648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.839000 0.000000 0.000000 }, { 0.000000 27.910000 0.000000 }, { 0.000000 0.000000 44.930000 }] Zn 11.596805 7.205804 36.689838 0.460345 Zn 8.660446 13.328979 41.070962 0.464638 Zn 11.809095 12.508983 3.594849 0.446090 Zn 2.242195 6.749196 14.224838 0.460344 Zn 5.178554 0.626021 18.605962 0.464638 Zn 2.029905 1.446017 26.059849 0.446090 Zn 4.677305 20.704196 30.705162 0.460344 Zn 1.740946 14.581021 26.324038 0.464639 Zn 4.889595 15.401017 18.870151 0.446090 Zn 9.161695 21.160804 8.240162 0.460344 Zn 12.098054 27.283979 3.859038 0.464638 Zn 8.949405 26.463983 41.335151 0.446090 Zn 2.242195 20.704196 8.240162 0.460345 Zn 5.178554 14.581021 3.859038 0.464638 Zn 2.029905 15.401017 41.335151 0.446090 Zn 11.596805 21.160804 30.705162 0.460345 Zn 8.660446 27.283979 26.324038 0.464639 Zn 11.809095 26.463983 18.870151 0.446090 Zn 9.161695 7.205804 14.224838 0.460344 Zn 12.098054 13.328979 18.605962 0.464638 Zn 8.949405 12.508983 26.059849 0.446090 Zn 4.677305 6.749196 36.689838 0.460345 Zn 1.740946 0.626021 41.070962 0.464638 Zn 4.889595 1.446017 3.594849 0.446090 H 0.637978 7.747816 37.408718 0.086546 H 1.861345 8.900499 39.039677 0.123030 H 12.233676 9.857812 40.796440 0.123224 H 11.096110 8.827933 39.098086 0.096001 H 6.587364 11.780811 39.601302 0.092839 H 4.409105 11.032823 39.857403 0.128607 H 4.555799 12.168760 43.721383 0.122434 H 6.706379 12.986523 43.343971 0.086315 H 0.643513 12.992105 2.345346 0.089287 H 1.792150 12.400413 0.435821 0.120655 H 12.204614 11.172373 43.730369 0.130236 H 11.097494 11.786393 0.759317 0.086866 H 1.098817 13.530768 29.092175 0.095360 H 0.795743 11.510084 30.188467 0.135177 H 1.058683 9.659651 26.630011 0.129178 H 1.323008 11.713827 25.632565 0.086165 H 12.445413 9.388924 34.897131 0.100547 H 13.259146 9.690352 32.735998 0.129923 H 0.107944 5.707595 32.560771 0.130571 H 13.160889 5.534553 34.730890 0.096275 H 1.801838 4.387452 25.412408 0.095761 H 1.458631 6.396972 26.504207 0.132268 H 0.509275 4.320468 29.838013 0.136520 H 0.952123 2.375141 28.660847 0.094180 H 13.201022 6.207184 14.943718 0.086546 H 11.977654 5.054501 16.574677 0.123030 H 1.605324 4.097188 18.331440 0.123224 H 2.742890 5.127067 16.633086 0.096001 H 7.251636 2.174189 17.136302 0.092839 H 9.429895 2.922177 17.392403 0.128607 H 9.283201 1.786240 21.256383 0.122434 H 7.132621 0.968477 20.878971 0.086315 H 13.195486 0.962895 24.810346 0.089287 H 12.046849 1.554587 22.900821 0.120655 H 1.634386 2.782627 21.265369 0.130235 H 2.741506 2.168607 23.224317 0.086866 H 12.740183 0.424232 6.627175 0.095360 H 13.043257 2.444916 7.723467 0.135177 H 12.780316 4.295349 4.165011 0.129178 H 12.515992 2.241173 3.167565 0.086165 H 1.393587 4.566076 12.432131 0.100547 H 0.579854 4.264648 10.270998 0.129923 H 13.731056 8.247405 10.095771 0.130571 H 0.678111 8.420447 12.265890 0.096275 H 12.037162 9.567548 2.947408 0.095761 H 12.380369 7.558028 4.039207 0.132268 H 13.329725 9.634532 7.373013 0.136520 H 12.886877 11.579859 6.195847 0.094180 H 7.557478 20.162184 29.986282 0.086546 H 8.780845 19.009501 28.355323 0.123030 H 5.314176 18.052188 26.598560 0.123224 H 4.176610 19.082067 28.296914 0.096001 H 13.506864 16.129189 27.793698 0.092839 H 11.328605 16.877177 27.537597 0.128607 H 11.475299 15.741240 23.673617 0.122434 H 13.625879 14.923477 24.051029 0.086315 H 7.563013 14.917895 20.119654 0.089287 H 8.711650 15.509587 22.029179 0.120655 H 5.285114 16.737627 23.664631 0.130236 H 4.177994 16.123607 21.705683 0.086866 H 8.018317 14.379232 38.302825 0.095360 H 7.715242 16.399916 37.206533 0.135177 H 7.978183 18.250349 40.764989 0.129178 H 8.242508 16.196173 41.762435 0.086165 H 5.525913 18.521076 32.497869 0.100547 H 6.339646 18.219648 34.659002 0.129923 H 7.027444 22.202405 34.834229 0.130571 H 6.241389 22.375447 32.664110 0.096275 H 8.721338 23.522548 41.982592 0.095761 H 8.378131 21.513028 40.890793 0.132268 H 7.428775 23.589532 37.556987 0.136520 H 7.871623 25.534859 38.734153 0.094180 H 6.281522 21.702816 7.521282 0.086546 H 5.058154 22.855499 5.890323 0.123030 H 8.524824 23.812812 4.133560 0.123224 H 9.662390 22.782933 5.831914 0.096001 H 0.332136 25.735811 5.328698 0.092839 H 2.510395 24.987823 5.072597 0.128607 H 2.363701 26.123760 1.208617 0.122434 H 0.213121 26.941523 1.586029 0.086315 H 6.275987 26.947105 42.584654 0.089287 H 5.127349 26.355413 44.494179 0.120655 H 8.553886 25.127373 1.199631 0.130236 H 9.661006 25.741393 44.170683 0.086866 H 5.820683 27.485768 15.837825 0.095360 H 6.123757 25.465084 14.741533 0.135177 H 5.860817 23.614651 18.299989 0.129178 H 5.596492 25.668827 19.297435 0.086165 H 8.313087 23.343924 10.032869 0.100547 H 7.499354 23.645352 12.194002 0.129923 H 6.811556 19.662595 12.369229 0.130571 H 7.597611 19.489553 10.199110 0.096275 H 5.117662 18.342452 19.517592 0.095761 H 5.460869 20.351972 18.425793 0.132268 H 6.410225 18.275468 15.091987 0.136520 H 5.967377 16.330141 16.269153 0.094180 H 13.201022 20.162184 7.521282 0.086546 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0.123030 H 12.233676 23.812812 26.598560 0.123224 H 11.096110 22.782933 28.296914 0.096001 H 6.587364 25.735811 27.793698 0.092839 H 4.409105 24.987823 27.537597 0.128607 H 4.555799 26.123760 23.673617 0.122434 H 6.706379 26.941523 24.051029 0.086315 H 0.643513 26.947105 20.119654 0.089287 H 1.792150 26.355413 22.029179 0.120655 H 12.204614 25.127373 23.664631 0.130236 H 11.097494 25.741393 21.705683 0.086866 H 1.098817 27.485768 38.302825 0.095360 H 0.795743 25.465084 37.206533 0.135177 H 1.058683 23.614651 40.764989 0.129178 H 1.323008 25.668827 41.762435 0.086165 H 12.445413 23.343924 32.497869 0.100547 H 13.259146 23.645352 34.659002 0.129923 H 0.107944 19.662595 34.834229 0.130571 H 13.160889 19.489553 32.664110 0.096275 H 1.801838 18.342452 41.982592 0.095761 H 1.458631 20.351972 40.890793 0.132268 H 0.509275 18.275468 37.556987 0.136520 H 0.952123 16.330141 38.734153 0.094180 H 6.281522 7.747816 14.943718 0.086546 H 5.058154 8.900499 16.574677 0.123030 H 8.524824 9.857812 18.331440 0.123224 H 9.662390 8.827933 16.633086 0.096001 H 0.332136 11.780811 17.136302 0.092839 H 2.510395 11.032823 17.392403 0.128607 H 2.363701 12.168760 21.256383 0.122434 H 0.213121 12.986523 20.878971 0.086315 H 6.275987 12.992105 24.810346 0.089287 H 5.127349 12.400413 22.900821 0.120655 H 8.553886 11.172373 21.265369 0.130236 H 9.661006 11.786393 23.224317 0.086866 H 5.820683 13.530768 6.627175 0.095360 H 6.123757 11.510084 7.723467 0.135177 H 5.860817 9.659651 4.165011 0.129178 H 5.596492 11.713827 3.167565 0.086165 H 8.313087 9.388924 12.432131 0.100547 H 7.499354 9.690352 10.270998 0.129923 H 6.811556 5.707595 10.095771 0.130571 H 7.597611 5.534553 12.265890 0.096275 H 5.117662 4.387452 2.947408 0.095761 H 5.460869 6.396972 4.039207 0.132268 H 6.410225 4.320468 7.373013 0.136520 H 5.967377 2.375141 6.195847 0.094180 H 7.557478 6.207184 37.408718 0.086546 H 8.780845 5.054501 39.039677 0.123030 H 5.314176 4.097188 40.796440 0.123224 H 4.176610 5.127067 39.098086 0.096001 H 13.506864 2.174189 39.601302 0.092839 H 11.328605 2.922177 39.857403 0.128607 H 11.475299 1.786240 43.721383 0.122434 H 13.625879 0.968477 43.343971 0.086315 H 7.563013 0.962895 2.345346 0.089287 H 8.711650 1.554587 0.435821 0.120655 H 5.285114 2.782627 43.730369 0.130236 H 4.177994 2.168607 0.759317 0.086866 H 8.018317 0.424232 29.092175 0.095360 H 7.715242 2.444916 30.188467 0.135177 H 7.978183 4.295349 26.630011 0.129178 H 8.242508 2.241173 25.632565 0.086165 H 5.525913 4.566076 34.897131 0.100547 H 6.339646 4.264648 32.735998 0.129923 H 7.027444 8.247405 32.560771 0.130571 H 6.241389 8.420447 34.730890 0.096275 H 8.721338 9.567548 25.412408 0.095761 H 8.378131 7.558028 26.504207 0.132268 H 7.428775 9.634532 29.838013 0.136520 H 7.871623 11.579859 28.660847 0.094180 C 0.174371 8.205540 38.100640 0.094768 C 0.913374 8.867007 39.084607 -0.136412 C 0.249102 9.467072 40.119794 0.064137 C 12.720809 9.439162 40.095532 -0.136928 C 12.046849 8.819560 39.089100 0.095718 C 0.977033 10.175986 41.183287 0.379126 C 2.846682 11.127717 42.009101 0.374522 C 0.950739 11.239357 43.161555 0.371468 C 6.158355 11.889660 40.441493 0.090632 C 4.868560 11.423563 40.589762 -0.131207 C 4.255492 11.535203 41.820844 0.059156 C 4.947442 12.101776 42.858727 -0.142984 C 6.234470 12.579037 42.625091 0.091936 C 0.175755 12.573455 1.630959 0.075280 C 0.858018 12.241326 0.494230 -0.149094 C 0.199282 11.674753 44.357142 0.069246 C 12.700050 11.521248 44.458235 -0.145750 C 12.042698 11.872914 0.714387 0.094317 C 1.102968 12.726960 28.584466 0.105210 C 0.914758 11.529621 29.249430 -0.150096 C 0.903687 10.393684 28.526506 0.058966 C 1.065603 10.449504 27.155692 -0.153371 C 1.237207 11.674753 26.576095 0.100376 C 0.745922 9.048422 29.195514 0.380066 C 0.264325 7.825964 31.001251 0.388022 C 0.768064 6.826786 29.062971 0.376370 C 12.740183 8.632563 34.398408 0.100179 C 13.227316 8.819560 33.117903 -0.148552 C 13.668780 7.717115 32.394081 0.048738 C 13.636951 6.480702 33.016810 -0.147902 C 13.155353 6.380226 34.297765 0.101974 C 1.556887 4.373497 26.328980 0.094196 C 1.346535 5.576418 26.970580 -0.154623 C 0.968730 5.568045 28.301407 0.055489 C 0.797126 4.359542 28.932224 -0.145279 C 1.051764 3.209650 28.220982 0.097767 C 13.664629 5.749460 15.635640 0.094768 C 12.925626 5.087993 16.619607 -0.136411 C 13.589898 4.487928 17.654794 0.064137 C 1.118191 4.515838 17.630532 -0.136928 C 1.792150 5.135440 16.624100 0.095718 C 12.861967 3.779014 18.718287 0.379126 C 10.992318 2.827283 19.544101 0.374522 C 12.888261 2.715643 20.696555 0.371468 C 7.680645 2.065340 17.976493 0.090632 C 8.970440 2.531437 18.124762 -0.131207 C 9.583508 2.419797 19.355844 0.059155 C 8.891557 1.853224 20.393727 -0.142984 C 7.604530 1.375963 20.160091 0.091936 C 13.663245 1.381545 24.095959 0.075280 C 12.980982 1.713674 22.959230 -0.149094 C 13.639718 2.280247 21.892142 0.069246 C 1.138950 2.433752 21.993235 -0.145750 C 1.796302 2.082086 23.179387 0.094317 C 12.736032 1.228040 6.119466 0.105210 C 12.924242 2.425379 6.784430 -0.150096 C 12.935313 3.561316 6.061506 0.058966 C 12.773397 3.505496 4.690692 -0.153371 C 12.601793 2.280247 4.111095 0.100375 C 13.093078 4.906578 6.730514 0.380066 C 13.574675 6.129036 8.536251 0.388023 C 13.070935 7.128214 6.597970 0.376370 C 1.098817 5.322437 11.933408 0.100179 C 0.611684 5.135440 10.652903 -0.148552 C 0.170220 6.237885 9.929081 0.048738 C 0.202049 7.474298 10.551810 -0.147902 C 0.683647 7.574774 11.832765 0.101974 C 12.282112 9.581503 3.863980 0.094195 C 12.492465 8.378582 4.505580 -0.154623 C 12.870270 8.386955 5.836407 0.055490 C 13.041874 9.595458 6.467224 -0.145279 C 12.787236 10.745350 5.755982 0.097767 C 7.093871 19.704460 29.294360 0.094768 C 7.832874 19.042993 28.310393 -0.136412 C 7.168602 18.442928 27.275206 0.064137 C 5.801309 18.470838 27.299468 -0.136928 C 5.127349 19.090440 28.305900 0.095718 C 7.896533 17.734014 26.211713 0.379126 C 9.766182 16.782283 25.385899 0.374522 C 7.870239 16.670643 24.233445 0.371468 C 13.077855 16.020340 26.953507 0.090632 C 11.788060 16.486437 26.805238 -0.131207 C 11.174992 16.374797 25.574156 0.059156 C 11.866942 15.808224 24.536273 -0.142984 C 13.153969 15.330963 24.769909 0.091936 C 7.095255 15.336545 20.834041 0.075280 C 7.777518 15.668674 21.970770 -0.149094 C 7.118782 16.235247 23.037857 0.069246 C 5.780550 16.388752 22.936765 -0.145750 C 5.123198 16.037086 21.750613 0.094317 C 8.022468 15.183040 38.810534 0.105210 C 7.834258 16.380379 38.145570 -0.150096 C 7.823187 17.516316 38.868494 0.058966 C 7.985103 17.460496 40.239308 -0.153371 C 8.156707 16.235247 40.818905 0.100376 C 7.665422 18.861578 38.199486 0.380066 C 7.183825 20.084036 36.393749 0.388022 C 7.687564 21.083214 38.332029 0.376370 C 5.820683 19.277437 32.996592 0.100179 C 6.307816 19.090440 34.277097 -0.148552 C 6.749280 20.192885 35.000919 0.048738 C 6.717451 21.429298 34.378189 -0.147902 C 6.235853 21.529774 33.097235 0.101974 C 8.476387 23.536503 41.066020 0.094196 C 8.266035 22.333582 40.424420 -0.154623 C 7.888230 22.341955 39.093593 0.055489 C 7.716626 23.550458 38.462776 -0.145279 C 7.971264 24.700350 39.174018 0.097767 C 6.745129 22.160540 6.829360 0.094768 C 6.006126 22.822007 5.845393 -0.136411 C 6.670398 23.422072 4.810206 0.064137 C 8.037691 23.394162 4.834468 -0.136928 C 8.711650 22.774560 5.840900 0.095718 C 5.942467 24.130986 3.746713 0.379126 C 4.072818 25.082717 2.920899 0.374522 C 5.968761 25.194357 1.768445 0.371468 C 0.761145 25.844660 4.488507 0.090632 C 2.050940 25.378563 4.340238 -0.131207 C 2.664007 25.490203 3.109156 0.059155 C 1.972057 26.056776 2.071273 -0.142984 C 0.685030 26.534037 2.304909 0.091936 C 6.743745 26.528455 43.299041 0.075280 C 6.061482 26.196326 44.435770 -0.149094 C 6.720218 25.629753 0.572857 0.069246 C 8.058450 25.476248 0.471765 -0.145750 C 8.715802 25.827914 44.215613 0.094317 C 5.816532 26.681960 16.345534 0.105210 C 6.004742 25.484621 15.680570 -0.150096 C 6.015813 24.348684 16.403494 0.058966 C 5.853897 24.404504 17.774308 -0.153371 C 5.682293 25.629753 18.353905 0.100376 C 6.173578 23.003422 15.734486 0.380066 C 6.655175 21.780964 13.928749 0.388023 C 6.151435 20.781786 15.867030 0.376370 C 8.018317 22.587563 10.531592 0.100179 C 7.531184 22.774560 11.812097 -0.148552 C 7.089720 21.672115 12.535919 0.048738 C 7.121549 20.435702 11.913189 -0.147902 C 7.603147 20.335226 10.632235 0.101974 C 5.362612 18.328497 18.601020 0.094196 C 5.572965 19.531418 17.959420 -0.154623 C 5.950770 19.523045 16.628593 0.055490 C 6.122374 18.314542 15.997776 -0.145279 C 5.867736 17.164650 16.709018 0.097767 C 13.664629 19.704460 6.829360 0.094768 C 12.925626 19.042993 5.845393 -0.136411 C 13.589898 18.442928 4.810206 0.064137 C 1.118191 18.470838 4.834468 -0.136928 C 1.792150 19.090440 5.840900 0.095718 C 12.861967 17.734014 3.746713 0.379126 C 10.992318 16.782283 2.920899 0.374522 C 12.888261 16.670643 1.768445 0.371468 C 7.680645 16.020340 4.488507 0.090632 C 8.970440 16.486437 4.340238 -0.131207 C 9.583508 16.374797 3.109156 0.059155 C 8.891557 15.808224 2.071273 -0.142984 C 7.604530 15.330963 2.304909 0.091936 C 13.663245 15.336545 43.299041 0.075280 C 12.980982 15.668674 44.435770 -0.149094 C 13.639718 16.235247 0.572857 0.069246 C 1.138950 16.388752 0.471765 -0.145750 C 1.796302 16.037086 44.215613 0.094317 C 12.736032 15.183040 16.345534 0.105210 C 12.924242 16.380379 15.680570 -0.150096 C 12.935313 17.516316 16.403494 0.058966 C 12.773397 17.460496 17.774308 -0.153371 C 12.601793 16.235247 18.353905 0.100376 C 13.093078 18.861578 15.734486 0.380066 C 13.574675 20.084036 13.928749 0.388023 C 13.070935 21.083214 15.867030 0.376370 C 1.098817 19.277437 10.531592 0.100179 C 0.611684 19.090440 11.812097 -0.148552 C 0.170220 20.192885 12.535919 0.048738 C 0.202049 21.429298 11.913189 -0.147902 C 0.683647 21.529774 10.632235 0.101974 C 12.282112 23.536503 18.601020 0.094195 C 12.492465 22.333582 17.959420 -0.154623 C 12.870270 22.341955 16.628593 0.055490 C 13.041874 23.550458 15.997776 -0.145279 C 12.787236 24.700350 16.709018 0.097767 C 0.174371 22.160540 29.294360 0.094768 C 0.913374 22.822007 28.310393 -0.136412 C 0.249102 23.422072 27.275206 0.064137 C 12.720809 23.394162 27.299468 -0.136928 C 12.046849 22.774560 28.305900 0.095718 C 0.977033 24.130986 26.211713 0.379126 C 2.846682 25.082717 25.385899 0.374522 C 0.950739 25.194357 24.233445 0.371468 C 6.158355 25.844660 26.953507 0.090632 C 4.868560 25.378563 26.805238 -0.131207 C 4.255492 25.490203 25.574156 0.059155 C 4.947442 26.056776 24.536273 -0.142984 C 6.234470 26.534037 24.769909 0.091936 C 0.175755 26.528455 20.834041 0.075280 C 0.858018 26.196326 21.970770 -0.149094 C 0.199282 25.629753 23.037857 0.069246 C 12.700050 25.476248 22.936765 -0.145750 C 12.042698 25.827914 21.750613 0.094317 C 1.102968 26.681960 38.810534 0.105210 C 0.914758 25.484621 38.145570 -0.150096 C 0.903687 24.348684 38.868494 0.058966 C 1.065603 24.404504 40.239308 -0.153371 C 1.237207 25.629753 40.818905 0.100376 C 0.745922 23.003422 38.199486 0.380066 C 0.264325 21.780964 36.393749 0.388022 C 0.768064 20.781786 38.332029 0.376370 C 12.740183 22.587563 32.996592 0.100179 C 13.227316 22.774560 34.277097 -0.148552 C 13.668780 21.672115 35.000919 0.048738 C 13.636951 20.435702 34.378189 -0.147902 C 13.155353 20.335226 33.097235 0.101974 C 1.556887 18.328497 41.066020 0.094195 C 1.346535 19.531418 40.424420 -0.154623 C 0.968730 19.523045 39.093593 0.055490 C 0.797126 18.314542 38.462776 -0.145279 C 1.051764 17.164650 39.174018 0.097767 C 6.745129 8.205540 15.635640 0.094768 C 6.006126 8.867007 16.619607 -0.136411 C 6.670398 9.467072 17.654794 0.064137 C 8.037691 9.439162 17.630532 -0.136928 C 8.711650 8.819560 16.624100 0.095718 C 5.942467 10.175986 18.718287 0.379126 C 4.072818 11.127717 19.544101 0.374522 C 5.968761 11.239357 20.696555 0.371468 C 0.761145 11.889660 17.976493 0.090632 C 2.050940 11.423563 18.124762 -0.131207 C 2.664007 11.535203 19.355844 0.059155 C 1.972057 12.101776 20.393727 -0.142984 C 0.685030 12.579037 20.160091 0.091936 C 6.743745 12.573455 24.095959 0.075280 C 6.061482 12.241326 22.959230 -0.149094 C 6.720218 11.674753 21.892142 0.069246 C 8.058450 11.521248 21.993235 -0.145750 C 8.715802 11.872914 23.179387 0.094317 C 5.816532 12.726960 6.119466 0.105210 C 6.004742 11.529621 6.784430 -0.150096 C 6.015813 10.393684 6.061506 0.058966 C 5.853897 10.449504 4.690692 -0.153370 C 5.682293 11.674753 4.111095 0.100375 C 6.173578 9.048422 6.730514 0.380066 C 6.655175 7.825964 8.536251 0.388023 C 6.151435 6.826786 6.597970 0.376370 C 8.018317 8.632563 11.933408 0.100179 C 7.531184 8.819560 10.652903 -0.148552 C 7.089720 7.717115 9.929081 0.048738 C 7.121549 6.480702 10.551810 -0.147902 C 7.603147 6.380226 11.832765 0.101974 C 5.362612 4.373497 3.863980 0.094196 C 5.572965 5.576418 4.505580 -0.154623 C 5.950770 5.568045 5.836407 0.055490 C 6.122374 4.359542 6.467224 -0.145279 C 5.867736 3.209650 5.755982 0.097767 C 7.093871 5.749460 38.100640 0.094768 C 7.832874 5.087993 39.084607 -0.136412 C 7.168602 4.487928 40.119794 0.064137 C 5.801309 4.515838 40.095532 -0.136928 C 5.127349 5.135440 39.089100 0.095718 C 7.896533 3.779014 41.183287 0.379126 C 9.766182 2.827283 42.009101 0.374522 C 7.870239 2.715643 43.161555 0.371468 C 13.077855 2.065340 40.441493 0.090632 C 11.788060 2.531437 40.589762 -0.131207 C 11.174992 2.419797 41.820844 0.059156 C 11.866942 1.853224 42.858727 -0.142984 C 13.153969 1.375963 42.625091 0.091936 C 7.095255 1.381545 1.630959 0.075280 C 7.777518 1.713674 0.494230 -0.149094 C 7.118782 2.280247 44.357142 0.069246 C 5.780550 2.433752 44.458235 -0.145750 C 5.123198 2.082086 0.714387 0.094317 C 8.022468 1.228040 28.584466 0.105210 C 7.834258 2.425379 29.249430 -0.150096 C 7.823187 3.561316 28.526506 0.058966 C 7.985103 3.505496 27.155692 -0.153370 C 8.156707 2.280247 26.576095 0.100376 C 7.665422 4.906578 29.195514 0.380066 C 7.183825 6.129036 31.001251 0.388023 C 7.687564 7.128214 29.062971 0.376370 C 5.820683 5.322437 34.398408 0.100179 C 6.307816 5.135440 33.117903 -0.148552 C 6.749280 6.237885 32.394081 0.048738 C 6.717451 7.474298 33.016810 -0.147902 C 6.235853 7.574774 34.297765 0.101974 C 8.476387 9.581503 26.328980 0.094196 C 8.266035 8.378582 26.970580 -0.154623 C 7.888230 8.386955 28.301407 0.055489 C 7.716626 9.595458 28.932224 -0.145279 C 7.971264 10.745350 28.220982 0.097766 I 11.471285 4.731024 37.263594 -0.464462 I 9.405953 8.481012 36.413069 -0.468939 I 9.822369 11.860634 39.378000 -0.467281 I 9.700170 13.879922 43.334536 -0.448506 I 9.303683 12.282075 3.296065 -0.466502 I 13.003678 14.335692 4.875354 -0.436687 I 2.367715 9.223976 14.798594 -0.464462 I 4.433047 5.473988 13.948069 -0.468938 I 4.016631 2.094366 16.913000 -0.467281 I 4.138830 0.075078 20.869536 -0.448506 I 4.535317 1.672925 25.761065 -0.466502 I 0.835322 27.529308 27.340354 -0.436687 I 4.551785 23.178976 30.131406 -0.464461 I 2.486453 19.428988 30.981931 -0.468938 I 2.902869 16.049366 28.017000 -0.467281 I 2.780670 14.030078 24.060464 -0.448507 I 2.384183 15.627925 19.168935 -0.466502 I 6.084178 13.574308 17.589646 -0.436687 I 9.287215 18.686024 7.666406 -0.464461 I 11.352547 22.436012 8.516931 -0.468938 I 10.936131 25.815634 5.552000 -0.467281 I 11.058330 27.834922 1.595464 -0.448506 I 11.454817 26.237075 41.633935 -0.466502 I 7.754822 0.380692 40.054646 -0.436687 I 2.367715 23.178976 7.666406 -0.464462 I 4.433047 19.428988 8.516931 -0.468938 I 4.016631 16.049366 5.552000 -0.467281 I 4.138830 14.030078 1.595464 -0.448506 I 4.535317 15.627925 41.633935 -0.466502 I 0.835322 13.574308 40.054646 -0.436687 I 11.471285 18.686024 30.131406 -0.464462 I 9.405953 22.436012 30.981931 -0.468939 I 9.822369 25.815634 28.017000 -0.467281 I 9.700170 27.834922 24.060464 -0.448506 I 9.303683 26.237075 19.168935 -0.466502 I 13.003678 0.380692 17.589646 -0.436687 I 9.287215 4.731024 14.798594 -0.464462 I 11.352547 8.481012 13.948069 -0.468938 I 10.936131 11.860634 16.913000 -0.467281 I 11.058330 13.879922 20.869536 -0.448506 I 11.454817 12.282075 25.761065 -0.466502 I 7.754822 14.335692 27.340354 -0.436687 I 4.551785 9.223976 37.263594 -0.464462 I 2.486453 5.473988 36.413069 -0.468939 I 2.902869 2.094366 39.378000 -0.467281 I 2.780670 0.075078 43.334536 -0.448506 I 2.384183 1.672925 3.296065 -0.466502 I 6.084178 27.529308 4.875354 -0.436687 N 12.686211 8.199958 38.093002 -0.167194 N 2.275132 10.393684 41.014800 -0.370538 N 2.237766 11.557531 43.095059 -0.379294 N 0.256021 10.569517 42.244983 -0.385934 N 6.830930 12.489725 41.431750 -0.171631 N 12.688979 12.322265 1.767996 -0.172306 N 1.289795 12.816272 27.256335 -0.156696 N 0.417938 9.054004 30.473772 -0.388498 N 0.430393 6.706773 30.356056 -0.392064 N 0.917526 7.982260 28.433052 -0.392755 N 12.676524 7.443597 34.953294 -0.155720 N 1.435104 3.209650 26.926549 -0.159494 N 1.152789 5.755042 15.628002 -0.167194 N 11.563868 3.561316 18.549800 -0.370537 N 11.601234 2.397469 20.630059 -0.379294 N 13.582978 3.385483 19.779983 -0.385935 N 7.008070 1.465275 18.966750 -0.171631 N 1.150021 1.632735 24.232996 -0.172306 N 12.549205 1.138728 4.791335 -0.156696 N 13.421062 4.900996 8.008772 -0.388497 N 13.408607 7.248227 7.891056 -0.392064 N 12.921474 5.972740 5.968052 -0.392755 N 1.162476 6.511403 12.488293 -0.155720 N 12.403896 10.745350 4.461549 -0.159494 N 5.766711 19.710042 29.301998 -0.167194 N 9.194632 17.516316 26.380200 -0.370538 N 9.157266 16.352469 24.299941 -0.379294 N 7.175521 17.340483 25.150017 -0.385934 N 13.750430 15.420275 25.963250 -0.171631 N 5.769479 15.587735 20.697004 -0.172306 N 8.209295 15.093728 40.138665 -0.156696 N 7.337438 18.855996 36.921228 -0.388498 N 7.349893 21.203227 37.038944 -0.392064 N 7.837026 19.927740 38.961948 -0.392755 N 5.757024 20.466403 32.441706 -0.155720 N 8.354604 24.700350 40.468451 -0.159494 N 8.072289 22.154958 6.836998 -0.167194 N 4.644368 24.348684 3.915200 -0.370538 N 4.681734 25.512531 1.834941 -0.379294 N 6.663478 24.524517 2.685017 -0.385935 N 0.088570 26.444725 3.498250 -0.171631 N 8.069521 26.277265 43.162004 -0.172306 N 5.629705 26.771272 17.673665 -0.156696 N 6.501562 23.009004 14.456227 -0.388497 N 6.489107 20.661773 14.573944 -0.392063 N 6.001974 21.937260 16.496948 -0.392755 N 8.081976 21.398597 9.976706 -0.155720 N 5.484396 17.164650 18.003451 -0.159494 N 1.152789 19.710042 6.836998 -0.167194 N 11.563868 17.516316 3.915200 -0.370538 N 11.601234 16.352469 1.834941 -0.379294 N 13.582978 17.340483 2.685017 -0.385935 N 7.008070 15.420275 3.498250 -0.171631 N 1.150021 15.587735 43.162004 -0.172306 N 12.549205 15.093728 17.673665 -0.156696 N 13.421062 18.855996 14.456227 -0.388497 N 13.408607 21.203227 14.573944 -0.392064 N 12.921474 19.927740 16.496948 -0.392755 N 1.162476 20.466403 9.976706 -0.155720 N 12.403896 24.700350 18.003451 -0.159494 N 12.686211 22.154958 29.301998 -0.167194 N 2.275132 24.348684 26.380200 -0.370538 N 2.237766 25.512531 24.299941 -0.379294 N 0.256021 24.524517 25.150017 -0.385934 N 6.830930 26.444725 25.963250 -0.171631 N 12.688979 26.277265 20.697004 -0.172306 N 1.289795 26.771272 40.138665 -0.156696 N 0.417938 23.009004 36.921228 -0.388498 N 0.430393 20.661773 37.038944 -0.392064 N 0.917526 21.937260 38.961948 -0.392755 N 12.676524 21.398597 32.441706 -0.155720 N 1.435104 17.164650 40.468451 -0.159494 N 8.072289 8.199958 15.628002 -0.167194 N 4.644368 10.393684 18.549800 -0.370537 N 4.681734 11.557531 20.630059 -0.379294 N 6.663478 10.569517 19.779983 -0.385934 N 0.088570 12.489725 18.966750 -0.171631 N 8.069521 12.322265 24.232996 -0.172306 N 5.629705 12.816272 4.791335 -0.156696 N 6.501562 9.054004 8.008772 -0.388497 N 6.489107 6.706773 7.891056 -0.392064 N 6.001974 7.982260 5.968052 -0.392755 N 8.081976 7.443597 12.488293 -0.155720 N 5.484396 3.209650 4.461549 -0.159494 N 5.766711 5.755042 38.093002 -0.167194 N 9.194632 3.561316 41.014800 -0.370538 N 9.157266 2.397469 43.095059 -0.379294 N 7.175521 3.385483 42.244983 -0.385934 N 13.750430 1.465275 41.431750 -0.171631 N 5.769479 1.632735 1.767996 -0.172306 N 8.209295 1.138728 27.256335 -0.156696 N 7.337438 4.900996 30.473772 -0.388498 N 7.349893 7.248227 30.356056 -0.392064 N 7.837026 5.972740 28.433052 -0.392755 N 5.757024 6.511403 34.953294 -0.155720 N 8.354604 10.745350 26.926549 -0.159494 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 Zn 11.596805 7.205804 36.689838 0.460345 139.366616 0.32392953E+04 0.11885509E+06 21.902019 18.551441 0.304622 1.853512 0.998362 59.508643 177.438678 0.418989 0.398415 -1.139094 -0.002882 -0.008696 0.011202 0.014471 -0.025525 -0.030521 0.002834 0.004910 -0.016324 -0.037625 -0.004802 0.042427 26.514124 25.062792 3.545426 -0.626157 20.895994 2.044718 33.583587 0.000001 2 Zn 8.660446 13.328979 41.070962 0.464638 140.540840 0.31852029E+04 0.11648640E+06 22.106393 18.448107 0.289880 1.849935 0.998324 59.515052 177.698859 0.417994 0.400680 -1.136436 0.001878 0.004501 0.014626 0.015417 -0.008969 0.014590 0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811496 32.301387 0.177503 0.341497 27.707026 -3.419670 20.426075 0.000001 3 Zn 11.809095 12.508983 3.594849 0.446090 132.783842 0.32859492E+04 0.12109485E+06 21.245680 18.693360 0.305986 1.849103 0.998575 60.155208 180.225927 0.416770 0.398791 -1.137922 -0.012809 0.014016 -0.003932 0.019390 -0.010866 0.016784 -0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423450 22.016199 -1.965299 -2.842753 26.847292 -5.507808 24.406861 0.000001 4 Zn 2.242195 6.749196 14.224838 0.460344 139.366657 0.32392968E+04 0.11885516E+06 21.902025 18.551446 0.304621 1.853511 0.998362 59.508652 177.438718 0.418989 0.398415 -1.139094 0.002882 0.008696 0.011201 0.014471 -0.025525 0.030521 -0.002835 0.004910 -0.016325 -0.037624 -0.004802 0.042426 26.514130 25.062798 3.545429 0.626147 20.896001 -2.044722 33.583590 0.000001 5 Zn 5.178554 0.626021 18.605962 0.464638 140.540871 0.31852035E+04 0.11648643E+06 22.106397 18.448109 0.289879 1.849935 0.998324 59.515058 177.698886 0.417994 0.400680 -1.136436 -0.001878 -0.004501 0.014625 0.015417 -0.008969 -0.014590 -0.016906 -0.002704 0.077937 -0.030725 -0.004109 0.034834 26.811501 32.301396 0.177506 -0.341495 27.707031 3.419671 20.426077 0.000001 6 Zn 2.029905 1.446017 26.059849 0.446090 132.783842 0.32859491E+04 0.12109485E+06 21.245679 18.693359 0.305986 1.849103 0.998575 60.155208 180.225919 0.416770 0.398791 -1.137922 0.012809 -0.014016 -0.003932 0.019390 -0.010866 -0.016785 0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423449 22.016199 -1.965300 2.842753 26.847289 5.507807 24.406860 0.000001 7 Zn 4.677305 20.704196 30.705162 0.460344 139.366634 0.32392958E+04 0.11885511E+06 21.902023 18.551444 0.304621 1.853511 0.998362 59.508646 177.438702 0.418989 0.398415 -1.139094 -0.002882 0.008696 -0.011202 0.014471 0.025525 0.030521 0.002834 0.004910 -0.016324 -0.037625 -0.004802 0.042427 26.514129 25.062797 -3.545426 0.626158 20.895997 2.044718 33.583593 0.000001 8 Zn 1.740946 14.581021 26.324038 0.464639 140.540848 0.31852028E+04 0.11648640E+06 22.106394 18.448106 0.289880 1.849935 0.998324 59.515052 177.698859 0.417994 0.400680 -1.136436 0.001878 -0.004501 -0.014626 0.015417 0.008969 -0.014590 0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811497 32.301391 -0.177505 -0.341497 27.707026 -3.419670 20.426076 0.000001 9 Zn 4.889595 15.401017 18.870151 0.446090 132.783843 0.32859492E+04 0.12109485E+06 21.245679 18.693359 0.305986 1.849103 0.998575 60.155209 180.225927 0.416770 0.398791 -1.137922 -0.012809 -0.014015 0.003932 0.019390 0.010866 -0.016784 -0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423450 22.016199 1.965298 2.842753 26.847292 -5.507809 24.406859 0.000001 10 Zn 9.161695 21.160804 8.240162 0.460344 139.366646 0.32392958E+04 0.11885511E+06 21.902024 18.551444 0.304621 1.853511 0.998362 59.508646 177.438700 0.418989 0.398415 -1.139094 0.002882 -0.008696 -0.011201 0.014471 0.025525 -0.030521 -0.002835 0.004910 -0.016325 -0.037624 -0.004802 0.042426 26.514131 25.062799 -3.545428 -0.626156 20.895999 -2.044720 33.583596 0.000001 11 Zn 12.098054 27.283979 3.859038 0.464638 140.540862 0.31852034E+04 0.11648642E+06 22.106396 18.448109 0.289879 1.849935 0.998324 59.515056 177.698882 0.417994 0.400680 -1.136436 -0.001878 0.004501 -0.014625 0.015417 0.008969 0.014590 -0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811500 32.301392 -0.177504 0.341495 27.707031 3.419670 20.426077 0.000001 12 Zn 8.949405 26.463983 41.335151 0.446090 132.783849 0.32859494E+04 0.12109486E+06 21.245681 18.693361 0.305986 1.849103 0.998575 60.155209 180.225937 0.416770 0.398791 -1.137922 0.012809 0.014016 0.003932 0.019390 0.010866 0.016785 0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423452 22.016201 1.965300 -2.842752 26.847293 5.507808 24.406862 0.000001 13 Zn 2.242195 20.704196 8.240162 0.460345 139.366654 0.32392959E+04 0.11885512E+06 21.902024 18.551443 0.304621 1.853512 0.998362 59.508649 177.438704 0.418989 0.398415 -1.139094 0.002882 0.008696 -0.011202 0.014471 -0.025525 -0.030521 0.002835 0.004910 -0.016325 -0.037624 -0.004802 0.042426 26.514131 25.062799 3.545429 -0.626155 20.895999 2.044720 33.583597 0.000001 14 Zn 5.178554 14.581021 3.859038 0.464638 140.540869 0.31852035E+04 0.11648643E+06 22.106398 18.448110 0.289879 1.849935 0.998324 59.515056 177.698890 0.417994 0.400680 -1.136436 -0.001878 -0.004501 -0.014625 0.015417 -0.008969 0.014590 0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811503 32.301397 0.177505 0.341496 27.707033 -3.419671 20.426079 0.000001 15 Zn 2.029905 15.401017 41.335151 0.446090 132.783840 0.32859491E+04 0.12109485E+06 21.245679 18.693359 0.305986 1.849103 0.998575 60.155207 180.225922 0.416770 0.398791 -1.137922 0.012809 -0.014016 0.003932 0.019390 -0.010866 0.016785 -0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423450 22.016199 -1.965299 -2.842752 26.847290 -5.507808 24.406860 0.000001 16 Zn 11.596805 21.160804 30.705162 0.460345 139.366610 0.32392949E+04 0.11885507E+06 21.902018 18.551440 0.304622 1.853512 0.998362 59.508641 177.438665 0.418989 0.398415 -1.139094 -0.002882 -0.008696 -0.011202 0.014471 -0.025525 0.030521 -0.002834 0.004910 -0.016324 -0.037625 -0.004802 0.042427 26.514123 25.062791 3.545426 0.626157 20.895992 -2.044718 33.583586 0.000001 17 Zn 8.660446 27.283979 26.324038 0.464639 140.540836 0.31852028E+04 0.11648640E+06 22.106392 18.448106 0.289880 1.849935 0.998324 59.515052 177.698854 0.417994 0.400680 -1.136436 0.001878 0.004501 -0.014626 0.015417 -0.008969 -0.014590 -0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811494 32.301385 0.177504 -0.341497 27.707024 3.419670 20.426073 0.000001 18 Zn 11.809095 26.463983 18.870151 0.446090 132.783849 0.32859495E+04 0.12109487E+06 21.245681 18.693361 0.305986 1.849103 0.998575 60.155210 180.225938 0.416770 0.398791 -1.137922 -0.012809 0.014016 0.003932 0.019390 -0.010866 -0.016785 0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423452 22.016200 -1.965299 2.842753 26.847294 5.507809 24.406862 0.000001 19 Zn 9.161695 7.205804 14.224838 0.460344 139.366648 0.32392966E+04 0.11885515E+06 21.902024 18.551446 0.304621 1.853511 0.998362 59.508650 177.438709 0.418989 0.398415 -1.139094 0.002882 -0.008696 0.011201 0.014471 0.025525 0.030521 0.002835 0.004910 -0.016324 -0.037624 -0.004802 0.042426 26.514128 25.062796 -3.545429 0.626147 20.896000 2.044722 33.583589 0.000001 20 Zn 12.098054 13.328979 18.605962 0.464638 140.540867 0.31852035E+04 0.11648643E+06 22.106397 18.448109 0.289879 1.849935 0.998324 59.515057 177.698886 0.417994 0.400680 -1.136436 -0.001878 0.004501 0.014625 0.015417 0.008969 -0.014590 0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811501 32.301393 -0.177504 -0.341496 27.707032 -3.419671 20.426078 0.000001 21 Zn 8.949405 12.508983 26.059849 0.446090 132.783838 0.32859490E+04 0.12109484E+06 21.245678 18.693359 0.305986 1.849103 0.998575 60.155207 180.225917 0.416770 0.398791 -1.137922 0.012809 0.014016 -0.003932 0.019390 0.010866 -0.016785 -0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423449 22.016198 1.965300 2.842752 26.847289 -5.507807 24.406860 0.000001 22 Zn 4.677305 6.749196 36.689838 0.460345 139.366598 0.32392947E+04 0.11885506E+06 21.902017 18.551439 0.304622 1.853512 0.998362 59.508639 177.438655 0.418989 0.398415 -1.139094 -0.002882 0.008696 0.011202 0.014471 0.025525 -0.030521 -0.002834 0.004910 -0.016324 -0.037625 -0.004802 0.042427 26.514121 25.062789 -3.545426 -0.626157 20.895991 -2.044718 33.583583 0.000001 23 Zn 1.740946 0.626021 41.070962 0.464638 140.540857 0.31852031E+04 0.11648641E+06 22.106396 18.448109 0.289879 1.849935 0.998324 59.515053 177.698873 0.417994 0.400680 -1.136436 0.001878 -0.004501 0.014626 0.015417 0.008969 0.014590 -0.016906 -0.002704 0.077936 -0.030725 -0.004109 0.034834 26.811500 32.301393 -0.177504 0.341497 27.707029 3.419670 20.426078 0.000001 24 Zn 4.889595 1.446017 3.594849 0.446090 132.783843 0.32859492E+04 0.12109485E+06 21.245680 18.693360 0.305986 1.849103 0.998575 60.155208 180.225928 0.416770 0.398791 -1.137922 -0.012809 -0.014016 -0.003932 0.019390 0.010866 0.016785 0.014082 -0.008825 0.026247 -0.019312 -0.010225 0.029537 24.423451 22.016200 1.965299 -2.842754 26.847292 5.507808 24.406861 0.000001 25 H 0.637978 7.747816 37.408718 0.086546 1.332783 0.96641009E+01 0.10089253E+03 2.091084 1.877795 -1.461401 2.166528 0.991343 4.200085 12.703396 0.428788 1.368252 -0.687305 0.025108 -0.022282 -0.030214 0.045164 0.001612 -0.000572 0.009456 0.014633 0.003974 -0.014001 0.006579 0.007422 2.259103 2.041772 -0.340566 -0.428026 2.010752 0.704800 2.724785 -0.000001 26 H 1.861345 8.900499 39.039677 0.123030 1.329477 0.10065028E+02 0.10594865E+03 2.067588 1.904657 -1.616338 2.106785 0.991568 4.126879 12.455525 0.430503 1.351605 -0.690731 0.035117 0.000832 -0.002254 0.035199 -0.005057 -0.002464 -0.000205 0.008834 -0.007875 -0.005897 -0.002555 0.008451 2.156835 2.935625 0.038623 -0.012561 1.717704 0.216530 1.817177 -0.000000 27 H 12.233676 9.857812 40.796440 0.123224 1.404581 0.10659993E+02 0.11239891E+03 2.064147 1.902882 -1.405685 2.208751 0.993693 3.809700 11.040604 0.456040 1.273791 -0.709999 -0.022869 0.016607 0.025267 0.037910 0.001051 -0.013842 0.003200 0.012639 -0.004256 -0.013048 -0.004279 0.017327 2.156438 2.087276 -0.208754 -0.286932 1.943597 0.577720 2.438441 0.000000 28 H 11.096110 8.827933 39.098086 0.096001 1.604104 0.11968536E+02 0.13056090E+03 2.308266 2.052631 -1.422944 2.195790 0.992203 4.033920 12.088867 0.425326 1.320116 -0.700138 -0.047428 0.005212 0.006798 0.048195 0.000977 -0.007991 0.004095 0.016191 0.000262 -0.010870 -0.002215 0.013084 2.481322 3.683903 0.098391 0.143553 1.855375 0.148358 1.904688 -0.000000 29 H 6.587364 11.780811 39.601302 0.092839 1.432579 0.10736651E+02 0.11419350E+03 2.149008 1.950386 -1.276797 2.260582 0.993567 3.989427 11.875749 0.433441 1.328628 -0.697738 0.014389 -0.009788 -0.044435 0.047721 0.006148 0.002786 0.004801 0.003690 0.040465 -0.013356 -0.001964 0.015319 2.261911 2.304216 0.008417 -0.711863 1.791877 0.161254 2.689640 -0.000001 30 H 4.409105 11.032823 39.857403 0.128607 1.185725 0.88088208E+01 0.90157590E+02 1.963814 1.819493 -1.518541 2.163322 0.991965 3.992578 12.087544 0.424627 1.409335 -0.679970 -0.017084 -0.012909 -0.032727 0.039110 0.000651 0.003392 0.003380 0.008055 0.048114 -0.012455 -0.004549 0.017004 2.034953 2.067076 0.325019 0.297627 1.838008 0.439595 2.199775 -0.000000 31 H 4.555799 12.168760 43.721383 0.122434 1.369439 0.10463297E+02 0.11067020E+03 2.079593 1.922222 -1.538835 2.146549 0.991960 3.998371 11.904228 0.437295 1.324249 -0.697687 -0.012934 0.003596 0.033165 0.035779 0.002849 -0.002161 0.000918 -0.007336 0.024816 -0.009097 0.000505 0.008591 2.153068 2.196626 0.057271 -0.437941 1.625629 0.080601 2.636948 -0.000000 32 H 6.706379 12.986523 43.343971 0.086315 1.499483 0.11235162E+02 0.12122629E+03 2.231271 2.004751 -1.464106 2.168162 0.991213 4.189953 12.687763 0.423171 1.341444 -0.693957 0.015292 0.018236 0.038711 0.045441 0.004883 -0.003808 0.003926 0.003182 0.041741 -0.013176 -0.001854 0.015030 2.371656 2.539062 0.470859 0.663146 1.980762 0.445207 2.595144 -0.000000 33 H 0.643513 12.992105 2.345346 0.089287 1.500118 0.11882313E+02 0.12997878E+03 2.222090 2.055911 -1.533207 2.132375 0.991260 4.276684 13.027083 0.419755 1.333948 -0.695132 0.027177 0.021831 0.028540 0.045052 0.005558 0.002052 0.002661 0.012875 -0.002900 -0.008471 -0.001288 0.009759 2.284928 2.091588 0.267035 0.418602 2.038429 0.467465 2.724767 -0.000001 34 H 1.792150 12.400413 0.435821 0.120655 1.279018 0.97699309E+01 0.10187320E+03 1.996303 1.861931 -1.608024 2.106260 0.991917 4.092123 12.211105 0.441439 1.330659 -0.694842 0.034112 0.008027 -0.002357 0.035123 0.005263 0.002943 0.000640 0.007220 -0.023465 -0.008383 -0.002365 0.010748 2.069076 2.764196 0.159515 -0.158371 1.625637 0.061307 1.817394 -0.000000 35 H 12.204614 11.172373 43.730369 0.130236 1.362490 0.10449242E+02 0.10960185E+03 2.030899 1.893896 -1.337846 2.250808 0.994493 3.685064 10.643173 0.453643 1.287238 -0.708307 -0.023527 -0.014174 -0.029831 0.040550 0.014687 0.008309 0.003258 0.013946 -0.004016 -0.015823 -0.004640 0.020463 2.082544 2.050981 0.156876 0.316096 1.748852 0.387477 2.447798 -0.000000 36 H 11.097494 11.786393 0.759317 0.086866 1.772720 0.13880893E+02 0.15722029E+03 2.461964 2.207372 -1.534194 2.131322 0.991413 4.291864 13.128007 0.410818 1.316331 -0.700278 -0.045162 -0.000663 -0.006601 0.045647 0.004827 0.006567 0.011854 0.007074 0.003067 -0.013645 -0.002155 0.015800 2.620944 3.880551 0.067082 -0.277726 1.874742 -0.045669 2.107540 -0.000000 37 H 1.098817 13.530768 29.092175 0.095360 1.590149 0.12088577E+02 0.13088330E+03 2.232346 2.021424 -1.115314 2.339284 0.996459 3.742602 10.814403 0.446299 1.267567 -0.714398 -0.006073 0.037082 0.033012 0.050017 -0.007122 -0.006583 0.004097 -0.015758 0.057391 -0.020759 -0.000766 0.021525 2.336650 1.706233 0.053064 0.031491 3.227216 0.514769 2.076502 -0.000001 38 H 0.795743 11.510084 30.188467 0.135177 1.161655 0.83880393E+01 0.81760253E+02 1.702437 1.602290 -1.089165 2.367423 0.997943 3.210878 8.417983 0.547484 1.147765 -0.742452 -0.003829 0.005661 0.037773 0.038386 -0.003041 -0.001290 0.014596 -0.010188 0.042340 -0.013615 -0.009325 0.022940 1.730717 1.341221 0.045131 -0.115104 1.586879 -0.146867 2.264050 -0.000000 39 H 1.058683 9.659651 26.630011 0.129178 1.250226 0.93674695E+01 0.94585625E+02 1.844908 1.738309 -1.098533 2.357277 0.997814 3.398204 9.297659 0.501465 1.209659 -0.727169 -0.000323 -0.027364 -0.028339 0.039395 0.001167 -0.004720 0.013792 -0.007813 0.054758 -0.015661 -0.009346 0.025007 1.864462 1.440698 0.021800 -0.019883 2.376195 0.241759 1.776493 -0.000000 40 H 1.323008 11.713827 25.632565 0.086165 1.616602 0.12378627E+02 0.13545752E+03 2.270090 2.050998 -1.368920 2.212445 0.992936 4.026902 11.879493 0.439224 1.274352 -0.710090 -0.003036 -0.007257 -0.045751 0.046422 -0.002169 0.004511 0.013809 -0.029209 0.018638 -0.019407 -0.003544 0.022951 2.385621 1.807615 0.053387 -0.251106 1.971210 -0.390903 3.378036 -0.000001 41 H 12.445413 9.388924 34.897131 0.100547 1.629579 0.12384273E+02 0.13452253E+03 2.263510 2.044378 -1.043162 2.382646 0.996794 3.628036 10.405452 0.445552 1.265561 -0.716672 -0.008987 0.044527 0.024487 0.051604 0.000320 -0.004214 0.000983 -0.045913 0.009642 -0.025193 0.003790 0.021403 2.391245 1.904777 -0.389135 -0.390229 2.611433 0.732182 2.657525 -0.000001 42 H 13.259146 9.690352 32.735998 0.129923 1.193749 0.87547830E+01 0.86204065E+02 1.728408 1.632786 -1.086366 2.363846 0.997772 3.264265 8.585539 0.544727 1.141943 -0.743817 -0.000151 0.039721 -0.009930 0.040943 -0.005420 -0.000690 0.002862 -0.035001 -0.026337 -0.013944 -0.009037 0.022981 1.750081 1.381154 0.027414 -0.107394 2.060283 -0.345617 1.808805 0.000000 43 H 0.107944 5.707595 32.560771 0.130571 1.235258 0.91937067E+01 0.92624566E+02 1.849603 1.736117 -1.095684 2.363216 0.997975 3.399929 9.366797 0.494507 1.229415 -0.722455 0.012429 -0.035597 -0.010390 0.039109 -0.003592 -0.004404 0.000157 -0.033290 -0.040077 -0.016475 -0.007243 0.023718 1.891676 1.567045 -0.246740 -0.253899 2.028244 0.363060 2.079738 0.000000 44 H 13.160889 5.534553 34.730890 0.096275 1.675896 0.12936775E+02 0.14397476E+03 2.387241 2.144598 -1.434807 2.189820 0.992171 4.085265 12.388340 0.412809 1.333206 -0.698024 0.009545 -0.046354 0.016257 0.050041 -0.012398 -0.002490 0.006625 -0.031347 0.004608 -0.020754 -0.000946 0.021699 2.516292 1.855570 0.045136 -0.113338 3.042668 -0.818971 2.650638 -0.000001 45 H 1.801838 4.387452 25.412408 0.095761 1.447250 0.10824256E+02 0.11350079E+03 2.062526 1.886557 -0.989207 2.405741 0.997126 3.562930 9.986888 0.473731 1.233029 -0.722526 0.010613 0.005762 -0.046822 0.048354 0.002461 -0.005799 -0.009214 -0.030179 0.038986 -0.022565 0.001430 0.021135 2.145228 1.621271 -0.041521 -0.310586 1.784157 0.330461 3.030256 -0.000001 46 H 1.458631 6.396972 26.504207 0.132268 1.171995 0.85855155E+01 0.84130287E+02 1.705232 1.614890 -1.137753 2.343007 0.997326 3.257087 8.547512 0.548743 1.139071 -0.744245 0.006125 0.031064 -0.024028 0.039747 0.003185 -0.006961 -0.014014 -0.009996 0.040087 -0.013525 -0.009871 0.023396 1.715840 1.347797 0.049689 -0.072935 2.195612 -0.211263 1.604110 -0.000000 47 H 0.509275 4.320468 29.838013 0.136520 1.117800 0.79900865E+01 0.76927472E+02 1.653635 1.557763 -1.093128 2.365863 0.998131 3.194703 8.319464 0.558590 1.138892 -0.744021 -0.012205 -0.009555 0.036547 0.039698 0.003681 -0.007454 -0.016091 -0.007721 0.029293 -0.013310 -0.010126 0.023436 1.683985 1.375066 -0.035515 -0.266019 1.511509 0.139878 2.165380 0.000000 48 H 0.952123 2.375141 28.660847 0.094180 1.710249 0.13428855E+02 0.15007459E+03 2.379417 2.156731 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39.089100 0.095718 29.108497 0.32519073E+03 0.71645217E+04 8.434862 6.099976 0.089339 2.051925 0.999464 26.118457 74.526970 0.647900 0.429091 -1.048206 0.034242 -0.006864 -0.031120 0.046777 -0.009229 -0.020008 -0.038312 -0.041940 -0.044745 -0.050338 -0.000510 0.050848 10.367624 12.054607 1.128878 1.686777 7.686149 4.705186 11.362117 -0.000011 222 C 0.977033 10.175986 41.183287 0.379126 34.648444 0.31903756E+03 0.69882198E+04 9.792654 6.239045 -0.361936 1.921006 0.998727 24.151738 68.482812 0.611161 0.457536 -1.032589 0.007454 0.020449 0.014228 0.026003 -0.034079 0.013149 -0.057034 -0.096826 -0.047018 -0.053620 -0.043609 0.097229 13.986023 13.820667 4.596822 4.218890 11.145210 8.005480 16.992191 -0.000014 223 C 2.846682 11.127717 42.009101 0.374522 34.666579 0.32706441E+03 0.72143690E+04 9.801720 6.328370 -0.379699 1.912345 0.998737 24.423234 69.674709 0.604727 0.459179 -1.030851 -0.029545 -0.003440 -0.000061 0.029744 -0.026572 0.020425 -0.056894 -0.088945 -0.016968 -0.050895 -0.041030 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0.79399593E+04 8.606522 6.431587 -0.040276 2.002350 0.999044 26.994787 78.691983 0.616882 0.440430 -1.038244 -0.001942 -0.002560 -0.045955 0.046067 -0.033346 0.009667 -0.008143 -0.072838 0.000015 -0.050133 -0.001637 0.051770 10.313040 14.814807 3.555568 -0.904868 6.349258 0.842053 9.775054 -0.000016 230 C 0.175755 12.573455 1.630959 0.075280 27.561798 0.35208334E+03 0.79320460E+04 8.182365 6.402177 -0.009492 2.010856 0.998776 27.074416 78.749083 0.622766 0.436557 -1.041141 -0.051588 -0.005383 -0.012941 0.053458 -0.001412 0.019645 -0.025104 -0.029407 -0.070713 -0.042103 0.003121 0.038982 9.313413 10.424115 0.820204 -2.405989 5.686742 1.877287 11.829383 -0.000013 231 C 0.858018 12.241326 0.494230 -0.149094 34.595928 0.44739187E+03 0.10680055E+05 9.490615 7.214013 -0.164766 1.927035 0.998654 30.120224 89.596702 0.588198 0.436211 -1.043424 -0.012521 0.002331 -0.011092 0.016889 -0.009325 0.007106 -0.028694 -0.061556 -0.088251 -0.039769 -0.017142 0.056910 11.170026 11.330475 0.223233 -2.967685 6.540867 3.247054 15.638735 0.000011 232 C 0.199282 11.674753 44.357142 0.069246 37.176792 0.38803099E+03 0.88489547E+04 9.895463 6.641405 -0.060666 2.005634 0.999250 26.035529 73.229039 0.630080 0.426270 -1.060152 -0.007947 0.017001 0.012568 0.022587 -0.001751 0.012465 -0.022982 -0.046843 -0.035104 -0.030930 -0.009442 0.040372 13.274607 14.040017 -1.082912 -6.105344 7.132304 4.709605 18.651502 -0.000007 233 C 12.700050 11.521248 44.458235 -0.145750 34.415150 0.43434542E+03 0.10264601E+05 9.362838 7.039881 -0.080430 1.952550 0.999417 29.713695 87.175499 0.605721 0.427885 -1.051280 -0.001972 0.014575 0.003196 0.015051 0.007062 0.015912 -0.016628 -0.059170 -0.051532 -0.038656 -0.004238 0.042894 11.165207 13.537196 -0.294278 -4.170295 5.929069 2.448140 14.029357 0.000010 234 C 12.042698 11.872914 0.714387 0.094317 27.014816 0.33155685E+03 0.73480135E+04 8.009760 6.150231 0.100620 2.049961 0.999502 26.475238 76.029669 0.646008 0.427815 -1.047881 0.033351 0.031863 0.010571 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0.055490 38.279759 0.40084168E+03 0.91685306E+04 9.963085 6.670310 -0.088857 1.986472 0.999210 26.200417 72.578311 0.643323 0.416246 -1.071956 -0.003863 0.023703 0.013896 0.027746 -0.001492 0.007976 -0.001735 0.030415 -0.030213 -0.012752 -0.009569 0.022321 13.416703 5.772765 -1.961898 -2.444603 20.417063 7.235772 14.060280 -0.000016 395 C 13.041874 23.550458 15.997776 -0.145279 33.109395 0.40670704E+03 0.93782285E+04 8.946623 6.694661 0.183668 2.039109 0.999752 28.531692 80.519878 0.642777 0.413244 -1.069124 -0.000999 0.001722 0.002915 0.003529 0.009164 0.008266 -0.024035 0.052391 0.003743 -0.042752 0.014549 0.028202 10.683871 5.228234 -1.233435 -1.774212 16.239303 4.054043 10.584077 0.000019 396 C 12.787236 24.700350 16.709018 0.097767 27.613505 0.32490301E+03 0.71478970E+04 8.082997 6.066571 0.142082 2.066523 0.999641 26.074418 74.052958 0.655417 0.424780 -1.052134 -0.015113 -0.018287 0.040872 0.047259 0.004215 0.010686 -0.025662 0.080193 0.016764 -0.054672 0.013924 0.040748 9.447568 4.727820 -0.947912 -1.698293 13.346807 2.905311 10.268077 -0.000020 397 C 0.174371 22.160540 29.294360 0.094768 29.854557 0.34595110E+03 0.77472020E+04 8.673394 6.364837 0.017181 2.028714 0.998561 26.470523 76.357458 0.622852 0.439128 -1.041296 -0.039579 0.004170 -0.023469 0.046203 -0.008311 0.014329 0.028422 -0.041128 -0.024472 -0.037579 -0.003478 0.041057 10.655170 11.761429 0.896746 -1.557473 7.887446 -5.080635 12.316635 -0.000012 398 C 0.913374 22.822007 28.310393 -0.136412 37.634620 0.44574207E+03 0.10619003E+05 10.033925 7.186957 -0.151155 1.935787 0.998552 29.793046 88.211353 0.591655 0.434548 -1.045586 -0.011681 0.005448 0.002751 0.013179 -0.012373 -0.004564 0.039233 -0.051982 -0.047244 -0.037579 -0.020140 0.057719 12.702326 12.534932 1.491568 -1.989539 10.265970 -7.211674 15.306077 0.000011 399 C 0.249102 23.422072 27.275206 0.064137 39.981146 0.38580230E+03 0.87739900E+04 10.353421 6.595474 -0.058052 2.006744 0.999167 25.918806 72.490396 0.636965 0.422823 -1.063696 -0.011900 0.000203 0.017793 0.021407 -0.003732 0.003095 0.029042 -0.040029 -0.018756 -0.026342 -0.014693 0.041035 14.769744 14.785703 3.821619 -4.987859 11.783168 -8.947460 17.740360 -0.000008 400 C 12.720809 23.394162 27.299468 -0.136928 36.140231 0.42131422E+03 0.98855396E+04 9.700014 6.943410 -0.088083 1.954791 0.999348 29.390606 86.045102 0.608333 0.429112 -1.050057 0.009909 0.010067 0.014391 0.020165 -0.003463 0.019811 0.041069 -0.055081 -0.022865 -0.048108 -0.009967 0.058075 12.175760 14.519633 2.584960 -3.758214 8.946754 -5.589596 13.060893 0.000010 401 C 12.046849 22.774560 28.305900 0.095718 29.108496 0.32519071E+03 0.71645211E+04 8.434862 6.099976 0.089339 2.051924 0.999464 26.118456 74.526967 0.647900 0.429091 -1.048206 0.034242 -0.006864 0.031120 0.046777 -0.009229 0.020008 0.038312 -0.041940 -0.044745 -0.050338 -0.000510 0.050848 10.367624 12.054607 1.128878 -1.686777 7.686149 -4.705186 11.362117 -0.000011 402 C 0.977033 24.130986 26.211713 0.379126 34.648442 0.31903755E+03 0.69882196E+04 9.792654 6.239045 -0.361937 1.921006 0.998727 24.151738 68.482813 0.611161 0.457536 -1.032589 0.007454 0.020449 -0.014228 0.026003 -0.034079 -0.013149 0.057034 -0.096826 -0.047018 -0.053620 -0.043609 0.097229 13.986022 13.820667 4.596822 -4.218891 11.145209 -8.005479 16.992190 -0.000015 403 C 2.846682 25.082717 25.385899 0.374522 34.666577 0.32706440E+03 0.72143689E+04 9.801720 6.328371 -0.379699 1.912344 0.998737 24.423234 69.674712 0.604727 0.459179 -1.030851 -0.029545 -0.003440 0.000061 0.029744 -0.026572 -0.020425 0.056894 -0.088945 -0.016968 -0.050895 -0.041030 0.091925 13.792438 23.202847 4.562155 2.269837 8.202528 -2.178757 9.971940 -0.000015 404 C 0.950739 25.194357 24.233445 0.371468 33.745121 0.31794761E+03 0.69567628E+04 9.598514 6.218390 -0.320151 1.934085 0.998771 24.160630 68.418442 0.613794 0.456070 -1.033660 0.016078 -0.001004 0.023279 0.028309 -0.033004 -0.015999 0.050426 -0.087772 -0.052437 -0.046359 -0.043388 0.089747 13.315270 13.825718 -0.552157 5.948376 7.864016 -5.285803 18.256077 -0.000015 405 C 6.158355 25.844660 26.953507 0.090632 28.675286 0.34207536E+03 0.76446568E+04 8.412785 6.310739 0.043703 2.033618 0.999035 26.612220 76.877381 0.627769 0.436586 -1.042018 0.010407 0.010889 -0.046427 0.048810 -0.023550 -0.013277 0.012774 -0.063903 0.040396 -0.047710 0.005315 0.042396 10.000114 14.183680 3.415866 1.621706 6.799207 -1.336646 9.017455 -0.000016 406 C 4.868560 25.378563 26.805238 -0.131207 36.774254 0.45364195E+03 0.10869413E+05 9.926392 7.291545 -0.221715 1.914560 0.998228 29.945942 89.311218 0.581642 0.439498 -1.041225 0.000900 0.004144 -0.008044 0.009093 -0.027729 -0.011989 0.012738 -0.044256 0.004111 -0.036969 -0.004773 0.041742 12.137220 18.212532 3.851685 2.905248 7.548111 -1.365322 10.651018 0.000013 407 C 4.255492 25.490203 25.574156 0.059155 39.502008 0.40864652E+03 0.94606268E+04 10.360057 6.854138 -0.245717 1.940803 0.998937 26.701457 76.199223 0.613684 0.431111 -1.054911 0.020576 0.012730 0.007894 0.025451 -0.015534 -0.001219 0.005010 -0.051546 -0.045467 -0.022518 -0.015650 0.038168 14.282102 24.430322 5.316294 2.348023 7.721945 -1.166711 10.694038 -0.000010 408 C 4.947442 26.056776 24.536273 -0.142984 36.617565 0.45487146E+03 0.10910814E+05 9.880165 7.282541 -0.228099 1.904527 0.998700 30.343185 90.669361 0.584022 0.437229 -1.042137 0.000149 0.012713 0.010758 0.016654 -0.028728 -0.004494 0.017781 -0.065688 -0.032482 -0.038398 -0.015766 0.054164 12.145937 18.577494 4.649765 0.450692 7.413295 -1.119146 10.447020 0.000014 409 C 6.234470 26.534037 24.769909 0.091936 29.451808 0.35220136E+03 0.79399599E+04 8.606522 6.431587 -0.040277 2.002350 0.999044 26.994788 78.691986 0.616882 0.440430 -1.038244 -0.001942 -0.002560 0.045955 0.046067 -0.033346 -0.009667 0.008143 -0.072838 0.000015 -0.050133 -0.001637 0.051770 10.313040 14.814807 3.555568 0.904868 6.349258 -0.842053 9.775054 -0.000016 410 C 0.175755 26.528455 20.834041 0.075280 27.561799 0.35208335E+03 0.79320462E+04 8.182365 6.402178 -0.009492 2.010856 0.998776 27.074416 78.749084 0.622766 0.436557 -1.041141 -0.051588 -0.005383 0.012941 0.053458 -0.001412 -0.019645 0.025104 -0.029407 -0.070714 -0.042103 0.003121 0.038982 9.313413 10.424114 0.820204 2.405989 5.686743 -1.877288 11.829384 -0.000012 411 C 0.858018 26.196326 21.970770 -0.149094 34.595918 0.44739164E+03 0.10680049E+05 9.490613 7.214010 -0.164766 1.927035 0.998654 30.120225 89.596705 0.588198 0.436211 -1.043424 -0.012521 0.002331 0.011092 0.016889 -0.009324 -0.007106 0.028694 -0.061556 -0.088251 -0.039769 -0.017142 0.056910 11.170022 11.330474 0.223234 2.967681 6.540866 -3.247053 15.638727 0.000011 412 C 0.199282 25.629753 23.037857 0.069246 37.176766 0.38803092E+03 0.88489528E+04 9.895459 6.641405 -0.060666 2.005634 0.999250 26.035529 73.229041 0.630080 0.426270 -1.060152 -0.007947 0.017001 -0.012568 0.022587 -0.001751 -0.012465 0.022982 -0.046843 -0.035104 -0.030930 -0.009442 0.040372 13.274598 14.040007 -1.082906 6.105328 7.132301 -4.709601 18.651486 -0.000006 413 C 12.700050 25.476248 22.936765 -0.145750 34.415143 0.43434541E+03 0.10264600E+05 9.362837 7.039882 -0.080430 1.952550 0.999417 29.713695 87.175503 0.605721 0.427885 -1.051280 -0.001972 0.014575 -0.003196 0.015051 0.007062 -0.015912 0.016628 -0.059170 -0.051532 -0.038656 -0.004238 0.042894 11.165204 13.537193 -0.294276 4.170287 5.929068 -2.448140 14.029352 0.000010 414 C 12.042698 25.827914 21.750613 0.094317 27.014811 0.33155683E+03 0.73480130E+04 8.009759 6.150231 0.100620 2.049961 0.999502 26.475237 76.029665 0.646008 0.427815 -1.047881 0.033351 0.031863 -0.010571 0.047321 -0.002456 -0.019005 0.017300 -0.057575 -0.088736 -0.044322 -0.003879 0.048201 9.234846 11.123069 0.048942 2.113625 4.926201 -1.486379 11.655268 -0.000012 415 C 1.102968 26.681960 38.810534 0.105210 27.372819 0.32559830E+03 0.71612397E+04 8.050151 6.087464 0.182245 2.082030 0.999656 25.905624 73.369826 0.652496 0.426798 -1.051737 0.003667 -0.016628 0.042423 0.045713 -0.021316 -0.003947 -0.020853 0.059242 0.004428 -0.046492 0.010491 0.036000 9.453771 4.556941 0.973185 0.638990 14.035031 2.354660 9.769341 -0.000016 416 C 0.914758 25.484621 38.145570 -0.150096 33.451432 0.40950229E+03 0.94974165E+04 9.106301 6.798340 0.118625 2.019735 0.999646 28.901373 82.893190 0.623988 0.423234 -1.058444 0.000242 0.007150 0.005172 0.008828 -0.009202 -0.002913 -0.020564 0.047784 0.018025 -0.038322 0.015627 0.022695 10.901308 4.997112 1.302813 0.765508 17.299562 3.288862 10.407250 0.000013 417 C 0.903687 24.348684 38.868494 0.058966 38.900470 0.40583939E+03 0.93474213E+04 10.202737 6.789771 -0.130238 1.976241 0.999282 26.437715 74.416294 0.624282 0.425978 -1.061701 -0.004916 0.025274 0.013986 0.029301 0.000806 -0.000879 0.004691 0.036676 -0.033779 -0.016765 -0.007238 0.024003 13.971068 5.559082 1.791852 1.265506 22.721200 6.845781 13.632922 -0.000010 418 C 1.065603 24.404504 40.239308 -0.153371 35.056671 0.43371340E+03 0.10230113E+05 9.472507 7.037477 0.012098 1.981650 0.999528 29.574872 86.248948 0.606410 0.428216 -1.052703 -0.007452 0.007223 0.001400 0.010472 -0.005786 -0.003524 -0.024096 0.048634 0.033393 -0.041765 0.019302 0.022464 11.483087 5.332223 1.188788 1.093323 16.482579 5.121469 12.634459 0.000014 419 C 1.237207 25.629753 40.818905 0.100376 27.586108 0.32829771E+03 0.72664548E+04 8.190260 6.177982 0.014613 2.025258 0.999347 26.388014 76.024681 0.634738 0.435970 -1.041709 -0.012967 0.028187 -0.034733 0.046573 -0.016020 -0.021649 -0.024006 0.074899 -0.018612 -0.054622 0.005056 0.049566 9.658188 4.842165 0.994275 0.899121 13.580630 3.042554 10.551769 -0.000014 420 C 0.745922 23.003422 38.199486 0.380066 32.514542 0.30662124E+03 0.66218643E+04 9.322670 6.063162 -0.166469 1.990565 0.999247 23.515385 65.299828 0.630813 0.449601 -1.041511 -0.002994 -0.032788 -0.011725 0.034950 0.001342 -0.040611 0.000877 0.140744 -0.128353 -0.054362 -0.048717 0.103079 12.966504 5.387308 1.269240 1.996152 20.367370 5.751664 13.144835 -0.000010 421 C 0.264325 21.780964 36.393749 0.388022 32.488198 0.29682902E+03 0.63569215E+04 9.284357 5.946772 -0.180331 1.987272 0.999198 23.293401 64.358085 0.640145 0.446774 -1.043428 0.012348 0.004821 0.029562 0.032398 -0.005824 -0.042123 0.004514 0.139373 -0.115716 -0.053626 -0.048313 0.101939 13.225676 6.317936 0.296554 5.047199 10.142170 1.260595 23.216921 -0.000010 422 C 0.768064 20.781786 38.332029 0.376370 33.044483 0.30822122E+03 0.66530610E+04 9.343898 6.041711 -0.148124 1.993741 0.999166 23.498524 64.852936 0.638938 0.444108 -1.046605 -0.005185 0.025391 -0.020346 0.032948 -0.000511 -0.033556 -0.001355 0.134433 -0.118721 -0.049133 -0.046216 0.095349 12.868201 5.489424 -1.640727 2.338557 19.430264 -5.617202 13.684914 -0.000012 423 C 12.740183 22.587563 32.996592 0.100179 26.768696 0.31400625E+03 0.68416380E+04 7.888124 5.940349 0.230703 2.097941 0.999653 25.746380 72.495810 0.667064 0.421422 -1.055436 0.008625 -0.038725 -0.003110 0.039795 0.006324 -0.027487 -0.015189 -0.003199 -0.066551 -0.040058 0.006087 0.033972 9.464135 5.555349 -0.607545 3.321028 8.432794 0.083765 14.404260 -0.000020 424 C 13.227316 22.774560 34.277097 -0.148552 34.778516 0.42689877E+03 0.99866251E+04 9.326196 6.926148 0.152415 2.026650 0.999688 29.068171 83.246746 0.621330 0.421396 -1.061483 0.003338 -0.008086 -0.005302 0.010229 -0.000851 -0.019081 -0.002813 -0.019660 -0.086513 -0.037627 0.013228 0.024399 11.518691 6.641848 -0.696836 4.635122 9.080960 -0.194315 18.833265 0.000020 425 C 13.668780 21.672115 35.000919 0.048738 40.042818 0.40593338E+03 0.93311781E+04 10.326109 6.743914 -0.079192 1.990510 0.999152 26.346270 73.596536 0.634196 0.420146 -1.067530 -0.002896 -0.001646 -0.028648 0.028841 0.007074 -0.006853 -0.000915 0.028620 -0.024541 -0.012059 -0.009583 0.021642 14.709780 7.363856 -0.434865 6.198826 9.796539 1.195863 26.968945 -0.000017 426 C 13.636951 20.435702 34.378189 -0.147902 35.608760 0.43493634E+03 0.10261000E+05 9.586006 7.040392 0.012021 1.982018 0.999466 29.500981 85.900220 0.607495 0.427365 -1.053758 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0.98257542E+04 9.163431 6.847821 0.129813 2.017181 0.999672 29.046600 82.737584 0.630498 0.416962 -1.065388 0.000748 -0.008041 -0.007033 0.010709 0.008022 -0.005604 0.026836 0.029109 0.012064 -0.036949 0.014478 0.022471 10.990340 5.359399 -1.375762 2.085088 15.102359 -4.931170 12.509262 0.000018 430 C 0.968730 19.523045 39.093593 0.055490 38.279751 0.40084178E+03 0.91685332E+04 9.963084 6.670311 -0.088857 1.986472 0.999210 26.200416 72.578306 0.643322 0.416246 -1.071956 0.003863 -0.023703 0.013896 0.027746 -0.001492 -0.007976 0.001735 0.030415 -0.030213 -0.012752 -0.009569 0.022321 13.416699 5.772765 -1.961899 2.444604 20.417048 -7.235771 14.060284 -0.000015 431 C 0.797126 18.314542 38.462776 -0.145279 33.109388 0.40670704E+03 0.93782282E+04 8.946622 6.694661 0.183668 2.039109 0.999752 28.531693 80.519877 0.642777 0.413244 -1.069124 0.000999 -0.001722 0.002915 0.003529 0.009164 -0.008266 0.024035 0.052391 0.003743 -0.042752 0.014549 0.028202 10.683868 5.228233 -1.233435 1.774211 16.239296 -4.054042 10.584076 0.000018 432 C 1.051764 17.164650 39.174018 0.097767 27.613506 0.32490305E+03 0.71478984E+04 8.082997 6.066571 0.142081 2.066523 0.999641 26.074420 74.052967 0.655417 0.424780 -1.052134 0.015113 0.018287 0.040872 0.047258 0.004215 -0.010686 0.025662 0.080193 0.016764 -0.054672 0.013924 0.040748 9.447568 4.727820 -0.947912 1.698292 13.346805 -2.905311 10.268078 -0.000020 433 C 6.745129 8.205540 15.635640 0.094768 29.854559 0.34595113E+03 0.77472029E+04 8.673395 6.364838 0.017181 2.028714 0.998561 26.470526 76.357472 0.622852 0.439128 -1.041295 0.039579 0.004170 0.023469 0.046203 0.008311 0.014329 -0.028422 -0.041128 -0.024471 -0.037579 -0.003478 0.041057 10.655170 11.761430 -0.896745 -1.557471 7.887446 5.080635 12.316635 -0.000011 434 C 6.006126 8.867007 16.619607 -0.136411 37.634652 0.44574252E+03 0.10619016E+05 10.033930 7.186960 -0.151156 1.935787 0.998552 29.793050 88.211368 0.591655 0.434548 -1.045586 0.011681 0.005448 -0.002751 0.013179 0.012373 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2.051924 0.999464 26.118463 74.526996 0.647900 0.429091 -1.048206 -0.034242 -0.006864 -0.031120 0.046777 0.009229 0.020008 -0.038312 -0.041940 -0.044744 -0.050338 -0.000510 0.050848 10.367632 12.054610 -1.128880 -1.686779 7.686156 4.705194 11.362130 -0.000010 438 C 5.942467 10.175986 18.718287 0.379126 34.648455 0.31903752E+03 0.69882190E+04 9.792657 6.239045 -0.361938 1.921006 0.998727 24.151742 68.482831 0.611161 0.457536 -1.032589 -0.007454 0.020449 0.014228 0.026004 0.034079 -0.013149 -0.057034 -0.096826 -0.047018 -0.053620 -0.043609 0.097229 13.986028 13.820665 -4.596823 -4.218893 11.145215 8.005487 16.992204 -0.000017 439 C 4.072818 11.127717 19.544101 0.374522 34.666585 0.32706462E+03 0.72143749E+04 9.801722 6.328373 -0.379700 1.912344 0.998737 24.423237 69.674726 0.604727 0.459179 -1.030851 0.029545 -0.003440 -0.000061 0.029744 0.026572 -0.020425 -0.056894 -0.088945 -0.016968 -0.050895 -0.041030 0.091925 13.792441 23.202851 -4.562153 2.269839 8.202530 2.178758 9.971943 -0.000018 440 C 5.968761 11.239357 20.696555 0.371468 33.745125 0.31794739E+03 0.69567567E+04 9.598514 6.218387 -0.320151 1.934085 0.998771 24.160631 68.418441 0.613795 0.456070 -1.033660 -0.016078 -0.001004 -0.023279 0.028309 0.033004 -0.015999 -0.050426 -0.087772 -0.052437 -0.046359 -0.043388 0.089747 13.315272 13.825714 0.552161 5.948380 7.864018 5.285808 18.256085 -0.000017 441 C 0.761145 11.889660 17.976493 0.090632 28.675288 0.34207543E+03 0.76446588E+04 8.412785 6.310739 0.043702 2.033617 0.999035 26.612223 76.877392 0.627769 0.436586 -1.042018 -0.010407 0.010890 0.046427 0.048810 0.023550 -0.013277 -0.012774 -0.063903 0.040396 -0.047710 0.005315 0.042396 10.000114 14.183679 -3.415865 1.621707 6.799207 1.336645 9.017455 -0.000014 442 C 2.050940 11.423563 18.124762 -0.131207 36.774248 0.45364194E+03 0.10869413E+05 9.926391 7.291545 -0.221715 1.914560 0.998228 29.945948 89.311245 0.581642 0.439498 -1.041225 -0.000900 0.004144 0.008044 0.009093 0.027729 -0.011989 -0.012738 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11.674753 21.892142 0.069246 37.176795 0.38803098E+03 0.88489543E+04 9.895464 6.641405 -0.060665 2.005634 0.999250 26.035529 73.229037 0.630080 0.426270 -1.060152 0.007947 0.017001 0.012568 0.022587 0.001751 -0.012465 -0.022982 -0.046843 -0.035104 -0.030930 -0.009442 0.040372 13.274609 14.040017 1.082914 6.105347 7.132305 4.709606 18.651506 -0.000006 449 C 8.058450 11.521248 21.993235 -0.145750 34.415151 0.43434544E+03 0.10264601E+05 9.362838 7.039882 -0.080430 1.952550 0.999417 29.713695 87.175499 0.605721 0.427885 -1.051280 0.001972 0.014575 0.003196 0.015051 -0.007062 -0.015912 -0.016628 -0.059170 -0.051532 -0.038657 -0.004238 0.042894 11.165208 13.537198 0.294279 4.170296 5.929069 2.448140 14.029357 0.000010 450 C 8.715802 11.872914 23.179387 0.094317 27.014815 0.33155683E+03 0.73480129E+04 8.009760 6.150230 0.100620 2.049960 0.999502 26.475238 76.029668 0.646008 0.427815 -1.047881 -0.033351 0.031863 0.010571 0.047321 0.002456 -0.019005 -0.017300 -0.057575 -0.088736 -0.044322 -0.003879 0.048201 9.234848 11.123072 -0.048942 2.113626 4.926201 1.486379 11.655270 -0.000012 451 C 5.816532 12.726960 6.119466 0.105210 27.372814 0.32559822E+03 0.71612376E+04 8.050150 6.087463 0.182246 2.082031 0.999656 25.905619 73.369806 0.652496 0.426798 -1.051737 -0.003667 -0.016628 -0.042423 0.045713 0.021316 -0.003947 0.020853 0.059242 0.004428 -0.046492 0.010491 0.036000 9.453770 4.556940 -0.973185 0.638990 14.035029 -2.354660 9.769340 -0.000017 452 C 6.004742 11.529621 6.784430 -0.150096 33.451434 0.40950230E+03 0.94974168E+04 9.106302 6.798340 0.118625 2.019735 0.999646 28.901374 82.893195 0.623988 0.423234 -1.058444 -0.000242 0.007150 -0.005172 0.008828 0.009202 -0.002913 0.020564 0.047784 0.018024 -0.038322 0.015627 0.022695 10.901309 4.997112 -1.302813 0.765508 17.299564 -3.288863 10.407252 0.000014 453 C 6.015813 10.393684 6.061506 0.058966 38.900474 0.40583939E+03 0.93474215E+04 10.202738 6.789771 -0.130238 1.976241 0.999282 26.437715 74.416296 0.624282 0.425978 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0.66218662E+04 9.322673 6.063163 -0.166470 1.990565 0.999247 23.515388 65.299839 0.630813 0.449601 -1.041511 0.002994 -0.032788 0.011725 0.034950 -0.001342 -0.040611 -0.000877 0.140744 -0.128353 -0.054362 -0.048717 0.103079 12.966509 5.387309 -1.269239 1.996152 20.367380 -5.751664 13.144838 -0.000010 457 C 6.655175 7.825964 8.536251 0.388023 32.488203 0.29682913E+03 0.63569247E+04 9.284358 5.946773 -0.180332 1.987272 0.999198 23.293407 64.358111 0.640145 0.446774 -1.043428 -0.012348 0.004821 -0.029562 0.032398 0.005825 -0.042123 -0.004514 0.139373 -0.115716 -0.053626 -0.048313 0.101939 13.225676 6.317936 -0.296555 5.047199 10.142172 -1.260598 23.216921 -0.000010 458 C 6.151435 6.826786 6.597970 0.376370 33.044504 0.30822130E+03 0.66530633E+04 9.343902 6.041712 -0.148125 1.993741 0.999166 23.498526 64.852942 0.638938 0.444108 -1.046605 0.005185 0.025391 0.020346 0.032948 0.000511 -0.033556 0.001355 0.134433 -0.118721 -0.049133 -0.046216 0.095349 12.868208 5.489425 1.640729 2.338555 19.430293 5.617208 13.684904 -0.000012 459 C 8.018317 8.632563 11.933408 0.100179 26.768690 0.31400612E+03 0.68416344E+04 7.888123 5.940348 0.230704 2.097942 0.999653 25.746378 72.495804 0.667064 0.421422 -1.055436 -0.008625 -0.038725 0.003110 0.039795 -0.006324 -0.027487 0.015189 -0.003199 -0.066551 -0.040058 0.006087 0.033972 9.464133 5.555348 0.607545 3.321027 8.432796 -0.083763 14.404254 -0.000021 460 C 7.531184 8.819560 10.652903 -0.148552 34.778524 0.42689885E+03 0.99866278E+04 9.326198 6.926149 0.152414 2.026650 0.999688 29.068174 83.246763 0.621330 0.421396 -1.061483 -0.003338 -0.008086 0.005302 0.010229 0.000851 -0.019080 0.002813 -0.019660 -0.086513 -0.037627 0.013228 0.024399 11.518694 6.641849 0.696836 4.635124 9.080963 0.194316 18.833271 0.000020 461 C 7.089720 7.717115 9.929081 0.048738 40.042808 0.40593334E+03 0.93311773E+04 10.326108 6.743914 -0.079192 1.990510 0.999152 26.346273 73.596553 0.634196 0.420146 -1.067530 0.002896 -0.001646 0.028648 0.028841 -0.007074 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6.467224 -0.145279 33.109393 0.40670703E+03 0.93782282E+04 8.946623 6.694661 0.183668 2.039109 0.999752 28.531691 80.519872 0.642777 0.413244 -1.069124 -0.000999 -0.001722 -0.002915 0.003529 -0.009164 -0.008266 -0.024035 0.052391 0.003743 -0.042752 0.014549 0.028202 10.683870 5.228233 1.233435 1.774211 16.239302 4.054043 10.584076 0.000018 468 C 5.867736 3.209650 5.755982 0.097767 27.613503 0.32490300E+03 0.71478968E+04 8.082996 6.066571 0.142082 2.066523 0.999641 26.074417 74.052955 0.655417 0.424780 -1.052134 -0.015113 0.018287 -0.040872 0.047258 -0.004215 -0.010686 -0.025662 0.080193 0.016764 -0.054672 0.013924 0.040748 9.447567 4.727820 0.947912 1.698292 13.346806 2.905311 10.268076 -0.000020 469 C 7.093871 5.749460 38.100640 0.094768 29.854555 0.34595107E+03 0.77472014E+04 8.673394 6.364837 0.017181 2.028714 0.998561 26.470522 76.357455 0.622852 0.439128 -1.041296 -0.039579 -0.004170 0.023469 0.046203 0.008311 -0.014329 0.028422 -0.041128 -0.024472 -0.037579 -0.003478 0.041057 10.655169 11.761428 -0.896746 1.557473 7.887445 -5.080635 12.316634 -0.000012 470 C 7.832874 5.087993 39.084607 -0.136412 37.634622 0.44574209E+03 0.10619003E+05 10.033925 7.186957 -0.151155 1.935787 0.998552 29.793047 88.211355 0.591655 0.434548 -1.045586 -0.011681 -0.005448 -0.002751 0.013179 0.012373 0.004564 0.039233 -0.051982 -0.047244 -0.037579 -0.020140 0.057719 12.702327 12.534932 -1.491568 1.989539 10.265971 -7.211674 15.306078 0.000011 471 C 7.168602 4.487928 40.119794 0.064137 39.981147 0.38580230E+03 0.87739901E+04 10.353422 6.595474 -0.058052 2.006743 0.999167 25.918806 72.490398 0.636965 0.422823 -1.063696 -0.011900 -0.000203 -0.017793 0.021407 0.003732 -0.003095 0.029042 -0.040029 -0.018756 -0.026342 -0.014693 0.041035 14.769745 14.785704 -3.821620 4.987859 11.783169 -8.947461 17.740362 -0.000008 472 C 5.801309 4.515838 40.095532 -0.136928 36.140232 0.42131423E+03 0.98855401E+04 9.700014 6.943410 -0.088083 1.954791 0.999348 29.390607 86.045106 0.608332 0.429112 -1.050057 0.009909 -0.010067 -0.014391 0.020165 0.003463 -0.019811 0.041069 -0.055081 -0.022865 -0.048108 -0.009967 0.058075 12.175761 14.519634 -2.584960 3.758215 8.946754 -5.589596 13.060894 0.000010 473 C 5.127349 5.135440 39.089100 0.095718 29.108495 0.32519071E+03 0.71645210E+04 8.434862 6.099976 0.089339 2.051925 0.999464 26.118456 74.526967 0.647900 0.429091 -1.048206 0.034242 0.006864 -0.031120 0.046777 0.009229 -0.020008 0.038312 -0.041940 -0.044745 -0.050338 -0.000510 0.050848 10.367624 12.054607 -1.128878 1.686777 7.686149 -4.705186 11.362116 -0.000011 474 C 7.896533 3.779014 41.183287 0.379126 34.648443 0.31903754E+03 0.69882192E+04 9.792655 6.239045 -0.361937 1.921006 0.998727 24.151737 68.482812 0.611161 0.457536 -1.032589 0.007454 -0.020449 0.014228 0.026003 0.034079 0.013149 0.057034 -0.096826 -0.047018 -0.053620 -0.043609 0.097229 13.986024 13.820668 -4.596822 4.218891 11.145211 -8.005481 16.992193 -0.000015 475 C 9.766182 2.827283 42.009101 0.374522 34.666579 0.32706438E+03 0.72143684E+04 9.801720 6.328370 -0.379699 1.912345 0.998737 24.423233 69.674707 0.604727 0.459179 -1.030851 -0.029545 0.003440 -0.000061 0.029744 0.026572 0.020425 0.056894 -0.088945 -0.016968 -0.050895 -0.041030 0.091925 13.792440 23.202850 -4.562155 -2.269838 8.202529 -2.178757 9.971941 -0.000014 476 C 7.870239 2.715643 43.161555 0.371468 33.745125 0.31794749E+03 0.69567595E+04 9.598514 6.218389 -0.320151 1.934085 0.998771 24.160630 68.418440 0.613794 0.456070 -1.033660 0.016078 0.001004 -0.023279 0.028309 0.033004 0.015999 0.050426 -0.087772 -0.052437 -0.046359 -0.043388 0.089747 13.315272 13.825721 0.552159 -5.948380 7.864016 -5.285803 18.256078 -0.000015 477 C 13.077855 2.065340 40.441493 0.090632 28.675280 0.34207534E+03 0.76446560E+04 8.412783 6.310738 0.043703 2.033618 0.999035 26.612219 76.877376 0.627769 0.436586 -1.042018 0.010407 -0.010889 0.046427 0.048810 0.023550 0.013278 0.012774 -0.063903 0.040396 -0.047710 0.005315 0.042396 10.000112 14.183677 -3.415864 -1.621708 6.799206 -1.336645 9.017454 -0.000016 478 C 11.788060 2.531437 40.589762 -0.131207 36.774251 0.45364192E+03 0.10869412E+05 9.926391 7.291545 -0.221714 1.914560 0.998228 29.945941 89.311211 0.581642 0.439498 -1.041225 0.000900 -0.004144 0.008044 0.009093 0.027729 0.011989 0.012738 -0.044256 0.004111 -0.036969 -0.004773 0.041742 12.137219 18.212529 -3.851684 -2.905248 7.548110 -1.365322 10.651018 0.000014 479 C 11.174992 2.419797 41.820844 0.059156 39.502012 0.40864651E+03 0.94606265E+04 10.360057 6.854137 -0.245716 1.940803 0.998937 26.701456 76.199218 0.613684 0.431111 -1.054911 0.020576 -0.012730 -0.007894 0.025451 0.015534 0.001219 0.005010 -0.051546 -0.045467 -0.022518 -0.015650 0.038168 14.282104 24.430326 -5.316296 -2.348022 7.721946 -1.166711 10.694038 -0.000011 480 C 11.866942 1.853224 42.858727 -0.142984 36.617565 0.45487122E+03 0.10910807E+05 9.880164 7.282539 -0.228099 1.904527 0.998700 30.343187 90.669368 0.584022 0.437228 -1.042137 0.000149 -0.012713 -0.010758 0.016654 0.028728 0.004494 0.017781 -0.065688 -0.032482 -0.038398 -0.015766 0.054164 12.145937 18.577498 -4.649767 -0.450694 7.413295 -1.119145 10.447019 0.000015 481 C 13.153969 1.375963 42.625091 0.091936 29.451824 0.35220142E+03 0.79399618E+04 8.606525 6.431587 -0.040277 2.002350 0.999044 26.994788 78.691984 0.616882 0.440430 -1.038244 -0.001942 0.002560 -0.045955 0.046067 0.033346 0.009667 0.008143 -0.072838 0.000015 -0.050133 -0.001637 0.051770 10.313045 14.814824 -3.555573 -0.904870 6.349261 -0.842051 9.775050 -0.000017 482 C 7.095255 1.381545 1.630959 0.075280 27.561800 0.35208337E+03 0.79320467E+04 8.182366 6.402178 -0.009492 2.010856 0.998776 27.074417 78.749089 0.622766 0.436557 -1.041141 -0.051588 0.005383 -0.012941 0.053458 0.001412 0.019645 0.025104 -0.029407 -0.070714 -0.042103 0.003121 0.038982 9.313414 10.424116 -0.820204 -2.405990 5.686743 -1.877287 11.829384 -0.000012 483 C 7.777518 1.713674 0.494230 -0.149094 34.595930 0.44739190E+03 0.10680056E+05 9.490615 7.214013 -0.164766 1.927035 0.998654 30.120225 89.596707 0.588198 0.436211 -1.043424 -0.012521 -0.002331 -0.011092 0.016889 0.009324 0.007106 0.028694 -0.061556 -0.088251 -0.039769 -0.017142 0.056910 11.170026 11.330476 -0.223233 -2.967686 6.540867 -3.247054 15.638735 0.000011 484 C 7.118782 2.280247 44.357142 0.069246 37.176792 0.38803099E+03 0.88489547E+04 9.895463 6.641405 -0.060665 2.005634 0.999250 26.035529 73.229039 0.630080 0.426270 -1.060152 -0.007947 -0.017001 0.012568 0.022587 0.001751 0.012465 0.022982 -0.046843 -0.035104 -0.030930 -0.009442 0.040372 13.274608 14.040017 1.082912 -6.105345 7.132304 -4.709605 18.651502 -0.000007 485 C 5.780550 2.433752 44.458235 -0.145750 34.415148 0.43434539E+03 0.10264600E+05 9.362838 7.039882 -0.080430 1.952550 0.999417 29.713693 87.175493 0.605721 0.427885 -1.051280 -0.001972 -0.014575 0.003196 0.015051 -0.007062 0.015912 0.016628 -0.059170 -0.051532 -0.038656 -0.004238 0.042894 11.165208 13.537197 0.294278 -4.170295 5.929069 -2.448140 14.029357 0.000010 486 C 5.123198 2.082086 0.714387 0.094317 27.014815 0.33155683E+03 0.73480130E+04 8.009760 6.150231 0.100620 2.049960 0.999502 26.475237 76.029667 0.646008 0.427815 -1.047881 0.033351 -0.031863 0.010571 0.047321 0.002456 0.019005 0.017300 -0.057576 -0.088736 -0.044322 -0.003879 0.048201 9.234848 11.123071 -0.048942 -2.113626 4.926202 -1.486379 11.655271 -0.000012 487 C 8.022468 1.228040 28.584466 0.105210 27.372819 0.32559830E+03 0.71612398E+04 8.050150 6.087464 0.182245 2.082031 0.999656 25.905624 73.369823 0.652496 0.426798 -1.051737 0.003667 0.016628 -0.042423 0.045713 0.021316 0.003947 -0.020853 0.059241 0.004428 -0.046492 0.010491 0.036000 9.453770 4.556940 -0.973185 -0.638990 14.035030 2.354659 9.769340 -0.000018 488 C 7.834258 2.425379 29.249430 -0.150096 33.451435 0.40950234E+03 0.94974177E+04 9.106302 6.798340 0.118625 2.019735 0.999646 28.901373 82.893187 0.623988 0.423234 -1.058444 0.000242 -0.007150 -0.005172 0.008828 0.009202 0.002913 -0.020564 0.047784 0.018025 -0.038322 0.015627 0.022695 10.901309 4.997113 -1.302813 -0.765510 17.299563 3.288863 10.407250 0.000015 489 C 7.823187 3.561316 28.526506 0.058966 38.900471 0.40583941E+03 0.93474219E+04 10.202737 6.789771 -0.130238 1.976241 0.999282 26.437716 74.416296 0.624283 0.425978 -1.061701 -0.004916 -0.025274 -0.013986 0.029301 -0.000806 0.000879 0.004691 0.036676 -0.033779 -0.016765 -0.007238 0.024003 13.971068 5.559082 -1.791852 -1.265506 22.721201 6.845782 13.632922 -0.000012 490 C 7.985103 3.505496 27.155692 -0.153370 35.056669 0.43371336E+03 0.10230111E+05 9.472507 7.037477 0.012098 1.981650 0.999528 29.574870 86.248939 0.606410 0.428216 -1.052703 -0.007452 -0.007223 -0.001400 0.010472 0.005786 0.003524 -0.024096 0.048634 0.033393 -0.041765 0.019301 0.022464 11.483086 5.332223 -1.188788 -1.093324 16.482578 5.121470 12.634459 0.000016 491 C 8.156707 2.280247 26.576095 0.100376 27.586110 0.32829775E+03 0.72664558E+04 8.190260 6.177982 0.014613 2.025258 0.999347 26.388016 76.024689 0.634738 0.435970 -1.041709 -0.012967 -0.028187 0.034733 0.046573 0.016020 0.021650 -0.024006 0.074899 -0.018612 -0.054622 0.005056 0.049566 9.658188 4.842166 -0.994275 -0.899121 13.580630 3.042554 10.551770 -0.000016 492 C 7.665422 4.906578 29.195514 0.380066 32.514543 0.30662125E+03 0.66218644E+04 9.322670 6.063162 -0.166469 1.990565 0.999247 23.515385 65.299828 0.630813 0.449601 -1.041511 -0.002994 0.032788 0.011725 0.034950 -0.001342 0.040611 0.000877 0.140744 -0.128353 -0.054362 -0.048717 0.103079 12.966505 5.387308 -1.269240 -1.996151 20.367372 5.751665 13.144835 -0.000009 493 C 7.183825 6.129036 31.001251 0.388023 32.488197 0.29682903E+03 0.63569218E+04 9.284358 5.946772 -0.180331 1.987272 0.999198 23.293401 64.358088 0.640145 0.446774 -1.043428 0.012348 -0.004821 -0.029562 0.032398 0.005824 0.042123 0.004514 0.139373 -0.115716 -0.053626 -0.048313 0.101939 13.225676 6.317936 -0.296554 -5.047199 10.142171 1.260596 23.216922 -0.000009 494 C 7.687564 7.128214 29.062971 0.376370 33.044486 0.30822124E+03 0.66530617E+04 9.343899 6.041711 -0.148125 1.993741 0.999166 23.498525 64.852941 0.638938 0.444108 -1.046605 -0.005185 -0.025391 0.020346 0.032948 0.000511 0.033556 -0.001355 0.134433 -0.118721 -0.049133 -0.046216 0.095349 12.868202 5.489425 1.640727 -2.338557 19.430267 -5.617203 13.684915 -0.000010 495 C 5.820683 5.322437 34.398408 0.100179 26.768699 0.31400628E+03 0.68416386E+04 7.888125 5.940350 0.230703 2.097941 0.999653 25.746381 72.495816 0.667064 0.421422 -1.055436 0.008625 0.038725 0.003110 0.039795 -0.006324 0.027487 -0.015189 -0.003199 -0.066551 -0.040058 0.006087 0.033972 9.464136 5.555350 0.607545 -3.321029 8.432795 0.083765 14.404262 -0.000020 496 C 6.307816 5.135440 33.117903 -0.148552 34.778521 0.42689879E+03 0.99866255E+04 9.326197 6.926148 0.152415 2.026650 0.999688 29.068171 83.246744 0.621330 0.421396 -1.061483 0.003338 0.008086 0.005302 0.010229 0.000851 0.019081 -0.002813 -0.019660 -0.086513 -0.037627 0.013228 0.024399 11.518693 6.641849 0.696836 -4.635123 9.080961 -0.194317 18.833269 0.000020 497 C 6.749280 6.237885 32.394081 0.048738 40.042807 0.40593330E+03 0.93311760E+04 10.326107 6.743913 -0.079192 1.990510 0.999152 26.346272 73.596542 0.634197 0.420146 -1.067530 -0.002896 0.001646 0.028648 0.028841 -0.007074 0.006853 -0.000915 0.028620 -0.024541 -0.012059 -0.009583 0.021642 14.709775 7.363854 0.434866 -6.198823 9.796540 1.195860 26.968931 -0.000017 498 C 6.717451 7.474298 33.016810 -0.147902 35.608748 0.43493639E+03 0.10261002E+05 9.586005 7.040393 0.012020 1.982018 0.999466 29.500984 85.900233 0.607495 0.427365 -1.053758 0.003000 -0.007009 0.005466 0.009381 -0.004477 0.016894 -0.005645 -0.002005 -0.118596 -0.044359 0.016294 0.028065 11.989975 6.610956 0.294667 -4.268995 9.373162 1.943705 19.985805 0.000020 499 C 6.235853 7.574774 34.297765 0.101974 28.675958 0.33296797E+03 0.73972462E+04 8.403735 6.208003 -0.012426 2.015839 0.999369 26.489789 76.505332 0.635193 0.434043 -1.042673 -0.004772 -0.040877 0.010572 0.042491 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0.999210 26.200419 72.578318 0.643322 0.416246 -1.071956 0.003863 0.023703 -0.013896 0.027746 0.001492 0.007976 0.001735 0.030414 -0.030213 -0.012751 -0.009569 0.022321 13.416702 5.772766 1.961900 -2.444605 20.417053 -7.235773 14.060287 -0.000015 503 C 7.716626 9.595458 28.932224 -0.145279 33.109394 0.40670711E+03 0.93782305E+04 8.946624 6.694662 0.183668 2.039109 0.999752 28.531695 80.519891 0.642777 0.413244 -1.069123 0.000999 0.001722 -0.002915 0.003529 -0.009164 0.008266 0.024035 0.052391 0.003743 -0.042752 0.014549 0.028202 10.683871 5.228234 1.233435 -1.774212 16.239301 -4.054044 10.584078 0.000018 504 C 7.971264 10.745350 28.220982 0.097766 27.613510 0.32490311E+03 0.71479000E+04 8.082998 6.066572 0.142081 2.066523 0.999641 26.074423 74.052980 0.655417 0.424780 -1.052134 0.015113 -0.018287 -0.040872 0.047259 -0.004215 0.010686 0.025662 0.080193 0.016764 -0.054672 0.013924 0.040748 9.447569 4.727821 0.947912 -1.698293 13.346808 -2.905311 10.268079 -0.000020 505 I 11.471285 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7.700288 -1.081054 10.915966 0.000011 618 N 12.688979 26.277265 20.697004 -0.172306 33.927506 0.49480748E+03 0.11864821E+05 8.927725 7.309327 -0.197799 1.980905 0.997570 27.263468 75.961667 0.630858 0.404902 -1.085288 0.054795 -0.013540 0.090917 0.107012 0.012069 -0.033787 0.022068 0.012395 -0.078176 -0.054417 0.017158 0.037259 10.067601 11.516551 1.403837 1.683588 5.886590 -0.520185 12.799661 0.000008 619 N 1.289795 26.771272 40.138665 -0.156696 34.648113 0.49264077E+03 0.11819736E+05 9.150808 7.369786 -0.283299 1.958611 0.996988 27.182532 76.174691 0.617473 0.413438 -1.077831 -0.016624 -0.093722 -0.045287 0.105409 -0.011198 -0.008010 -0.037056 0.040004 0.067252 -0.053132 0.011654 0.041479 10.518790 5.612544 1.061406 0.813426 14.605751 2.109310 11.338074 0.000012 620 N 0.417938 23.009004 36.921228 -0.388498 40.374373 0.49236352E+03 0.11648790E+05 9.656550 6.988612 0.611872 2.201271 0.999743 28.404654 75.544107 0.695959 0.371987 -1.122129 0.017754 -0.126018 0.074727 0.147580 0.029733 -0.018668 0.118159 0.187508 0.012316 -0.178692 0.082381 0.096311 12.366784 6.125092 1.770761 3.372497 12.694455 6.804797 18.280805 0.000008 621 N 0.430393 20.661773 37.038944 -0.392064 40.379535 0.48854941E+03 0.11538376E+05 9.641229 6.958169 0.560779 2.185304 0.999689 28.354933 75.394534 0.697842 0.371632 -1.122176 0.020317 0.126410 0.061204 0.141909 -0.026498 -0.021041 -0.087917 0.218217 0.100009 -0.168899 0.069712 0.099187 12.359594 6.215053 -1.516382 3.823504 10.945822 -5.572223 19.917909 0.000008 622 N 0.917526 21.937260 38.961948 -0.392755 40.150730 0.49604307E+03 0.11770499E+05 9.613976 7.032123 0.568146 2.184870 0.999720 28.569256 76.364671 0.690472 0.373839 -1.119519 -0.039884 -0.001829 -0.141524 0.147048 -0.006914 -0.063953 -0.012646 0.004780 -0.475279 -0.175174 0.076953 0.098221 11.847307 5.351475 -0.326641 0.771032 21.968121 -0.088965 8.222324 0.000008 623 N 12.676524 21.398597 32.441706 -0.155720 35.579702 0.49054885E+03 0.11776318E+05 9.381299 7.393213 -0.313989 1.949910 0.996382 27.262889 76.832147 0.610609 0.417845 -1.073217 0.040203 0.009483 0.103739 0.111660 -0.003992 -0.022095 -0.011168 -0.036089 -0.128404 -0.053189 0.012220 0.040969 11.189901 7.025512 -0.987201 3.786309 10.838391 -0.037514 15.705801 0.000015 624 N 1.435104 17.164650 40.468451 -0.159494 34.952807 0.49283815E+03 0.11818883E+05 9.176176 7.355094 -0.274449 1.955297 0.997850 27.282293 76.293296 0.620484 0.411627 -1.079634 -0.015155 0.093323 -0.056391 0.110085 0.004811 -0.003247 0.039851 0.043627 0.065793 -0.054272 0.011347 0.042925 10.570488 5.504511 -1.050153 1.902754 13.870611 -2.858765 12.336343 0.000015 625 N 8.072289 8.199958 15.628002 -0.167194 36.349099 0.47489527E+03 0.11249350E+05 9.307221 7.110408 -0.077763 2.020913 0.998310 26.861089 73.919568 0.647670 0.399229 -1.091221 -0.052732 0.047976 0.083926 0.110118 0.022688 0.032521 -0.014002 0.008041 -0.060425 -0.050114 0.010728 0.039386 11.322419 12.991744 -0.563017 -0.751569 8.060602 4.881391 12.914910 0.000007 626 N 4.644368 10.393684 18.549800 -0.370537 43.955869 0.54796226E+03 0.13385943E+05 10.421742 7.540864 0.332563 2.113032 0.998941 29.150627 80.145957 0.644295 0.389155 -1.103715 0.067362 0.050713 0.097882 0.129191 -0.042372 -0.101674 -0.076637 -0.060010 -0.183398 -0.169376 0.070796 0.098581 13.432198 19.255222 -6.131082 -3.864868 10.605158 4.486700 10.436213 0.000016 627 N 4.681734 11.557531 20.630059 -0.379294 43.216674 0.53257977E+03 0.12926421E+05 10.284895 7.425764 0.373660 2.127022 0.999129 29.043650 79.766284 0.649955 0.388266 -1.103618 0.060134 -0.065499 -0.090591 0.126937 0.058622 0.072182 -0.095669 -0.008910 -0.147403 -0.160860 0.065502 0.095358 13.240566 20.052934 -0.338229 7.153369 6.902750 1.736195 12.766014 0.000013 628 N 6.663478 10.569517 19.779983 -0.385934 44.028974 0.53672509E+03 0.13031166E+05 10.362532 7.411701 0.370309 2.119996 0.999323 29.184346 79.742016 0.657294 0.383809 -1.108603 -0.129773 0.037272 -0.026945 0.137682 0.064564 -0.031625 -0.001080 -0.218352 0.229080 -0.168749 0.074119 0.094630 13.346522 9.122273 -0.726794 0.426781 10.469869 8.134520 20.447422 0.000014 629 N 0.088570 12.489725 18.966750 -0.171631 35.989096 0.49621667E+03 0.11922998E+05 9.344833 7.346352 -0.276392 1.951903 0.997581 27.493505 77.016538 0.625012 0.407853 -1.081873 0.101780 -0.038580 0.013979 0.109741 0.015343 -0.003834 0.011456 -0.068226 0.097852 -0.054157 0.015109 0.039047 11.029167 14.471249 -3.811414 1.583894 7.700288 1.081053 10.915966 0.000010 630 N 8.069521 12.322265 24.232996 -0.172306 33.927511 0.49480752E+03 0.11864822E+05 8.927726 7.309327 -0.197799 1.980905 0.997570 27.263469 75.961671 0.630858 0.404902 -1.085288 -0.054795 -0.013540 -0.090917 0.107012 -0.012069 -0.033787 -0.022068 0.012395 -0.078176 -0.054417 0.017158 0.037259 10.067602 11.516553 -1.403837 1.683589 5.886591 0.520185 12.799664 0.000007 631 N 5.629705 12.816272 4.791335 -0.156696 34.648112 0.49264075E+03 0.11819735E+05 9.150808 7.369786 -0.283300 1.958610 0.996988 27.182531 76.174691 0.617473 0.413438 -1.077831 0.016624 -0.093722 0.045287 0.105409 0.011198 -0.008010 0.037056 0.040004 0.067251 -0.053132 0.011654 0.041479 10.518791 5.612545 -1.061406 0.813426 14.605753 -2.109312 11.338074 0.000013 632 N 6.501562 9.054004 8.008772 -0.388497 40.374386 0.49236366E+03 0.11648795E+05 9.656552 6.988613 0.611871 2.201271 0.999743 28.404658 75.544123 0.695959 0.371987 -1.122129 -0.017754 -0.126018 -0.074728 0.147580 -0.029733 -0.018668 -0.118159 0.187508 0.012316 -0.178692 0.082381 0.096311 12.366787 6.125094 -1.770761 3.372499 12.694456 -6.804798 18.280810 0.000008 633 N 6.489107 6.706773 7.891056 -0.392064 40.379553 0.48854990E+03 0.11538390E+05 9.641233 6.958173 0.560779 2.185303 0.999689 28.354935 75.394544 0.697842 0.371632 -1.122176 -0.020317 0.126410 -0.061204 0.141909 0.026498 -0.021041 0.087917 0.218217 0.100009 -0.168899 0.069712 0.099187 12.359598 6.215056 1.516384 3.823506 10.945827 5.572226 19.917912 0.000008 634 N 6.001974 7.982260 5.968052 -0.392755 40.150736 0.49604283E+03 0.11770492E+05 9.613977 7.032121 0.568145 2.184870 0.999720 28.569255 76.364670 0.690472 0.373839 -1.119519 0.039884 -0.001829 0.141524 0.147048 0.006914 -0.063953 0.012646 0.004780 -0.475279 -0.175174 0.076953 0.098221 11.847310 5.351475 0.326644 0.771031 21.968134 0.088969 8.222321 0.000008 635 N 8.081976 7.443597 12.488293 -0.155720 35.579676 0.49054841E+03 0.11776305E+05 9.381293 7.393210 -0.313989 1.949910 0.996382 27.262884 76.832126 0.610609 0.417845 -1.073217 -0.040203 0.009483 -0.103739 0.111660 0.003992 -0.022094 0.011168 -0.036089 -0.128404 -0.053189 0.012220 0.040969 11.189892 7.025506 0.987202 3.786302 10.838393 0.037513 15.705776 0.000016 636 N 5.484396 3.209650 4.461549 -0.159494 34.952813 0.49283827E+03 0.11818887E+05 9.176177 7.355095 -0.274449 1.955297 0.997850 27.282295 76.293307 0.620484 0.411627 -1.079634 0.015155 0.093323 0.056391 0.110085 -0.004811 -0.003247 -0.039851 0.043627 0.065793 -0.054272 0.011347 0.042925 10.570490 5.504512 1.050151 1.902755 13.870613 2.858766 12.336345 0.000015 637 N 5.766711 5.755042 38.093002 -0.167194 36.349107 0.47489552E+03 0.11249357E+05 9.307221 7.110410 -0.077762 2.020913 0.998310 26.861091 73.919571 0.647670 0.399229 -1.091221 0.052732 -0.047976 0.083926 0.110118 0.022688 -0.032521 0.014002 0.008041 -0.060425 -0.050114 0.010728 0.039386 11.322419 12.991748 -0.563016 0.751568 8.060600 -4.881388 12.914908 0.000008 638 N 9.194632 3.561316 41.014800 -0.370538 43.955878 0.54796221E+03 0.13385942E+05 10.421744 7.540864 0.332562 2.113032 0.998941 29.150624 80.145949 0.644295 0.389155 -1.103715 -0.067362 -0.050713 0.097882 0.129191 -0.042371 0.101674 0.076636 -0.060010 -0.183398 -0.169376 0.070796 0.098581 13.432202 19.255230 -6.131086 3.864873 10.605162 -4.486702 10.436215 0.000013 639 N 9.157266 2.397469 43.095059 -0.379294 43.216683 0.53257972E+03 0.12926419E+05 10.284896 7.425764 0.373661 2.127022 0.999129 29.043649 79.766277 0.649955 0.388266 -1.103618 -0.060134 0.065499 -0.090591 0.126937 0.058622 -0.072182 0.095669 -0.008910 -0.147403 -0.160860 0.065502 0.095358 13.240570 20.052943 -0.338229 -7.153375 6.902750 -1.736194 12.766016 0.000011 640 N 7.175521 3.385483 42.244983 -0.385934 44.028965 0.53672536E+03 0.13031173E+05 10.362531 7.411703 0.370309 2.119996 0.999323 29.184342 79.742001 0.657294 0.383809 -1.108603 0.129773 -0.037272 -0.026945 0.137682 0.064564 0.031625 0.001080 -0.218352 0.229080 -0.168749 0.074119 0.094630 13.346518 9.122277 -0.726794 -0.426781 10.469866 -8.134513 20.447410 0.000012 641 N 13.750430 1.465275 41.431750 -0.171631 35.989096 0.49621673E+03 0.11922999E+05 9.344833 7.346352 -0.276392 1.951903 0.997581 27.493502 77.016527 0.625012 0.407853 -1.081873 -0.101780 0.038580 0.013979 0.109741 0.015343 0.003834 -0.011456 -0.068226 0.097852 -0.054157 0.015109 0.039047 11.029168 14.471253 -3.811414 -1.583896 7.700288 -1.081052 10.915963 0.000012 642 N 5.769479 1.632735 1.767996 -0.172306 33.927512 0.49480755E+03 0.11864823E+05 8.927726 7.309327 -0.197799 1.980905 0.997570 27.263470 75.961674 0.630858 0.404902 -1.085288 0.054795 0.013540 -0.090917 0.107012 -0.012069 0.033787 0.022068 0.012395 -0.078176 -0.054417 0.017158 0.037259 10.067602 11.516553 -1.403837 -1.683589 5.886591 -0.520185 12.799663 0.000008 643 N 8.209295 1.138728 27.256335 -0.156696 34.648116 0.49264083E+03 0.11819737E+05 9.150808 7.369786 -0.283299 1.958611 0.996988 27.182534 76.174698 0.617473 0.413438 -1.077831 -0.016624 0.093722 0.045287 0.105409 0.011198 0.008010 -0.037056 0.040004 0.067252 -0.053132 0.011654 0.041479 10.518790 5.612545 -1.061406 -0.813427 14.605752 2.109311 11.338074 0.000014 644 N 7.337438 4.900996 30.473772 -0.388498 40.374369 0.49236346E+03 0.11648789E+05 9.656549 6.988612 0.611872 2.201271 0.999743 28.404653 75.544102 0.695959 0.371987 -1.122129 0.017754 0.126018 -0.074728 0.147580 -0.029733 0.018668 0.118159 0.187508 0.012316 -0.178692 0.082381 0.096311 12.366783 6.125092 -1.770761 -3.372497 12.694454 6.804796 18.280802 0.000007 645 N 7.349893 7.248227 30.356056 -0.392064 40.379537 0.48854943E+03 0.11538377E+05 9.641230 6.958169 0.560779 2.185304 0.999689 28.354933 75.394536 0.697842 0.371632 -1.122176 0.020317 -0.126410 -0.061204 0.141909 0.026498 0.021041 -0.087917 0.218217 0.100009 -0.168899 0.069712 0.099187 12.359595 6.215053 1.516383 -3.823504 10.945822 -5.572224 19.917911 0.000007 646 N 7.837026 5.972740 28.433052 -0.392755 40.150726 0.49604303E+03 0.11770497E+05 9.613975 7.032122 0.568145 2.184870 0.999720 28.569256 76.364668 0.690472 0.373839 -1.119519 -0.039884 0.001829 0.141524 0.147048 0.006914 0.063953 -0.012646 0.004780 -0.475279 -0.175174 0.076953 0.098221 11.847306 5.351475 0.326641 -0.771032 21.968119 -0.088965 8.222323 0.000007 647 N 5.757024 6.511403 34.953294 -0.155720 35.579699 0.49054886E+03 0.11776319E+05 9.381298 7.393213 -0.313989 1.949910 0.996382 27.262890 76.832149 0.610609 0.417845 -1.073217 0.040203 -0.009483 -0.103739 0.111660 0.003992 0.022094 -0.011168 -0.036089 -0.128404 -0.053189 0.012220 0.040969 11.189899 7.025511 0.987201 -3.786308 10.838390 -0.037512 15.705796 0.000015 648 N 8.354604 10.745350 26.926549 -0.159494 34.952809 0.49283817E+03 0.11818884E+05 9.176175 7.355094 -0.274449 1.955297 0.997850 27.282294 76.293297 0.620484 0.411627 -1.079634 -0.015155 -0.093323 0.056391 0.110085 -0.004811 0.003247 0.039851 0.043627 0.065793 -0.054272 0.011347 0.042925 10.570488 5.504511 1.050153 -1.902754 13.870610 -2.858765 12.336343 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000080 The total net atomic charge of the unit cell is -0.000004 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= 1340040 The rms potential error without charges in kcal/mol is= 8.43910 The rms potential error with partial charges in kcal/mol is= 1.72114 The RRMSE value at monopole order= 0.20395 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71532 The RRMSE value at monopole order with cloud penetration is= 0.20326 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70229 The RRMSE value at dipole order= 0.08322 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68800 The RRMSE value at dipole order with cloud penetration= 0.08153 ****************************************************** 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.