 8.977285 14.937266 10.026141 0.086936 C 8.602787 16.030881 10.783710 -0.147428 C 7.817581 15.890083 11.910257 -0.103773 C 9.800803 15.132275 8.813786 0.086759 C 10.798449 16.089308 8.808270 -0.172943 C 5.917307 18.381892 16.157178 -0.128622 C 9.698497 17.439981 28.812132 0.590657 C 9.845232 16.551144 27.625519 -0.021753 C 8.741846 16.179326 26.879596 -0.102720 C 8.894327 15.397954 25.746307 -0.153728 C 10.148279 14.967711 25.349135 0.085548 C 11.241895 15.342210 26.106704 -0.146858 C 11.101099 16.127413 27.233251 -0.099000 C 10.343286 14.144195 24.136780 0.088401 C 11.300319 13.146551 24.131264 -0.175161 C 4.014920 8.449711 0.834184 -0.128573 C 19.035521 20.871970 28.812132 0.588143 C 18.888788 21.760809 27.625519 -0.022567 C 19.992175 22.132628 26.879596 -0.101534 C 19.839696 22.914002 25.746307 -0.150161 C 18.585745 23.344246 25.349135 0.087432 C 17.492128 22.969746 26.106704 -0.149833 C 17.632922 22.184540 27.233251 -0.101673 C 18.390739 24.167764 24.136780 0.087188 C 17.433707 25.165408 24.131264 -0.172947 C 5.563112 10.706288 0.834184 -0.126981 C 6.504991 4.668497 13.489138 0.588141 C 7.393830 4.521763 12.302525 -0.022565 C 7.765651 5.625150 11.556602 -0.101534 C 8.547025 5.472669 10.423313 -0.150161 C 8.977267 4.218717 10.026141 0.087429 C 8.602797 22.281101 10.783710 -0.149833 C 7.817592 22.421896 11.910257 -0.101673 C 9.800784 4.023710 8.813786 0.087191 C 10.798427 3.066677 8.808270 -0.172947 C 5.917309 19.930080 16.157178 -0.126980 C 22.229019 14.487480 13.489138 0.590656 C 21.340182 14.634216 12.302525 -0.021750 C 20.968363 13.530831 11.556602 -0.102719 C 20.186991 13.683314 10.423313 -0.153728 C 19.756750 14.937266 10.026141 0.085545 C 20.131251 16.030881 10.783710 -0.146858 C 20.916454 15.890083 11.910257 -0.098999 C 18.933234 15.132275 8.813786 0.088404 C 17.935592 16.089308 8.808270 -0.175161 C 22.816730 18.381892 16.157178 -0.128573 C 19.035515 17.439981 28.812132 0.590242 C 18.888779 16.551144 27.625519 -0.020736 C 19.992165 16.179326 26.879596 -0.103016 C 19.839683 15.397954 25.746307 -0.152791 C 18.585731 14.967711 25.349135 0.087081 C 17.492115 15.342210 26.106704 -0.146459 C 17.632912 16.127413 27.233251 -0.100583 C 18.390722 14.144195 24.136780 0.085958 C 17.433687 13.146551 24.131264 -0.171106 C 5.563108 8.449711 0.834184 -0.127681 C 9.698503 20.871970 28.812132 0.588637 C 9.845241 21.760809 27.625519 -0.020247 C 8.741856 22.132628 26.879596 -0.098463 C 8.894340 22.914002 25.746307 -0.154861 C 10.148293 23.344246 25.349135 0.086939 C 11.241908 22.969746 26.106704 -0.147428 C 11.101109 22.184540 27.233251 -0.103774 C 10.343304 24.167764 24.136780 0.086756 C 11.300339 25.165408 24.131264 -0.172943 C 4.014924 10.706288 0.834184 -0.128623 C 6.505022 24.065477 17.156850 0.590230 C 7.393859 24.212211 18.343463 -0.020687 C 7.765675 23.108824 19.089386 -0.103032 C 8.547047 23.261305 20.222675 -0.152788 C 8.977293 24.515257 20.619847 0.087080 C 8.602763 6.452873 19.862278 -0.146456 C 7.817559 6.312078 18.735731 -0.100619 C 9.800809 24.710264 21.832202 0.085957 C 10.798455 25.667297 21.837718 -0.171106 C 5.917292 8.803894 14.488810 -0.127681 C 22.229016 14.246494 17.156850 0.588638 C 21.340176 14.099758 18.343463 -0.020247 C 20.968359 15.203143 19.089386 -0.098463 C 20.186985 15.050660 20.222675 -0.154861 C 19.756739 13.796708 20.619847 0.086939 C 20.131237 12.703093 19.862278 -0.147429 C 20.916443 12.843891 18.735731 -0.103773 C 18.933221 13.601699 21.832202 0.086756 C 17.935575 12.644666 21.837718 -0.172942 C 22.816717 10.352082 14.488810 -0.128622 C 19.035527 11.293993 1.833856 0.590656 C 18.888792 12.182830 3.020469 -0.021750 C 19.992178 12.554648 3.766392 -0.102719 C 19.839697 13.336020 4.899681 -0.153728 C 18.585745 13.766263 5.296853 0.085545 C 17.492129 13.391764 4.539284 -0.146857 C 17.632925 12.606561 3.412737 -0.098999 C 18.390738 14.589779 6.509208 0.088404 C 17.433705 15.587423 6.514724 -0.175160 C 24.719104 20.284263 29.811804 -0.128574 C 9.698503 7.862004 1.833856 0.588142 C 9.845236 6.973165 3.020469 -0.022565 C 8.741849 6.601346 3.766392 -0.101534 C 8.894328 5.819972 4.899681 -0.150161 C 10.148279 5.389728 5.296853 0.087429 C 11.241896 5.764228 4.539284 -0.149833 C 11.101102 6.549434 3.412737 -0.101673 C 10.343285 4.566210 6.509208 0.087191 C 11.300317 3.568566 6.514724 -0.172947 C 23.170912 18.027686 29.811804 -0.126980 C 23.945001 8.792590 16.448315 -0.134809 C 23.945004 10.363382 16.448315 -0.134549 C 13.581620 9.577999 1.125321 -0.134809 C 15.152412 9.577999 1.125321 -0.134550 C 4.789023 19.941384 14.197673 -0.134809 C 4.789020 18.370592 14.197673 -0.134550 C 13.581612 19.155975 29.520667 -0.134549 C 15.152404 19.155975 29.520667 -0.134809 C 19.148551 23.952451 22.984491 -0.206789 C 17.196558 25.904448 22.984491 0.012436 C 16.138350 7.806625 22.984491 0.596588 C 9.585476 14.359510 22.984491 -0.206770 C 11.537469 12.407513 22.984491 0.015032 C 12.595645 11.349336 22.984491 0.597138 C 9.585489 14.374464 7.661497 -0.206216 C 11.537489 16.326461 7.661497 0.011679 C 12.595668 17.384638 7.661497 0.598097 C 19.148531 4.781523 7.661497 -0.206216 C 17.196531 2.829526 7.661497 0.011679 C 16.138385 20.927349 7.661497 0.598097 C 9.585473 4.781523 7.661497 -0.206786 C 11.537466 2.829526 7.661497 0.012434 C 12.595674 20.927349 7.661497 0.596589 C 19.148548 14.374464 7.661497 -0.206767 C 17.196555 16.326461 7.661497 0.015030 C 16.138379 17.384638 7.661497 0.597140 C 19.148535 14.359510 22.984491 -0.206220 C 17.196535 12.407513 22.984491 0.011681 C 16.138356 11.349336 22.984491 0.598095 C 9.585493 23.952451 22.984491 -0.206220 C 11.537493 25.904448 22.984491 0.011681 C 12.595639 7.806625 22.984491 0.598096 N 4.789002 8.290704 15.135441 -0.058335 N 4.789006 10.865270 15.135441 -0.058840 N 22.657724 19.155974 30.458435 -0.058335 N 25.232291 19.155974 30.458435 -0.058839 N 23.945022 20.443270 15.510547 -0.058335 N 23.945018 17.868704 15.510547 -0.058841 N 3.501733 9.578000 0.187553 -0.058839 N 6.076300 9.578000 0.187553 -0.058335 O 22.577641 5.964207 16.578254 -0.537398 O 22.589738 22.907688 16.842422 -0.526274 O 15.742014 8.214649 21.864687 -0.535427 O 6.156364 13.191765 16.578254 -0.539043 O 6.144300 15.404283 16.842422 -0.526872 O 12.991983 10.941314 21.864687 -0.535604 O 10.753238 10.945354 1.255260 -0.538334 O 8.540720 10.933286 1.519428 -0.527831 O 13.003693 17.780977 6.541693 -0.536157 O 17.980792 8.210644 1.255260 -0.538529 O 1.037310 8.222712 1.519428 -0.526574 O 15.730362 20.531012 6.541693 -0.536290 O 22.577672 22.769767 14.067734 -0.538329 O 22.589712 5.826286 13.803566 -0.527828 O 15.742046 20.519325 8.781301 -0.536167 O 6.156370 15.542209 14.067734 -0.538530 O 6.144298 13.329691 13.803566 -0.526573 O 12.992006 17.792660 8.781301 -0.536301 O 10.753227 17.788620 29.390728 -0.539044 O 27.696709 17.800688 29.126560 -0.526871 O 13.003666 10.952997 24.104295 -0.535610 O 17.980790 20.523330 29.390728 -0.537400 O 20.193308 20.511262 29.126560 -0.526276 O 15.730327 8.202962 24.104295 -0.535433 O 6.156383 22.769767 14.067734 -0.537398 O 6.144286 5.826286 13.803566 -0.526275 O 12.992010 20.519325 8.781301 -0.535428 O 22.577660 15.542209 14.067734 -0.539045 O 22.589724 13.329691 13.803566 -0.526871 O 15.742041 17.792660 8.781301 -0.535605 O 17.980786 17.788620 29.390728 -0.538334 O 20.193304 17.800688 29.126560 -0.527829 O 15.730331 10.952997 24.104295 -0.536173 O 10.753232 20.523330 29.390728 -0.538529 O 27.696714 20.511262 29.126560 -0.526573 O 13.003662 8.202962 24.104295 -0.536306 O 6.156352 5.964207 16.578254 -0.538329 O 6.144312 22.907688 16.842422 -0.527827 O 12.991978 8.214649 21.864687 -0.536166 O 22.577654 13.191765 16.578254 -0.538529 O 22.589726 15.404283 16.842422 -0.526574 O 15.742018 10.941314 21.864687 -0.536299 O 17.980797 10.945354 1.255260 -0.539044 O 1.037315 10.933286 1.519428 -0.526872 O 15.730358 17.780977 6.541693 -0.535594 O 10.753234 8.210644 1.255260 -0.537399 O 8.540716 8.222712 1.519428 -0.526277 O 13.003697 20.531012 6.541693 -0.535418 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 4.788998 6.105004 15.186313 0.782920 68.248777 0.11590469E+04 0.32367610E+05 14.342217 11.708879 1.375638 2.352135 0.994049 41.827084 103.247347 0.494465 0.443569 -1.126870 -0.000687 0.069114 -0.004036 0.069235 0.001578 -0.000675 0.025574 0.356354 0.365195 -0.240854 0.117268 0.123586 18.935398 16.359388 0.000321 0.001976 18.593665 2.077833 21.853141 -0.683317 2 Cu 4.789010 13.050970 15.186313 0.783131 68.244105 0.11590521E+04 0.32369599E+05 14.345104 11.711839 1.363320 2.349024 0.993861 41.821693 103.255828 0.494189 0.443791 -1.126666 -0.000171 -0.068760 -0.004178 0.068887 -0.000291 -0.000888 -0.024831 0.355658 0.367375 -0.240756 0.116502 0.124254 18.938116 16.361485 -0.000136 -0.001591 18.597769 -2.077370 21.855093 0.682784 3 Cu 20.472025 19.155974 30.509307 0.782924 68.248915 0.11590495E+04 0.32367685E+05 14.342191 11.708855 1.375703 2.352153 0.994049 41.827176 103.247419 0.494468 0.443566 -1.126872 0.069121 -0.000687 -0.004036 0.069242 0.001578 0.025575 -0.000675 -0.356371 0.365212 -0.240865 0.117274 0.123592 18.935366 18.593622 0.000314 2.077837 16.359364 0.001975 21.853113 -0.683334 4 Cu 27.417990 19.155974 30.509307 0.783129 68.244047 0.11590504E+04 0.32369550E+05 14.345123 11.711852 1.363292 2.349016 0.993861 41.821644 103.255809 0.494187 0.443793 -1.126664 -0.068757 -0.000171 -0.004177 0.068884 -0.000290 -0.024830 -0.000888 -0.355654 0.367371 -0.240753 0.116501 0.124253 18.938144 18.597814 -0.000139 -2.077387 16.361501 -0.001585 21.855116 0.682778 5 Cu 23.945026 22.628970 15.459675 0.782919 68.248763 0.11590466E+04 0.32367606E+05 14.342233 11.708893 1.375629 2.352132 0.994049 41.827070 103.247389 0.494464 0.443570 -1.126869 0.000687 -0.069114 0.004036 0.069235 0.001578 -0.000675 0.025574 0.356355 0.365195 -0.240855 0.117268 0.123586 18.935420 16.359404 0.000323 0.001975 18.593689 2.077843 21.853166 0.683023 6 Cu 23.945014 15.683004 15.459675 0.783140 68.243874 0.11590477E+04 0.32369425E+05 14.345019 11.711772 1.363354 2.349036 0.993861 41.821612 103.255341 0.494194 0.443788 -1.126668 0.000171 0.068759 0.004177 0.068886 -0.000291 -0.000888 -0.024830 0.355656 0.367375 -0.240755 0.116501 0.124254 18.937999 16.361392 -0.000136 -0.001591 18.597642 -2.077362 21.854962 -0.683079 7 Cu 1.316034 9.578000 0.136681 0.783138 68.243773 0.11590452E+04 0.32369350E+05 14.345040 11.711788 1.363321 2.349026 0.993861 41.821539 103.255281 0.494191 0.443790 -1.126667 0.068756 0.000171 0.004177 0.068883 -0.000290 -0.024830 -0.000888 -0.355649 0.367366 -0.240750 0.116499 0.124251 18.938027 18.597691 -0.000140 -2.077361 16.361408 -0.001585 21.854981 -0.683105 8 Cu 8.261999 9.578000 0.136681 0.782927 68.248803 0.11590472E+04 0.32367599E+05 14.342167 11.708836 1.375704 2.352154 0.994049 41.827126 103.247226 0.494469 0.443565 -1.126872 -0.069120 0.000687 0.004037 0.069241 0.001578 0.025575 -0.000675 -0.356365 0.365206 -0.240862 0.117272 0.123590 18.935333 18.593585 0.000313 2.077825 16.359338 0.001975 21.853076 0.683008 9 Cu 14.366998 9.577982 21.671004 0.825682 54.792374 0.80557564E+03 0.20761400E+05 12.704112 9.900244 0.865293 2.205798 0.995395 40.665077 99.854495 0.520882 0.456265 -1.107058 -0.001400 -0.001534 -0.133768 0.133784 0.000631 -0.000033 0.000029 -0.001743 -0.381358 -0.127119 0.062484 0.064636 17.214337 22.793617 0.001372 0.000307 21.142624 -0.000263 7.706771 0.016548 10 Cu 14.367028 19.155995 6.348010 0.825678 54.792500 0.80557715E+03 0.20761456E+05 12.704165 9.900279 0.865296 2.205800 0.995396 40.664983 99.854433 0.520878 0.456267 -1.107056 -0.001534 -0.001400 -0.133778 0.133794 0.000631 0.000029 -0.000033 0.001743 -0.381363 -0.127121 0.062485 0.064637 17.214411 21.142722 0.001377 -0.000265 22.793715 0.000308 7.706795 0.012046 11 Cu 14.367026 19.155992 8.974984 0.825734 54.787849 0.80550114E+03 0.20758932E+05 12.703238 9.899633 0.865450 2.205859 0.995396 40.664281 99.850163 0.520911 0.456250 -1.107070 0.001400 0.001534 0.133770 0.133786 0.000631 -0.000033 0.000029 -0.001743 -0.381144 -0.127048 0.062448 0.064600 17.213031 22.791829 0.001370 0.000307 21.140987 -0.000264 7.706278 0.013427 12 Cu 14.366996 9.577979 24.297978 0.825709 54.790731 0.80554677E+03 0.20760441E+05 12.703777 9.899995 0.865365 2.205826 0.995396 40.664811 99.852867 0.520895 0.456258 -1.107064 0.001534 0.001400 0.133764 0.133780 0.000631 0.000028 -0.000033 0.001743 -0.381255 -0.127085 0.062467 0.064618 17.213860 21.142031 0.001381 -0.000264 22.792970 0.000308 7.706579 0.016246 13 H 21.244027 22.259256 18.828895 0.116022 1.109297 0.77743644E+01 0.74470657E+02 1.657160 1.543532 -0.912280 2.445784 0.998881 3.234161 8.449102 0.556401 1.149206 -0.741045 0.009809 -0.036453 -0.009910 0.039029 -0.001323 -0.006439 -0.001782 -0.028140 -0.016900 -0.015602 -0.001449 0.017052 1.735383 1.484895 -0.292198 -0.286072 2.094143 0.323137 1.627110 0.000241 14 H 19.949080 22.514029 20.722817 0.112516 1.170740 0.84396306E+01 0.82218037E+02 1.700626 1.597769 -0.862650 2.466393 0.999141 3.225897 8.397757 0.554277 1.134321 -0.746194 -0.009033 -0.031300 0.017926 0.037183 -0.001325 -0.011542 -0.002863 -0.025764 -0.007408 -0.019696 0.005080 0.014616 1.753351 1.463399 0.157741 -0.308134 1.922887 -0.330991 1.873767 -0.000075 15 H 19.849443 7.302250 20.116027 0.114892 1.104757 0.78375967E+01 0.75067881E+02 1.640611 1.541715 -0.875055 2.461145 0.999130 3.203579 8.310492 0.562313 1.137251 -0.744575 -0.009729 0.034646 0.007139 0.036687 -0.002777 -0.009954 -0.002156 -0.025139 -0.008316 -0.018167 0.003822 0.014345 1.699739 1.526547 -0.252311 -0.295878 2.021867 0.216778 1.550801 0.000090 16 H 21.159715 7.060886 18.240492 0.116837 1.090898 0.75752152E+01 0.72142555E+02 1.641015 1.524551 -0.910280 2.445404 0.998971 3.233654 8.441897 0.558971 1.150589 -0.740322 0.007616 0.030965 -0.019348 0.037299 -0.001225 -0.005649 -0.004298 -0.026905 -0.014260 -0.014737 -0.001954 0.016691 1.726399 1.491824 0.220398 -0.363161 1.908886 -0.395423 1.778486 -0.000200 17 H 17.759522 6.999585 21.066052 0.127659 1.169609 0.87333148E+01 0.86727990E+02 1.764987 1.675247 -1.168316 2.332242 0.996498 3.396790 9.243773 0.511819 1.205063 -0.727211 -0.010145 0.018083 -0.031348 0.037585 -0.003701 0.002133 -0.006940 -0.006863 0.031387 -0.010322 -0.003805 0.014127 1.808384 1.693018 -0.231518 -0.081587 1.718315 -0.310758 2.013818 0.000018 18 H 22.797559 8.482265 13.576173 0.102589 1.137475 0.85607839E+01 0.83886194E+02 1.683441 1.616888 -0.766848 2.501925 0.999223 3.317336 8.725471 0.545823 1.145190 -0.742729 0.002207 -0.010151 -0.030340 0.032069 -0.007460 0.003363 0.002481 0.008056 0.020225 -0.012621 0.004323 0.008298 1.745755 1.390575 0.076171 0.131640 1.762371 0.387294 2.084320 -0.000005 19 H 22.017909 8.482264 14.936855 0.105842 1.183329 0.91897067E+01 0.91500155E+02 1.725663 1.675719 -0.732284 2.522765 0.999305 3.296625 8.691171 0.536851 1.145861 -0.743910 -0.026186 -0.011116 0.017019 0.033150 -0.000456 -0.001478 -0.006569 0.014287 -0.007878 -0.011073 0.002408 0.008665 1.760305 1.942414 0.313309 -0.229116 1.762309 -0.131268 1.576193 0.000021 20 H 5.566734 8.470769 16.916585 0.105823 1.038890 0.77060626E+01 0.74131851E+02 1.627626 1.567013 -0.769061 2.503247 0.999300 3.352164 8.963535 0.532831 1.194934 -0.729118 0.025328 -0.010041 0.014534 0.030880 -0.002672 0.003973 0.003228 0.010546 0.019811 -0.010239 0.001218 0.009022 1.682371 1.741282 -0.291059 0.337869 1.694784 -0.231059 1.611046 0.000000 21 H 7.490008 16.052712 18.828895 0.116062 1.105065 0.77367013E+01 0.73998192E+02 1.650571 1.537929 -0.902603 2.450059 0.998974 3.229382 8.422161 0.558590 1.146431 -0.741711 -0.009666 0.036890 -0.009894 0.039398 -0.001574 0.006370 0.001915 -0.027563 -0.016556 -0.015385 -0.001361 0.016746 1.728171 1.479404 -0.290100 0.284147 2.084420 -0.320766 1.620688 -0.000243 22 H 8.784952 15.797936 20.722817 0.115861 1.163587 0.83779499E+01 0.81486265E+02 1.695476 1.593289 -0.874877 2.462691 0.999080 3.214143 8.366700 0.554213 1.136273 -0.745702 0.009077 0.030173 0.016959 0.035783 -0.001651 0.011545 0.003173 -0.025424 -0.007540 -0.019661 0.005090 0.014571 1.747903 1.459386 0.156871 0.306540 1.916617 0.329183 1.867706 0.000085 23 H 8.884556 11.853716 20.116027 0.114085 1.109621 0.78810175E+01 0.75600818E+02 1.646774 1.547067 -0.879963 2.458923 0.999070 3.210035 8.338278 0.560654 1.138852 -0.744188 0.009705 -0.034629 0.007673 0.036773 -0.002884 0.010092 0.002253 -0.025535 -0.008921 -0.018448 0.003780 0.014668 1.706327 1.531955 -0.254062 0.297690 2.030635 -0.218303 1.556391 -0.000073 24 H 7.574288 12.095083 18.240492 0.114452 1.099495 0.76481261E+01 0.73021429E+02 1.650785 1.532790 -0.920378 2.440248 0.998891 3.246414 8.489686 0.556890 1.151970 -0.739999 -0.007747 -0.031477 -0.019627 0.037895 -0.001452 0.005659 0.004319 -0.027634 -0.013274 -0.015085 -0.001822 0.016907 1.737231 1.500230 0.222778 0.366881 1.921548 0.399662 1.789917 0.000209 25 H 10.974476 12.156380 21.066052 0.127379 1.167403 0.87127430E+01 0.86460825E+02 1.761569 1.672328 -1.158527 2.336747 0.996654 3.395090 9.231647 0.512770 1.203703 -0.727516 0.010243 -0.018399 -0.031460 0.037858 -0.003965 -0.002333 0.006915 -0.006296 0.031873 -0.010427 -0.003843 0.014270 1.804803 1.690192 -0.230765 0.081576 1.714969 0.309389 2.009247 0.000013 26 H 5.936451 10.673712 13.576173 0.103576 1.135650 0.85463492E+01 0.83733383E+02 1.683962 1.617423 -0.774467 2.499257 0.999127 3.314164 8.724687 0.544616 1.147883 -0.742080 -0.001269 0.010654 -0.029771 0.031645 -0.007480 -0.003115 -0.002333 0.008287 0.020491 -0.012633 0.004430 0.008203 1.746306 1.391072 0.076192 -0.131678 1.763032 -0.387337 2.084814 0.000003 27 H 6.716100 10.673711 14.936855 0.106451 1.182720 0.91858723E+01 0.91467765E+02 1.726474 1.676543 -0.732997 2.523229 0.999293 3.295167 8.692360 0.536066 1.147467 -0.743525 0.025804 0.011183 0.016877 0.032798 -0.000455 0.001526 0.006292 0.014628 -0.007453 -0.010906 0.002129 0.008777 1.761143 1.943143 0.313377 0.229074 1.763322 0.131288 1.576966 -0.000014 28 H 23.167271 10.685202 16.916585 0.104614 1.041885 0.77329661E+01 0.74444298E+02 1.629608 1.568804 -0.763834 2.504649 0.999329 3.357474 8.976555 0.533087 1.193500 -0.729447 -0.026174 0.009980 0.014783 0.031673 -0.002709 -0.004104 -0.003541 0.010591 0.020332 -0.010511 0.001211 0.009299 1.684489 1.743482 -0.291640 -0.338555 1.696975 0.231540 1.613011 0.000003 29 H 7.892290 12.278993 3.505901 0.116531 1.110386 0.77848456E+01 0.74611874E+02 1.659785 1.545765 -0.920809 2.442641 0.998806 3.235852 8.461646 0.555239 1.150982 -0.740603 -0.036137 -0.010340 -0.010220 0.038952 0.001172 -0.002128 0.006360 0.028320 -0.017009 -0.015599 -0.001606 0.017205 1.738314 2.097892 0.292959 0.323980 1.487209 0.286903 1.629840 0.000240 30 H 8.147066 13.573937 5.399823 0.113921 1.168584 0.84222315E+01 0.82023715E+02 1.700351 1.597553 -0.871270 2.463146 0.999028 3.221430 8.390705 0.553451 1.136357 -0.745700 -0.031209 0.009037 0.017564 0.036935 0.001611 -0.002780 0.011488 0.025417 -0.007543 -0.019561 0.005135 0.014426 1.753074 1.922483 -0.157662 -0.330798 1.463208 0.308093 1.873532 -0.000085 31 H 12.091287 13.673549 4.793033 0.113300 1.111141 0.78929636E+01 0.75728883E+02 1.646586 1.546884 -0.876404 2.459885 0.999135 3.213377 8.342228 0.561537 1.136859 -0.744664 0.034978 0.009846 0.007738 0.037153 0.003057 -0.002304 0.010134 0.025596 -0.008571 -0.018550 0.003873 0.014677 1.706144 2.030384 0.254020 0.218277 1.531828 0.297706 1.556220 0.000078 32 H 11.849920 12.363280 2.917498 0.115218 1.098945 0.76444404E+01 0.72985793E+02 1.651047 1.533025 -0.958403 2.422706 0.998681 3.245692 8.490944 0.556454 1.152880 -0.739769 0.032019 -0.007756 -0.019376 0.038220 0.001591 -0.004153 0.005603 0.026976 -0.013996 -0.014782 -0.001858 0.016640 1.737545 1.921855 -0.222789 -0.399695 1.500504 0.366995 1.790276 -0.000206 33 H 11.788625 15.763468 5.743058 0.126992 1.176310 0.87956465E+01 0.87506899E+02 1.771878 1.681296 -1.175526 2.328759 0.996470 3.407200 9.282135 0.510834 1.205179 -0.727156 0.018398 0.010694 -0.031309 0.037856 0.004042 -0.007009 -0.002168 0.006773 0.031912 -0.010653 -0.003694 0.014347 1.815660 1.725003 0.233096 -0.312905 1.699472 0.082061 2.022505 0.000004 34 H 22.849288 20.303420 28.899167 0.103248 1.137723 0.85638209E+01 0.83931284E+02 1.684344 1.617697 -0.777260 2.497861 0.999163 3.317331 8.728935 0.545371 1.145930 -0.742539 -0.010455 -0.001786 -0.029755 0.031588 0.007499 0.002450 -0.003101 -0.008127 0.021102 -0.012739 0.004432 0.008308 1.746724 1.763320 -0.076171 0.387654 1.391165 -0.131703 2.085685 -0.000005 35 H 22.849288 21.083068 30.259849 0.105812 1.183362 0.91904853E+01 0.91516278E+02 1.726437 1.676434 -0.736947 2.521192 0.999252 3.295666 8.691035 0.536390 1.146742 -0.743715 -0.010828 0.026000 0.016898 0.032845 0.000239 -0.006379 0.001533 -0.014503 -0.007103 -0.010924 0.002238 0.008686 1.761116 1.763157 -0.313529 -0.131422 1.943293 0.229339 1.576897 0.000019 36 H 13.259797 8.800265 1.593591 0.104031 1.042720 0.77387804E+01 0.74492093E+02 1.628200 1.567564 -0.757835 2.506707 0.999384 3.358319 8.969595 0.534391 1.190719 -0.730090 -0.010016 -0.026129 0.015037 0.031768 0.002853 0.003757 -0.003948 -0.010663 0.020440 -0.010709 0.001472 0.009236 1.682946 1.695383 0.291149 -0.231144 1.741854 -0.338000 1.611601 -0.000002 37 H 1.685737 6.877001 3.505901 0.114085 1.115642 0.78265845E+01 0.75082484E+02 1.661864 1.547421 -0.912160 2.445044 0.998881 3.244620 8.477580 0.556498 1.147297 -0.741491 0.037554 0.010364 -0.010012 0.040224 0.001291 0.001965 -0.006228 0.027933 -0.015492 -0.015378 -0.001367 0.016745 1.740638 2.101278 0.293780 -0.324907 1.488872 -0.287510 1.631764 -0.000244 38 H 20.586958 5.582054 5.399823 0.115380 1.164015 0.83829401E+01 0.81545171E+02 1.695669 1.593610 -0.871371 2.463641 0.999060 3.215648 8.370557 0.554249 1.136055 -0.745754 0.030479 -0.008875 0.017082 0.036049 0.001562 0.003080 -0.011580 0.024986 -0.008475 -0.019526 0.005058 0.014468 1.748012 1.916502 -0.156751 0.328921 1.459579 -0.306593 1.867954 0.000075 39 H 16.642738 5.482443 4.793033 0.114619 1.105186 0.78413539E+01 0.75116016E+02 1.641386 1.542376 -0.873296 2.461968 0.999099 3.204230 8.313992 0.562010 1.137681 -0.744474 -0.034499 -0.009984 0.007390 0.036667 0.002732 0.002216 -0.009849 0.025673 -0.008193 -0.018254 0.003662 0.014591 1.700577 2.022968 0.252537 -0.216980 1.527250 -0.296160 1.551513 -0.000085 40 H 16.884108 6.792715 2.917498 0.116263 1.091717 0.75827976E+01 0.72236968E+02 1.642359 1.525725 -0.912962 2.444159 0.998940 3.235360 8.449230 0.558498 1.151210 -0.740179 -0.031354 0.008281 -0.019587 0.037885 0.001662 0.004133 -0.005521 0.026820 -0.014336 -0.014656 -0.001955 0.016611 1.727907 1.910495 -0.220640 0.395833 1.493099 -0.363707 1.780128 0.000204 41 H 16.945399 3.392523 5.743058 0.127084 1.174700 0.87806979E+01 0.87321955E+02 1.770455 1.680031 -1.173158 2.330071 0.996441 3.404660 9.273611 0.510946 1.205416 -0.727113 -0.018428 -0.010357 -0.031553 0.037980 0.004120 0.006876 0.002173 0.006684 0.031209 -0.010568 -0.003522 0.014090 1.814163 1.723676 0.232789 0.312483 1.698094 -0.081920 2.020718 -0.000001 42 H 25.040730 18.008531 28.899167 0.103344 1.136630 0.85556986E+01 0.83846925E+02 1.684833 1.618241 -0.778472 2.497843 0.999144 3.315421 8.728807 0.544518 1.147789 -0.742104 0.010689 0.001824 -0.029550 0.031476 0.007494 -0.002351 0.003149 -0.008271 0.021215 -0.012762 0.004367 0.008395 1.747224 1.764106 -0.076277 -0.387601 1.391791 0.131922 2.085776 0.000004 43 H 25.040728 17.228881 30.259849 0.105519 1.180820 0.91642761E+01 0.91170206E+02 1.721903 1.672334 -0.725927 2.525136 0.999329 3.294700 8.678229 0.537988 1.144403 -0.744258 0.010525 -0.026442 0.017037 0.033169 0.000218 0.006330 -0.001491 -0.014490 -0.007563 -0.010876 0.002139 0.008737 1.756360 1.758379 -0.311979 0.130739 1.937586 -0.228174 1.573116 -0.000016 44 H 15.474233 10.355732 1.593591 0.105612 1.040596 0.77212019E+01 0.74306811E+02 1.628591 1.567874 -0.764962 2.504394 0.999341 3.354896 8.969798 0.533082 1.193902 -0.729346 0.010092 0.025356 0.014521 0.030913 0.002638 -0.003439 0.004015 -0.010941 0.020063 -0.010513 0.001323 0.009190 1.683405 1.695816 0.291343 0.231290 1.742407 0.338213 1.611992 0.000001 45 H 21.244005 6.474718 11.817093 0.116534 1.110386 0.77848433E+01 0.74611890E+02 1.659788 1.545768 -0.920821 2.442637 0.998805 3.235851 8.461662 0.555236 1.150987 -0.740602 0.010340 0.036137 0.010220 0.038951 0.001172 0.006360 -0.002128 -0.028319 -0.017008 -0.015599 -0.001606 0.017205 1.738318 1.487214 0.292961 0.286905 2.097895 0.323981 1.629844 -0.000244 46 H 19.949061 6.219945 9.923171 0.113921 1.168585 0.84222411E+01 0.82023838E+02 1.700352 1.597555 -0.871265 2.463148 0.999028 3.221430 8.390709 0.553450 1.136358 -0.745700 -0.009037 0.031210 -0.017564 0.036935 0.001611 0.011488 -0.002780 -0.025417 -0.007543 -0.019561 0.005135 0.014426 1.753076 1.463209 -0.157662 0.308092 1.922485 -0.330799 1.873533 0.000073 47 H 19.849475 21.431724 10.529961 0.113300 1.111140 0.78929415E+01 0.75728609E+02 1.646585 1.546881 -0.876399 2.459887 0.999135 3.213371 8.342206 0.561537 1.136858 -0.744664 -0.009846 -0.034978 -0.007738 0.037152 0.003057 0.010134 -0.002305 -0.025596 -0.008570 -0.018550 0.003874 0.014676 1.706143 1.531827 0.254023 0.297707 2.030384 0.218279 1.556218 -0.000088 48 H 21.159745 21.673088 12.405496 0.115220 1.098895 0.76440360E+01 0.72980946E+02 1.650996 1.532984 -0.958356 2.422732 0.998681 3.245631 8.490719 0.556462 1.152879 -0.739769 0.007756 -0.032020 0.019377 0.038221 0.001591 0.005602 -0.004153 -0.026976 -0.013997 -0.014781 -0.001859 0.016640 1.737488 1.500462 -0.222773 0.366974 1.921785 -0.399667 1.790216 0.000202 49 H 17.759557 21.734389 9.579936 0.126992 1.176312 0.87956650E+01 0.87507072E+02 1.771874 1.681292 -1.175535 2.328753 0.996470 3.407207 9.282134 0.510837 1.205172 -0.727158 -0.010694 -0.018397 0.031309 0.037856 0.004042 -0.002168 -0.007009 -0.006774 0.031914 -0.010653 -0.003694 0.014348 1.815655 1.699468 0.233095 0.082061 1.724998 -0.312904 2.022499 -0.000005 50 H 22.797576 20.251709 17.069815 0.103248 1.137724 0.85638347E+01 0.83931464E+02 1.684347 1.617699 -0.777261 2.497860 0.999163 3.317333 8.728946 0.545370 1.145931 -0.742539 0.001786 0.010455 0.029755 0.031588 0.007499 -0.003101 0.002450 0.008127 0.021102 -0.012739 0.004432 0.008308 1.746726 1.391167 -0.076171 -0.131703 1.763324 0.387656 2.085689 0.000003 51 H 22.017928 20.251710 15.709133 0.105811 1.183362 0.91904852E+01 0.91516268E+02 1.726436 1.676433 -0.736949 2.521191 0.999252 3.295667 8.691035 0.536390 1.146741 -0.743715 -0.026000 0.010828 -0.016898 0.032845 0.000239 0.001533 -0.006379 0.014503 -0.007103 -0.010924 0.002238 0.008686 1.761115 1.943292 -0.313530 0.229339 1.763158 -0.131422 1.576896 -0.000020 52 H 5.566757 20.263205 13.729403 0.104031 1.042722 0.77387910E+01 0.74492226E+02 1.628202 1.567565 -0.757837 2.506706 0.999384 3.358322 8.969607 0.534391 1.190719 -0.730090 0.026129 0.010016 -0.015037 0.031768 0.002853 -0.003948 0.003757 0.010663 0.020440 -0.010709 0.001472 0.009236 1.682948 1.741857 0.291149 -0.338002 1.695383 -0.231144 1.611603 -0.000000 53 H 7.490008 12.681262 11.817093 0.114085 1.115644 0.78265972E+01 0.75082663E+02 1.661869 1.547425 -0.912158 2.445045 0.998881 3.244621 8.477596 0.556496 1.147301 -0.741490 -0.010364 -0.037554 0.010012 0.040224 0.001291 -0.006228 0.001965 -0.027933 -0.015491 -0.015378 -0.001366 0.016745 1.740643 1.488877 0.293783 -0.287512 2.101284 -0.324908 1.631768 0.000241 54 H 8.784956 12.936038 9.923171 0.115380 1.164020 0.83829886E+01 0.81545793E+02 1.695677 1.593618 -0.871370 2.463642 0.999060 3.215652 8.370586 0.554246 1.136059 -0.745753 0.008875 -0.030480 -0.017082 0.036049 0.001562 -0.011580 0.003080 -0.024986 -0.008475 -0.019526 0.005058 0.014468 1.748021 1.459585 -0.156751 -0.306594 1.916513 0.328924 1.867963 -0.000086 55 H 8.884573 16.880258 10.529961 0.114620 1.105189 0.78413799E+01 0.75116364E+02 1.641392 1.542381 -0.873295 2.461968 0.999099 3.204234 8.314021 0.562007 1.137685 -0.744473 0.009984 0.034499 -0.007390 0.036667 0.002732 -0.009850 0.002216 -0.025673 -0.008193 -0.018254 0.003662 0.014591 1.700584 1.527257 0.252539 -0.296162 2.022976 -0.216981 1.551519 0.000076 56 H 7.574301 16.638891 12.405496 0.116264 1.091716 0.75827884E+01 0.72236855E+02 1.642357 1.525724 -0.912960 2.444160 0.998940 3.235358 8.449222 0.558498 1.151209 -0.740180 -0.008281 0.031354 0.019587 0.037885 0.001662 -0.005522 0.004133 -0.026820 -0.014336 -0.014656 -0.001955 0.016611 1.727906 1.493097 -0.220639 -0.363706 1.910494 0.395834 1.780126 -0.000207 57 H 10.974493 16.577594 9.579936 0.127084 1.174704 0.87807313E+01 0.87322343E+02 1.770455 1.680031 -1.173165 2.330067 0.996441 3.404669 9.273629 0.510947 1.205411 -0.727114 0.010357 0.018428 0.031553 0.037979 0.004120 0.002173 0.006876 -0.006684 0.031210 -0.010568 -0.003523 0.014091 1.814163 1.698096 0.232789 -0.081920 1.723675 0.312483 2.020718 -0.000001 58 H 5.936461 18.060262 17.069815 0.103343 1.136631 0.85557091E+01 0.83847058E+02 1.684834 1.618242 -0.778473 2.497842 0.999144 3.315423 8.728815 0.544518 1.147789 -0.742104 -0.001824 -0.010689 0.029550 0.031476 0.007494 0.003149 -0.002351 0.008271 0.021215 -0.012762 0.004367 0.008395 1.747226 1.391792 -0.076277 0.131921 1.764108 -0.387602 2.085778 -0.000005 59 H 6.716112 18.060263 15.709133 0.105518 1.180822 0.91642985E+01 0.91170486E+02 1.721906 1.672336 -0.725928 2.525136 0.999329 3.294703 8.678240 0.537987 1.144403 -0.744258 0.026442 -0.010525 -0.017037 0.033169 0.000218 -0.001491 0.006330 0.014490 -0.007563 -0.010876 0.002139 0.008737 1.756363 1.937588 -0.311980 -0.228175 1.758382 0.130740 1.573118 0.000015 60 H 23.167286 18.048772 13.729403 0.105612 1.040598 0.77212189E+01 0.74307026E+02 1.628593 1.567877 -0.764964 2.504393 0.999341 3.354899 8.969813 0.533081 1.193903 -0.729346 -0.025357 -0.010091 -0.014521 0.030913 0.002638 0.004015 -0.003439 0.010941 0.020063 -0.010513 0.001323 0.009190 1.683408 1.742411 0.291344 0.338214 1.695817 0.231290 1.611994 -0.000003 61 H 27.048278 16.454981 27.140087 0.116062 1.105066 0.77367038E+01 0.73998213E+02 1.650571 1.537928 -0.902606 2.450058 0.998974 3.229383 8.422160 0.558590 1.146430 -0.741712 -0.036890 0.009666 0.009894 0.039398 -0.001574 0.001915 0.006370 0.027563 -0.016557 -0.015385 -0.001362 0.016746 1.728170 2.084418 -0.290101 -0.320766 1.479405 0.284148 1.620688 0.000243 62 H 8.147052 15.160037 25.246165 0.115860 1.163585 0.83779325E+01 0.81486039E+02 1.695472 1.593286 -0.874878 2.462690 0.999080 3.214144 8.366695 0.554214 1.136271 -0.745703 -0.030173 -0.009077 -0.016959 0.035783 -0.001651 0.003172 0.011545 0.025423 -0.007540 -0.019661 0.005090 0.014571 1.747900 1.916613 0.156869 0.329183 1.459383 0.306539 1.867703 -0.000073 63 H 12.091272 15.060425 25.852955 0.114085 1.109625 0.78810623E+01 0.75601384E+02 1.646781 1.547074 -0.879965 2.458922 0.999070 3.210042 8.338314 0.560651 1.138855 -0.744187 0.034629 -0.009705 -0.007673 0.036773 -0.002884 0.002253 0.010092 0.025535 -0.008921 -0.018448 0.003780 0.014668 1.706335 2.030644 -0.254066 -0.218305 1.531963 0.297692 1.556398 0.000090 64 H 11.849907 16.370694 27.728490 0.114451 1.099498 0.76481545E+01 0.73021785E+02 1.650789 1.532794 -0.920381 2.440246 0.998891 3.246420 8.489713 0.556888 1.151973 -0.739999 0.031477 0.007747 0.019627 0.037895 -0.001452 0.004319 0.005659 0.027634 -0.013274 -0.015085 -0.001822 0.016907 1.737237 1.921554 0.222779 0.399664 1.500234 0.366883 1.789923 -0.000201 65 H 11.788604 12.970506 24.902930 0.127379 1.167406 0.87127752E+01 0.86461233E+02 1.761573 1.672331 -1.158531 2.336744 0.996654 3.395100 9.231682 0.512769 1.203703 -0.727516 0.018399 -0.010243 0.031460 0.037858 -0.003965 0.006915 -0.002333 0.006296 0.031873 -0.010426 -0.003843 0.014270 1.804806 1.714971 -0.230766 0.309390 1.690196 0.081576 2.009251 0.000017 66 H 3.693290 8.430554 1.746821 0.103577 1.135649 0.85463380E+01 0.83733231E+02 1.683960 1.617420 -0.774467 2.499257 0.999127 3.314162 8.724675 0.544617 1.147881 -0.742081 -0.010654 0.001269 0.029771 0.031645 -0.007480 -0.002333 -0.003115 -0.008287 0.020491 -0.012633 0.004430 0.008203 1.746304 1.763030 0.076191 -0.387336 1.391070 -0.131677 2.084811 -0.000006 67 H 3.693290 7.650906 0.386139 0.106452 1.182715 0.91858223E+01 0.91467114E+02 1.726466 1.676536 -0.732997 2.523229 0.999293 3.295163 8.692333 0.536068 1.147464 -0.743526 -0.011183 -0.025804 -0.016877 0.032798 -0.000455 0.006292 0.001526 -0.014628 -0.007453 -0.010906 0.002129 0.008777 1.761135 1.763314 0.313374 0.131287 1.943132 0.229073 1.576959 0.000021 68 H 13.259793 19.933709 29.052397 0.104614 1.041885 0.77329662E+01 0.74444305E+02 1.629609 1.568805 -0.763834 2.504649 0.999329 3.357474 8.976558 0.533087 1.193501 -0.729447 -0.009980 0.026174 -0.014783 0.031674 -0.002709 -0.003541 -0.004104 -0.010591 0.020332 -0.010511 0.001211 0.009299 1.684490 1.696975 -0.291640 0.231539 1.743484 -0.338556 1.613012 -0.000000 69 H 20.841743 21.856973 27.140087 0.116022 1.109295 0.77743436E+01 0.74470378E+02 1.657155 1.543528 -0.912278 2.445784 0.998881 3.234157 8.449076 0.556403 1.149202 -0.741046 0.036453 -0.009809 0.009910 0.039029 -0.001323 -0.001782 -0.006439 0.028140 -0.016900 -0.015602 -0.001449 0.017052 1.735377 2.094135 -0.292197 0.323135 1.484891 -0.286071 1.627104 -0.000241 70 H 20.586972 23.151920 25.246165 0.112517 1.170731 0.84395445E+01 0.82216931E+02 1.700611 1.597756 -0.862650 2.466394 0.999141 3.225889 8.397703 0.554282 1.134313 -0.746195 0.031300 0.009032 -0.017926 0.037183 -0.001325 -0.002863 -0.011542 0.025764 -0.007408 -0.019696 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22.797573 18.060262 17.069815 0.103578 1.135643 0.85462844E+01 0.83732596E+02 1.683956 1.617417 -0.774462 2.499261 0.999127 3.314152 8.724650 0.544617 1.147884 -0.742080 0.001269 -0.010654 0.029772 0.031646 -0.007480 -0.003115 -0.002333 0.008287 0.020491 -0.012633 0.004430 0.008203 1.746300 1.391068 0.076191 -0.131677 1.763025 -0.387334 2.084806 -0.000005 91 H 22.017924 18.060263 15.709133 0.106452 1.182718 0.91858513E+01 0.91467481E+02 1.726470 1.676539 -0.732997 2.523229 0.999293 3.295165 8.692344 0.536068 1.147465 -0.743526 -0.025804 -0.011183 -0.016877 0.032798 -0.000455 0.001526 0.006292 0.014628 -0.007453 -0.010906 0.002129 0.008777 1.761139 1.943138 0.313376 0.229073 1.763317 0.131287 1.576962 0.000015 92 H 5.566753 18.048772 13.729403 0.104613 1.041890 0.77330053E+01 0.74444774E+02 1.629613 1.568808 -0.763838 2.504646 0.999329 3.357483 8.976587 0.533086 1.193501 -0.729447 0.026174 -0.009980 -0.014782 0.031673 -0.002709 -0.004104 -0.003541 0.010591 0.020332 -0.010511 0.001211 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377 O 22.589724 13.329691 13.803566 -0.526871 38.609311 0.54288677E+03 0.13097714E+05 9.175383 7.234637 0.178113 2.102649 0.998233 27.589457 72.927729 0.702206 0.361539 -1.135666 -0.000050 0.023258 0.009499 0.025123 -0.035666 -0.028857 -0.045583 0.023722 -0.025647 -0.076222 0.033546 0.042676 11.678394 9.506085 -3.869502 4.726799 13.690655 -4.916063 11.838442 0.052544 378 O 15.742041 17.792660 8.781301 -0.535605 32.047540 0.48464234E+03 0.11365952E+05 8.061997 6.782114 0.371842 2.160268 0.999057 27.439562 71.522359 0.733806 0.355910 -1.140077 0.005220 -0.005018 -0.018675 0.020030 0.033668 -0.038727 0.038808 0.007117 -0.051641 -0.076162 0.033207 0.042956 9.590789 11.040466 -4.874260 -1.730369 10.530880 1.933387 7.201021 0.000967 379 O 17.980786 17.788620 29.390728 -0.538334 39.156999 0.56025313E+03 0.13634271E+05 9.274761 7.372408 0.157461 2.092832 0.997761 27.891863 74.238127 0.691819 0.363802 -1.133001 0.022622 -0.000710 0.001993 0.022721 -0.046216 -0.040711 -0.028467 -0.042732 0.028234 -0.082449 0.035915 0.046534 11.545688 11.633085 -2.886579 -3.998715 9.711928 5.358876 13.292051 0.048630 380 O 20.193304 17.800688 29.126560 -0.527829 38.666984 0.54383621E+03 0.13126747E+05 9.185100 7.241700 0.172276 2.100531 0.998185 27.610694 73.008066 0.701735 0.361613 -1.135573 -0.022367 0.000699 0.009837 0.024445 0.034694 0.044955 -0.030221 -0.025228 -0.024532 -0.076049 0.034933 0.041116 11.691812 13.703941 3.874212 4.921787 9.518017 4.734640 11.853477 -0.052507 381 O 15.730331 10.952997 24.104295 -0.536173 32.056095 0.48480494E+03 0.11370369E+05 8.061517 6.781695 0.376819 2.161460 0.999063 27.449667 71.543404 0.734104 0.355747 -1.140243 0.005340 0.006057 -0.018541 0.020223 -0.034920 -0.037556 -0.038422 -0.006328 -0.052453 -0.075762 0.031516 0.044246 9.590252 10.530162 4.874325 -1.933844 11.039840 -1.730929 7.200755 0.001209 382 O 10.753232 20.523330 29.390728 -0.538529 39.163985 0.56037899E+03 0.13637900E+05 9.274992 7.372549 0.159214 2.093343 0.997814 27.896026 74.247181 0.691920 0.363735 -1.133070 -0.023011 0.001374 0.001426 0.023096 -0.046456 0.041473 0.028854 -0.039642 0.029339 -0.082921 0.037165 0.045756 11.546123 11.633071 -2.886934 3.998433 9.713067 -5.359505 13.292231 -0.048709 383 O 27.696714 20.511262 29.126560 -0.526573 38.604029 0.54280711E+03 0.13095454E+05 9.175000 7.234683 0.178654 2.102721 0.998119 27.586681 72.922036 0.702112 0.361597 -1.135608 0.024052 0.000977 0.008984 0.025694 0.036482 -0.045799 0.028703 -0.023846 -0.027290 -0.076834 0.033040 0.043794 11.677293 13.689898 3.868583 -4.914932 9.505158 -4.726133 11.836822 0.052432 384 O 13.003662 8.202962 24.104295 -0.536306 32.062679 0.48490698E+03 0.11373735E+05 8.064296 6.783770 0.379419 2.162361 0.999070 27.446391 71.545609 0.733747 0.355889 -1.140091 -0.004044 -0.004740 -0.017722 0.018786 -0.034361 0.037894 0.038865 -0.006569 -0.052476 -0.076014 0.032191 0.043823 9.594009 10.535130 4.876951 1.934591 11.044050 1.731583 7.202846 0.001211 385 O 6.156352 5.964207 16.578254 -0.538329 39.156666 0.56024756E+03 0.13634099E+05 9.274706 7.372368 0.157468 2.092837 0.997761 27.891737 74.237646 0.691822 0.363802 -1.133001 0.000710 -0.022624 -0.001993 0.022723 -0.046215 -0.028466 -0.040710 0.042731 0.028233 -0.082447 0.035914 0.046533 11.545611 9.711850 -2.886548 5.358822 11.633028 -3.998689 13.291956 -0.048650 386 O 6.144312 22.907688 16.842422 -0.527827 38.666884 0.54383489E+03 0.13126708E+05 9.185086 7.241694 0.172268 2.100529 0.998185 27.610656 73.007947 0.701734 0.361613 -1.135573 -0.000700 0.022370 -0.009838 0.024447 0.034693 -0.030221 0.044954 0.025225 -0.024533 -0.076048 0.034932 0.041116 11.691786 9.518011 3.874207 4.734630 13.703900 4.921759 11.853445 0.052480 387 O 12.991978 8.214649 21.864687 -0.536166 32.055691 0.48479732E+03 0.11370145E+05 8.061450 6.781641 0.376822 2.161463 0.999063 27.449467 71.542723 0.734107 0.355747 -1.140243 -0.006053 -0.005336 0.018544 0.020223 -0.034913 -0.038420 -0.037554 0.006327 -0.052461 -0.075756 0.031515 0.044240 9.590165 11.039742 4.874270 -1.730921 10.530047 -1.933830 7.200707 0.001244 388 O 22.577654 13.191765 16.578254 -0.538529 39.163960 0.56037846E+03 0.13637884E+05 9.274989 7.372546 0.159212 2.093343 0.997814 27.896019 74.247166 0.691920 0.363735 -1.133070 -0.001373 0.023010 -0.001427 0.023095 -0.046457 0.028855 0.041474 0.039642 0.029340 -0.082922 0.037166 0.045756 11.546121 9.713055 -2.886932 -5.359499 11.633076 3.998445 13.292231 0.048688 389 O 22.589726 15.404283 16.842422 -0.526574 38.604143 0.54280922E+03 0.13095517E+05 9.175016 7.234696 0.178654 2.102720 0.998119 27.586731 72.922196 0.702111 0.361597 -1.135608 -0.000978 -0.024051 -0.008983 0.025693 0.036482 0.028703 -0.045799 0.023846 -0.027291 -0.076835 0.033041 0.043794 11.677314 9.505189 3.868594 -4.726153 13.689905 -4.914930 11.836848 -0.052456 390 O 15.742018 10.941314 21.864687 -0.536299 32.062307 0.48490001E+03 0.11373530E+05 8.064238 6.783724 0.379423 2.162364 0.999070 27.446191 71.544954 0.733749 0.355890 -1.140091 0.004736 0.004040 0.017725 0.018786 -0.034354 0.038864 0.037892 0.006568 -0.052484 -0.076008 0.032190 0.043818 9.593933 11.043974 4.876902 1.731579 10.535022 1.934577 7.202803 0.001246 391 O 17.980797 10.945354 1.255260 -0.539044 39.120696 0.55968548E+03 0.13616485E+05 9.267800 7.367727 0.159909 2.094059 0.997757 27.878415 74.182240 0.692199 0.363709 -1.133117 0.022157 0.000167 -0.002320 0.022278 0.047167 0.041300 -0.028076 -0.040883 0.029015 -0.083115 0.036493 0.046621 11.535529 11.624101 2.884118 3.994694 9.704015 5.352662 13.278470 0.048655 392 O 1.037315 10.933286 1.519428 -0.526872 38.609321 0.54288681E+03 0.13097715E+05 9.175383 7.234636 0.178114 2.102649 0.998233 27.589466 72.927745 0.702206 0.361539 -1.135666 -0.023259 0.000050 -0.009498 0.025123 -0.035666 -0.045583 -0.028857 -0.023722 -0.025647 -0.076221 0.033546 0.042675 11.678393 13.690642 -3.869509 -4.916055 9.506098 4.726806 11.838441 -0.052569 393 O 15.730358 17.780977 6.541693 -0.535594 32.047351 0.48463746E+03 0.11365816E+05 8.062005 6.782108 0.371840 2.160270 0.999057 27.439263 71.521663 0.733802 0.355913 -1.140074 0.005011 -0.005213 0.018681 0.020032 0.033654 0.038803 -0.038722 -0.007117 -0.051666 -0.076150 0.033204 0.042946 9.590817 10.530903 -4.874300 1.933397 11.040524 -1.730386 7.201023 0.000886 394 O 10.753234 8.210644 1.255260 -0.537399 39.104075 0.55933068E+03 0.13605466E+05 9.264712 7.364906 0.162231 2.094758 0.997761 27.874187 74.160396 0.692411 0.363661 -1.133173 -0.023034 -0.001823 -0.000731 0.023118 0.047261 -0.041415 0.029080 -0.041186 0.028509 -0.083744 0.036734 0.047010 11.532558 11.620263 2.884037 -3.994810 9.701302 -5.351703 13.276109 -0.048699 395 O 8.540716 8.222712 1.519428 -0.526277 38.636765 0.54332366E+03 0.13111318E+05 9.180993 7.238815 0.176249 2.101800 0.998174 27.596644 72.963017 0.701796 0.361666 -1.135529 0.024273 0.000705 -0.009101 0.025932 -0.034594 0.045572 0.029627 -0.023273 -0.026864 -0.076019 0.034429 0.041590 11.686213 13.696903 -3.872364 4.919855 9.513540 -4.732053 11.848196 0.052442 396 O 13.003697 20.531012 6.541693 -0.535418 32.057267 0.48479607E+03 0.11370612E+05 8.064265 6.783707 0.372873 2.160330 0.999079 27.441532 71.533949 0.733626 0.355964 -1.140018 -0.005280 0.004599 0.018901 0.020157 0.034482 -0.039131 0.038073 -0.006587 -0.052121 -0.076410 0.032894 0.043516 9.594014 10.535108 -4.876772 -1.934696 11.044028 1.731651 7.202907 0.000885 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.077504 The total net atomic charge of the unit cell is -0.000003 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= 1547877 The rms potential error without charges in kcal/mol is= 3.92936 The rms potential error with partial charges in kcal/mol is= 0.64230 The RRMSE value at monopole order= 0.16346 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64986 The RRMSE value at monopole order with cloud penetration is= 0.16539 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29749 The RRMSE value at dipole order= 0.07571 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28605 The RRMSE value at dipole order with cloud penetration= 0.07280 ****************************************************** 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.