380 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.142700 0.000000 0.000000 }, { 0.000000 18.142700 0.000000 }, { 0.000000 0.000000 35.410000 }] Cu 9.199256 7.743123 25.208025 0.888125 Cu 8.943444 10.399577 25.208025 0.888090 Cu 1.328227 18.014794 7.503025 0.888022 Cu 16.814473 0.127906 7.503025 0.888199 Cu 7.743123 8.943444 10.201975 0.888084 Cu 10.399577 9.199256 10.201975 0.888150 Cu 18.014794 16.814473 27.906975 0.888131 Cu 0.127906 1.328227 27.906975 0.888099 H 14.978613 11.025319 19.093072 0.114496 H 16.662256 11.114218 17.485458 0.111566 H 16.950725 7.090167 17.559819 0.115965 H 15.267082 6.999454 19.167433 0.112381 H 1.765285 11.703856 13.098159 0.115299 H 1.803384 9.982114 14.666822 0.120177 H 16.161517 10.878363 15.743286 0.128155 H 16.123417 12.600105 14.174623 0.112841 H 11.825412 11.105147 21.833806 0.122960 H 13.461883 11.038019 20.176618 0.113400 H 13.942665 7.082910 20.810457 0.114241 H 12.306193 7.148224 22.467645 0.119686 H 16.020004 15.241682 10.630082 0.121941 H 15.994604 13.665082 12.343926 0.117069 H 1.879584 13.460069 12.212909 0.116529 H 1.904984 15.036670 10.499065 0.123959 H 3.164087 7.117381 19.093072 0.114496 H 1.480444 7.028482 17.485458 0.111566 H 1.191975 11.052533 17.559819 0.115965 H 2.875618 11.143246 19.167433 0.112381 H 16.377415 6.438844 13.098159 0.115299 H 16.339316 8.160586 14.666822 0.120177 H 1.981183 7.264337 15.743286 0.128155 H 2.019283 5.542595 14.174623 0.112841 H 6.317288 7.037553 21.833806 0.122961 H 4.680817 7.104681 20.176618 0.113400 H 4.200035 11.059790 20.810457 0.114241 H 5.836507 10.994476 22.467645 0.119686 H 2.122696 2.901018 10.630082 0.121940 H 2.148096 4.477618 12.343926 0.117069 H 16.263116 4.682631 12.212909 0.116528 H 16.237717 3.106030 10.499065 0.123960 H 16.188731 12.235437 1.388072 0.114496 H 16.099832 10.551794 35.190458 0.111566 H 1.981183 10.263325 35.264819 0.115965 H 2.071896 11.946968 1.462433 0.112381 H 15.510194 7.306065 30.803159 0.115299 H 17.231936 7.267966 32.371822 0.120177 H 16.335687 11.052533 33.448286 0.128155 H 14.613945 11.090633 31.879623 0.112841 H 16.108903 15.388638 4.128806 0.122963 H 16.176031 13.752167 2.471618 0.113400 H 1.988440 13.271385 3.105457 0.114241 H 1.923126 14.907857 4.762645 0.119687 H 11.972368 11.194046 28.335082 0.121939 H 13.548968 11.219446 30.048926 0.117069 H 13.753981 7.191766 29.917909 0.116528 H 12.177380 7.166367 28.204065 0.123959 H 1.953969 5.907263 1.388072 0.114496 H 2.042868 7.590906 35.190458 0.111566 H 16.161517 7.879375 35.264819 0.115965 H 16.070804 6.195732 1.462433 0.112381 H 2.632506 10.836635 30.803159 0.115299 H 0.910764 10.874734 32.371822 0.120177 H 1.807013 7.090167 33.448286 0.128155 H 3.528755 7.052067 31.879623 0.112841 H 2.033797 2.754062 4.128806 0.122961 H 1.966669 4.390533 2.471618 0.113400 H 16.154260 4.871315 3.105457 0.114241 H 16.219574 3.234843 4.762645 0.119687 H 6.170332 6.948654 28.335082 0.121940 H 4.593732 6.923254 30.048926 0.117069 H 4.388719 10.950934 29.917909 0.116528 H 5.965320 10.976334 28.204065 0.123958 H 11.025319 3.164087 16.316928 0.114496 H 11.114218 1.480444 17.924542 0.111566 H 7.090167 1.191975 17.850181 0.115964 H 6.999454 2.875618 16.242567 0.112381 H 11.703856 16.377415 22.311841 0.115299 H 9.982114 16.339316 20.743178 0.120177 H 10.878363 1.981183 19.666714 0.128154 H 12.600105 2.019283 21.235377 0.112841 H 11.105147 6.317288 13.576194 0.122963 H 11.038019 4.680817 15.233382 0.113399 H 7.082910 4.200035 14.599543 0.114240 H 7.148224 5.836507 12.942355 0.119687 H 15.241682 2.122696 24.779918 0.121939 H 13.665082 2.148096 23.066074 0.117068 H 13.460069 16.263116 23.197091 0.116527 H 15.036670 16.237717 24.910935 0.123959 H 7.117381 14.978613 16.316928 0.114496 H 7.028482 16.662256 17.924542 0.111565 H 11.052533 16.950725 17.850181 0.115964 H 11.143246 15.267082 16.242567 0.112381 H 6.438844 1.765285 22.311841 0.115299 H 8.160586 1.803384 20.743178 0.120177 H 7.264337 16.161517 19.666714 0.128155 H 5.542595 16.123417 21.235377 0.112841 H 7.037553 11.825412 13.576194 0.122962 H 7.104681 13.461883 15.233382 0.113399 H 11.059790 13.942665 14.599543 0.114240 H 10.994476 12.306193 12.942355 0.119687 H 2.901018 16.020004 24.779918 0.121940 H 4.477618 15.994604 23.066074 0.117068 H 4.682631 1.879584 23.197091 0.116527 H 3.106030 1.904984 24.910935 0.123958 H 12.235437 1.953969 34.021928 0.114495 H 10.551794 2.042868 0.219542 0.111565 H 10.263325 16.161517 0.145181 0.115964 H 11.946968 16.070804 33.947567 0.112381 H 7.306065 2.632506 4.606841 0.115299 H 7.267966 0.910764 3.038178 0.120177 H 11.052533 1.807013 1.961714 0.128155 H 11.090633 3.528755 3.530377 0.112841 H 15.388638 2.033797 31.281194 0.122962 H 13.752167 1.966669 32.938382 0.113399 H 13.271385 16.154260 32.304543 0.114239 H 14.907857 16.219574 30.647355 0.119687 H 11.194046 6.170332 7.074918 0.121940 H 11.219446 4.593732 5.361074 0.117068 H 7.191766 4.388719 5.492091 0.116527 H 7.166367 5.965320 7.205935 0.123959 H 5.907263 16.188731 34.021928 0.114496 H 7.590906 16.099832 0.219542 0.111565 H 7.879375 1.981183 0.145181 0.115964 H 6.195732 2.071896 33.947567 0.112381 H 10.836635 15.510194 4.606841 0.115299 H 10.874734 17.231936 3.038178 0.120177 H 7.090167 16.335687 1.961714 0.128155 H 7.052067 14.613945 3.530377 0.112841 H 2.754062 16.108903 31.281194 0.122962 H 4.390533 16.176031 32.938382 0.113399 H 4.871315 1.988440 32.304543 0.114239 H 3.234843 1.923126 30.647355 0.119686 H 6.948654 11.972368 7.074918 0.121940 H 6.923254 13.548968 5.361074 0.117068 H 10.950934 13.753981 5.492091 0.116527 H 10.976334 12.177380 7.205935 0.123959 C 14.960470 9.004222 19.284286 0.056586 C 15.375938 10.230669 18.781464 -0.136641 C 16.381044 10.285097 17.825394 -0.151231 C 16.968867 9.111264 17.365064 0.085121 C 16.551585 7.883003 17.867886 -0.147205 C 15.548294 7.830389 18.827497 -0.136024 C 10.845706 9.240077 23.377682 0.561515 C 18.012073 12.318893 13.484128 0.060603 C 1.008734 11.538757 13.629309 -0.137889 C 1.032320 10.510066 14.567674 -0.139629 C 18.057429 10.263325 15.353776 0.078656 C 16.918068 11.045276 15.208595 -0.164117 C 16.894482 12.072153 14.273771 -0.138861 C 11.908868 9.133035 22.311841 -0.014211 C 12.253580 10.294168 21.628428 -0.094671 C 13.229657 10.254254 20.636948 -0.152725 C 13.861023 9.053207 20.332422 0.077197 C 13.516312 7.893889 21.015835 -0.153216 C 12.540234 7.933803 22.003774 -0.091540 C 18.035658 15.292482 10.399917 -0.015682 C 16.827354 14.882457 10.948772 -0.087366 C 16.812840 13.940851 11.972121 -0.152391 C 18.006630 13.409270 12.443074 0.079781 C 1.072234 13.819295 11.894219 -0.150256 C 1.086748 14.760901 10.870870 -0.089329 C -0.032657 16.281259 9.295125 0.571596 C 3.182230 9.138478 19.284286 0.056587 C 2.766762 7.912031 18.781464 -0.136641 C 1.761656 7.857603 17.825394 -0.151231 C 1.173833 9.031436 17.365064 0.085121 C 1.591115 10.259697 17.867886 -0.147205 C 2.594406 10.312311 18.827497 -0.136024 C 7.296994 8.902623 23.377682 0.561515 C 0.130627 5.823807 13.484128 0.060603 C 17.133966 6.603943 13.629309 -0.137889 C 17.110380 7.632634 14.567674 -0.139629 C 0.085271 7.879375 15.353776 0.078656 C 1.224632 7.097424 15.208595 -0.164116 C 1.248218 6.070547 14.273771 -0.138861 C 6.233832 9.009665 22.311841 -0.014212 C 5.889120 7.848532 21.628428 -0.094671 C 4.913043 7.888446 20.636948 -0.152725 C 4.281677 9.089493 20.332422 0.077198 C 4.626389 10.248811 21.015835 -0.153215 C 5.602466 10.208897 22.003774 -0.091539 C 0.107042 2.850218 10.399917 -0.015682 C 1.315346 3.260243 10.948772 -0.087367 C 1.329860 4.201849 11.972121 -0.152390 C 0.136070 4.733430 12.443074 0.079781 C 17.070466 4.323405 11.894219 -0.150256 C 17.055952 3.381799 10.870870 -0.089328 C 0.032657 1.861441 9.295125 0.571596 C 0.067128 12.253580 1.579286 0.056586 C 16.983381 11.838112 1.076464 -0.136640 C 16.928953 10.833006 0.120394 -0.151232 C 18.102786 10.245183 35.070064 0.085122 C 1.188347 10.662465 0.162886 -0.147205 C 1.240961 11.665756 1.122497 -0.136023 C 17.973973 16.368344 5.672682 0.561513 C 14.895157 9.201977 31.189128 0.060603 C 15.675293 8.062616 31.334309 -0.137890 C 16.703984 8.039030 32.272674 -0.139629 C 16.950725 9.156621 33.058776 0.078655 C 16.168774 10.295982 32.913595 -0.164117 C 15.141897 10.319568 31.978771 -0.138862 C 18.081015 15.305182 4.606841 -0.014212 C 16.919882 14.960470 3.923428 -0.094671 C 16.959796 13.984393 2.931948 -0.152724 C 0.018143 13.353027 2.627422 0.077200 C 1.177461 13.697739 3.310835 -0.153214 C 1.137547 14.673816 4.298774 -0.091540 C 11.921568 9.178392 28.104917 -0.015683 C 12.331593 10.386696 28.653772 -0.087366 C 13.273199 10.401210 29.677121 -0.152390 C 13.804780 9.207420 30.148074 0.079780 C 13.394755 7.999116 29.599219 -0.150257 C 12.453149 7.984602 28.575870 -0.089328 C 10.932791 9.104007 27.000125 0.571600 C 18.075572 5.889120 1.579286 0.056586 C 1.159319 6.304588 1.076464 -0.136640 C 1.213747 7.309694 0.120394 -0.151232 C 0.039914 7.897517 35.070064 0.085122 C 16.954353 7.480235 0.162886 -0.147205 C 16.901739 6.476944 1.122497 -0.136023 C 0.168727 1.774356 5.672682 0.561514 C 3.247543 8.940723 31.189128 0.060603 C 2.467407 10.080084 31.334309 -0.137890 C 1.438716 10.103670 32.272674 -0.139629 C 1.191975 8.986079 33.058776 0.078656 C 1.973926 7.846718 32.913595 -0.164116 C 3.000803 7.823132 31.978771 -0.138862 C 0.061685 2.837518 4.606841 -0.014212 C 1.222818 3.182230 3.923428 -0.094672 C 1.182904 4.158307 2.931948 -0.152723 C -0.018143 4.789673 2.627422 0.077199 C 16.965239 4.444962 3.310835 -0.153215 C 17.005153 3.468884 4.298774 -0.091539 C 6.221132 8.964308 28.104917 -0.015682 C 5.811107 7.756004 28.653772 -0.087367 C 4.869501 7.741490 29.677121 -0.152391 C 4.337920 8.935280 30.148074 0.079780 C 4.747945 10.143584 29.599219 -0.150256 C 5.689551 10.158098 28.575870 -0.089328 C 7.209909 9.038693 27.000125 0.571599 C 0.000000 9.071350 16.348797 -0.038226 C 0.000000 9.071350 34.053797 -0.038226 C 9.004222 3.182230 16.125714 0.056585 C 10.230669 2.766762 16.628536 -0.136639 C 10.285097 1.761656 17.584606 -0.151231 C 9.111264 1.173833 18.044936 0.085119 C 7.883003 1.591115 17.542114 -0.147204 C 7.830389 2.594406 16.582503 -0.136022 C 9.240077 7.296994 12.032318 0.561511 C 12.318893 0.130627 21.925872 0.060602 C 11.538757 17.133966 21.780691 -0.137888 C 10.510066 17.110380 20.842326 -0.139628 C 10.263325 0.085271 20.056224 0.078652 C 11.045276 1.224632 20.201405 -0.164116 C 12.072153 1.248218 21.136229 -0.138861 C 9.133035 6.233832 13.098159 -0.014210 C 10.294168 5.889120 13.781572 -0.094674 C 10.254254 4.913043 14.773052 -0.152721 C 9.053207 4.281677 15.077578 0.077199 C 7.893889 4.626389 14.394165 -0.153211 C 7.933803 5.602466 13.406226 -0.091543 C 15.292482 0.107042 25.010083 -0.015680 C 14.882457 1.315346 24.461228 -0.087370 C 13.940851 1.329860 23.437879 -0.152388 C 13.409270 0.136070 22.966926 0.079778 C 13.819295 17.070466 23.515781 -0.150254 C 14.760901 17.055952 24.539130 -0.089329 C 16.281259 0.032657 26.114875 0.571597 C 9.138478 14.960470 16.125714 0.056585 C 7.912031 15.375938 16.628536 -0.136639 C 7.857603 16.381044 17.584606 -0.151230 C 9.031436 16.968867 18.044936 0.085119 C 10.259697 16.551585 17.542114 -0.147204 C 10.312311 15.548294 16.582503 -0.136022 C 8.902623 10.845706 12.032318 0.561512 C 5.823807 18.012073 21.925872 0.060602 C 6.603943 1.008734 21.780691 -0.137888 C 7.632634 1.032320 20.842326 -0.139628 C 7.879375 18.057429 20.056224 0.078652 C 7.097424 16.918068 20.201405 -0.164116 C 6.070547 16.894482 21.136229 -0.138861 C 9.009665 11.908868 13.098159 -0.014211 C 7.848532 12.253580 13.781572 -0.094674 C 7.888446 13.229657 14.773052 -0.152721 C 9.089493 13.861023 15.077578 0.077199 C 10.248811 13.516312 14.394165 -0.153212 C 10.208897 12.540234 13.406226 -0.091543 C 2.850218 18.035658 25.010083 -0.015679 C 3.260243 16.827354 24.461228 -0.087370 C 4.201849 16.812840 23.437879 -0.152387 C 4.733430 18.006630 22.966926 0.079778 C 4.323405 1.072234 23.515781 -0.150254 C 3.381799 1.086748 24.539130 -0.089330 C 1.861441 -0.032657 26.114875 0.571597 C 12.253580 18.075572 33.830714 0.056586 C 11.838112 1.159319 34.333536 -0.136639 C 10.833006 1.213747 35.289606 -0.151230 C 10.245183 0.039914 0.339936 0.085119 C 10.662465 16.954353 35.247114 -0.147203 C 11.665756 16.901739 34.287503 -0.136022 C 16.368344 0.168727 29.737318 0.561515 C 9.201977 3.247543 4.220872 0.060602 C 8.062616 2.467407 4.075691 -0.137888 C 8.039030 1.438716 3.137326 -0.139627 C 9.156621 1.191975 2.351224 0.078652 C 10.295982 1.973926 2.496405 -0.164116 C 10.319568 3.000803 3.431229 -0.138861 C 15.305182 0.061685 30.803159 -0.014213 C 14.960470 1.222818 31.486572 -0.094674 C 13.984393 1.182904 32.478052 -0.152721 C 13.353027 -0.018143 32.782578 0.077198 C 13.697739 16.965239 32.099165 -0.153211 C 14.673816 17.005153 31.111226 -0.091541 C 9.178392 6.221132 7.305083 -0.015676 C 10.386696 5.811107 6.756228 -0.087370 C 10.401210 4.869501 5.732879 -0.152388 C 9.207420 4.337920 5.261926 0.079777 C 7.999116 4.747945 5.810781 -0.150254 C 7.984602 5.689551 6.834130 -0.089331 C 9.104007 7.209909 8.409875 0.571593 C 5.889120 0.067128 33.830714 0.056586 C 6.304588 16.983381 34.333536 -0.136639 C 7.309694 16.928953 35.289606 -0.151230 C 7.897517 18.102786 0.339936 0.085119 C 7.480235 1.188347 35.247114 -0.147204 C 6.476944 1.240961 34.287503 -0.136022 C 1.774356 17.973973 29.737318 0.561514 C 8.940723 14.895157 4.220872 0.060602 C 10.080084 15.675293 4.075691 -0.137888 C 10.103670 16.703984 3.137326 -0.139628 C 8.986079 16.950725 2.351224 0.078651 C 7.846718 16.168774 2.496405 -0.164116 C 7.823132 15.141897 3.431229 -0.138861 C 2.837518 18.081015 30.803159 -0.014213 C 3.182230 16.919882 31.486572 -0.094673 C 4.158307 16.959796 32.478052 -0.152721 C 4.789673 0.018143 32.782578 0.077198 C 4.444962 1.177461 32.099165 -0.153212 C 3.468884 1.137547 31.111226 -0.091542 C 8.964308 11.921568 7.305083 -0.015676 C 7.756004 12.331593 6.756228 -0.087370 C 7.741490 13.273199 5.732879 -0.152388 C 8.935280 13.804780 5.261926 0.079777 C 10.143584 13.394755 5.810781 -0.150255 C 10.158098 12.453149 6.834130 -0.089331 C 9.038693 10.932791 8.409875 0.571593 C 9.071350 0.000000 19.061203 -0.038226 C 9.071350 0.000000 1.356203 -0.038226 O 10.482852 8.117044 23.915914 -0.537553 O 1.132104 16.591499 8.795844 -0.514951 O 10.335896 10.428424 23.604306 -0.528807 O 17.025110 16.968867 8.909156 -0.586423 O 7.659848 10.025656 23.915914 -0.537527 O 17.010596 1.551201 8.795844 -0.514983 O 7.806804 7.714276 23.604306 -0.528839 O 1.117590 1.173833 8.909156 -0.586388 O 0.954306 16.731198 6.210914 -0.537530 O 10.622551 7.939246 26.500844 -0.514982 O 16.785626 16.878154 5.899306 -0.528839 O 10.245183 10.188940 26.614156 -0.586388 O 17.188394 1.411502 6.210914 -0.537559 O 7.520149 10.203454 26.500844 -0.514944 O 1.357074 1.264546 5.899306 -0.528809 O 7.897517 7.953760 26.614156 -0.586424 O 8.117044 7.659848 11.494086 -0.537543 O 16.591499 17.010596 26.614156 -0.514961 O 10.428424 7.806804 11.805694 -0.528830 O 16.968867 1.117590 26.500844 -0.586402 O 10.025656 10.482852 11.494086 -0.537555 O 1.551201 1.132104 26.614156 -0.514957 O 7.714276 10.335896 11.805694 -0.528818 O 1.173833 17.025110 26.500844 -0.586407 O 16.731198 17.188394 29.199086 -0.537552 O 7.939246 7.520149 8.909156 -0.514956 O 16.878154 1.357074 29.510694 -0.528821 O 10.188940 7.897517 8.795844 -0.586407 O 1.411502 0.954306 29.199086 -0.537547 O 10.203454 10.622551 8.909156 -0.514963 O 1.264546 16.785626 29.510694 -0.528825 O 7.953760 10.245183 8.795844 -0.586397 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 9.199256 7.743123 25.208025 0.888125 52.039675 0.76522038E+03 0.19461253E+05 12.260791 9.627505 0.955469 2.237932 0.996407 39.937075 97.281756 0.530212 0.454226 -1.108773 0.014146 -0.125493 0.010368 0.126713 0.015165 -0.017351 0.002392 0.181477 0.224995 -0.129568 0.044837 0.084731 16.299158 19.714612 0.996354 -1.501186 7.956356 0.079589 21.226506 -0.646530 2 Cu 8.943444 10.399577 25.208025 0.888090 52.043641 0.76528908E+03 0.19463502E+05 12.261591 9.628099 0.955264 2.237859 0.996406 39.937829 97.285921 0.530181 0.454242 -1.108760 -0.014149 0.125513 0.010368 0.126733 0.015163 0.017353 -0.002391 0.181445 0.224972 -0.129548 0.044824 0.084724 16.300283 19.715987 0.996422 1.501274 7.956848 -0.079599 21.228014 0.646477 3 Cu 1.328227 18.014794 7.503025 0.888022 52.047568 0.76535791E+03 0.19465742E+05 12.262336 9.628651 0.955126 2.237806 0.996406 39.938754 97.290229 0.530154 0.454253 -1.108750 0.125524 -0.014149 0.010368 0.126744 0.015162 -0.002394 0.017352 -0.181423 0.224943 -0.129533 0.044818 0.084715 16.301324 7.957306 0.996490 -0.079612 19.717259 1.501355 21.229407 0.646182 4 Cu 16.814473 0.127906 7.503025 0.888199 52.035702 0.76515159E+03 0.19458992E+05 12.259949 9.626879 0.955731 2.238020 0.996408 39.936491 97.277847 0.530247 0.454208 -1.108788 -0.125475 0.014148 0.010369 0.126695 0.015173 0.002394 -0.017350 -0.181543 0.225065 -0.129614 0.044860 0.084753 16.297971 7.955833 0.996278 0.079583 19.713163 -1.501082 21.224917 -0.646264 5 Cu 7.743123 8.943444 10.201975 0.888084 52.044556 0.76530336E+03 0.19463965E+05 12.261754 9.628205 0.955264 2.237859 0.996407 39.938026 97.286792 0.530176 0.454243 -1.108758 -0.125517 -0.014150 -0.010368 0.126737 -0.015169 -0.002398 -0.017351 -0.181422 0.224945 -0.129534 0.044820 0.084714 16.300531 7.956945 -0.996440 -0.079612 19.716295 -1.501307 21.228352 0.646137 6 Cu 10.399577 9.199256 10.201975 0.888150 52.039891 0.76522314E+03 0.19461340E+05 12.260813 9.627514 0.955510 2.237944 0.996407 39.937179 97.282049 0.530212 0.454225 -1.108773 0.125496 0.014151 -0.010369 0.126716 -0.015173 0.002399 0.017350 -0.181462 0.224985 -0.129560 0.044834 0.084727 16.299199 7.956368 -0.996354 0.079600 19.714665 1.501198 21.226565 -0.646176 7 Cu 18.014794 16.814473 27.906975 0.888131 52.041029 0.76524255E+03 0.19461986E+05 12.261085 9.627717 0.955410 2.237913 0.996407 39.937197 97.282938 0.530199 0.454233 -1.108767 -0.014148 -0.125504 -0.010369 0.126724 -0.015174 -0.017350 -0.002397 0.181447 0.224968 -0.129551 0.044830 0.084721 16.299581 19.715132 -0.996378 -1.501237 7.956536 -0.079602 21.227074 -0.646305 8 Cu 0.127906 1.328227 27.906975 0.888099 52.043365 0.76528279E+03 0.19463302E+05 12.261553 9.628061 0.955284 2.237869 0.996407 39.937639 97.285347 0.530181 0.454242 -1.108760 0.014149 0.125512 -0.010368 0.126732 -0.015171 0.017351 0.002397 0.181426 0.224949 -0.129537 0.044821 0.084715 16.300242 19.715941 -0.996421 1.501291 7.956824 0.079608 21.227963 0.646264 9 H 14.978613 11.025319 19.093072 0.114496 1.127221 0.79158293E+01 0.75947492E+02 1.658425 1.543362 -0.943175 2.428852 0.998451 3.223273 8.347854 0.565742 1.128419 -0.746600 -0.013438 0.032929 0.011192 0.037285 -0.001941 -0.009824 -0.000885 -0.022325 -0.023910 -0.017526 0.002211 0.015315 1.733143 1.765946 -0.297564 -0.426849 1.805109 0.226519 1.628375 -0.000008 10 H 16.662256 11.114218 17.485458 0.111566 1.179964 0.86214272E+01 0.84950866E+02 1.742561 1.636329 -0.995329 2.397447 0.997932 3.389223 9.050648 0.533733 1.164645 -0.736811 0.008293 0.036408 -0.010366 0.038753 -0.003656 -0.007322 0.001034 -0.020545 -0.039199 -0.017106 -0.000511 0.017618 1.825397 1.624600 0.227727 -0.280078 1.937756 -0.347444 1.913836 -0.000001 11 H 16.950725 7.090167 17.559819 0.115965 1.245554 0.93931874E+01 0.94806479E+02 1.834085 1.733083 -1.048808 2.380489 0.997474 3.424408 9.333995 0.506085 1.199105 -0.729562 0.013974 -0.034281 -0.007698 0.037812 -0.001562 -0.009260 -0.001809 -0.024317 -0.038921 -0.019424 0.000627 0.018798 1.904405 1.885179 -0.315236 -0.345709 2.055527 0.285966 1.772509 -0.000001 12 H 15.267082 6.999454 19.167433 0.112381 1.156958 0.82639580E+01 0.80036791E+02 1.679466 1.573374 -0.858209 2.466297 0.998948 3.232220 8.373346 0.562986 1.123329 -0.748457 -0.008872 -0.033880 0.011624 0.036901 -0.001901 -0.011709 -0.001037 -0.021297 -0.024700 -0.019247 0.004313 0.014934 1.734802 1.622833 0.264368 -0.327148 1.956218 -0.277502 1.625355 0.000003 13 H 1.765285 11.703856 13.098159 0.115299 1.116506 0.78659835E+01 0.75302996E+02 1.644033 1.536943 -0.865747 2.465741 0.999087 3.197781 8.255802 0.568137 1.126144 -0.747444 0.032260 0.002084 -0.020764 0.038421 -0.007003 -0.008223 -0.007801 0.016763 -0.019380 -0.017621 0.002013 0.015608 1.709354 1.821969 0.130758 -0.372609 1.589399 -0.338001 1.716695 -0.000003 14 H 1.803384 9.982114 14.666822 0.120177 1.193072 0.89176175E+01 0.88835041E+02 1.781702 1.688517 -1.022975 2.398286 0.997501 3.357391 9.088259 0.512835 1.198929 -0.729670 0.032901 -0.019806 0.000622 0.038408 -0.008062 -0.008472 -0.009530 0.019606 -0.019315 -0.020160 0.003013 0.017148 1.848564 2.038356 -0.401244 0.086708 1.922092 -0.224583 1.585244 -0.000000 15 H 16.161517 10.878363 15.743286 0.128155 1.156757 0.82810365E+01 0.81609688E+02 1.797620 1.662781 -1.501985 2.201153 0.996112 3.397347 9.381305 0.496401 1.252036 -0.716239 -0.028643 -0.001095 0.016832 0.033241 -0.008945 -0.003172 -0.001969 0.014496 -0.025438 -0.011167 -0.004755 0.015922 1.916446 1.964591 0.134584 -0.491669 1.575131 -0.351108 2.209616 -0.000001 16 H 16.123417 12.600105 14.174623 0.112841 1.144958 0.81106721E+01 0.78182832E+02 1.665639 1.556597 -0.859921 2.464977 0.999035 3.226413 8.337737 0.567185 1.120281 -0.748990 -0.032509 0.019220 -0.001465 0.037794 -0.007540 -0.008368 -0.009540 0.014845 -0.019006 -0.019157 0.004301 0.014855 1.728714 1.889166 -0.402007 0.073291 1.755986 -0.287772 1.540991 0.000003 17 H 11.825412 11.105147 21.833806 0.122960 1.137426 0.81358336E+01 0.78654447E+02 1.675382 1.572458 -0.935903 2.439135 0.998521 3.212459 8.372173 0.555901 1.139692 -0.744185 -0.018747 0.036908 0.008195 0.042199 -0.005531 -0.006062 -0.003877 -0.023315 -0.027572 -0.015626 -0.002111 0.017737 1.731685 1.667047 -0.349976 -0.259085 2.001055 0.157309 1.526955 0.000396 18 H 13.461883 11.038019 20.176618 0.113400 1.129138 0.79821684E+01 0.76798257E+02 1.663990 1.553615 -0.873729 2.458984 0.998963 3.239190 8.420247 0.561408 1.133959 -0.745159 0.006467 0.032640 -0.015900 0.036878 -0.004083 -0.010049 -0.005240 -0.022009 -0.020289 -0.018564 0.002798 0.015766 1.726561 1.627955 0.134550 -0.364844 1.847184 -0.313920 1.704544 -0.000097 19 H 13.942665 7.082910 20.810457 0.114241 1.149379 0.82316499E+01 0.79793841E+02 1.682453 1.578222 -0.888916 2.452744 0.998876 3.255235 8.487981 0.556856 1.134699 -0.745191 0.015555 -0.032287 -0.005620 0.036277 -0.004451 -0.011103 -0.005014 -0.020530 -0.019342 -0.019219 0.004341 0.014878 1.731300 1.674139 -0.298554 -0.301560 1.953754 0.140643 1.566006 0.000060 20 H 12.306193 7.148224 22.467645 0.119686 1.155711 0.82863056E+01 0.80433401E+02 1.692034 1.586337 -0.905501 2.450749 0.998748 3.215161 8.381299 0.554076 1.138836 -0.744728 -0.010314 -0.035321 0.020417 0.042081 -0.002449 -0.007637 -0.006572 -0.022877 -0.019062 -0.016270 -0.000238 0.016507 1.751484 1.548548 0.186702 -0.279372 1.983193 -0.363268 1.722713 -0.000177 21 H 16.020004 15.241682 10.630082 0.121941 1.200287 0.87083510E+01 0.85586294E+02 1.742529 1.633389 -0.912445 2.453041 0.998641 3.212728 8.427057 0.542454 1.148880 -0.743097 -0.037766 0.016125 -0.013223 0.043141 -0.002411 -0.000114 -0.008187 0.025915 -0.023679 -0.016759 -0.000386 0.017145 1.794981 2.064124 -0.294329 0.264870 1.665434 -0.300566 1.655386 -0.000170 22 H 15.994604 13.665082 12.343926 0.117069 1.136896 0.80529202E+01 0.77608946E+02 1.668712 1.559500 -0.896651 2.451950 0.998827 3.223611 8.372266 0.561176 1.132528 -0.745789 -0.033462 -0.009373 0.012042 0.036777 -0.001554 -0.000898 -0.011612 0.024037 -0.021435 -0.019513 0.003821 0.015692 1.732078 1.976894 0.211324 -0.289437 1.551401 -0.325022 1.667938 0.000084 23 H 1.879584 13.460069 12.212909 0.116529 1.129166 0.79767351E+01 0.76676655E+02 1.660006 1.550564 -0.876535 2.460404 0.999037 3.216560 8.337642 0.563745 1.130278 -0.746312 0.034380 -0.011993 0.010156 0.037802 -0.001418 -0.000809 -0.010459 0.024824 -0.020156 -0.018484 0.002630 0.015855 1.725228 1.914998 -0.248530 0.239432 1.672570 -0.359191 1.588114 -0.000061 24 H 1.904984 15.036670 10.499065 0.123959 1.171659 0.84510729E+01 0.82416968E+02 1.710014 1.604458 -0.933260 2.442102 0.998654 3.199417 8.352951 0.549826 1.142289 -0.744351 0.038432 0.011094 -0.015495 0.042898 -0.000576 -0.002328 -0.006049 0.027149 -0.028188 -0.015320 -0.003147 0.018467 1.765198 2.009184 0.229987 -0.303608 1.596202 -0.305259 1.690209 0.000419 25 H 3.164087 7.117381 19.093072 0.114496 1.127223 0.79158511E+01 0.75947763E+02 1.658428 1.543365 -0.943178 2.428851 0.998451 3.223277 8.347871 0.565741 1.128420 -0.746599 0.013438 -0.032929 0.011192 0.037285 -0.001940 0.009824 0.000885 -0.022325 -0.023910 -0.017526 0.002211 0.015315 1.733147 1.765950 -0.297565 0.426851 1.805113 -0.226520 1.628378 0.000007 26 H 1.480444 7.028482 17.485458 0.111566 1.179965 0.86214354E+01 0.84950967E+02 1.742562 1.636330 -0.995331 2.397446 0.997932 3.389225 9.050654 0.533733 1.164645 -0.736811 -0.008293 -0.036408 -0.010366 0.038753 -0.003656 0.007322 -0.001034 -0.020545 -0.039199 -0.017106 -0.000511 0.017618 1.825398 1.624601 0.227727 0.280078 1.937757 0.347444 1.913837 -0.000001 27 H 1.191975 11.052533 17.559819 0.115965 1.245553 0.93931796E+01 0.94806384E+02 1.834084 1.733083 -1.048807 2.380489 0.997474 3.424406 9.333990 0.506085 1.199106 -0.729562 -0.013974 0.034281 -0.007698 0.037812 -0.001562 0.009260 0.001809 -0.024317 -0.038921 -0.019424 0.000627 0.018798 1.904404 1.885178 -0.315236 0.345709 2.055526 -0.285966 1.772509 -0.000001 28 H 2.875618 11.143246 19.167433 0.112381 1.156956 0.82639442E+01 0.80036621E+02 1.679464 1.573372 -0.858206 2.466298 0.998948 3.232218 8.373338 0.562986 1.123329 -0.748457 0.008872 0.033880 0.011624 0.036901 -0.001901 0.011709 0.001037 -0.021297 -0.024700 -0.019247 0.004313 0.014934 1.734800 1.622831 0.264368 0.327147 1.956215 0.277502 1.625354 -0.000005 29 H 16.377415 6.438844 13.098159 0.115299 1.116505 0.78659790E+01 0.75302940E+02 1.644033 1.536943 -0.865747 2.465742 0.999088 3.197780 8.255798 0.568137 1.126144 -0.747444 -0.032260 -0.002084 -0.020764 0.038421 -0.007003 0.008223 0.007801 0.016763 -0.019380 -0.017621 0.002013 0.015608 1.709354 1.821968 0.130758 0.372609 1.589398 0.338001 1.716695 0.000001 30 H 16.339316 8.160586 14.666822 0.120177 1.193072 0.89176096E+01 0.88834937E+02 1.781701 1.688516 -1.022974 2.398287 0.997501 3.357390 9.088253 0.512835 1.198928 -0.729670 -0.032901 0.019806 0.000622 0.038408 -0.008062 0.008472 0.009530 0.019606 -0.019315 -0.020160 0.003013 0.017148 1.848562 2.038354 -0.401244 -0.086707 1.922090 0.224583 1.585243 -0.000001 31 H 1.981183 7.264337 15.743286 0.128155 1.156758 0.82810460E+01 0.81609804E+02 1.797620 1.662782 -1.501986 2.201152 0.996112 3.397349 9.381311 0.496401 1.252036 -0.716240 0.028643 0.001095 0.016832 0.033241 -0.008945 0.003172 0.001969 0.014496 -0.025437 -0.011167 -0.004755 0.015922 1.916447 1.964592 0.134584 0.491670 1.575132 0.351108 2.209617 -0.000001 32 H 2.019283 5.542595 14.174623 0.112841 1.144958 0.81106718E+01 0.78182816E+02 1.665638 1.556596 -0.859922 2.464977 0.999035 3.226414 8.337735 0.567186 1.120279 -0.748991 0.032509 -0.019220 -0.001466 0.037794 -0.007540 0.008368 0.009540 0.014845 -0.019006 -0.019157 0.004301 0.014855 1.728713 1.889165 -0.402007 -0.073290 1.755985 0.287771 1.540990 -0.000004 33 H 6.317288 7.037553 21.833806 0.122961 1.137404 0.81356354E+01 0.78652032E+02 1.675359 1.572438 -0.935879 2.439148 0.998521 3.212428 8.372059 0.555905 1.139690 -0.744185 0.018747 -0.036908 0.008195 0.042199 -0.005531 0.006062 0.003877 -0.023314 -0.027571 -0.015626 -0.002110 0.017736 1.731661 1.667024 -0.349969 0.259079 2.001025 -0.157306 1.526935 -0.000397 34 H 4.680817 7.104681 20.176618 0.113400 1.129143 0.79822099E+01 0.76798760E+02 1.663995 1.553619 -0.873732 2.458982 0.998963 3.239198 8.420275 0.561407 1.133959 -0.745158 -0.006467 -0.032640 -0.015900 0.036878 -0.004083 0.010049 0.005241 -0.022009 -0.020289 -0.018565 0.002798 0.015766 1.726566 1.627959 0.134550 0.364846 1.847190 0.313921 1.704549 0.000095 35 H 4.200035 11.059790 20.810457 0.114241 1.149380 0.82316647E+01 0.79794027E+02 1.682455 1.578224 -0.888916 2.452744 0.998876 3.255237 8.487991 0.556856 1.134699 -0.745190 -0.015555 0.032287 -0.005620 0.036277 -0.004451 0.011103 0.005014 -0.020530 -0.019342 -0.019219 0.004341 0.014878 1.731302 1.674142 -0.298555 0.301561 1.953756 -0.140643 1.566008 -0.000061 36 H 5.836507 10.994476 22.467645 0.119686 1.155721 0.82864011E+01 0.80434586E+02 1.692046 1.586348 -0.905510 2.450744 0.998748 3.215175 8.381358 0.554073 1.138838 -0.744727 0.010314 0.035322 0.020416 0.042081 -0.002449 0.007637 0.006572 -0.022877 -0.019063 -0.016270 -0.000238 0.016508 1.751498 1.548559 0.186704 0.279376 1.983209 0.363273 1.722726 0.000176 37 H 2.122696 2.901018 10.630082 0.121940 1.200303 0.87084944E+01 0.85588031E+02 1.742540 1.633400 -0.912466 2.453030 0.998641 3.212752 8.427128 0.542454 1.148876 -0.743097 0.037766 -0.016124 -0.013223 0.043141 -0.002411 0.000114 0.008186 0.025917 -0.023680 -0.016759 -0.000387 0.017145 1.794994 2.064139 -0.294332 -0.264872 1.665445 0.300569 1.655397 0.000169 38 H 2.148096 4.477618 12.343926 0.117069 1.136895 0.80529176E+01 0.77608909E+02 1.668711 1.559500 -0.896651 2.451950 0.998827 3.223611 8.372263 0.561176 1.132527 -0.745789 0.033462 0.009373 0.012042 0.036777 -0.001554 0.000898 0.011612 0.024037 -0.021435 -0.019513 0.003821 0.015692 1.732076 1.976892 0.211324 0.289437 1.551400 0.325021 1.667937 -0.000085 39 H 16.263116 4.682631 12.212909 0.116528 1.129168 0.79767532E+01 0.76676876E+02 1.660009 1.550566 -0.876535 2.460404 0.999037 3.216563 8.337654 0.563744 1.130279 -0.746312 -0.034380 0.011993 0.010156 0.037802 -0.001418 0.000810 0.010459 0.024824 -0.020156 -0.018484 0.002630 0.015855 1.725230 1.915002 -0.248530 -0.239432 1.672573 0.359192 1.588117 0.000060 40 H 16.237717 3.106030 10.499065 0.123960 1.171640 0.84508939E+01 0.82414820E+02 1.709999 1.604444 -0.933234 2.442116 0.998654 3.199388 8.352866 0.549826 1.142294 -0.744349 -0.038432 -0.011094 -0.015496 0.042898 -0.000576 0.002328 0.006049 0.027147 -0.028186 -0.015320 -0.003146 0.018466 1.765183 2.009164 0.229985 0.303605 1.596189 0.305255 1.690195 -0.000421 41 H 16.188731 12.235437 1.388072 0.114496 1.127223 0.79158513E+01 0.75947774E+02 1.658429 1.543366 -0.943177 2.428852 0.998451 3.223276 8.347872 0.565741 1.128421 -0.746599 -0.032929 0.013438 0.011192 0.037285 -0.001941 0.000885 0.009824 0.022325 -0.023910 -0.017526 0.002211 0.015315 1.733148 1.805114 -0.297565 -0.226520 1.765951 0.426851 1.628379 0.000007 42 H 16.099832 10.551794 35.190458 0.111566 1.179965 0.86214316E+01 0.84950922E+02 1.742561 1.636330 -0.995330 2.397447 0.997932 3.389224 9.050652 0.533733 1.164645 -0.736811 -0.036408 -0.008293 -0.010366 0.038753 -0.003656 -0.001034 0.007322 0.020545 -0.039199 -0.017106 -0.000511 0.017618 1.825398 1.937757 0.227727 0.347444 1.624601 0.280078 1.913836 -0.000001 43 H 1.981183 10.263325 35.264819 0.115965 1.245553 0.93931828E+01 0.94806419E+02 1.834084 1.733083 -1.048807 2.380490 0.997474 3.424407 9.333991 0.506086 1.199105 -0.729562 0.034281 -0.013974 -0.007698 0.037812 -0.001562 0.001809 0.009260 0.024317 -0.038921 -0.019424 0.000627 0.018798 1.904404 2.055526 -0.315236 -0.285966 1.885178 0.345709 1.772508 -0.000001 44 H 2.071896 11.946968 1.462433 0.112381 1.156958 0.82639574E+01 0.80036781E+02 1.679465 1.573374 -0.858207 2.466298 0.998948 3.232220 8.373345 0.562986 1.123329 -0.748457 0.033880 0.008872 0.011624 0.036901 -0.001901 0.001037 0.011709 0.021297 -0.024700 -0.019247 0.004313 0.014934 1.734801 1.956217 0.264369 0.277502 1.622832 0.327148 1.625355 -0.000005 45 H 15.510194 7.306065 30.803159 0.115299 1.116504 0.78659638E+01 0.75302744E+02 1.644029 1.536940 -0.865746 2.465742 0.999088 3.197778 8.255785 0.568138 1.126142 -0.747445 -0.002084 -0.032260 -0.020764 0.038421 -0.007003 0.007801 0.008223 -0.016764 -0.019380 -0.017621 0.002013 0.015608 1.709350 1.589395 0.130758 0.338000 1.821965 0.372608 1.716691 0.000001 46 H 17.231936 7.267966 32.371822 0.120177 1.193072 0.89176132E+01 0.88834978E+02 1.781701 1.688516 -1.022974 2.398286 0.997501 3.357390 9.088252 0.512835 1.198928 -0.729671 0.019806 -0.032901 0.000622 0.038408 -0.008062 0.009530 0.008472 -0.019606 -0.019315 -0.020160 0.003013 0.017148 1.848562 1.922090 -0.401244 0.224583 2.038354 -0.086707 1.585243 -0.000001 47 H 16.335687 11.052533 33.448286 0.128155 1.156757 0.82810365E+01 0.81609687E+02 1.797619 1.662781 -1.501985 2.201153 0.996112 3.397347 9.381304 0.496401 1.252036 -0.716239 0.001095 0.028643 0.016832 0.033241 -0.008945 0.001969 0.003172 -0.014496 -0.025437 -0.011167 -0.004755 0.015922 1.916446 1.575131 0.134584 0.351108 1.964591 0.491669 2.209616 -0.000001 48 H 14.613945 11.090633 31.879623 0.112841 1.144957 0.81106580E+01 0.78182649E+02 1.665636 1.556595 -0.859921 2.464977 0.999035 3.226411 8.337725 0.567186 1.120279 -0.748991 -0.019220 0.032509 -0.001466 0.037794 -0.007540 0.009540 0.008368 -0.014845 -0.019006 -0.019157 0.004301 0.014855 1.728711 1.755983 -0.402006 0.287771 1.889163 -0.073290 1.540988 -0.000004 49 H 16.108903 15.388638 4.128806 0.122963 1.137393 0.81355350E+01 0.78650830E+02 1.675350 1.572429 -0.935869 2.439154 0.998521 3.212411 8.372006 0.555906 1.139692 -0.744185 -0.036908 0.018747 0.008195 0.042200 -0.005531 0.003876 0.006062 0.023314 -0.027570 -0.015626 -0.002110 0.017736 1.731651 2.001012 -0.349966 -0.157304 1.667014 0.259077 1.526926 -0.000396 50 H 16.176031 13.752167 2.471618 0.113400 1.129142 0.79821980E+01 0.76798626E+02 1.663995 1.553619 -0.873732 2.458983 0.998963 3.239194 8.420267 0.561406 1.133961 -0.745158 -0.032640 -0.006467 -0.015900 0.036878 -0.004083 0.005240 0.010049 0.022009 -0.020289 -0.018564 0.002798 0.015766 1.726566 1.847190 0.134550 0.313921 1.627959 0.364846 1.704549 0.000095 51 H 1.988440 13.271385 3.105457 0.114241 1.149379 0.82316548E+01 0.79793907E+02 1.682454 1.578223 -0.888917 2.452744 0.998876 3.255234 8.487982 0.556856 1.134700 -0.745190 0.032287 -0.015555 -0.005620 0.036277 -0.004452 0.005014 0.011103 0.020530 -0.019342 -0.019219 0.004341 0.014878 1.731301 1.953756 -0.298555 -0.140643 1.674141 0.301561 1.566007 -0.000061 52 H 1.923126 14.907857 4.762645 0.119687 1.155706 0.82862645E+01 0.80432911E+02 1.692031 1.586334 -0.905496 2.450752 0.998748 3.215151 8.381271 0.554076 1.138837 -0.744728 0.035322 0.010314 0.020417 0.042082 -0.002449 0.006572 0.007637 0.022877 -0.019063 -0.016270 -0.000238 0.016508 1.751481 1.983189 0.186702 0.363268 1.548545 0.279371 1.722710 0.000175 53 H 11.972368 11.194046 28.335082 0.121939 1.200312 0.87085763E+01 0.85589034E+02 1.742548 1.633407 -0.912476 2.453024 0.998641 3.212766 8.427173 0.542453 1.148875 -0.743098 -0.016124 0.037766 -0.013223 0.043140 -0.002410 0.008186 0.000114 -0.025917 -0.023680 -0.016759 -0.000387 0.017146 1.795002 1.665453 -0.294334 0.300571 2.064149 -0.264874 1.655404 0.000169 54 H 13.548968 11.219446 30.048926 0.117069 1.136893 0.80528989E+01 0.77608671E+02 1.668708 1.559497 -0.896649 2.451951 0.998827 3.223608 8.372248 0.561177 1.132526 -0.745790 0.009373 0.033462 0.012042 0.036777 -0.001555 0.011612 0.000898 -0.024037 -0.021435 -0.019513 0.003821 0.015692 1.732073 1.551398 0.211324 0.325020 1.976888 0.289436 1.667934 -0.000085 55 H 13.753981 7.191766 29.917909 0.116528 1.129168 0.79767488E+01 0.76676805E+02 1.660007 1.550564 -0.876536 2.460403 0.999037 3.216563 8.337646 0.563746 1.130276 -0.746312 0.011993 -0.034380 0.010156 0.037802 -0.001418 0.010459 0.000810 -0.024824 -0.020156 -0.018484 0.002630 0.015855 1.725228 1.672570 -0.248530 0.359191 1.914999 -0.239432 1.588115 0.000060 56 H 12.177380 7.166367 28.204065 0.123959 1.171643 0.84509211E+01 0.82415101E+02 1.709997 1.604442 -0.933240 2.442111 0.998654 3.199396 8.352871 0.549829 1.142287 -0.744351 -0.011094 -0.038432 -0.015496 0.042898 -0.000576 0.006049 0.002328 -0.027147 -0.028186 -0.015320 -0.003146 0.018466 1.765180 1.596187 0.229984 0.305254 2.009161 0.303604 1.690192 -0.000421 57 H 1.953969 5.907263 1.388072 0.114496 1.127223 0.79158517E+01 0.75947768E+02 1.658428 1.543365 -0.943177 2.428852 0.998451 3.223277 8.347870 0.565742 1.128420 -0.746599 0.032929 -0.013437 0.011192 0.037285 -0.001940 -0.000885 -0.009824 0.022325 -0.023910 -0.017526 0.002211 0.015315 1.733147 1.805113 -0.297565 0.226520 1.765950 -0.426851 1.628378 -0.000008 58 H 2.042868 7.590906 35.190458 0.111566 1.179965 0.86214310E+01 0.84950910E+02 1.742561 1.636330 -0.995330 2.397447 0.997932 3.389224 9.050650 0.533733 1.164645 -0.736811 0.036408 0.008293 -0.010366 0.038753 -0.003656 0.001034 -0.007322 0.020545 -0.039199 -0.017106 -0.000511 0.017618 1.825397 1.937756 0.227727 -0.347444 1.624600 -0.280078 1.913836 -0.000001 59 H 16.161517 7.879375 35.264819 0.115965 1.245553 0.93931791E+01 0.94806376E+02 1.834084 1.733083 -1.048807 2.380489 0.997474 3.424406 9.333989 0.506085 1.199105 -0.729562 -0.034281 0.013974 -0.007698 0.037812 -0.001561 -0.001809 -0.009260 0.024317 -0.038921 -0.019424 0.000627 0.018798 1.904404 2.055526 -0.315236 0.285966 1.885178 -0.345709 1.772508 -0.000001 60 H 16.070804 6.195732 1.462433 0.112381 1.156957 0.82639494E+01 0.80036685E+02 1.679465 1.573373 -0.858206 2.466298 0.998948 3.232218 8.373339 0.562986 1.123329 -0.748457 -0.033880 -0.008872 0.011624 0.036901 -0.001901 -0.001037 -0.011709 0.021297 -0.024700 -0.019247 0.004313 0.014934 1.734801 1.956217 0.264368 -0.277502 1.622831 -0.327147 1.625354 0.000003 61 H 2.632506 10.836635 30.803159 0.115299 1.116503 0.78659620E+01 0.75302727E+02 1.644030 1.536941 -0.865745 2.465742 0.999088 3.197777 8.255784 0.568138 1.126143 -0.747445 0.002084 0.032260 -0.020764 0.038421 -0.007003 -0.007801 -0.008223 -0.016763 -0.019379 -0.017621 0.002013 0.015608 1.709351 1.589395 0.130758 -0.338000 1.821965 -0.372608 1.716692 -0.000003 62 H 0.910764 10.874734 32.371822 0.120177 1.193070 0.89175986E+01 0.88834791E+02 1.781699 1.688514 -1.022973 2.398287 0.997501 3.357388 9.088243 0.512836 1.198927 -0.729671 -0.019806 0.032901 0.000622 0.038408 -0.008062 -0.009530 -0.008472 -0.019606 -0.019315 -0.020160 0.003013 0.017148 1.848560 1.922088 -0.401243 -0.224583 2.038352 0.086707 1.585241 -0.000000 63 H 1.807013 7.090167 33.448286 0.128155 1.156757 0.82810422E+01 0.81609748E+02 1.797619 1.662781 -1.501985 2.201153 0.996112 3.397348 9.381304 0.496401 1.252035 -0.716240 -0.001095 -0.028643 0.016832 0.033241 -0.008945 -0.001969 -0.003172 -0.014496 -0.025438 -0.011167 -0.004755 0.015922 1.916446 1.575131 0.134584 -0.351108 1.964590 -0.491669 2.209615 -0.000001 64 H 3.528755 7.052067 31.879623 0.112841 1.144956 0.81106536E+01 0.78182585E+02 1.665635 1.556593 -0.859921 2.464977 0.999035 3.226411 8.337720 0.567187 1.120278 -0.748991 0.019220 -0.032509 -0.001466 0.037794 -0.007540 -0.009540 -0.008368 -0.014845 -0.019006 -0.019157 0.004301 0.014855 1.728710 1.755981 -0.402005 -0.287771 1.889161 0.073290 1.540987 0.000003 65 H 2.033797 2.754062 4.128806 0.122961 1.137417 0.81357526E+01 0.78653460E+02 1.675373 1.572450 -0.935894 2.439140 0.998521 3.212444 8.372120 0.555903 1.139691 -0.744185 0.036908 -0.018747 0.008194 0.042200 -0.005531 -0.003877 -0.006062 0.023315 -0.027571 -0.015626 -0.002111 0.017737 1.731676 2.001043 -0.349973 0.157308 1.667037 -0.259082 1.526946 0.000395 66 H 1.966669 4.390533 2.471618 0.113400 1.129140 0.79821845E+01 0.76798454E+02 1.663993 1.553617 -0.873731 2.458983 0.998963 3.239192 8.420256 0.561407 1.133960 -0.745158 0.032640 0.006467 -0.015900 0.036878 -0.004083 -0.005240 -0.010049 0.022009 -0.020289 -0.018564 0.002798 0.015766 1.726563 1.847187 0.134550 -0.313921 1.627957 -0.364845 1.704547 -0.000097 67 H 16.154260 4.871315 3.105457 0.114241 1.149378 0.82316434E+01 0.79793760E+02 1.682452 1.578221 -0.888916 2.452744 0.998876 3.255233 8.487974 0.556856 1.134699 -0.745191 -0.032287 0.015555 -0.005620 0.036277 -0.004452 -0.005014 -0.011103 0.020530 -0.019342 -0.019219 0.004341 0.014878 1.731299 1.953754 -0.298554 0.140642 1.674138 -0.301560 1.566005 0.000060 68 H 16.219574 3.234843 4.762645 0.119687 1.155694 0.82861516E+01 0.80431562E+02 1.692021 1.586325 -0.905478 2.450762 0.998748 3.215133 8.381218 0.554076 1.138841 -0.744727 -0.035322 -0.010314 0.020417 0.042082 -0.002448 -0.006572 -0.007637 0.022876 -0.019062 -0.016270 -0.000237 0.016507 1.751471 1.983177 0.186700 -0.363264 1.548537 -0.279369 1.722700 -0.000177 69 H 6.170332 6.948654 28.335082 0.121940 1.200292 0.87083979E+01 0.85586825E+02 1.742528 1.633389 -0.912454 2.453036 0.998641 3.212740 8.427077 0.542457 1.148874 -0.743098 0.016125 -0.037766 -0.013223 0.043140 -0.002411 -0.008187 -0.000114 -0.025915 -0.023679 -0.016759 -0.000386 0.017145 1.794981 1.665434 -0.294329 -0.300566 2.064124 0.264869 1.655385 -0.000170 70 H 4.593732 6.923254 30.048926 0.117069 1.136894 0.80529060E+01 0.77608756E+02 1.668709 1.559497 -0.896650 2.451951 0.998827 3.223609 8.372251 0.561177 1.132525 -0.745790 -0.009373 -0.033462 0.012042 0.036777 -0.001554 -0.011612 -0.000898 -0.024037 -0.021435 -0.019513 0.003821 0.015692 1.732074 1.551398 0.211324 -0.325020 1.976889 -0.289437 1.667934 0.000084 71 H 4.388719 10.950934 29.917909 0.116528 1.129166 0.79767349E+01 0.76676634E+02 1.660005 1.550562 -0.876534 2.460404 0.999037 3.216561 8.337637 0.563746 1.130276 -0.746312 -0.011992 0.034380 0.010156 0.037802 -0.001418 -0.010459 -0.000810 -0.024824 -0.020156 -0.018484 0.002630 0.015855 1.725226 1.672569 -0.248529 -0.359191 1.914996 0.239431 1.588113 -0.000061 72 H 5.965320 10.976334 28.204065 0.123958 1.171668 0.84511460E+01 0.82417864E+02 1.710022 1.604465 -0.933266 2.442098 0.998654 3.199429 8.352993 0.549825 1.142289 -0.744350 0.011094 0.038432 -0.015495 0.042898 -0.000576 -0.006049 -0.002328 -0.027149 -0.028188 -0.015320 -0.003147 0.018467 1.765207 1.596210 0.229989 -0.305261 2.009194 -0.303610 1.690217 0.000419 73 H 11.025319 3.164087 16.316928 0.114496 1.127223 0.79158540E+01 0.75947813E+02 1.658430 1.543366 -0.943179 2.428851 0.998451 3.223276 8.347875 0.565740 1.128422 -0.746599 0.032929 0.013438 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0.93932236E+01 0.94806946E+02 1.834090 1.733088 -1.048811 2.380488 0.997474 3.424413 9.334017 0.506084 1.199106 -0.729562 0.013974 0.034281 0.007698 0.037812 0.001561 0.009260 -0.001809 -0.024317 -0.038921 -0.019424 0.000627 0.018798 1.904410 1.885184 0.315238 0.345711 2.055533 0.285968 1.772514 -0.000001 124 H 6.195732 2.071896 33.947567 0.112381 1.156961 0.82639873E+01 0.80037163E+02 1.679470 1.573378 -0.858211 2.466296 0.998948 3.232224 8.373367 0.562984 1.123331 -0.748457 -0.008872 0.033880 -0.011624 0.036901 0.001901 0.011709 -0.001037 -0.021297 -0.024700 -0.019247 0.004313 0.014934 1.734807 1.622837 -0.264370 0.327150 1.956224 -0.277504 1.625360 -0.000005 125 H 10.836635 15.510194 4.606841 0.115299 1.116503 0.78659622E+01 0.75302750E+02 1.644032 1.536942 -0.865746 2.465743 0.999088 3.197776 8.255790 0.568136 1.126146 -0.747444 0.032260 -0.002084 0.020764 0.038421 0.007003 0.008223 -0.007801 0.016763 -0.019380 -0.017621 0.002013 0.015608 1.709353 1.821968 -0.130758 0.372609 1.589398 -0.338001 1.716694 0.000001 126 H 10.874734 17.231936 3.038178 0.120177 1.193069 0.89175902E+01 0.88834703E+02 1.781700 1.688515 -1.022971 2.398289 0.997501 3.357385 9.088240 0.512835 1.198929 -0.729670 0.032901 0.019807 -0.000622 0.038408 0.008062 0.008472 -0.009530 0.019606 -0.019315 -0.020160 0.003013 0.017148 1.848561 2.038353 0.401244 -0.086708 1.922089 -0.224583 1.585242 -0.000001 127 H 7.090167 16.335687 1.961714 0.128155 1.156756 0.82810362E+01 0.81609691E+02 1.797620 1.662782 -1.501991 2.201151 0.996112 3.397346 9.381305 0.496400 1.252037 -0.716239 -0.028643 0.001095 -0.016832 0.033241 0.008945 0.003172 -0.001969 0.014496 -0.025437 -0.011167 -0.004755 0.015922 1.916447 1.964592 -0.134584 0.491670 1.575132 -0.351109 2.209617 -0.000001 128 H 7.052067 14.613945 3.530377 0.112841 1.144958 0.81106682E+01 0.78182784E+02 1.665639 1.556597 -0.859925 2.464976 0.999035 3.226412 8.337734 0.567185 1.120281 -0.748990 -0.032509 -0.019220 0.001466 0.037794 0.007540 0.008368 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0.80529327E+01 0.77609078E+02 1.668712 1.559500 -0.896653 2.451949 0.998827 3.223613 8.372265 0.561177 1.132526 -0.745790 -0.033462 0.009374 -0.012042 0.036777 0.001554 0.000898 -0.011613 0.024037 -0.021435 -0.019513 0.003821 0.015692 1.732078 1.976894 -0.211325 0.289438 1.551401 -0.325022 1.667938 -0.000085 135 H 10.950934 13.753981 5.492091 0.116527 1.129171 0.79767769E+01 0.76677169E+02 1.660013 1.550569 -0.876537 2.460403 0.999037 3.216567 8.337671 0.563743 1.130280 -0.746311 0.034380 0.011993 -0.010156 0.037802 0.001418 0.000809 -0.010459 0.024824 -0.020156 -0.018485 0.002630 0.015855 1.725235 1.915006 0.248532 -0.239434 1.672577 -0.359194 1.588121 0.000060 136 H 10.976334 12.177380 7.205935 0.123959 1.171652 0.84510066E+01 0.82416207E+02 1.710012 1.604456 -0.933256 2.442105 0.998654 3.199404 8.352927 0.549824 1.142295 -0.744349 0.038432 -0.011094 0.015496 0.042898 0.000576 0.002328 -0.006049 0.027148 -0.028187 -0.015320 -0.003147 0.018467 1.765196 2.009181 -0.229987 0.303607 1.596201 -0.305258 1.690207 -0.000421 137 C 14.960470 9.004222 19.284286 0.056586 41.372557 0.42995168E+03 0.10024284E+05 10.571260 6.932958 -0.145694 1.955997 0.999301 27.021548 75.968424 0.626648 0.419227 -1.068335 0.012863 -0.004798 -0.005840 0.014919 0.000231 -0.026435 -0.007572 0.007551 0.002320 -0.025735 -0.003692 0.029427 15.859850 19.502965 -0.490794 -13.064468 10.155693 0.032742 17.920892 -0.000011 138 C 15.375938 10.230669 18.781464 -0.136641 37.956519 0.42844097E+03 0.10032877E+05 9.895280 6.900432 0.113930 2.002827 0.999745 29.469094 84.468960 0.627594 0.416767 -1.064298 0.021257 -0.004147 -0.016351 0.027137 -0.019011 -0.003278 0.011600 -0.028501 -0.036226 -0.018985 -0.013935 0.032920 13.429725 15.978376 0.753857 -10.149301 9.393948 -1.179865 14.916851 -0.000003 139 C 16.381044 10.285097 17.825394 -0.151231 38.613497 0.44641458E+03 0.10582025E+05 10.041298 7.079231 0.003821 1.969062 0.999516 29.909634 86.798835 0.613777 0.420983 -1.059586 -0.014231 -0.006711 0.028345 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6.925764 0.090037 1.994989 0.999715 29.584528 85.010305 0.624793 0.417953 -1.063001 0.021208 0.009357 -0.015413 0.027837 0.011907 -0.005408 -0.014857 -0.045024 -0.045299 -0.020703 -0.016999 0.037703 12.647453 15.053738 -0.585107 -9.005195 9.553819 0.293364 13.334802 0.000017 143 C 10.845706 9.240077 23.377682 0.561515 26.645496 0.29470900E+03 0.63380987E+04 8.325227 6.090086 -0.012927 2.040267 0.999625 23.168135 65.415036 0.603470 0.471938 -1.023081 -0.046756 -0.000753 0.042243 0.063017 0.012140 0.104091 0.002747 0.028094 0.039217 -0.094463 -0.020760 0.115223 10.967173 12.390335 -0.141861 -7.513351 7.802184 -0.642432 12.708999 -0.002493 144 C 18.012073 12.318893 13.484128 0.060603 42.051772 0.42617836E+03 0.99179298E+04 10.689376 6.907995 -0.147872 1.956616 0.999278 26.943073 75.764825 0.626805 0.419898 -1.067531 -0.000532 -0.014881 0.004109 0.015447 0.000546 0.001257 -0.027908 -0.003511 -0.000757 -0.027179 -0.001572 0.028751 16.207671 10.170898 -0.747232 -1.421524 19.583593 -13.086065 18.868521 0.000017 145 C 1.008734 11.538757 13.629309 -0.137889 37.125600 0.43050367E+03 0.10095718E+05 9.743991 6.929376 0.097389 1.998152 0.999704 29.515905 84.730610 0.624458 0.418256 -1.063094 -0.005309 -0.022908 0.012915 0.026828 0.007505 -0.023692 -0.001307 0.033869 -0.020811 -0.021576 -0.013566 0.035142 12.811439 9.372611 -1.657296 -0.366863 15.610547 -8.917265 13.451160 -0.000045 146 C 1.032320 10.510066 14.567674 -0.139629 36.508466 0.44191264E+03 0.10458302E+05 9.673757 7.051323 0.012240 1.972799 0.999572 29.855642 86.829272 0.613402 0.421926 -1.058032 -0.008140 0.015033 -0.026927 0.031895 -0.017310 0.001666 0.008442 0.032798 -0.040194 -0.023915 -0.006706 0.030621 12.490928 9.460034 -0.319583 -1.632763 14.417440 -8.135862 13.595312 0.000019 147 C 18.057429 10.263325 15.353776 0.078656 37.870192 0.45368231E+03 0.10768319E+05 10.077388 7.229726 -0.341385 1.899082 0.998639 27.393617 78.841591 0.597292 0.432039 -1.055624 -0.008901 -0.021146 0.001935 0.023024 0.010857 0.006336 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2.010801 0.999106 27.026980 75.129159 0.642648 0.409674 -1.077878 0.024263 -0.007947 -0.029041 0.038668 0.003550 -0.008576 -0.006856 -0.003510 -0.013577 -0.011799 -0.000968 0.012768 14.183475 16.134205 -0.841143 -10.749347 10.002844 -0.477058 16.413377 -0.001306 151 C 12.253580 10.294168 21.628428 -0.094671 35.551145 0.41992300E+03 0.97926801E+04 9.483548 6.869860 0.012726 1.975633 0.999596 29.092007 83.451984 0.623185 0.421461 -1.060399 0.011290 -0.016562 -0.010517 0.022636 -0.016366 0.007351 0.009019 -0.025138 -0.051249 -0.025724 -0.003984 0.029708 12.164335 13.221528 -0.166737 -8.176581 9.647811 -1.163313 13.623665 -0.000629 152 C 13.229657 10.254254 20.636948 -0.152725 37.589564 0.43977834E+03 0.10376792E+05 9.846644 7.029556 0.059239 1.985125 0.999627 29.811706 86.072431 0.616061 0.421360 -1.060264 -0.014080 -0.005522 0.016493 0.022377 0.008797 -0.009240 -0.025736 -0.037953 -0.037274 -0.027000 -0.013964 0.040964 12.917782 14.863232 -1.690628 -9.079438 9.774730 0.335363 14.115384 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9.846626 7.029549 0.059240 1.985125 0.999627 29.811681 86.072320 0.616061 0.421360 -1.060265 0.005522 0.014080 0.016493 0.022377 0.008797 0.025736 0.009240 0.037952 -0.037273 -0.027000 -0.013963 0.040963 12.917747 9.774719 -1.690616 -0.335352 14.863181 9.079399 14.115340 0.000584 205 C 0.018143 13.353027 2.627422 0.077200 41.421335 0.42632442E+03 0.99277021E+04 10.599839 6.925780 -0.148083 1.957007 0.999310 26.907325 75.826311 0.623403 0.421918 -1.065658 -0.004842 0.008762 0.008497 0.013131 0.002518 0.000210 0.018759 -0.008171 0.003901 -0.016632 -0.004675 0.021307 15.875257 10.402929 -0.510285 0.771094 19.052867 12.815210 18.169974 -0.000078 206 C 1.177461 13.697739 3.310835 -0.153214 37.197636 0.43922078E+03 0.10363364E+05 9.766677 7.025040 0.062552 1.985523 0.999661 29.870296 86.322470 0.616087 0.421353 -1.059960 -0.007294 0.015285 0.017396 0.024279 -0.022030 -0.008183 0.010764 0.034323 -0.054592 -0.025810 -0.013767 0.039577 12.649813 9.865909 0.358503 1.505133 13.801370 8.716536 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18.075572 5.889120 1.579286 0.056586 41.372538 0.42995171E+03 0.10024286E+05 10.571256 6.932959 -0.145695 1.955997 0.999301 27.021548 75.968427 0.626648 0.419227 -1.068334 -0.004798 0.012864 -0.005839 0.014920 0.000231 -0.007572 -0.026435 -0.007551 0.002320 -0.025735 -0.003692 0.029427 15.859835 10.155692 -0.490794 0.032742 19.502941 -13.064448 17.920872 -0.000011 216 C 1.159319 6.304588 1.076464 -0.136640 37.956530 0.42844114E+03 0.10032883E+05 9.895283 6.900435 0.113929 2.002827 0.999745 29.469103 84.469011 0.627594 0.416767 -1.064298 -0.004146 0.021258 -0.016351 0.027137 -0.019011 0.011600 -0.003278 0.028502 -0.036226 -0.018985 -0.013935 0.032920 13.429726 9.393952 0.753854 -1.179862 15.978375 -10.149299 14.916850 -0.000003 217 C 1.213747 7.309694 0.120394 -0.151232 38.613526 0.44641496E+03 0.10582037E+05 10.041304 7.079234 0.003820 1.969062 0.999516 29.909649 86.798898 0.613777 0.420984 -1.059586 -0.006711 -0.014231 0.028346 0.032420 0.003711 -0.015596 0.007262 0.038481 -0.046648 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32.735780 0.50398409E+03 0.11934922E+05 8.211941 6.937575 0.249270 2.120079 0.998886 27.538031 72.111875 0.722227 0.358121 -1.138393 0.028166 0.004455 -0.005408 0.029025 -0.042669 -0.034829 -0.024455 -0.012289 0.054053 -0.072057 0.031683 0.040374 9.801329 7.692576 -1.707477 -2.415309 10.045340 4.761531 11.666072 0.074114 375 O 16.878154 1.357074 29.510694 -0.528821 30.907978 0.49960138E+03 0.11788472E+05 7.814678 6.880260 0.414265 2.168291 0.998954 27.753875 72.208107 0.730558 0.355318 -1.142263 -0.000273 -0.010713 0.032620 0.034336 0.041282 0.024498 -0.027715 -0.005692 -0.047100 -0.062542 0.013055 0.049487 8.812842 9.641512 1.814067 -3.500453 8.050337 -1.050950 8.746678 0.060861 376 O 10.188940 7.897517 8.795844 -0.586407 38.095568 0.59033258E+03 0.14543359E+05 9.105263 7.514948 0.270244 2.099749 0.998909 29.186402 77.950965 0.693029 0.358745 -1.137910 -0.029961 0.002346 -0.024469 0.038754 0.056342 0.052628 -0.021881 -0.054829 -0.020416 -0.095226 0.027404 0.067821 11.172112 7.809363 2.559500 1.953784 13.761029 6.162397 11.945945 -0.040846 377 O 1.411502 0.954306 29.199086 -0.537547 37.433010 0.54895557E+03 0.13289866E+05 9.019825 7.260000 0.207116 2.097400 0.998875 28.150674 74.702448 0.702676 0.360054 -1.136076 0.009400 -0.015866 0.013644 0.022940 -0.046627 -0.037219 -0.038536 0.007776 0.051145 -0.083770 0.038090 0.045680 11.196540 11.707713 -2.398450 5.991564 8.052926 -3.033404 13.828981 0.051275 378 O 10.203454 10.622551 8.909156 -0.514963 32.736475 0.50399787E+03 0.11935336E+05 8.212071 6.937685 0.249251 2.120067 0.998886 27.538360 72.113121 0.722218 0.358123 -1.138391 -0.028168 -0.004453 -0.005409 0.029026 -0.042667 0.034825 0.024460 -0.012297 0.054062 -0.072056 0.031688 0.040368 9.801492 7.692683 -1.707494 2.415338 10.045512 -4.761617 11.666281 -0.074142 379 O 1.264546 16.785626 29.510694 -0.528825 30.908280 0.49960778E+03 0.11788664E+05 7.814738 6.880314 0.414254 2.168285 0.998954 27.754005 72.208641 0.730554 0.355319 -1.142261 0.000274 0.010713 0.032621 0.034336 0.041280 -0.024502 0.027714 -0.005691 -0.047101 -0.062543 0.013058 0.049485 8.812911 9.641590 1.814078 3.500479 8.050398 1.050955 8.746745 -0.060884 380 O 7.953760 10.245183 8.795844 -0.586397 38.094684 0.59031470E+03 0.14542801E+05 9.105110 7.514818 0.270264 2.099762 0.998909 29.186012 77.949483 0.693038 0.358744 -1.137912 0.029960 -0.002347 -0.024467 0.038752 0.056346 -0.052630 0.021876 -0.054821 -0.020418 -0.095225 0.027400 0.067825 11.171918 7.809244 2.559472 -1.953769 13.760775 -6.162285 11.945735 0.040830 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 The total net atomic charge of the unit cell is 0.000001 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= 1483239 The rms potential error without charges in kcal/mol is= 4.22254 The rms potential error with partial charges in kcal/mol is= 0.72122 The RRMSE value at monopole order= 0.17080 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73086 The RRMSE value at monopole order with cloud penetration is= 0.17308 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26869 The RRMSE value at dipole order= 0.06363 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26295 The RRMSE value at dipole order with cloud penetration= 0.06227 ****************************************************** 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.