392 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 25.647700 0.000000 0.000000 }, { 12.823850 22.211560 0.000000 }, { 12.823850 7.403853 20.941259 }] Cu 30.090395 11.105780 15.705944 0.494199 Cu 25.647700 6.266918 6.843185 0.494239 Cu 12.823850 8.540789 3.627445 0.494229 Cu 34.028855 18.509633 5.235315 0.494178 Cu 31.075010 19.078101 6.843185 0.494196 Cu 33.044240 12.811183 15.705944 0.494199 Cu 11.839235 5.698450 5.235315 0.494230 Cu 26.632315 6.835385 3.627445 0.494243 Cu 24.663085 9.109257 5.235315 0.494239 Cu 31.075010 17.941165 3.627445 0.494198 Cu 13.808465 7.972321 6.843185 0.494238 Cu 33.044240 9.400376 15.705944 0.494198 Cu 21.205005 18.509633 5.235315 0.494251 Cu 25.647700 23.348495 14.098074 0.494221 Cu 38.471550 21.074624 17.313814 0.494212 Cu 17.266545 11.105780 15.705944 0.494207 Cu 20.220390 10.537312 14.098074 0.494210 Cu 18.251160 16.804230 5.235315 0.494256 Cu 39.456165 23.916963 15.705944 0.494208 Cu 24.663085 22.780028 17.313814 0.494220 Cu 26.632315 20.506156 15.705944 0.494217 Cu 20.220390 11.674248 17.313814 0.494213 Cu 37.486935 21.643092 14.098074 0.494212 Cu 18.251160 20.215037 5.235315 0.494252 H 30.605400 17.598959 15.343660 0.130192 H 29.397394 19.584673 15.381355 0.090836 H 4.044642 2.406252 3.482531 0.130193 H 17.984167 22.578791 3.520226 0.090827 H 8.779208 4.085446 1.107793 0.130184 H 20.487383 10.845164 20.114079 0.090821 H 33.513850 20.332462 11.477904 0.130188 H 34.721856 21.029905 13.337488 0.090833 H 25.709254 17.505671 3.482531 0.130193 H 23.385573 17.558979 3.520226 0.090837 H 12.762296 9.118586 15.343660 0.130188 H 15.085977 9.171893 15.381355 0.090830 H 13.675354 5.233043 11.477904 0.130190 H 26.499204 26.049717 13.337488 0.090831 H 24.796196 12.565820 1.107793 0.130185 H 37.620046 21.257943 20.114079 0.090818 H 23.341972 7.751834 11.477904 0.130189 H 22.133965 8.449277 13.337488 0.090829 H 11.308071 16.666074 1.107793 0.130190 H 25.247596 23.425792 20.114079 0.090831 H 15.129578 13.405417 3.482531 0.130188 H 16.337585 15.391130 3.520226 0.090828 H 27.163479 6.599795 15.343660 0.130189 H 38.871654 26.772333 15.381355 0.090828 H 27.163479 15.611765 16.068228 0.130192 H 26.047804 17.650786 16.030534 0.090832 H 40.777278 23.613850 6.988098 0.130192 H 16.337585 21.628136 6.950404 0.090830 H 36.955771 20.353193 9.362837 0.130187 H 38.071446 20.997328 11.297809 0.090826 H 23.341972 14.459725 19.933984 0.130185 H 22.133965 13.762282 18.074401 0.090827 H 16.868492 12.401454 6.988098 0.130191 H 17.984167 14.440475 6.950404 0.090827 H 43.429250 26.824160 16.068228 0.130188 H 42.221244 24.838447 16.030534 0.090828 H 46.337700 24.090658 19.933984 0.130193 H 21.898006 23.393215 18.074401 0.090840 H 21.603058 10.722260 9.362837 0.130186 H 20.487383 11.366395 11.297809 0.090820 H 39.323054 16.978516 19.933984 0.130188 H 39.323054 18.373402 18.074401 0.090824 H 24.796196 24.453447 9.362837 0.130186 H 24.796196 23.165176 11.297809 0.090824 H 25.709254 19.513596 6.988098 0.130192 H 23.385573 19.460288 6.950404 0.090835 H 38.409996 13.092974 16.068228 0.130189 H 15.085977 13.039666 16.030534 0.090832 H 20.690000 12.016454 5.597599 0.130188 H 21.898006 10.030740 5.559904 0.090833 H 47.250758 27.209161 17.458728 0.130190 H 33.311233 7.036622 17.421033 0.090821 H 42.516192 25.529967 19.833466 0.130189 H 30.808017 18.770249 0.827180 0.090816 H 17.781550 9.282951 9.463355 0.130190 H 16.573544 8.585508 7.603771 0.090826 H 25.586146 12.109742 17.458728 0.130188 H 27.909827 12.056434 17.421033 0.090831 H 38.533104 20.496827 5.597599 0.130194 H 36.209423 20.443520 5.559904 0.090832 H 37.620046 24.382370 9.463355 0.130183 H 24.796196 3.565696 7.603771 0.090821 H 26.499204 17.049593 19.833466 0.130190 H 13.675354 8.357470 0.827180 0.090826 H 27.953428 21.863579 9.463355 0.130190 H 29.161435 21.166136 7.603771 0.090829 H 39.987329 12.949339 19.833466 0.130191 H 26.047804 6.189621 0.827180 0.090824 H 36.165822 16.209996 17.458728 0.130187 H 34.957815 14.224283 17.421033 0.090832 H 24.131921 23.015618 5.597599 0.130188 H 12.423746 2.843080 5.559904 0.090822 H 24.131921 14.003648 4.873031 0.130188 H 25.247596 11.964627 4.910725 0.090825 H 10.518122 6.001563 13.953161 0.130189 H 34.957815 7.987277 13.990855 0.090837 H 14.339629 9.262220 11.578422 0.130190 H 13.223954 8.618085 9.643450 0.090821 H 27.953428 15.155688 1.007275 0.130188 H 29.161435 15.853131 2.866858 0.090825 H 34.426908 17.213959 13.953161 0.130185 H 33.311233 15.174938 13.990855 0.090817 H 7.866150 2.791253 4.873031 0.130191 H 9.074156 4.776966 4.910725 0.090830 H 4.957700 5.524755 1.007275 0.130188 H 29.397394 6.222198 2.866858 0.090828 H 29.692342 18.893153 11.578422 0.130194 H 30.808017 18.249018 9.643450 0.090820 H 11.972346 12.636897 1.007275 0.130188 H 11.972346 11.242011 2.866858 0.090821 H 26.499204 5.161966 11.578422 0.130185 H 26.499204 6.450237 9.643450 0.090825 H 25.586146 10.101817 13.953161 0.130192 H 27.909827 10.155125 13.990855 0.090830 H 12.885404 16.522439 4.873031 0.130191 H 36.209423 16.575747 4.910725 0.090832 C 29.668233 17.585632 15.496950 -0.173449 C 28.943173 18.761512 15.512656 0.087292 C 3.911787 1.801802 4.202911 -0.173451 C 17.401708 22.803424 4.235370 0.087295 C 8.912063 4.563143 0.297785 -0.173458 C 21.069842 11.594286 20.087484 0.087296 C 34.451017 20.472543 11.414243 -0.173451 C 35.176077 20.879310 12.517638 0.087295 C 25.252212 17.922952 4.202911 -0.173445 C 23.871340 17.951087 4.235370 0.087297 C 13.219338 9.936859 15.496950 -0.173454 C 14.600210 9.976840 15.512656 0.087294 C 13.328084 4.351392 11.414243 -0.173451 C 26.141675 25.731648 12.517638 0.087294 C 25.143466 12.211916 0.297785 -0.173458 C 37.977575 20.378958 20.087484 0.087293 C 22.752075 8.493404 11.414243 -0.173454 C 22.037273 8.917941 12.517638 0.087293 C 10.827946 16.542281 0.297785 -0.173452 C 24.307608 23.555655 20.087484 0.087296 C 15.719475 13.592586 4.202911 -0.173450 C 16.434277 14.774389 4.235370 0.087295 C 27.643604 5.794848 15.496950 -0.173453 C 39.811642 26.790547 15.512656 0.087295 C 27.643604 16.416712 15.914938 -0.173450 C 26.987792 17.632573 15.899232 0.087295 C 41.367175 23.426680 6.267719 -0.173450 C 16.434277 22.244877 6.235260 0.087292 C 36.475646 20.476985 10.172845 -0.173454 C 37.131458 20.867464 11.324405 0.087296 C 22.752075 13.718155 19.997646 -0.173455 C 22.037273 13.293618 18.894251 0.087295 C 16.735637 13.005905 6.267719 -0.173450 C 17.401708 14.215843 6.235260 0.087296 C 42.492083 26.837487 15.914938 -0.173453 C 41.767023 25.661607 15.899232 0.087293 C 47.274867 23.950577 19.997646 -0.173447 C 22.352227 23.543809 18.894251 0.087294 C 21.735913 10.244564 10.172845 -0.173458 C 21.069842 10.617274 11.324405 0.087294 C 38.975784 17.860167 19.997646 -0.173454 C 38.965525 18.691472 18.894251 0.087294 C 25.143466 24.807351 10.172845 -0.173455 C 25.153725 24.044162 11.324405 0.087294 C 25.252212 19.096315 6.267719 -0.173447 C 23.871340 19.068180 6.235260 0.087297 C 38.867038 12.274700 15.914938 -0.173452 C 14.600210 12.234719 15.899232 0.087294 C 21.627167 12.029781 5.444309 -0.173449 C 22.352227 10.853901 5.428603 0.087296 C 47.383613 27.813611 16.738348 -0.173454 C 33.893692 6.811989 16.705889 0.087298 C 42.383337 25.052270 20.643474 -0.173455 C 30.225558 18.021127 0.853775 0.087299 C 16.844383 9.142870 9.527016 -0.173455 C 16.119323 8.736103 8.423621 0.087291 C 26.043188 11.692461 16.738348 -0.173452 C 27.424060 11.664326 16.705889 0.087294 C 38.076062 19.678554 5.444309 -0.173451 C 36.695190 19.638573 5.428603 0.087299 C 37.967316 25.264021 9.527016 -0.173455 C 25.153725 3.883765 8.423621 0.087292 C 26.151934 17.403497 20.643474 -0.173453 C 13.317825 9.236455 0.853775 0.087294 C 28.543325 21.122009 9.527016 -0.173453 C 29.258127 20.697472 8.423621 0.087296 C 40.467454 13.073132 20.643474 -0.173454 C 26.987792 6.059758 0.853775 0.087292 C 35.575925 16.022827 16.738348 -0.173453 C 34.861123 14.841024 16.705889 0.087296 C 23.651796 23.820565 5.444309 -0.173452 C 11.483758 2.824866 5.428603 0.087297 C 23.651796 13.198701 5.026321 -0.173451 C 24.307608 11.982840 5.042027 0.087297 C 9.928225 6.188733 14.673540 -0.173451 C 34.861123 7.370536 14.705999 0.087296 C 14.819754 9.138428 10.768414 -0.173455 C 14.163942 8.747949 9.616854 0.087292 C 28.543325 15.897258 0.943613 -0.173455 C 29.258127 16.321795 2.047008 0.087296 C 34.559763 16.609508 14.673540 -0.173456 C 33.893692 15.399570 14.705999 0.087297 C 8.803317 2.777926 5.026321 -0.173451 C 9.528377 3.953806 5.042027 0.087296 C 4.020533 5.664836 0.943613 -0.173453 C 28.943173 6.071604 2.047008 0.087290 C 29.559487 19.370849 10.768414 -0.173454 C 30.225558 18.998139 9.616854 0.087299 C 12.319616 11.755246 0.943613 -0.173455 C 12.329875 10.923941 2.047008 0.087293 C 26.151934 4.808062 10.768414 -0.173454 C 26.141675 5.571251 9.616854 0.087293 C 26.043188 10.519098 14.673540 -0.173453 C 27.424060 10.547233 14.705999 0.087295 C 12.428362 17.340713 5.026321 -0.173450 C 36.695190 17.380694 5.042027 0.087298 C 29.740047 15.123407 15.705944 0.220367 C 29.009601 16.388577 15.705944 0.096124 C 27.967278 3.386226 5.235315 0.220368 C 28.697724 2.121056 5.235315 0.096127 C 10.504272 6.064644 1.447460 0.220372 C 9.773826 5.642921 0.254646 0.096119 C 34.379203 19.848842 9.023170 0.220364 C 35.109649 20.270566 10.215984 0.096124 C 27.420469 18.509633 5.235315 0.220364 C 25.959576 18.509633 5.235315 0.096128 C 36.698781 11.105780 15.705944 0.220370 C 38.159674 11.105780 15.705944 0.096121 C 12.823850 4.725435 9.023170 0.220370 C 12.823850 3.881988 10.215984 0.096122 C 25.647700 10.082271 1.447460 0.220370 C 25.647700 10.925718 0.254646 0.096123 C 23.328122 8.743062 9.023170 0.220374 C 22.597676 9.164786 10.215984 0.096120 C 34.379203 17.170424 1.447460 0.220366 C 35.109649 16.748701 0.254646 0.096125 C 15.143428 11.421480 5.235315 0.220366 C 15.873874 12.686651 5.235315 0.096126 C 29.740047 7.088153 15.705944 0.220365 C 29.009601 5.822982 15.705944 0.096124 C 21.555353 14.492006 5.235315 0.220377 C 22.285799 13.226836 5.235315 0.096119 C 23.328122 26.229187 15.705944 0.220373 C 22.597676 27.494357 15.705944 0.096121 C 40.791128 23.550769 19.493799 0.220367 C 41.521574 23.972492 20.686613 0.096118 C 16.916197 9.766571 11.918089 0.220364 C 16.185751 9.344847 10.725275 0.096124 C 23.874931 11.105780 15.705944 0.220369 C 25.335824 11.105780 15.705944 0.096122 C 14.596619 18.509633 5.235315 0.220381 C 13.135726 18.509633 5.235315 0.096115 C 38.471550 24.889978 11.918089 0.220366 C 38.471550 25.733425 10.725275 0.096120 C 25.647700 19.533142 19.493799 0.220368 C 25.647700 18.689695 20.686613 0.096122 C 27.967278 20.872351 11.918089 0.220371 C 28.697724 20.450627 10.725275 0.096120 C 16.916197 12.444989 19.493799 0.220366 C 16.185751 12.866712 20.686613 0.096125 C 36.151972 18.193933 15.705944 0.220370 C 35.421526 16.928762 15.705944 0.096118 C 21.555353 22.527260 5.235315 0.220375 C 22.285799 23.792431 5.235315 0.096118 N 30.160156 13.082609 15.682071 -0.026538 N 29.150406 13.935384 15.668459 -0.265147 N 26.808515 5.000562 5.862296 -0.026554 N 27.311979 3.855482 6.289288 -0.265140 N 11.663035 7.193880 2.760477 -0.026550 N 11.159571 7.214759 1.538554 -0.265140 N 33.959094 19.146068 7.107044 -0.026542 N 34.968844 19.417494 7.915586 -0.265145 N 29.397907 18.705983 5.862296 -0.026538 N 28.154506 18.842510 6.289288 -0.265142 N 34.721343 11.762353 15.682071 -0.026540 N 35.964744 12.210435 15.668459 -0.265146 N 12.425285 5.440647 7.107044 -0.026549 N 12.155471 4.430466 7.915586 -0.265143 N 26.046265 8.514135 2.760477 -0.026556 N 26.316079 8.939709 1.538554 -0.265140 N 24.146797 8.730624 7.107044 -0.026560 N 23.406860 9.469380 7.915586 -0.265146 N 32.821875 17.609325 2.760477 -0.026537 N 33.055525 17.162872 1.538554 -0.265141 N 14.324753 9.610794 5.862296 -0.026547 N 15.064690 10.619347 6.289288 -0.265138 N 31.297375 8.472377 15.682071 -0.026542 N 31.063725 7.171520 15.668459 -0.265147 N 31.297375 13.739182 15.729817 -0.026507 N 31.063725 15.040039 15.743429 -0.265149 N 27.148603 5.196913 4.608333 -0.026522 N 27.888540 4.188360 4.181341 -0.265145 N 32.821875 19.409942 7.710153 -0.026509 N 33.055525 19.856394 8.932075 -0.265146 N 11.322947 6.077083 3.363585 -0.026520 N 10.583010 5.338326 2.555043 -0.265147 N 13.984665 9.807144 4.608333 -0.026516 N 14.488129 10.952224 4.181341 -0.265143 N 30.160156 9.128951 15.729817 -0.026508 N 29.150406 8.276175 15.743429 -0.265149 N 33.959094 17.873198 3.363585 -0.026508 N 34.968844 17.601773 2.555043 -0.265150 N 24.486885 7.613826 7.710153 -0.026525 N 23.983421 7.592948 8.932075 -0.265143 N 25.249135 9.367059 3.363585 -0.026528 N 24.979321 10.377241 2.555043 -0.265149 N 13.222415 6.293571 7.710153 -0.026517 N 13.492229 5.867998 8.932075 -0.265141 N 29.397907 18.313283 4.608333 -0.026506 N 28.154506 18.176756 4.181341 -0.265143 N 34.721343 10.449206 15.729817 -0.026510 N 35.964744 10.001125 15.743429 -0.265152 N 21.135244 16.532804 5.259188 -0.026554 N 22.144994 15.680029 5.272800 -0.265141 N 24.486885 24.614851 15.078963 -0.026550 N 23.983421 25.759931 14.651971 -0.265142 N 39.632365 22.421533 18.180782 -0.026538 N 40.135829 22.400654 19.402705 -0.265145 N 17.336306 10.469345 13.834215 -0.026548 N 16.326556 10.197919 13.025673 -0.265151 N 21.897493 10.909430 15.078963 -0.026542 N 23.140894 10.772903 14.651971 -0.265146 N 16.574057 17.853060 5.259188 -0.026545 N 15.330656 17.404978 5.272800 -0.265137 N 38.870115 24.174766 13.834215 -0.026545 N 39.139929 25.184947 13.025673 -0.265149 N 25.249135 21.101278 18.180782 -0.026558 N 24.979321 20.675704 19.402705 -0.265149 N 27.148603 20.884789 13.834215 -0.026549 N 27.888540 20.146033 13.025673 -0.265143 N 18.473525 12.006088 18.180782 -0.026548 N 18.239875 12.452541 19.402705 -0.265152 N 36.970647 20.004619 15.078963 -0.026541 N 36.230710 18.996066 14.651971 -0.265148 N 19.998025 21.143036 5.259188 -0.026552 N 20.231675 22.443893 5.272800 -0.265136 N 19.998025 15.876231 5.211442 -0.026521 N 20.231675 14.575374 5.197830 -0.265142 N 24.146797 24.418500 16.332926 -0.026520 N 23.406860 25.427053 16.759918 -0.265148 N 18.473525 10.205471 13.231106 -0.026515 N 18.239875 9.759019 12.009184 -0.265154 N 39.972453 23.538330 17.577674 -0.026507 N 40.712390 24.277087 18.386216 -0.265150 N 37.310735 19.808269 16.332926 -0.026508 N 36.807271 18.663189 16.759918 -0.265148 N 21.135244 20.486462 5.211442 -0.026522 N 22.144994 21.339238 5.197830 -0.265145 N 17.336306 11.742215 17.577674 -0.026516 N 16.326556 12.013640 18.386216 -0.265154 N 26.808515 22.001587 13.231106 -0.026517 N 27.311979 22.022465 12.009184 -0.265147 N 26.046265 20.248354 17.577674 -0.026524 N 26.316079 19.238172 18.386216 -0.265149 N 38.072985 23.321842 13.231106 -0.026516 N 37.803171 23.747415 12.009184 -0.265155 N 21.897493 11.302130 16.332926 -0.026511 N 23.140894 11.438657 16.759918 -0.265152 N 16.574057 19.166207 5.211442 -0.026514 N 15.330656 19.614288 5.197830 -0.265138 N 27.631806 18.774987 15.705944 -0.210363 N 17.251669 21.946206 5.235315 -0.210374 N 21.219881 12.251304 18.945976 -0.210365 N 36.487444 21.066036 12.465913 -0.210361 N 23.203987 18.509633 5.235315 -0.210368 N 15.267563 11.105780 15.705944 -0.210360 N 25.647700 24.502608 12.465913 -0.210368 N 38.471550 19.920511 18.945976 -0.210367 N 21.219881 9.960256 12.465913 -0.210364 N 23.663594 23.357084 18.945976 -0.210362 N 17.251669 15.073061 5.235315 -0.210375 N 40.455656 25.648132 15.705944 -0.210362 N 23.663594 10.840426 5.235315 -0.210366 N 34.043731 7.669207 15.705944 -0.210358 N 30.075519 17.364109 1.995283 -0.210363 N 14.807956 8.549377 8.475346 -0.210374 N 28.091413 11.105780 15.705944 -0.210361 N 36.027837 18.509633 5.235315 -0.210355 N 25.647700 5.112805 8.475346 -0.210370 N 12.823850 9.694902 1.995283 -0.210370 N 30.075519 19.655157 8.475346 -0.210360 N 27.631806 6.258329 1.995283 -0.210371 N 34.043731 14.542352 15.705944 -0.210360 N 10.839744 3.967281 5.235315 -0.210366 O 32.059625 11.105780 15.705944 -0.860128 O 25.647700 7.403853 5.235315 -0.860127 O 12.823850 7.403853 5.235315 -0.860126 O 32.059625 18.509633 5.235315 -0.860134 O 19.235775 18.509633 5.235315 -0.860127 O 25.647700 22.211560 15.705944 -0.860132 O 38.471550 22.211560 15.705944 -0.860133 O 19.235775 11.105780 15.705944 -0.860125 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 30.090395 11.105780 15.705944 0.494199 118.745078 0.15068804E+04 0.45844707E+05 21.298319 13.839227 0.492280 1.991989 0.995391 50.836288 139.841037 0.422396 0.476624 -1.084835 0.100895 0.000001 -0.000007 0.100895 -0.000008 -0.000011 0.016216 0.111946 0.103977 -0.075685 0.037042 0.038644 33.022346 43.102609 -0.000209 0.000004 45.263442 -0.202419 10.700986 -0.531242 2 Cu 25.647700 6.266918 6.843185 0.494239 118.774960 0.15071354E+04 0.45855163E+05 21.303134 13.841227 0.492282 1.992003 0.995390 50.838052 139.857576 0.422320 0.476681 -1.084784 0.000000 0.058247 -0.082375 0.100887 0.045899 0.032456 -0.028623 -0.014936 0.055415 -0.075633 0.036921 0.038711 33.031824 22.418709 -13.362400 -9.448619 36.746147 -4.503684 39.930615 0.498700 3 Cu 12.823850 8.540789 3.627445 0.494229 118.741002 0.15068252E+04 0.45842561E+05 21.297800 13.838934 0.492311 1.992005 0.995391 50.835524 139.837768 0.422402 0.476622 -1.084837 -0.000002 -0.058253 0.082379 0.100894 -0.045975 -0.032508 -0.028606 -0.014852 0.055310 -0.075703 0.037039 0.038664 33.021551 22.412167 13.357784 9.445428 36.734388 -4.502397 39.918099 0.498682 4 Cu 34.028855 18.509633 5.235315 0.494178 118.747531 0.15069139E+04 0.45846017E+05 21.298642 13.839415 0.492283 1.991985 0.995391 50.836695 139.842959 0.422391 0.476627 -1.084832 -0.100894 0.000007 -0.000001 0.100894 -0.000013 -0.000002 -0.021309 0.005815 -0.214473 -0.075676 0.037022 0.038653 33.022839 43.103091 -0.000035 -0.000103 14.414254 10.704724 41.551171 -0.531320 5 Cu 31.075010 19.078101 6.843185 0.494196 118.745047 0.15068834E+04 0.45844818E+05 21.298305 13.839237 0.492389 1.992021 0.995392 50.836303 139.841073 0.422396 0.476624 -1.084835 0.050447 -0.029129 -0.082385 0.100900 -0.029414 -0.041029 -0.013851 -0.072207 0.055293 -0.075701 0.037042 0.038660 33.022354 44.723040 0.477143 0.823344 14.424855 10.431448 39.919168 -0.531131 6 Cu 33.044240 12.811183 15.705944 0.494199 118.745207 0.15068828E+04 0.45844799E+05 21.298334 13.839239 0.492283 1.991990 0.995391 50.836317 139.841160 0.422396 0.476624 -1.084835 -0.050445 -0.087379 0.000006 0.100895 0.048470 0.014037 -0.008118 -0.055983 0.103965 -0.075683 0.037038 0.038645 33.022369 44.723066 -0.935687 -0.175319 43.643049 0.101184 10.700993 -0.531247 7 Cu 11.839235 5.698450 5.235315 0.494230 118.740378 0.15068157E+04 0.45842204E+05 21.297735 13.838895 0.492305 1.992005 0.995391 50.835390 139.837319 0.422403 0.476622 -1.084837 0.050442 0.087379 0.000003 0.100893 0.002498 -0.018461 0.010654 -0.002915 -0.214506 -0.075687 0.037044 0.038643 33.021342 21.585401 12.421918 9.270012 35.929239 -5.352354 41.549387 0.498684 8 Cu 26.632315 6.835385 3.627445 0.494243 118.773016 0.15071087E+04 0.45854139E+05 21.302920 13.841108 0.492363 1.992030 0.995391 50.837615 139.855958 0.422322 0.476682 -1.084784 -0.050445 0.029126 0.082375 0.100889 0.016489 -0.008555 0.042419 0.086978 0.055394 -0.075637 0.036934 0.038703 33.031455 21.591802 -12.884925 -8.624462 37.572284 -5.930971 39.930278 0.498697 9 Cu 24.663085 9.109257 5.235315 0.494239 118.774540 0.15071297E+04 0.45854944E+05 21.303083 13.841199 0.492280 1.992003 0.995390 50.837978 139.857271 0.422321 0.476681 -1.084784 0.050445 -0.087373 0.000002 0.100889 -0.002573 0.018398 0.010623 -0.002971 -0.214428 -0.075640 0.036930 0.038709 33.031725 21.591949 -12.426181 -9.273413 35.940521 -5.354031 41.562703 0.498678 10 Cu 31.075010 17.941165 3.627445 0.494198 118.744898 0.15068813E+04 0.45844736E+05 21.298276 13.839219 0.492389 1.992022 0.995392 50.836316 139.841046 0.422396 0.476623 -1.084835 0.050449 0.029121 0.082385 0.100899 0.029391 0.041016 -0.013856 -0.072209 0.055288 -0.075681 0.037042 0.038639 33.022218 44.722734 -0.477156 -0.823666 14.424791 10.431395 39.919128 -0.531086 11 Cu 13.808465 7.972321 6.843185 0.494238 118.738783 0.15067942E+04 0.45841367E+05 21.297530 13.838777 0.492397 1.992035 0.995392 50.835106 139.836056 0.422406 0.476621 -1.084838 -0.050441 -0.029128 -0.082383 0.100894 -0.016572 0.008505 0.042448 0.087022 0.055282 -0.075684 0.037047 0.038636 33.021008 21.585271 12.880373 8.621564 37.560267 -5.928891 39.917486 0.498699 12 Cu 33.044240 9.400376 15.705944 0.494198 118.745462 0.15068866E+04 0.45844941E+05 21.298360 13.839254 0.492288 1.991990 0.995391 50.836365 139.841310 0.422395 0.476624 -1.084835 -0.050450 0.087379 0.000001 0.100897 -0.048489 -0.014055 -0.008115 -0.055991 0.103955 -0.075704 0.037039 0.038665 33.022505 44.723203 0.935502 0.175412 43.643291 0.101237 10.701020 -0.531241 13 Cu 21.205005 18.509633 5.235315 0.494251 118.736508 0.15067687E+04 0.45840357E+05 21.297192 13.838609 0.492327 1.992015 0.995391 50.834947 139.834880 0.422411 0.476617 -1.084841 -0.100896 -0.000002 0.000007 0.100896 -0.000008 -0.000011 0.016219 0.111951 0.104021 -0.075696 0.037057 0.038639 33.020359 43.099662 -0.000247 0.000004 45.260961 -0.202411 10.700453 0.498552 14 Cu 25.647700 23.348495 14.098074 0.494221 118.777681 0.15071734E+04 0.45856634E+05 21.303462 13.841415 0.492269 1.991993 0.995390 50.838614 139.859822 0.422317 0.476682 -1.084783 -0.000001 -0.058247 0.082376 0.100888 0.045898 0.032456 -0.028626 -0.014927 0.055412 -0.075633 0.036921 0.038712 33.032355 22.419032 -13.362594 -9.448749 36.746692 -4.503817 39.931342 0.498702 15 Cu 38.471550 21.074624 17.313814 0.494212 118.745724 0.15068847E+04 0.45844876E+05 21.298409 13.839253 0.492295 1.991994 0.995391 50.836271 139.841106 0.422395 0.476625 -1.084834 0.000001 0.058252 -0.082379 0.100894 -0.045968 -0.032504 -0.028610 -0.014852 0.055316 -0.075697 0.037029 0.038668 33.022670 22.412846 13.358233 9.445733 36.735596 -4.502654 39.919568 0.498682 16 Cu 17.266545 11.105780 15.705944 0.494207 118.743155 0.15068524E+04 0.45843624E+05 21.298082 13.839084 0.492291 1.991996 0.995391 50.835903 139.839450 0.422399 0.476623 -1.084836 0.100896 -0.000007 0.000001 0.100896 -0.000013 -0.000003 -0.021314 0.005785 -0.214503 -0.075686 0.037043 0.038643 33.021962 43.101871 -0.000049 -0.000136 14.413905 10.704441 41.550108 0.498628 17 Cu 20.220390 10.537312 14.098074 0.494210 118.742488 0.15068447E+04 0.45843321E+05 21.298001 13.839044 0.492388 1.992026 0.995392 50.835751 139.838826 0.422400 0.476623 -1.084836 -0.050448 0.029124 0.082382 0.100896 -0.029417 -0.041028 -0.013852 -0.072197 0.055291 -0.075698 0.037038 0.038660 33.021919 44.722522 0.477168 0.823421 14.424664 10.431278 39.918570 0.498679 18 Cu 18.251160 16.804230 5.235315 0.494256 118.736343 0.15067671E+04 0.45840296E+05 21.297175 13.838603 0.492329 1.992016 0.995391 50.834906 139.834736 0.422411 0.476617 -1.084841 0.050447 0.087375 -0.000010 0.100892 0.048472 0.014039 -0.008118 -0.055982 0.104007 -0.075691 0.037052 0.038639 33.020329 44.720325 -0.935752 -0.175305 43.640219 0.101208 10.700444 0.498635 19 Cu 39.456165 23.916963 15.705944 0.494208 118.745842 0.15068846E+04 0.45844880E+05 21.298425 13.839256 0.492292 1.991993 0.995391 50.836305 139.841268 0.422395 0.476625 -1.084834 -0.050441 -0.087383 -0.000008 0.100896 0.002506 -0.018457 0.010653 -0.002923 -0.214487 -0.075680 0.037032 0.038649 33.022603 21.586224 12.422501 9.270376 35.930697 -5.352548 41.550887 0.498622 20 Cu 24.663085 22.780028 17.313814 0.494220 118.777147 0.15071648E+04 0.45856296E+05 21.303385 13.841364 0.492363 1.992022 0.995391 50.838530 139.859391 0.422318 0.476682 -1.084784 0.050446 -0.029131 -0.082379 0.100894 0.016483 -0.008564 0.042418 0.086964 0.055404 -0.075631 0.036920 0.038711 33.032231 21.592284 -12.885275 -8.624627 37.573228 -5.931136 39.931181 0.498643 21 Cu 26.632315 20.506156 15.705944 0.494217 118.777846 0.15071748E+04 0.45856690E+05 21.303492 13.841430 0.492269 1.991993 0.995390 50.838619 139.859917 0.422316 0.476683 -1.084783 -0.050444 0.087375 0.000002 0.100891 -0.002576 0.018397 0.010623 -0.002974 -0.214417 -0.075636 0.036925 0.038710 33.032404 21.592451 -12.426591 -9.273570 35.941443 -5.354066 41.563317 0.498641 22 Cu 20.220390 11.674248 17.313814 0.494213 118.742025 0.15068383E+04 0.45843075E+05 21.297942 13.839011 0.492385 1.992026 0.995392 50.835684 139.838543 0.422400 0.476623 -1.084836 -0.050451 -0.029116 -0.082382 0.100895 0.029393 0.041017 -0.013855 -0.072202 0.055288 -0.075681 0.037039 0.038642 33.021724 44.722188 -0.477244 -0.823903 14.424573 10.431189 39.918412 0.498688 23 Cu 37.486935 21.643092 14.098074 0.494212 118.744924 0.15068723E+04 0.45844398E+05 21.298299 13.839183 0.492386 1.992022 0.995392 50.836161 139.840569 0.422397 0.476624 -1.084835 0.050442 0.029133 0.082387 0.100899 -0.016561 0.008517 0.042446 0.087004 0.055300 -0.075675 0.037026 0.038650 33.022392 21.586098 12.880988 8.621839 37.561981 -5.929277 39.919098 0.498624 24 Cu 18.251160 20.215037 5.235315 0.494252 118.737030 0.15067763E+04 0.45840649E+05 21.297266 13.838653 0.492333 1.992015 0.995391 50.834997 139.835153 0.422410 0.476618 -1.084841 0.050450 -0.087373 0.000003 0.100893 -0.048489 -0.014058 -0.008116 -0.055987 0.103979 -0.075706 0.037047 0.038659 33.020582 44.720579 0.935399 0.175391 43.640665 0.101259 10.700502 0.498708 25 H 30.605400 17.598959 15.343660 0.130192 1.178825 0.85111007E+01 0.83691333E+02 1.748057 1.634419 -1.111728 2.356438 0.997021 3.336300 8.933991 0.529223 1.176989 -0.734018 0.036757 0.002304 -0.006236 0.037354 0.010003 -0.006376 -0.001181 0.005211 -0.039778 -0.015071 -0.002972 0.018043 1.803697 2.435691 -0.107422 -0.160449 1.593856 -0.043016 1.381546 0.000167 26 H 29.397394 19.584673 15.381355 0.090836 1.536183 0.11648239E+02 0.12343547E+03 2.087085 1.915742 -1.068550 2.364412 0.996232 3.530828 9.698988 0.489194 1.181530 -0.735991 0.029462 0.041297 -0.007328 0.051256 0.009791 -0.006371 -0.003326 0.006720 -0.065619 -0.023057 0.000625 0.022432 2.171129 1.964323 0.379634 -0.100331 2.815665 -0.295995 1.733400 0.000278 27 H 4.044642 2.406252 3.482531 0.130193 1.178895 0.85118506E+01 0.83701208E+02 1.748191 1.634547 -1.111699 2.356455 0.997021 3.336368 8.934536 0.529171 1.177069 -0.734000 0.006420 0.022625 -0.029021 0.037354 -0.000638 -0.013897 -0.004203 -0.003336 0.028317 -0.015074 -0.002970 0.018044 1.803833 1.492983 -0.053617 -0.122395 1.970445 -0.509479 1.948071 0.000228 28 H 17.984167 22.578791 3.520226 0.090827 1.538291 0.11667461E+02 0.12369452E+03 2.089601 1.917827 -1.068561 2.364403 0.996231 3.531333 9.703668 0.488718 1.182154 -0.735868 0.029824 -0.007062 -0.041075 0.051250 -0.005970 -0.017511 -0.007864 -0.006017 0.035392 -0.023057 0.000626 0.022430 2.173864 2.376364 -0.323936 -0.598557 1.869854 0.184069 2.275373 0.000284 29 H 8.779208 4.085446 1.107793 0.130184 1.178884 0.85117316E+01 0.83699320E+02 1.748131 1.634496 -1.111737 2.356431 0.997020 3.336406 8.934451 0.529201 1.177013 -0.734012 -0.006421 -0.019819 0.031003 0.037353 0.013314 -0.004032 -0.007193 -0.011795 0.002931 -0.015072 -0.002971 0.018042 1.803769 1.492932 0.133258 0.009754 1.630271 -0.389211 2.288105 0.000227 30 H 20.487383 10.845164 20.114079 0.090821 1.538417 0.11668662E+02 0.12371108E+03 2.089769 1.917970 -1.068587 2.364390 0.996231 3.531436 9.704265 0.488680 1.182208 -0.735856 -0.029825 -0.041079 0.007033 0.051249 0.018499 -0.000210 -0.010733 -0.014127 0.011053 -0.023056 0.000625 0.022431 2.174042 2.376565 0.672383 0.105904 2.346206 0.015721 1.799355 0.000283 31 H 33.513850 20.332462 11.477904 0.130188 1.178786 0.85108067E+01 0.83687487E+02 1.747990 1.634371 -1.111713 2.356443 0.997021 3.336279 8.933803 0.529242 1.176961 -0.734025 -0.036757 -0.005111 0.004252 0.037353 0.002676 -0.011557 0.004514 0.021316 0.008539 -0.015071 -0.002973 0.018044 1.803619 2.435553 0.187067 0.047808 1.378055 0.033267 1.597249 0.000166 32 H 34.721856 21.029905 13.337488 0.090833 1.537991 0.11664654E+02 0.12365616E+03 2.089222 1.917511 -1.068556 2.364409 0.996232 3.531121 9.702448 0.488795 1.182048 -0.735891 -0.029462 0.006852 0.041374 0.051252 0.002748 -0.011349 0.006643 0.035019 0.019157 -0.023055 0.000619 0.022436 2.173450 1.966311 -0.031994 -0.392022 1.669060 0.110083 2.884980 0.000272 33 H 25.709254 17.505671 3.482531 0.130193 1.178833 0.85112490E+01 0.83693199E+02 1.748065 1.634438 -1.111715 2.356446 0.997021 3.336309 8.934052 0.529218 1.176995 -0.734017 0.016383 -0.016874 -0.029021 0.037354 -0.001127 0.003310 0.014136 0.002765 0.028313 -0.015071 -0.002972 0.018044 1.803699 1.897367 -0.179923 -0.379989 1.565807 0.360699 1.947924 0.000168 34 H 23.385573 17.558979 3.520226 0.090837 1.538223 0.11666844E+02 0.12368631E+03 2.089538 1.917777 -1.068536 2.364420 0.996232 3.531242 9.703344 0.488724 1.182154 -0.735868 -0.021029 -0.022298 -0.041076 0.051251 0.000380 0.001947 0.019097 0.013345 0.035396 -0.023056 0.000624 0.022432 2.173792 2.276934 0.381271 0.458660 1.969140 0.426311 2.275302 0.000268 35 H 12.762296 9.118586 15.343660 0.130188 1.178814 0.85110779E+01 0.83690981E+02 1.748032 1.634408 -1.111740 2.356429 0.997020 3.336329 8.934037 0.529230 1.176976 -0.734021 -0.016382 -0.032985 -0.006235 0.037353 -0.002746 0.002165 0.006111 -0.019933 -0.039780 -0.015071 -0.002973 0.018043 1.803664 1.897326 0.418217 0.042968 2.132136 0.160450 1.381530 0.000166 36 H 15.085977 9.171893 15.381355 0.090830 1.537994 0.11664681E+02 0.12365648E+03 2.089222 1.917512 -1.068555 2.364407 0.996232 3.531128 9.702460 0.488796 1.182046 -0.735892 0.021029 -0.046160 -0.007331 0.051251 -0.001962 0.000289 0.007192 -0.020327 -0.065607 -0.023056 0.000621 0.022435 2.173450 2.276561 -0.559388 -0.206527 2.508819 0.235297 1.734970 0.000264 37 H 13.675354 5.233043 11.477904 0.130190 1.178838 0.85112255E+01 0.83693007E+02 1.748083 1.634442 -1.111714 2.356445 0.997021 3.336324 8.934128 0.529213 1.177004 -0.734015 0.013953 0.034388 0.004251 0.037354 0.007893 0.009686 0.007750 -0.015293 0.008539 -0.015071 -0.002971 0.018042 1.803725 1.480501 0.364419 0.004911 2.333348 -0.058028 1.597327 0.000225 38 H 26.499204 26.049717 13.337488 0.090831 1.536246 0.11648823E+02 0.12344342E+03 2.087158 1.915803 -1.068567 2.364402 0.996231 3.530894 9.699291 0.489181 1.181546 -0.735987 0.020668 0.022087 0.041377 0.051255 0.013778 0.011451 0.006498 -0.022244 0.019183 -0.023056 0.000625 0.022431 2.171209 1.769513 0.144466 0.290879 1.862535 0.283996 2.881578 0.000287 39 H 24.796196 12.565820 1.107793 0.130185 1.178911 0.85119954E+01 0.83702938E+02 1.748201 1.634557 -1.111710 2.356445 0.997021 3.336402 8.934626 0.529172 1.177063 -0.734001 -0.013953 0.015470 0.031004 0.037354 -0.011765 -0.004215 0.007089 -0.017166 0.002935 -0.015074 -0.002970 0.018044 1.803844 1.480586 -0.126106 -0.341961 1.642741 0.186167 2.288203 0.000227 40 H 37.620046 21.257943 20.114079 0.090818 1.538417 0.11668643E+02 0.12371073E+03 2.089761 1.917962 -1.068591 2.364388 0.996231 3.531446 9.704263 0.488684 1.182199 -0.735857 -0.020663 0.046368 0.007034 0.051249 -0.015367 -0.009190 0.005548 -0.024980 0.011055 -0.023057 0.000626 0.022431 2.174037 1.771489 -0.323045 -0.039335 2.951274 -0.099580 1.799349 0.000288 41 H 23.341972 7.751834 11.477904 0.130189 1.178892 0.85118187E+01 0.83700702E+02 1.748178 1.634536 -1.111699 2.356452 0.997021 3.336364 8.934475 0.529178 1.177058 -0.734003 0.022804 -0.029278 0.004251 0.037354 -0.010571 0.001868 -0.012264 -0.006027 0.008542 -0.015074 -0.002970 0.018044 1.803820 1.804633 -0.551532 -0.052725 2.009402 0.024774 1.597424 0.000225 42 H 22.133965 8.449277 13.337488 0.090829 1.538288 0.11667426E+02 0.12369407E+03 2.089598 1.917825 -1.068557 2.364406 0.996232 3.531330 9.703659 0.488718 1.182154 -0.735868 0.008797 -0.028939 0.041372 0.051249 -0.016539 -0.000080 -0.013147 -0.012741 0.019160 -0.023056 0.000625 0.022431 2.173861 1.715943 -0.112753 0.100701 1.920033 -0.394648 2.885605 0.000279 43 H 11.308071 16.666074 1.107793 0.130190 1.178852 0.85113508E+01 0.83694515E+02 1.748092 1.634450 -1.111735 2.356432 0.997021 3.336347 8.934193 0.529214 1.176999 -0.734016 0.020374 0.004348 0.031004 0.037353 -0.001550 0.008246 0.000103 0.028957 0.002929 -0.015071 -0.002972 0.018043 1.803734 1.711317 -0.007155 0.332204 1.411832 0.203043 2.288052 0.000169 44 H 25.247596 23.425792 20.114079 0.090831 1.536272 0.11649071E+02 0.12344685E+03 2.087195 1.915834 -1.068581 2.364398 0.996231 3.530909 9.699404 0.489172 1.181560 -0.735984 0.050495 -0.005286 0.007031 0.051256 -0.003116 0.009380 0.005176 0.039141 0.011007 -0.023056 0.000625 0.022432 2.171249 2.931784 -0.348614 -0.066438 1.784672 0.083674 1.797290 0.000276 45 H 15.129578 13.405417 3.482531 0.130188 1.178795 0.85109041E+01 0.83688873E+02 1.748017 1.634395 -1.111709 2.356448 0.997021 3.336296 8.933937 0.529230 1.176982 -0.734020 -0.022804 -0.005752 -0.029021 0.037354 0.001761 0.010586 -0.009933 0.000565 0.028315 -0.015070 -0.002972 0.018042 1.803649 1.804464 0.233518 0.502348 1.658612 0.148724 1.947871 0.000229 46 H 16.337585 15.391130 3.520226 0.090828 1.537985 0.11664591E+02 0.12365509E+03 2.089198 1.917491 -1.068549 2.364408 0.996232 3.531131 9.702402 0.488805 1.182029 -0.735895 -0.008798 0.029359 -0.041077 0.051251 0.005587 0.015565 -0.011235 -0.007333 0.035409 -0.023055 0.000620 0.022435 2.173423 1.715647 -0.057345 0.139826 2.529707 -0.610211 2.274914 0.000291 47 H 27.163479 6.599795 15.343660 0.130189 1.178854 0.85114549E+01 0.83695772E+02 1.748089 1.634459 -1.111735 2.356433 0.997021 3.336353 8.934214 0.529213 1.176998 -0.734016 -0.020375 0.030680 -0.006236 0.037353 -0.007258 0.004210 -0.004931 0.014721 -0.039781 -0.015072 -0.002972 0.018044 1.803725 1.711300 -0.310795 0.117476 2.318307 -0.117443 1.381567 0.000167 48 H 38.871654 26.772333 15.381355 0.090828 1.538345 0.11667996E+02 0.12370214E+03 2.089695 1.917909 -1.068568 2.364403 0.996231 3.531356 9.703943 0.488691 1.182200 -0.735857 -0.050489 0.004867 -0.007331 0.051250 -0.007819 0.006086 -0.003849 0.013554 -0.065604 -0.023056 0.000625 0.022431 2.173962 2.935976 0.179194 0.307152 1.850589 0.061232 1.735322 0.000266 49 H 27.163479 15.611765 16.068228 0.130192 1.178845 0.85112940E+01 0.83693831E+02 1.748088 1.634446 -1.111739 2.356432 0.997020 3.336335 8.934159 0.529214 1.177001 -0.734015 -0.020374 -0.030680 0.006236 0.037353 0.007258 -0.004210 -0.004931 0.014721 -0.039779 -0.015071 -0.002972 0.018043 1.803729 1.711314 0.310820 -0.117480 2.318307 -0.117447 1.381567 0.000167 50 H 26.047804 17.650786 16.030534 0.090832 1.536244 0.11648809E+02 0.12344328E+03 2.087161 1.915806 -1.068571 2.364401 0.996231 3.530882 9.699270 0.489179 1.181552 -0.735986 -0.050495 -0.004866 0.007328 0.051256 0.007805 -0.006065 -0.003854 0.013598 -0.065618 -0.023057 0.000625 0.022431 2.171212 2.931728 -0.178836 -0.306524 1.848451 0.061112 1.733457 0.000269 51 H 40.777278 23.613850 6.988098 0.130192 1.178879 0.85116945E+01 0.83699190E+02 1.748167 1.634526 -1.111692 2.356458 0.997021 3.336339 8.934398 0.529179 1.177060 -0.734002 -0.022805 0.005752 0.029021 0.037355 -0.001763 -0.010589 -0.009934 0.000564 0.028316 -0.015074 -0.002970 0.018044 1.803807 1.804622 -0.233551 -0.502410 1.658758 0.148739 1.948042 0.000229 52 H 16.337585 21.628136 6.950404 0.090830 1.538246 0.11667028E+02 0.12368856E+03 2.089540 1.917777 -1.068548 2.364410 0.996232 3.531292 9.703444 0.488731 1.182135 -0.735872 -0.008797 -0.029359 0.041075 0.051250 -0.005589 -0.015566 -0.011234 -0.007331 0.035392 -0.023056 0.000625 0.022432 2.173798 1.715901 0.057356 -0.139865 2.530188 -0.610372 2.275305 0.000292 53 H 36.955771 20.353193 9.362837 0.130187 1.178862 0.85115261E+01 0.83696614E+02 1.748093 1.634463 -1.111734 2.356432 0.997020 3.336368 8.934250 0.529214 1.176994 -0.734017 0.020375 -0.004347 -0.031003 0.037353 0.001550 -0.008247 0.000103 0.028959 0.002930 -0.015072 -0.002972 0.018044 1.803728 1.711302 0.007160 -0.332178 1.411835 0.203045 2.288048 0.000169 54 H 38.071446 20.997328 11.297809 0.090826 1.538375 0.11668282E+02 0.12370599E+03 2.089728 1.917936 -1.068586 2.364395 0.996231 3.531387 9.704075 0.488686 1.182204 -0.735856 0.050489 0.005289 -0.007033 0.051250 0.003132 -0.009400 0.005184 0.039107 0.011050 -0.023056 0.000624 0.022432 2.173997 2.936029 0.349327 0.066563 1.786642 0.083852 1.799321 0.000274 55 H 23.341972 14.459725 19.933984 0.130185 1.178810 0.85110374E+01 0.83690500E+02 1.748030 1.634406 -1.111718 2.356440 0.997021 3.336323 8.934022 0.529229 1.176979 -0.734020 0.022803 0.029278 -0.004251 0.037353 0.010568 -0.001869 -0.012264 -0.006026 0.008540 -0.015070 -0.002972 0.018042 1.803662 1.804477 0.551463 0.052715 2.009224 0.024770 1.597285 0.000226 56 H 22.133965 13.762282 18.074401 0.090827 1.538029 0.11664996E+02 0.12366066E+03 2.089254 1.917537 -1.068566 2.364400 0.996232 3.531170 9.702612 0.488793 1.182046 -0.735892 0.008797 0.028940 -0.041373 0.051251 0.016537 0.000079 -0.013149 -0.012749 0.019156 -0.023055 0.000620 0.022435 2.173484 1.715689 0.112720 -0.100679 1.919733 -0.394551 2.885030 0.000282 57 H 16.868492 12.401454 6.988098 0.130191 1.178851 0.85114326E+01 0.83695632E+02 1.748100 1.634468 -1.111713 2.356447 0.997021 3.336347 8.934249 0.529206 1.177014 -0.734012 0.006421 -0.022625 0.029021 0.037354 0.000636 0.013896 -0.004202 -0.003334 0.028314 -0.015071 -0.002971 0.018042 1.803736 1.492907 0.053611 0.122383 1.970339 -0.509444 1.947962 0.000228 58 H 17.984167 14.440475 6.950404 0.090827 1.538315 0.11667703E+02 0.12369795E+03 2.089641 1.917863 -1.068564 2.364402 0.996232 3.531342 9.703782 0.488706 1.182173 -0.735863 0.029825 0.007062 0.041075 0.051250 0.005969 0.017511 -0.007864 -0.006016 0.035393 -0.023056 0.000625 0.022431 2.173903 2.376406 0.323940 0.598572 1.869885 0.184068 2.275418 0.000284 59 H 43.429250 26.824160 16.068228 0.130188 1.178795 0.85109013E+01 0.83688702E+02 1.748003 1.634384 -1.111730 2.356435 0.997021 3.336298 8.933887 0.529238 1.176965 -0.734024 0.036757 -0.002305 0.006236 0.037353 -0.010004 0.006375 -0.001181 0.005210 -0.039779 -0.015071 -0.002973 0.018044 1.803634 2.435575 0.107431 0.160434 1.593816 -0.043012 1.381510 0.000167 60 H 42.221244 24.838447 16.030534 0.090828 1.538022 0.11664940E+02 0.12366003E+03 2.089257 1.917541 -1.068562 2.364404 0.996232 3.531152 9.702587 0.488789 1.182056 -0.735889 0.029461 -0.041292 0.007331 0.051251 -0.009783 0.006373 -0.003347 0.006767 -0.065606 -0.023056 0.000620 0.022436 2.173488 1.966344 -0.380274 0.100513 2.819123 -0.296515 1.734997 0.000274 61 H 46.337700 24.090658 19.933984 0.130193 1.178817 0.85110192E+01 0.83690285E+02 1.748045 1.634408 -1.111713 2.356445 0.997021 3.336283 8.933916 0.529227 1.176985 -0.734019 -0.036757 0.005111 -0.004252 0.037354 -0.002677 0.011556 0.004513 0.021316 0.008538 -0.015071 -0.002972 0.018043 1.803684 2.435671 -0.187078 -0.047794 1.378090 0.033265 1.597291 0.000166 62 H 21.898006 23.393215 18.074401 0.090840 1.536164 0.11648054E+02 0.12343295E+03 2.087062 1.915722 -1.068553 2.364412 0.996232 3.530807 9.698891 0.489199 1.181524 -0.735992 -0.029463 -0.006857 -0.041378 0.051256 -0.002742 0.011356 0.006669 0.034985 0.019184 -0.023056 0.000623 0.022433 2.171104 1.964302 0.031951 0.391362 1.667590 0.109902 2.881419 0.000274 63 H 21.603058 10.722260 9.362837 0.130186 1.178928 0.85121515E+01 0.83704917E+02 1.748223 1.634575 -1.111724 2.356438 0.997021 3.336428 8.934740 0.529167 1.177068 -0.734000 -0.006421 0.019819 -0.031004 0.037353 -0.013315 0.004031 -0.007195 -0.011796 0.002935 -0.015074 -0.002970 0.018044 1.803866 1.493009 -0.133271 -0.009755 1.630356 -0.389238 2.288235 0.000226 64 H 20.487383 11.366395 11.297809 0.090820 1.538395 0.11668438E+02 0.12370785E+03 2.089727 1.917933 -1.068594 2.364386 0.996231 3.531433 9.704158 0.488693 1.182185 -0.735861 -0.029824 0.041079 -0.007034 0.051249 -0.018500 0.000209 -0.010733 -0.014128 0.011054 -0.023056 0.000626 0.022431 2.174000 2.376521 -0.672368 -0.105903 2.346159 0.015724 1.799321 0.000279 65 H 39.323054 16.978516 19.933984 0.130188 1.178893 0.85118328E+01 0.83700886E+02 1.748180 1.634538 -1.111698 2.356452 0.997021 3.336368 8.934492 0.529177 1.177059 -0.734003 0.013954 -0.034388 -0.004251 0.037354 -0.007896 -0.009687 0.007750 -0.015296 0.008542 -0.015074 -0.002970 0.018044 1.803822 1.480571 -0.364433 -0.004907 2.333468 -0.058049 1.597426 0.000225 66 H 39.323054 18.373402 18.074401 0.090824 1.538344 0.11667958E+02 0.12370140E+03 2.089674 1.917888 -1.068576 2.364397 0.996231 3.531377 9.703927 0.488701 1.182178 -0.735862 0.020663 -0.022087 -0.041373 0.051249 -0.013788 -0.011425 0.006503 -0.022278 0.019158 -0.023056 0.000626 0.022431 2.173943 1.771422 -0.144758 -0.291440 1.864678 0.284549 2.885729 0.000284 67 H 24.796196 24.453447 9.362837 0.130186 1.178857 0.85114043E+01 0.83695250E+02 1.748105 1.634462 -1.111729 2.356436 0.997020 3.336361 8.934269 0.529209 1.177008 -0.734014 -0.013953 -0.015470 -0.031004 0.037353 0.011763 0.004213 0.007089 -0.017163 0.002931 -0.015071 -0.002971 0.018042 1.803748 1.480517 0.126105 0.341946 1.642654 0.186178 2.288073 0.000226 68 H 24.796196 23.165176 11.297809 0.090824 1.536332 0.11649632E+02 0.12345440E+03 2.087259 1.915888 -1.068591 2.364389 0.996231 3.530973 9.699671 0.489162 1.181569 -0.735982 -0.020669 -0.046372 -0.007032 0.051255 0.015389 0.009172 0.005536 -0.024969 0.011011 -0.023056 0.000625 0.022431 2.171317 1.769590 0.322421 0.039247 2.947021 -0.099377 1.797342 0.000291 69 H 25.709254 19.513596 6.988098 0.130192 1.178791 0.85108666E+01 0.83688354E+02 1.748007 1.634386 -1.111719 2.356442 0.997021 3.336286 8.933882 0.529234 1.176974 -0.734021 0.016382 0.016874 0.029021 0.037354 0.001126 -0.003310 0.014135 0.002765 0.028315 -0.015070 -0.002973 0.018043 1.803638 1.897296 0.179913 0.379969 1.565760 0.360681 1.947859 0.000167 70 H 23.385573 19.460288 6.950404 0.090835 1.537946 0.11664226E+02 0.12365020E+03 2.089158 1.917458 -1.068547 2.364413 0.996232 3.531081 9.702211 0.488810 1.182026 -0.735896 -0.021028 0.022298 0.041078 0.051252 -0.000381 -0.001948 0.019096 0.013344 0.035413 -0.023055 0.000620 0.022435 2.173380 2.276483 -0.381160 -0.458533 1.968789 0.426187 2.274870 0.000267 71 H 38.409996 13.092974 16.068228 0.130189 1.178856 0.85114680E+01 0.83695922E+02 1.748090 1.634460 -1.111738 2.356432 0.997020 3.336353 8.934211 0.529214 1.176997 -0.734016 -0.016382 0.032985 0.006236 0.037353 0.002745 -0.002165 0.006112 -0.019932 -0.039781 -0.015072 -0.002972 0.018044 1.803726 1.897398 -0.418240 -0.042971 2.132211 0.160459 1.381568 0.000167 72 H 15.085977 13.039666 16.030534 0.090832 1.538284 0.11667419E+02 0.12369419E+03 2.089615 1.917841 -1.068553 2.364410 0.996232 3.531301 9.703642 0.488708 1.182175 -0.735863 0.021029 0.046158 0.007331 0.051250 0.001960 -0.000290 0.007195 -0.020320 -0.065604 -0.023056 0.000625 0.022431 2.173875 2.277026 0.559549 0.206591 2.509337 0.235372 1.735263 0.000266 73 H 20.690000 12.016454 5.597599 0.130188 1.178861 0.85114274E+01 0.83695499E+02 1.748105 1.634461 -1.111727 2.356437 0.997021 3.336361 8.934258 0.529211 1.177004 -0.734015 -0.036757 -0.002305 0.006234 0.037353 0.010002 -0.006374 -0.001181 0.005211 -0.039781 -0.015070 -0.002971 0.018042 1.803749 2.435770 -0.107427 -0.160456 1.593898 -0.043018 1.381578 0.000229 74 H 21.898006 10.030740 5.559904 0.090833 1.536254 0.11648896E+02 0.12344437E+03 2.087163 1.915807 -1.068576 2.364397 0.996231 3.530904 9.699323 0.489181 1.181544 -0.735988 -0.029461 -0.041296 0.007328 0.051255 0.009790 -0.006370 -0.003325 0.006719 -0.065617 -0.023056 0.000626 0.022431 2.171213 1.964396 0.379656 -0.100337 2.815786 -0.296013 1.733458 0.000293 75 H 47.250758 27.209161 17.458728 0.130190 1.178883 0.85117384E+01 0.83699678E+02 1.748165 1.634526 -1.111700 2.356451 0.997021 3.336348 8.934407 0.529181 1.177054 -0.734004 -0.006423 -0.022625 0.029020 0.037354 -0.000636 -0.013899 -0.004203 -0.003335 0.028314 -0.015074 -0.002971 0.018045 1.803805 1.492963 -0.053617 -0.122391 1.970414 -0.509465 1.948037 -0.000175 76 H 33.311233 7.036622 17.421033 0.090821 1.538401 0.11668499E+02 0.12370906E+03 2.089774 1.917972 -1.068561 2.364408 0.996232 3.531379 9.704133 0.488673 1.182227 -0.735852 -0.029826 0.007063 0.041075 0.051251 -0.005969 -0.017512 -0.007866 -0.006016 0.035386 -0.023057 0.000627 0.022431 2.174052 2.376580 -0.323981 -0.598637 1.870004 0.184092 2.275573 -0.000298 77 H 42.516192 25.529967 19.833466 0.130189 1.178834 0.85112851E+01 0.83693730E+02 1.748075 1.634448 -1.111731 2.356439 0.997021 3.336321 8.934124 0.529212 1.177006 -0.734015 0.006422 0.019819 -0.031005 0.037354 0.013314 -0.004035 -0.007193 -0.011794 0.002931 -0.015072 -0.002972 0.018044 1.803709 1.492888 0.133251 0.009754 1.630219 -0.389190 2.288020 -0.000175 78 H 30.808017 18.770249 0.827180 0.090816 1.538482 0.11669274E+02 0.12371968E+03 2.089878 1.918061 -1.068567 2.364402 0.996231 3.531448 9.704508 0.488651 1.182258 -0.735845 0.029825 0.041080 -0.007035 0.051250 0.018500 -0.000211 -0.010735 -0.014123 0.011057 -0.023056 0.000624 0.022432 2.174161 2.376701 0.672443 0.105914 2.346340 0.015722 1.799443 -0.000298 79 H 17.781550 9.282951 9.463355 0.130190 1.178817 0.85111093E+01 0.83691492E+02 1.748046 1.634420 -1.111732 2.356436 0.997021 3.336337 8.934113 0.529223 1.176989 -0.734018 0.036757 0.005109 -0.004250 0.037353 0.002674 -0.011555 0.004514 0.021318 0.008539 -0.015070 -0.002972 0.018042 1.803679 2.435644 0.187076 0.047811 1.378093 0.033269 1.597300 0.000228 80 H 16.573544 8.585508 7.603771 0.090826 1.538044 0.11665142E+02 0.12366259E+03 2.089264 1.917547 -1.068571 2.364395 0.996232 3.531199 9.702705 0.488793 1.182043 -0.735892 0.029462 -0.006852 -0.041372 0.051250 0.002747 -0.011348 0.006643 0.035019 0.019157 -0.023055 0.000620 0.022435 2.173495 1.966350 -0.031994 -0.392031 1.669089 0.110087 2.885047 0.000292 81 H 25.586146 12.109742 17.458728 0.130188 1.178859 0.85114962E+01 0.83696305E+02 1.748097 1.634465 -1.111738 2.356432 0.997020 3.336360 8.934248 0.529211 1.177001 -0.734015 -0.016383 0.016874 0.029020 0.037353 -0.001127 0.003310 0.014137 0.002765 0.028312 -0.015072 -0.002972 0.018044 1.803733 1.897406 -0.179928 -0.379999 1.565833 0.360708 1.947959 -0.000173 82 H 27.909827 12.056434 17.421033 0.090831 1.538288 0.11667461E+02 0.12369476E+03 2.089619 1.917845 -1.068547 2.364413 0.996232 3.531309 9.703673 0.488708 1.182176 -0.735863 0.021029 0.022298 0.041075 0.051250 0.000380 0.001946 0.019098 0.013345 0.035394 -0.023056 0.000624 0.022432 2.173880 2.277032 0.381294 0.458686 1.969215 0.426336 2.275393 -0.000298 83 H 38.533104 20.496827 5.597599 0.130194 1.178780 0.85107681E+01 0.83687127E+02 1.747995 1.634376 -1.111709 2.356448 0.997021 3.336269 8.933817 0.529236 1.176973 -0.734022 0.016382 0.032986 0.006235 0.037354 -0.002746 0.002165 0.006111 -0.019933 -0.039778 -0.015070 -0.002973 0.018043 1.803625 1.897283 0.418205 0.042967 2.132086 0.160445 1.381505 -0.000171 84 H 36.209423 20.443520 5.559904 0.090832 1.538040 0.11665120E+02 0.12366273E+03 2.089307 1.917582 -1.068531 2.364421 0.996232 3.531125 9.702627 0.488772 1.182089 -0.735882 -0.021029 0.046161 0.007331 0.051252 -0.001961 0.000288 0.007193 -0.020328 -0.065606 -0.023056 0.000621 0.022435 2.173541 2.276657 -0.559423 -0.206540 2.508935 0.235313 1.735032 -0.000299 85 H 37.620046 24.382370 9.463355 0.130183 1.178869 0.85115148E+01 0.83696631E+02 1.748119 1.634474 -1.111750 2.356425 0.997020 3.336380 8.934343 0.529206 1.177011 -0.734013 -0.013953 -0.034387 -0.004250 0.037353 0.007893 0.009686 0.007750 -0.015293 0.008539 -0.015071 -0.002971 0.018042 1.803763 1.480527 0.364429 0.004911 2.333400 -0.058032 1.597361 0.000226 86 H 24.796196 3.565696 7.603771 0.090821 1.536370 0.11649979E+02 0.12345914E+03 2.087306 1.915927 -1.068599 2.364383 0.996231 3.531007 9.699846 0.489152 1.181582 -0.735979 -0.020668 -0.022086 -0.041376 0.051254 0.013778 0.011450 0.006498 -0.022246 0.019182 -0.023057 0.000626 0.022430 2.171369 1.769626 0.144482 0.290910 1.862661 0.284024 2.881821 0.000294 87 H 26.499204 17.049593 19.833466 0.130190 1.178891 0.85118088E+01 0.83700579E+02 1.748176 1.634534 -1.111701 2.356452 0.997021 3.336364 8.934473 0.529178 1.177057 -0.734003 0.013953 -0.015470 -0.031005 0.037354 -0.011765 -0.004215 0.007089 -0.017165 0.002935 -0.015074 -0.002970 0.018044 1.803817 1.480568 -0.126104 -0.341954 1.642719 0.186166 2.288165 0.000227 88 H 13.675354 8.357470 0.827180 0.090826 1.538324 0.11667760E+02 0.12369855E+03 2.089634 1.917855 -1.068579 2.364395 0.996231 3.531373 9.703830 0.488713 1.182157 -0.735867 0.020663 -0.046368 -0.007034 0.051249 -0.015368 -0.009190 0.005548 -0.024978 0.011054 -0.023056 0.000625 0.022431 2.173900 1.771392 -0.323017 -0.039331 2.951064 -0.099568 1.799245 0.000294 89 H 27.953428 21.863579 9.463355 0.130190 1.178895 0.85118442E+01 0.83701019E+02 1.748181 1.634538 -1.111720 2.356442 0.997021 3.336366 8.934485 0.529177 1.177058 -0.734003 -0.022805 0.029278 -0.004251 0.037354 -0.010571 0.001868 -0.012266 -0.006025 0.008540 -0.015074 -0.002971 0.018045 1.803823 1.804636 -0.551534 -0.052726 2.009406 0.024775 1.597426 -0.000172 90 H 29.161435 21.166136 7.603771 0.090829 1.538321 0.11667740E+02 0.12369853E+03 2.089657 1.917874 -1.068550 2.364412 0.996232 3.531331 9.703783 0.488701 1.182183 -0.735861 -0.008796 0.028940 -0.041372 0.051250 -0.016540 -0.000080 -0.013147 -0.012742 0.019159 -0.023056 0.000625 0.022432 2.173925 1.715986 -0.112759 0.100705 1.920086 -0.394666 2.885702 -0.000299 91 H 39.987329 12.949339 19.833466 0.130191 1.178845 0.85112992E+01 0.83693942E+02 1.748092 1.634450 -1.111721 2.356441 0.997021 3.336340 8.934192 0.529211 1.177006 -0.734014 -0.020374 -0.004349 -0.031004 0.037353 -0.001550 0.008246 0.000104 0.028956 0.002931 -0.015071 -0.002971 0.018042 1.803734 1.711317 -0.007155 0.332204 1.411832 0.203043 2.288052 0.000224 92 H 26.047804 6.189621 0.827180 0.090824 1.536343 0.11649727E+02 0.12345576E+03 2.087278 1.915903 -1.068587 2.364390 0.996231 3.530975 9.699717 0.489157 1.181579 -0.735980 -0.050494 0.005287 -0.007032 0.051254 -0.003118 0.009380 0.005176 0.039140 0.011013 -0.023057 0.000626 0.022431 2.171339 2.931921 -0.348637 -0.066441 1.784738 0.083679 1.797358 0.000290 93 H 36.165822 16.209996 17.458728 0.130187 1.178805 0.85109958E+01 0.83690016E+02 1.748028 1.634404 -1.111735 2.356434 0.997021 3.336316 8.934009 0.529228 1.176982 -0.734020 0.022805 0.005751 0.029021 0.037354 0.001760 0.010587 -0.009935 0.000568 0.028315 -0.015070 -0.002973 0.018043 1.803660 1.804475 0.233521 0.502352 1.658623 0.148725 1.947884 -0.000172 94 H 34.957815 14.224283 17.421033 0.090832 1.537954 0.11664301E+02 0.12365121E+03 2.089166 1.917464 -1.068547 2.364412 0.996232 3.531102 9.702282 0.488809 1.182026 -0.735896 0.008797 -0.029360 0.041077 0.051252 0.005587 0.015565 -0.011235 -0.007332 0.035413 -0.023055 0.000619 0.022436 2.173390 1.715624 -0.057344 0.139823 2.529666 -0.610198 2.274879 -0.000298 95 H 24.131921 23.015618 5.597599 0.130188 1.178856 0.85114687E+01 0.83695938E+02 1.748091 1.634461 -1.111721 2.356440 0.997021 3.336353 8.934214 0.529213 1.176998 -0.734016 0.020374 -0.030680 0.006234 0.037353 -0.007258 0.004210 -0.004930 0.014719 -0.039783 -0.015071 -0.002971 0.018043 1.803726 1.711301 -0.310796 0.117476 2.318309 -0.117443 1.381568 0.000224 96 H 12.423746 2.843080 5.559904 0.090822 1.538406 0.11668565E+02 0.12370981E+03 2.089764 1.917966 -1.068571 2.364398 0.996231 3.531411 9.704193 0.488679 1.182212 -0.735855 0.050488 -0.004868 0.007332 0.051249 -0.007819 0.006087 -0.003849 0.013551 -0.065603 -0.023056 0.000626 0.022430 2.174036 2.936089 0.179203 0.307168 1.850646 0.061235 1.735372 0.000289 97 H 24.131921 14.003648 4.873031 0.130188 1.178851 0.85113424E+01 0.83694395E+02 1.748090 1.634449 -1.111720 2.356439 0.997021 3.336344 8.934177 0.529215 1.176998 -0.734016 0.020374 0.030680 -0.006235 0.037353 0.007257 -0.004210 -0.004930 0.014719 -0.039781 -0.015071 -0.002971 0.018042 1.803732 1.711315 0.310821 -0.117481 2.318312 -0.117448 1.381569 0.000224 98 H 25.247596 11.964627 4.910725 0.090825 1.536348 0.11649781E+02 0.12345654E+03 2.087291 1.915914 -1.068589 2.364391 0.996231 3.530967 9.699721 0.489153 1.181586 -0.735978 0.050494 0.004866 -0.007328 0.051255 0.007804 -0.006066 -0.003855 0.013594 -0.065617 -0.023057 0.000626 0.022430 2.171352 2.931942 -0.178853 -0.306556 1.848560 0.061118 1.733554 0.000291 99 H 10.518122 6.001563 13.953161 0.130189 1.178898 0.85118580E+01 0.83701128E+02 1.748178 1.634534 -1.111716 2.356443 0.997021 3.336371 8.934476 0.529181 1.177050 -0.734004 0.022805 -0.005750 -0.029020 0.037354 -0.001762 -0.010589 -0.009935 0.000566 0.028315 -0.015074 -0.002971 0.018045 1.803819 1.804633 -0.233553 -0.502415 1.658769 0.148741 1.948056 -0.000172 100 H 34.957815 7.987277 13.990855 0.090837 1.538198 0.11666582E+02 0.12368254E+03 2.089488 1.917732 -1.068549 2.364414 0.996232 3.531247 9.703245 0.488740 1.182125 -0.735874 0.008796 0.029361 -0.041076 0.051251 -0.005589 -0.015565 -0.011235 -0.007330 0.035396 -0.023056 0.000624 0.022432 2.173742 1.715863 0.057354 -0.139859 2.530117 -0.610348 2.275245 -0.000298 101 H 14.339629 9.262220 11.578422 0.130190 1.178853 0.85114453E+01 0.83695717E+02 1.748093 1.634463 -1.111725 2.356440 0.997021 3.336353 8.934238 0.529210 1.177005 -0.734014 -0.020374 0.004349 0.031004 0.037353 0.001550 -0.008246 0.000104 0.028957 0.002932 -0.015071 -0.002971 0.018043 1.803729 1.711303 0.007159 -0.332179 1.411835 0.203045 2.288048 0.000224 102 H 13.223954 8.618085 9.643450 0.090821 1.538394 0.11668451E+02 0.12370811E+03 2.089735 1.917942 -1.068581 2.364391 0.996231 3.531421 9.704154 0.488689 1.182194 -0.735859 -0.050487 -0.005289 0.007035 0.051249 0.003133 -0.009401 0.005185 0.039107 0.011054 -0.023056 0.000625 0.022432 2.174005 2.936040 0.349328 0.066563 1.786647 0.083852 1.799327 0.000291 103 H 27.953428 15.155688 1.007275 0.130188 1.178802 0.85109796E+01 0.83689864E+02 1.748030 1.634407 -1.111742 2.356432 0.997021 3.336312 8.934015 0.529226 1.176988 -0.734018 -0.022805 -0.029278 0.004251 0.037354 0.010568 -0.001869 -0.012266 -0.006024 0.008537 -0.015070 -0.002973 0.018044 1.803662 1.804476 0.551463 0.052716 2.009223 0.024771 1.597286 -0.000172 104 H 29.161435 15.853131 2.866858 0.090825 1.538079 0.11665465E+02 0.12366722E+03 2.089331 1.917602 -1.068558 2.364405 0.996232 3.531190 9.702815 0.488773 1.182078 -0.735885 -0.008797 -0.028942 0.041372 0.051251 0.016538 0.000078 -0.013149 -0.012750 0.019155 -0.023055 0.000619 0.022436 2.173568 1.715745 0.112728 -0.100684 1.919801 -0.394574 2.885158 -0.000300 105 H 34.426908 17.213959 13.953161 0.130185 1.178852 0.85114449E+01 0.83695687E+02 1.748092 1.634462 -1.111739 2.356432 0.997020 3.336353 8.934228 0.529211 1.177004 -0.734015 -0.006422 0.022625 -0.029020 0.037354 0.000634 0.013898 -0.004202 -0.003333 0.028312 -0.015072 -0.002972 0.018044 1.803726 1.492901 0.053613 0.122381 1.970329 -0.509437 1.947948 -0.000175 106 H 33.311233 15.174938 13.990855 0.090817 1.538443 0.11668914E+02 0.12371473E+03 2.089827 1.918018 -1.068570 2.364401 0.996231 3.531421 9.704343 0.488662 1.182242 -0.735848 -0.029825 -0.007062 -0.041075 0.051250 0.005968 0.017512 -0.007867 -0.006015 0.035387 -0.023056 0.000625 0.022431 2.174105 2.376637 0.323990 0.598656 1.870047 0.184093 2.275631 -0.000296 107 H 7.866150 2.791253 4.873031 0.130191 1.178805 0.85109980E+01 0.83690054E+02 1.748028 1.634405 -1.111714 2.356444 0.997021 3.336314 8.934008 0.529228 1.176982 -0.734019 -0.036757 0.002305 -0.006234 0.037353 -0.010003 0.006373 -0.001180 0.005211 -0.039782 -0.015070 -0.002972 0.018042 1.803660 2.435617 0.107432 0.160438 1.593837 -0.043014 1.381527 0.000229 108 H 9.074156 4.776966 4.910725 0.090830 1.538015 0.11664872E+02 0.12365898E+03 2.089236 1.917523 -1.068564 2.364401 0.996232 3.531161 9.702561 0.488796 1.182041 -0.735893 -0.029461 0.041290 -0.007331 0.051251 -0.009783 0.006373 -0.003346 0.006766 -0.065605 -0.023055 0.000621 0.022434 2.173465 1.966325 -0.380270 0.100512 2.819088 -0.296510 1.734981 0.000289 109 H 4.957700 5.524755 1.007275 0.130188 1.178873 0.85115517E+01 0.83697104E+02 1.748124 1.634478 -1.111747 2.356427 0.997020 3.336386 8.934372 0.529205 1.177011 -0.734013 0.036757 -0.005109 0.004250 0.037353 -0.002675 0.011555 0.004514 0.021318 0.008539 -0.015071 -0.002971 0.018042 1.803769 2.435799 -0.187092 -0.047800 1.378144 0.033268 1.597364 0.000228 110 H 29.397394 6.222198 2.866858 0.090828 1.536294 0.11649272E+02 0.12344942E+03 2.087204 1.915841 -1.068589 2.364388 0.996231 3.530951 9.699510 0.489175 1.181549 -0.735986 0.029462 0.006857 0.041376 0.051254 -0.002743 0.011354 0.006669 0.034985 0.019183 -0.023056 0.000625 0.022431 2.171258 1.964434 0.031953 0.391399 1.667689 0.109913 2.881652 0.000290 111 H 29.692342 18.893153 11.578422 0.130194 1.178866 0.85115856E+01 0.83697801E+02 1.748149 1.634512 -1.111695 2.356456 0.997021 3.336318 8.934307 0.529183 1.177055 -0.734003 0.006423 -0.019819 0.031005 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13.953161 0.130192 1.178795 0.85109101E+01 0.83688938E+02 1.748015 1.634394 -1.111722 2.356440 0.997021 3.336300 8.933945 0.529231 1.176979 -0.734020 -0.016382 -0.016874 -0.029020 0.037354 0.001126 -0.003311 0.014136 0.002765 0.028315 -0.015070 -0.002973 0.018043 1.803646 1.897307 0.179914 0.379971 1.565766 0.360682 1.947866 -0.000174 118 H 27.909827 10.155125 13.990855 0.090830 1.538007 0.11664802E+02 0.12365820E+03 2.089246 1.917531 -1.068547 2.364413 0.996232 3.531127 9.702506 0.488789 1.182058 -0.735889 0.021029 -0.022299 -0.041077 0.051252 -0.000382 -0.001947 0.019098 0.013343 0.035411 -0.023056 0.000620 0.022436 2.173476 2.276588 -0.381185 -0.458561 1.968870 0.426214 2.274969 -0.000299 119 H 12.885404 16.522439 4.873031 0.130191 1.178845 0.85113657E+01 0.83694624E+02 1.748076 1.634448 -1.111728 2.356438 0.997021 3.336331 8.934122 0.529217 1.176993 -0.734017 0.016382 -0.032985 -0.006236 0.037354 0.002745 -0.002165 0.006112 -0.019933 -0.039780 -0.015071 -0.002972 0.018044 1.803711 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6.998621 0.104037 2.009051 0.999441 29.526201 85.074339 0.618193 0.420822 -1.060912 0.004558 0.006911 -0.005055 0.009700 -0.008051 -0.016583 -0.015641 -0.008829 -0.001262 -0.027619 0.008157 0.019463 12.053155 10.979940 4.441752 5.361648 9.160133 1.772464 16.019393 0.001848 126 C 21.069842 11.594286 20.087484 0.087296 28.525079 0.33260066E+03 0.73545989E+04 8.240042 6.133899 0.043030 2.019082 0.999713 26.637038 75.655083 0.652963 0.424211 -1.053290 0.014161 0.031704 -0.027703 0.044420 0.001288 -0.026104 -0.009090 -0.027144 -0.082664 -0.043958 0.013604 0.030354 10.036140 9.105983 3.070078 3.499402 7.303281 0.555743 13.699157 -0.000559 127 C 34.451017 20.472543 11.414243 -0.173451 36.151971 0.43646976E+03 0.10276289E+05 9.574273 6.998606 0.104058 2.009059 0.999441 29.525814 85.072670 0.618192 0.420824 -1.060913 0.008117 0.000408 -0.005292 0.009698 -0.001066 -0.011651 -0.008968 0.010044 -0.065862 -0.027618 0.008158 0.019460 12.052934 12.061841 2.075584 3.688449 6.067240 3.248343 18.029722 0.001541 128 C 35.176077 20.879310 12.517638 0.087295 28.525058 0.33260455E+03 0.73546660E+04 8.239957 6.133914 0.043026 2.019081 0.999713 26.636760 75.652840 0.652969 0.424208 -1.053297 0.040921 0.000100 -0.017274 0.044417 -0.010875 -0.034706 -0.004546 -0.014290 -0.038742 -0.043961 0.013602 0.030358 10.035998 11.043280 1.986773 2.733525 5.406597 1.911167 13.658116 -0.000696 129 C 25.252212 17.922952 4.202911 -0.173445 36.151496 0.43646205E+03 0.10276058E+05 9.574157 6.998503 0.104067 2.009064 0.999441 29.525766 85.072233 0.618203 0.420819 -1.060916 0.000145 0.005178 0.008199 0.009698 -0.006785 -0.010190 0.003502 -0.034476 0.041677 -0.027619 0.008158 0.019460 12.052800 20.682720 0.933203 0.527239 6.667653 2.467382 8.808026 0.001547 130 C 23.871340 17.951087 4.235370 0.087297 28.524807 0.33259973E+03 0.73545512E+04 8.239932 6.133868 0.043067 2.019094 0.999713 26.636802 75.653532 0.652971 0.424207 -1.053295 -0.006385 0.020039 0.039123 0.044418 -0.000239 0.013779 0.003497 -0.055571 0.080897 -0.043960 0.013602 0.030358 10.035965 16.023061 0.328814 -0.502463 6.420346 2.285339 7.664488 -0.000694 131 C 13.219338 9.936859 15.496950 -0.173454 36.152254 0.43647368E+03 0.10276412E+05 9.574339 6.998648 0.104038 2.009052 0.999441 29.525986 85.073510 0.618189 0.420825 -1.060911 -0.000146 0.009456 0.002150 0.009698 0.011863 0.002994 0.001592 -0.039881 0.025468 -0.027616 0.008158 0.019458 12.053019 20.683067 -0.808022 -0.704078 10.121262 1.246435 5.354727 0.001545 132 C 14.600210 9.976840 15.512656 0.087294 28.525128 0.33260558E+03 0.73546949E+04 8.239972 6.133925 0.043029 2.019080 0.999713 26.636812 75.653039 0.652969 0.424208 -1.053297 0.006386 0.043566 0.005853 0.044418 -0.012918 0.004813 -0.001260 -0.069024 0.040540 -0.043962 0.013603 0.030359 10.036016 16.023197 0.364324 -0.477480 8.962654 1.386461 5.122196 -0.000697 133 C 13.328084 4.351392 11.414243 -0.173451 36.151250 0.43646428E+03 0.10276142E+05 9.574100 6.998535 0.104059 2.009060 0.999441 29.525900 85.073250 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0.087293 28.525338 0.33260256E+03 0.73546453E+04 8.240072 6.133891 0.043021 2.019079 0.999713 26.637151 75.655222 0.652968 0.424207 -1.053293 0.020374 -0.028117 -0.027703 0.044420 -0.012401 0.005177 0.027148 0.011328 -0.082662 -0.043953 0.013596 0.030356 10.036265 5.095214 -0.754443 -1.268421 11.314212 -3.308571 13.699368 -0.000559 137 C 22.752075 8.493404 11.414243 -0.173454 36.152336 0.43646948E+03 0.10276294E+05 9.574351 6.998571 0.104048 2.009055 0.999441 29.526109 85.073929 0.618198 0.420820 -1.060914 -0.004413 0.006824 -0.005295 0.009699 -0.003825 0.013583 -0.005602 -0.006874 -0.065865 -0.027612 0.008148 0.019465 12.053229 9.363560 -3.633560 -4.657629 8.765708 1.570202 18.030421 0.001838 138 C 22.037273 8.917941 12.517638 0.087293 28.525266 0.33260326E+03 0.73546503E+04 8.240026 6.133887 0.043033 2.019082 0.999713 26.637032 75.654350 0.652972 0.424205 -1.053296 -0.020549 0.035390 -0.017274 0.044420 0.011619 0.021286 -0.027782 -0.011691 -0.038743 -0.043954 0.013596 0.030357 10.036186 8.536420 -3.434147 -3.021952 7.913531 1.411646 13.658606 -0.000564 139 C 10.827946 16.542281 0.297785 -0.173452 36.151347 0.43646544E+03 0.10276177E+05 9.574119 6.998545 0.104057 2.009059 0.999441 29.525945 85.073413 0.618198 0.420821 -1.060913 -0.008262 0.000492 -0.005055 0.009698 0.007842 0.021831 -0.006545 -0.009535 -0.001262 -0.027614 0.008158 0.019456 12.052702 13.460570 -3.008413 -4.215018 6.678124 3.756961 16.019412 0.001552 140 C 24.307608 23.555655 20.087484 0.087296 28.528441 0.33266442E+03 0.73563245E+04 8.241084 6.134958 0.043043 2.019087 0.999713 26.637121 75.655707 0.652835 0.424276 -1.053254 -0.034537 -0.003587 -0.027701 0.044418 0.011105 0.020921 -0.018063 0.015804 -0.082666 -0.043956 0.013605 0.030351 10.037531 10.412123 -2.315633 -2.231777 5.997627 2.753654 13.702842 -0.000690 141 C 15.719475 13.592586 4.202911 -0.173450 36.151944 0.43646994E+03 0.10276298E+05 9.574274 6.998612 0.104052 2.009059 0.999441 29.525813 85.072783 0.618191 0.420824 -1.060912 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0.73546125E+04 8.240030 6.133904 0.043043 2.019086 0.999713 26.636983 75.654743 0.652964 0.424210 -1.053291 0.034536 -0.027313 0.005850 0.044418 -0.023432 -0.003499 -0.003543 0.056873 0.040538 -0.043959 0.013603 0.030356 10.036125 10.412667 2.875270 1.439524 14.573501 -0.279711 5.122206 -0.000695 145 C 27.643604 16.416712 15.914938 -0.173450 36.151274 0.43646475E+03 0.10276156E+05 9.574105 6.998540 0.104051 2.009058 0.999441 29.525918 85.073314 0.618198 0.420821 -1.060913 0.008261 0.004601 -0.002149 0.009697 0.023196 0.000116 -0.003394 -0.000623 0.025474 -0.027613 0.008158 0.019455 12.052675 13.460533 -4.976719 -1.431350 17.342851 -0.013611 5.354641 0.001548 146 C 26.987792 17.632573 15.899232 0.087295 28.528508 0.33266564E+03 0.73563557E+04 8.241091 6.134967 0.043052 2.019088 0.999713 26.637149 75.655723 0.652835 0.424275 -1.053255 0.034537 0.027312 -0.005852 0.044418 0.023428 0.003497 -0.003543 0.056876 0.040545 -0.043958 0.013605 0.030353 10.037537 10.412108 -2.876001 -1.439275 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-0.074273 0.105038 0.128645 0.009565 0.006763 0.039013 0.019469 -0.074640 -0.052466 0.013835 0.038631 13.382849 6.453780 0.926087 0.654830 15.594032 -3.545010 18.100736 0.024283 380 N 12.823850 9.694902 1.995283 -0.210370 42.527212 0.55243065E+03 0.13661585E+05 10.522632 7.797468 -0.575856 1.832064 0.997555 29.069710 83.147756 0.600098 0.412725 -1.076538 -0.000002 0.074271 -0.105037 0.128643 -0.009571 -0.006768 0.039012 0.019471 -0.074645 -0.052467 0.013829 0.038638 13.382516 6.453784 -0.926674 -0.655263 15.594346 -3.542821 18.099416 0.024282 381 N 30.075519 19.655157 8.475346 -0.210360 42.526852 0.55242517E+03 0.13661408E+05 10.522558 7.797417 -0.575850 1.832068 0.997554 29.069524 83.146946 0.600102 0.412724 -1.076539 -0.064320 0.037136 0.105035 0.128641 0.003646 0.030404 -0.025366 -0.026309 -0.074642 -0.052467 0.013831 0.038636 13.382404 12.506525 -4.421274 -3.395709 9.541395 1.203885 18.099292 -0.025826 382 N 27.631806 6.258329 1.995283 -0.210371 42.526421 0.55241919E+03 0.13661292E+05 10.522558 7.797401 -0.575835 1.832072 0.997555 29.069871 83.149413 0.600096 0.412726 -1.076532 0.064322 -0.037135 -0.105038 0.128644 0.013212 0.037168 -0.013648 0.006835 -0.074641 -0.052466 0.013834 0.038632 13.382792 14.110938 -3.494799 -2.742624 7.936817 2.339592 18.100621 0.024282 383 N 34.043731 14.542352 15.705944 -0.210360 42.526679 0.55242462E+03 0.13661399E+05 10.522540 7.797430 -0.575841 1.832071 0.997554 29.069523 83.147121 0.600099 0.412725 -1.076537 0.064321 0.111405 -0.000000 0.128640 -0.029886 0.006693 -0.003868 0.034499 0.107789 -0.052472 0.013837 0.038635 13.382318 12.506409 4.675234 3.036419 17.905084 -1.753110 9.735461 -0.025829 384 N 10.839744 3.967281 5.235315 -0.210366 42.526852 0.55242832E+03 0.13661515E+05 10.522569 7.797460 -0.575849 1.832067 0.997555 29.069616 83.147487 0.600097 0.412726 -1.076537 -0.064322 -0.111408 -0.000000 0.128643 -0.039454 -0.000074 0.000040 0.045549 0.041509 -0.052474 0.013836 0.038637 13.382315 14.111472 3.748556 2.381208 18.439978 -1.374817 7.595497 0.024280 385 O 32.059625 11.105780 15.705944 -0.860128 108.547886 0.15425901E+04 0.48667794E+05 18.547926 12.360172 -0.557691 1.727944 0.998866 40.281733 124.652245 0.522739 0.371390 -1.119985 0.000002 -0.000002 -0.000000 0.000003 -0.000011 0.000005 0.000003 -0.000011 -0.684528 -0.228176 0.114076 0.114100 27.915659 37.185268 -0.000045 0.000034 37.185398 0.000012 9.376312 -0.269632 386 O 25.647700 7.403853 5.235315 -0.860127 108.595807 0.15431792E+04 0.48692618E+05 18.555490 12.364027 -0.557736 1.727935 0.998865 40.285834 124.686195 0.522546 0.371479 -1.119881 -0.000000 -0.000000 0.000001 0.000001 -0.131939 -0.093296 -0.053863 -0.152349 0.228525 -0.228525 0.114261 0.114264 27.929352 18.654644 -10.709426 -7.572763 31.020855 -4.372172 34.112558 0.253178 387 O 12.823850 7.403853 5.235315 -0.860126 108.547079 0.15425815E+04 0.48667439E+05 18.547851 12.360151 -0.557683 1.727947 0.998866 40.281576 124.651501 0.522739 0.371390 -1.119985 -0.000001 0.000000 -0.000003 0.000003 0.131738 0.093154 -0.053795 -0.152115 0.228197 -0.228183 0.114079 0.114104 27.915492 18.645878 10.703562 7.568611 31.005281 -4.369842 34.095317 0.253182 388 O 32.059625 18.509633 5.235315 -0.860134 108.548735 0.15426017E+04 0.48668283E+05 18.548063 12.360251 -0.557697 1.727942 0.998866 40.281788 124.652830 0.522735 0.371392 -1.119983 0.000001 0.000001 0.000002 0.000002 0.000001 -0.000012 0.107570 0.304238 0.228187 -0.228183 0.114080 0.114103 27.915854 37.185490 0.000018 -0.000052 12.466308 8.739652 34.095765 -0.269611 389 O 19.235775 18.509633 5.235315 -0.860127 108.546300 0.15425769E+04 0.48667208E+05 18.547695 12.360090 -0.557670 1.727949 0.998866 40.281643 124.651194 0.522744 0.371388 -1.119988 0.000002 0.000002 0.000000 0.000003 -0.000011 0.000005 -0.000002 -0.000025 -0.684481 -0.228160 0.114063 0.114097 27.915163 37.184477 -0.000110 0.000032 37.184814 0.000022 9.376199 0.253167 390 O 25.647700 22.211560 15.705944 -0.860132 108.596748 0.15431915E+04 0.48693110E+05 18.555572 12.364060 -0.557744 1.727931 0.998865 40.286045 124.687038 0.522546 0.371478 -1.119882 -0.000000 -0.000001 0.000003 0.000003 -0.131932 -0.093290 -0.053865 -0.152356 0.228529 -0.228520 0.114254 0.114265 27.929499 18.654737 -10.709514 -7.572761 31.021076 -4.372225 34.112683 0.253201 391 O 38.471550 22.211560 15.705944 -0.860133 108.549913 0.15426182E+04 0.48668920E+05 18.548166 12.360293 -0.557687 1.727943 0.998866 40.282046 124.653671 0.522736 0.371390 -1.119985 -0.000000 0.000000 -0.000002 0.000002 0.131736 0.093151 -0.053799 -0.152128 0.228207 -0.228185 0.114074 0.114111 27.916110 18.646238 10.703832 7.568735 31.006028 -4.370036 34.096063 0.253183 392 O 19.235775 11.105780 15.705944 -0.860125 108.547068 0.15425792E+04 0.48667357E+05 18.547850 12.360140 -0.557691 1.727945 0.998866 40.281558 124.651508 0.522739 0.371390 -1.119985 -0.000002 -0.000001 -0.000002 0.000002 0.000001 -0.000011 0.107569 0.304234 0.228220 -0.228184 0.114076 0.114108 27.915523 37.185022 -0.000004 -0.000107 12.466180 8.739543 34.095368 0.253176 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.992348 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1981620 The rms potential error without charges in kcal/mol is= 2.56859 The rms potential error with partial charges in kcal/mol is= 1.15592 The RRMSE value at monopole order= 0.45002 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15362 The RRMSE value at monopole order with cloud penetration is= 0.44913 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30245 The RRMSE value at dipole order= 0.11775 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29975 The RRMSE value at dipole order with cloud penetration= 0.11670 ****************************************************** 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.