356 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.829400 0.000000 0.000000 }, { 0.000000 20.403200 0.000000 }, { 0.000000 4.945689 19.794715 }] Cu 11.468168 8.973317 17.550786 0.372179 Cu 11.311343 6.128996 14.974702 0.310852 Cu 11.468168 8.646816 12.141286 0.372177 Cu 11.311343 11.491137 14.717371 0.310852 Cu 9.275932 19.202480 4.451436 0.372180 Cu 9.432757 16.013765 2.316378 0.310849 Cu 9.275932 13.875165 5.445922 0.372178 Cu 9.432757 17.063879 7.580980 0.310850 Cu 2.361232 16.375572 2.243929 0.372176 Cu 2.518057 19.219893 4.820013 0.310849 Cu 2.361232 16.702073 7.653429 0.372180 Cu 2.518057 13.857752 5.077344 0.310848 Cu 4.553468 6.146409 15.343279 0.372181 Cu 4.396643 9.335124 17.478337 0.310852 Cu 4.553468 11.473724 14.348793 0.372179 Cu 4.396643 8.285010 12.213735 0.310852 H 11.376064 5.650134 0.263270 0.091342 H 10.123121 7.165504 1.379692 0.130136 H 7.290860 11.721136 18.355639 0.123834 H 8.637843 10.144244 17.344129 0.090738 H 6.775023 11.485037 4.026245 0.121058 H 5.374105 12.924421 5.140687 0.101736 H 2.402167 11.995521 2.802932 0.084416 H 3.684152 10.404781 1.735997 0.114077 H 12.588903 23.679415 15.170670 0.085156 H 0.656896 22.822023 16.075288 0.122323 H 1.070396 5.728906 18.201240 0.128871 H 13.005168 6.526698 17.221402 0.070506 H 11.376064 7.024311 9.634088 0.091343 H 10.123121 5.508940 8.517666 0.130137 H 7.290860 5.898997 11.336433 0.123835 H 8.637843 7.475889 12.347943 0.090738 H 6.775023 21.592608 5.871112 0.121057 H 5.374105 20.153223 4.756670 0.101736 H 2.402167 21.082123 7.094426 0.084415 H 3.684152 2.269664 8.161361 0.114077 H 12.588903 14.343918 14.521403 0.085158 H 0.656896 15.201310 13.616784 0.122333 H 1.070396 11.891227 11.490832 0.128873 H 13.005168 11.093435 12.470670 0.070507 H 9.368036 1.624998 5.417813 0.091342 H 10.620979 3.075447 6.617373 0.130136 H 13.453240 20.649395 6.922212 0.123834 H 12.106257 19.285816 5.637535 0.090737 H 0.139677 6.690117 10.166566 0.121058 H 1.540595 8.120227 11.292885 0.101737 H 4.512533 5.627027 10.958354 0.084417 H 3.230548 4.206319 9.673677 0.114077 H 8.155197 20.458070 19.295888 0.085158 H 6.257804 21.127880 18.244789 0.122329 H 5.844304 19.047098 1.146114 0.128872 H 7.738932 18.289864 2.157624 0.070506 H 9.368036 11.049447 4.479544 0.091342 H 10.620979 9.598998 3.279984 0.130136 H 13.453240 12.428250 2.975146 0.123833 H 12.106257 13.791828 4.259823 0.090737 H 0.139677 10.930017 19.525507 0.121058 H 1.540595 9.499907 18.399188 0.101736 H 4.512533 11.993107 18.733718 0.084416 H 3.230548 8.468126 0.223680 0.114076 H 8.155197 17.565263 10.396184 0.085155 H 6.257804 16.895453 11.447284 0.122329 H 5.844304 14.030547 8.751244 0.128871 H 7.738932 14.787780 7.739734 0.070506 H 2.453336 19.698755 19.531445 0.091347 H 3.706279 18.183385 18.415023 0.130138 H 6.538540 13.627753 1.439076 0.123837 H 5.191557 15.204645 2.450586 0.090741 H 7.054377 13.863852 15.768470 0.121058 H 8.455295 12.424468 14.654028 0.101737 H 11.427233 13.353368 16.991783 0.084415 H 10.145248 14.944108 18.058718 0.114077 H 1.240497 1.669474 4.624045 0.085158 H 13.172504 2.526866 3.719427 0.122329 H 12.759004 19.619983 1.593475 0.128875 H 0.824232 18.822191 2.573313 0.070508 H 2.453336 18.324578 10.160627 0.091342 H 3.706279 19.839949 11.277049 0.130138 H 6.538540 19.449892 8.458282 0.123834 H 5.191557 17.873000 7.446772 0.090737 H 7.054377 3.756281 13.923603 0.121057 H 8.455295 5.195666 15.038045 0.101736 H 11.427233 4.266766 12.700289 0.084416 H 10.145248 23.079225 11.633354 0.114078 H 1.240497 11.004971 5.273312 0.085157 H 13.172504 10.147579 6.177931 0.122330 H 12.759004 13.457662 8.303883 0.128872 H 0.824232 14.255454 7.324045 0.070506 H 4.461364 23.723891 14.376902 0.091341 H 3.208421 22.273442 13.177342 0.130135 H 0.376160 4.699494 12.872503 0.123833 H 1.723143 6.063073 14.157180 0.090737 H 13.689723 18.658772 9.628149 0.121057 H 12.288805 17.228662 8.501830 0.101735 H 9.316867 19.721862 8.836361 0.084416 H 10.598852 21.142570 10.121038 0.114077 H 5.674203 4.890819 0.498827 0.085159 H 7.571597 4.221009 1.549926 0.122329 H 7.985096 6.301791 18.648601 0.128872 H 6.090468 7.059025 17.637091 0.070506 H 4.461364 14.299442 15.315171 0.091342 H 3.208421 15.749891 16.514731 0.130137 H 0.376160 12.920639 16.819569 0.123834 H 1.723143 11.557061 15.534892 0.090738 H 13.689723 14.418872 0.269208 0.121059 H 12.288805 15.848982 1.395527 0.101738 H 9.316867 13.355782 1.060997 0.084416 H 10.598852 16.880763 19.571035 0.114076 H 5.674203 7.783626 9.398531 0.085156 H 7.571597 8.453436 8.347431 0.122327 H 7.985096 11.318342 11.043471 0.128872 H 6.090468 10.561109 12.054981 0.070506 W 11.415755 8.810067 14.846036 0.753974 W 9.328345 16.538822 4.948679 0.753973 W 2.413645 16.538822 4.948679 0.753971 W 4.501055 8.810067 14.846036 0.753976 C 10.544918 10.825523 19.711577 0.091783 C 9.811959 6.786583 0.589883 -0.153581 C 8.560399 7.143715 0.059384 0.056317 C 8.117858 11.503554 18.717883 -0.176504 C 8.946239 10.565642 18.116123 0.091639 C 7.718188 8.158415 0.756158 0.242665 C 6.242591 9.848693 2.009164 0.259668 C 5.386551 10.758594 2.735630 0.048366 C 5.881644 11.549221 3.776832 -0.142112 C 5.039433 12.426541 4.430057 0.086836 C 3.283100 11.871982 3.076099 0.081800 C 4.063078 10.925415 2.407037 -0.160750 C 13.067400 24.191828 15.784306 0.079546 C 0.367862 23.667265 16.330640 -0.162286 C 1.084225 24.377704 17.255053 0.078538 C 0.618174 5.206354 17.579686 -0.138526 C 13.309415 5.679786 16.983865 0.106369 C 2.373125 23.893143 17.838997 0.255451 C 10.544918 6.794611 9.980495 0.091783 C 9.811959 5.887862 9.307475 -0.153582 C 8.560399 5.530729 9.837973 0.056317 C 8.117858 6.116579 10.974190 -0.176504 C 8.946239 7.054492 11.575949 0.091639 C 7.718188 4.516029 9.141199 0.242665 C 6.242591 2.825751 7.888194 0.259668 C 5.386551 1.915850 7.161728 0.048366 C 5.881644 21.528424 6.120526 -0.142112 C 5.039433 20.651104 5.467300 0.086837 C 3.283100 21.205663 6.821259 0.081800 C 4.063078 22.152230 7.490320 -0.160751 C 13.067400 13.831505 13.907767 0.079548 C 0.367862 14.356068 13.361433 -0.162288 C 1.084225 13.645629 12.437019 0.078540 C 0.618174 12.413779 12.112386 -0.138526 C 13.309415 11.940347 12.708207 0.106370 C 2.373125 14.130190 11.853075 0.255451 C 10.199183 21.747800 5.724632 0.091783 C 10.932141 2.217343 6.441200 -0.153582 C 12.183701 1.789233 6.916273 0.056316 C 12.626242 20.948093 6.623312 -0.176504 C 11.797861 20.136933 5.859236 0.091640 C 13.025912 2.711188 7.731816 0.242666 C 0.672109 4.336545 9.067959 0.259669 C 1.528149 5.261903 9.774630 0.048366 C 1.033056 6.463700 10.289293 -0.142112 C 1.875267 7.310104 10.982108 0.086837 C 3.631600 5.862101 10.772284 0.081800 C 2.851622 4.983548 10.016126 -0.160751 C 7.676700 21.177613 19.644275 0.079549 C 6.546838 21.580501 19.002926 -0.162289 C 5.830475 22.649555 19.468102 0.078538 C 6.296526 18.317415 0.789809 -0.138527 C 7.434685 17.854122 1.393548 0.106370 C 4.541575 23.098627 18.856446 0.255446 C 10.199183 11.329845 4.172726 0.091783 C 10.932141 10.457102 3.456157 -0.153582 C 12.183701 10.885211 2.981084 0.056316 C 12.626242 12.129551 3.274046 -0.176504 C 11.797861 12.940712 4.038122 0.091639 C 13.025912 9.963256 2.165542 0.242666 C 0.672109 8.337900 0.829399 0.259669 C 1.528149 7.412541 0.122727 0.048366 C 1.033056 11.156434 19.402780 -0.142112 C 1.875267 10.310029 18.709965 0.086837 C 3.631600 11.758032 18.919789 0.081799 C 2.851622 12.636586 19.675947 -0.160750 C 7.676700 16.845720 10.047797 0.079546 C 6.546838 16.442832 10.689146 -0.162289 C 5.830475 15.373779 10.223970 0.078538 C 6.296526 14.760230 9.107548 -0.138527 C 7.434685 15.223522 8.503810 0.106368 C 4.541575 14.924706 10.835627 0.255445 C 3.284483 14.523366 0.083138 0.091783 C 4.017441 18.562306 19.204832 -0.153579 C 5.269001 18.205174 19.735331 0.056319 C 5.711542 13.845335 1.076832 -0.176503 C 4.883161 14.783247 1.678592 0.091641 C 6.111212 17.190474 19.038557 0.242664 C 7.586809 15.500196 17.785551 0.259670 C 8.442849 14.590295 17.059085 0.048366 C 7.947756 13.799668 16.017883 -0.142112 C 8.789967 12.922348 15.364658 0.086836 C 10.546300 13.476907 16.718616 0.081801 C 9.766322 14.423474 17.387678 -0.160749 C 0.762000 1.157061 4.010409 0.079548 C 13.461538 1.681624 3.464075 -0.162287 C 12.745175 0.971185 2.539662 0.078540 C 13.211226 20.142535 2.215029 -0.138528 C 0.519985 19.669103 2.810850 0.106368 C 11.456275 1.455746 1.955718 0.255451 C 3.284483 18.554278 9.814220 0.091783 C 4.017441 19.461027 10.487240 -0.153583 C 5.269001 19.818160 9.956742 0.056316 C 5.711542 19.232310 8.820525 -0.176504 C 4.883161 18.294397 8.218766 0.091639 C 6.111212 20.832860 10.653516 0.242666 C 7.586809 22.523138 11.906521 0.259668 C 8.442849 23.433039 12.632987 0.048367 C 7.947756 3.820465 13.674189 -0.142111 C 8.789967 4.697785 14.327415 0.086838 C 10.546300 4.143226 12.973456 0.081801 C 9.766322 3.196659 12.304395 -0.160750 C 0.762000 11.517384 5.886948 0.079547 C 13.461538 10.992821 6.433282 -0.162288 C 12.745175 11.703260 7.357696 0.078539 C 13.211226 12.935110 7.682329 -0.138527 C 0.519985 13.408542 7.086508 0.106369 C 11.456275 11.218699 7.941640 0.255452 C 3.630218 3.601089 14.070083 0.091782 C 2.897259 23.131546 13.353515 -0.153583 C 1.645699 23.559656 12.878442 0.056315 C 1.203158 4.400796 13.171403 -0.176504 C 2.031539 5.211956 13.935479 0.091639 C 0.803488 22.637701 12.062899 0.242666 C 13.157291 21.012344 10.726756 0.259669 C 12.301251 20.086986 10.020085 0.048366 C 12.796344 18.885189 9.505422 -0.142112 C 11.954133 18.038785 8.812607 0.086837 C 10.197800 19.486788 9.022431 0.081799 C 10.977778 20.365341 9.778589 -0.160752 C 6.152700 4.171276 0.150440 0.079549 C 7.282562 3.768388 0.791789 -0.162288 C 7.998925 2.699334 0.326613 0.078538 C 7.532874 7.031474 19.004906 -0.138527 C 6.394715 7.494767 18.401167 0.106370 C 9.287825 2.250262 0.938269 0.255446 C 3.630218 14.019044 15.621989 0.091783 C 2.897259 14.891787 16.338558 -0.153583 C 1.645699 14.463678 16.813631 0.056316 C 1.203158 13.219338 16.520669 -0.176504 C 2.031539 12.408177 15.756593 0.091639 C 0.803488 15.385633 17.629173 0.242666 C 13.157291 17.010989 18.965316 0.259668 C 12.301251 17.936348 19.671988 0.048366 C 12.796344 14.192455 0.391935 -0.142115 C 11.954133 15.038860 1.084750 0.086834 C 10.197800 13.590857 0.874926 0.081799 C 10.977778 12.712303 0.118768 -0.160749 C 6.152700 8.503169 9.746918 0.079548 C 7.282562 8.906057 9.105569 -0.162288 C 7.998925 9.975110 9.570745 0.078538 C 7.532874 10.588659 10.687167 -0.138527 C 6.394715 10.125367 11.290905 0.106370 C 9.287825 10.424183 8.959088 0.255445 S 10.135982 7.620868 16.238792 -0.435289 S 12.694006 10.195918 16.035303 -0.450750 S 10.135982 9.999265 13.453280 -0.435289 S 12.694006 7.424215 13.656770 -0.450749 S 10.608118 17.601783 3.457345 -0.435291 S 8.050094 18.028548 6.004925 -0.450749 S 10.608118 15.475861 6.440013 -0.435286 S 8.050094 15.049096 3.892433 -0.450752 S 3.693418 17.728021 3.555923 -0.435290 S 1.135394 15.152971 3.759412 -0.450749 S 3.693418 15.349624 6.341435 -0.435287 S 1.135394 17.924674 6.137945 -0.450750 S 3.221282 7.747106 16.337370 -0.435290 S 5.779306 7.320341 13.789790 -0.450751 S 3.221282 9.873028 13.354702 -0.435289 S 5.779306 10.299793 15.902282 -0.450751 N 10.154928 10.225174 18.570412 -0.186314 N 8.246471 8.787114 1.827052 -0.145560 N 7.481705 9.691700 2.450586 -0.141109 N 6.498435 8.369694 0.287023 -0.166670 N 5.747499 9.280648 0.944208 -0.167119 N 3.742236 12.592317 4.071971 -0.181311 N 12.622093 4.986968 16.089144 -0.188078 N 2.893110 24.616008 18.804979 -0.127526 N 2.879281 22.777225 17.365903 -0.151201 N 10.154928 7.394959 11.121661 -0.186314 N 8.246471 3.887331 8.070305 -0.145560 N 7.481705 2.982744 7.446772 -0.141108 N 6.498435 4.304751 9.610334 -0.166669 N 5.747499 3.393797 8.953150 -0.167118 N 3.742236 20.485327 5.825387 -0.181312 N 12.622093 12.633166 13.602928 -0.188077 N 2.893110 13.407325 10.887093 -0.127528 N 2.879281 15.246109 12.326169 -0.151201 N 10.589172 20.495144 5.418803 -0.186314 N 12.497629 3.902540 8.082182 -0.145560 N 13.262395 4.726748 8.808648 -0.141108 N 0.416265 2.307258 8.050511 -0.166669 N 1.167201 3.165657 8.774997 -0.167118 N 3.172464 7.002881 11.229740 -0.181312 N 8.122007 16.818147 0.938269 -0.188077 N 4.021590 24.211022 19.323601 -0.127495 N 4.035419 22.369147 17.888484 -0.151169 N 10.589172 12.582500 4.478554 -0.186314 N 12.497629 8.771904 1.815175 -0.145561 N 13.262395 7.947697 1.088709 -0.141109 N 0.416265 10.367186 1.846847 -0.166671 N 1.167201 9.508788 1.122360 -0.167119 N 3.172464 10.617252 18.462333 -0.181312 N 8.122007 16.259498 8.959088 -0.188076 N 4.021590 13.812312 10.368472 -0.127495 N 4.035419 15.654187 11.803589 -0.151168 N 3.674472 15.123715 1.224303 -0.186313 N 5.582929 16.561775 17.967663 -0.145562 N 6.347695 15.657189 17.344129 -0.141110 N 7.330965 16.979195 19.507692 -0.166671 N 8.081901 16.068241 18.850507 -0.167119 N 10.087164 12.756572 15.722744 -0.181313 N 1.207307 20.361921 3.705571 -0.188076 N 10.936290 0.732881 0.989736 -0.127529 N 10.950119 2.571664 2.428812 -0.151201 N 3.674472 17.953930 8.673054 -0.186314 N 5.582929 21.461558 11.724410 -0.145560 N 6.347695 22.366145 12.347943 -0.141109 N 7.330965 21.044138 10.184381 -0.166669 N 8.081901 21.955092 10.841565 -0.167118 N 10.087164 4.863562 13.969328 -0.181313 N 1.207307 12.715723 6.191787 -0.188076 N 10.936290 11.941564 8.907622 -0.127527 N 10.950119 10.102780 7.468546 -0.151201 N 3.240228 4.853745 14.375912 -0.186314 N 1.331771 21.446349 11.712533 -0.145559 N 0.567005 20.622141 10.986067 -0.141107 N 13.413135 23.041631 11.744204 -0.166669 N 12.662199 22.183232 11.019718 -0.167118 N 10.656936 18.346008 8.564975 -0.181310 N 5.707393 8.530742 18.856446 -0.188077 N 9.807810 1.137867 0.471114 -0.127496 N 9.793981 2.979742 1.906231 -0.151169 N 3.240228 12.766389 15.316161 -0.186314 N 1.331771 16.576985 17.979540 -0.145562 N 0.567005 17.401192 18.706006 -0.141112 N 13.413135 14.981703 17.947868 -0.166670 N 12.662199 15.840101 18.672355 -0.167119 N 10.656936 14.731637 1.332382 -0.181311 N 5.707393 9.089391 10.835627 -0.188078 N 9.807810 11.536577 9.426243 -0.127495 N 9.793981 9.694702 7.991126 -0.151169 Cl 12.767855 8.254675 19.281042 -0.528540 Cl 12.767855 9.365458 10.411030 -0.528538 Cl 7.976245 20.706937 3.334816 -0.528542 Cl 7.976245 12.370707 6.562542 -0.528539 Cl 1.061545 17.094214 0.513673 -0.528527 Cl 1.061545 15.983431 9.383685 -0.528541 Cl 5.853155 4.641952 16.459899 -0.528542 Cl 5.853155 12.978182 13.232173 -0.528540 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 11.468168 8.973317 17.550786 0.372179 87.799399 0.20233881E+04 0.66060573E+05 17.661231 15.995513 0.666157 1.992984 0.998752 54.904739 154.880175 0.395635 0.474186 -1.089602 0.033609 -0.024466 0.046629 0.062469 0.077447 0.027843 -0.013274 0.028838 -0.032234 -0.084225 -0.001747 0.085971 19.458037 15.957106 -2.738128 -2.495680 18.086962 2.003065 24.330042 -0.000867 2 Cu 11.311343 6.128996 14.974702 0.310852 89.578976 0.19580672E+04 0.63201693E+05 17.401938 15.349420 0.741917 2.024360 0.997389 54.636471 151.641292 0.420550 0.451219 -1.106769 0.003396 0.002677 0.019089 0.019573 0.004971 -0.090585 0.032374 0.075642 0.036949 -0.087166 -0.028000 0.115166 19.824512 19.287579 0.454883 5.168334 22.958984 1.626068 17.226972 -0.000597 3 Cu 11.468168 8.646816 12.141286 0.372177 87.799428 0.20233887E+04 0.66060609E+05 17.661252 15.995530 0.666155 1.992983 0.998752 54.904746 154.880299 0.395634 0.474187 -1.089601 0.033610 0.024468 -0.046627 0.062470 -0.077444 -0.027842 -0.013271 0.028840 -0.032231 -0.084221 -0.001748 0.085969 19.458062 15.957128 2.738136 2.495684 18.086982 2.003073 24.330077 -0.000898 4 Cu 11.311343 11.491137 14.717371 0.310852 89.579181 0.19580728E+04 0.63201916E+05 17.401953 15.349432 0.741932 2.024364 0.997389 54.636566 151.641564 0.420550 0.451219 -1.106770 0.003397 -0.002677 -0.019090 0.019574 -0.004972 0.090584 0.032374 0.075641 0.036945 -0.087166 -0.027998 0.115165 19.824530 19.287587 -0.454902 -5.168335 22.959016 1.626079 17.226985 -0.000598 5 Cu 9.275932 19.202480 4.451436 0.372180 87.799497 0.20233900E+04 0.66060635E+05 17.661217 15.995498 0.666174 1.992988 0.998752 54.904777 154.880158 0.395636 0.474184 -1.089603 -0.033609 0.039308 -0.035041 0.062470 -0.045785 -0.068386 -0.011314 0.036677 -0.008713 -0.084222 -0.001746 0.085969 19.458023 15.957101 3.084971 2.051526 24.905318 0.299508 17.511651 -0.000896 6 Cu 9.432757 16.013765 2.316378 0.310849 89.578912 0.19580663E+04 0.63201673E+05 17.401953 15.349435 0.741904 2.024357 0.997389 54.636414 151.641253 0.420549 0.451220 -1.106768 -0.003396 0.019169 -0.002028 0.019573 0.086678 -0.026780 0.015330 0.007426 -0.167695 -0.087165 -0.028000 0.115166 19.824525 19.287585 -5.124460 0.811454 18.328582 2.782983 21.857409 -0.000598 7 Cu 9.275932 13.875165 5.445922 0.372178 87.799551 0.20233924E+04 0.66060732E+05 17.661228 15.995510 0.666171 1.992987 0.998752 54.904807 154.880284 0.395636 0.474184 -1.089603 -0.033610 -0.039308 0.035039 0.062470 0.045785 0.068387 -0.011315 0.036678 -0.008712 -0.084223 -0.001747 0.085970 19.458032 15.957101 -3.084970 -2.051516 24.905333 0.299500 17.511662 -0.000865 8 Cu 9.432757 17.063879 7.580980 0.310850 89.578571 0.19580574E+04 0.63201333E+05 17.401942 15.349428 0.741887 2.024353 0.997389 54.636238 151.640837 0.420547 0.451222 -1.106767 -0.003396 -0.019169 0.002027 0.019573 -0.086678 0.026780 0.015330 0.007426 -0.167694 -0.087165 -0.028001 0.115166 19.824509 19.287567 5.124448 -0.811469 18.328565 2.782976 21.857395 -0.000597 9 Cu 2.361232 16.375572 2.243929 0.372176 87.799611 0.20233939E+04 0.66060819E+05 17.661273 15.995548 0.666161 1.992984 0.998752 54.904822 154.880554 0.395634 0.474186 -1.089601 -0.033610 0.024468 -0.046628 0.062470 0.077444 0.027843 -0.013273 0.028840 -0.032229 -0.084222 -0.001746 0.085968 19.458086 15.957142 -2.738135 -2.495691 18.087004 2.003076 24.330112 -0.000920 10 Cu 2.518057 19.219893 4.820013 0.310849 89.579030 0.19580690E+04 0.63201778E+05 17.401962 15.349441 0.741909 2.024358 0.997389 54.636468 151.641411 0.420549 0.451220 -1.106769 -0.003396 -0.002678 -0.019089 0.019573 0.004971 -0.090585 0.032374 0.075643 0.036949 -0.087166 -0.028000 0.115166 19.824538 19.287601 0.454887 5.168339 22.959018 1.626074 17.226996 -0.000608 11 Cu 2.361232 16.702073 7.653429 0.372180 87.799444 0.20233889E+04 0.66060591E+05 17.661217 15.995499 0.666169 1.992987 0.998752 54.904749 154.880099 0.395636 0.474185 -1.089603 -0.033610 -0.024467 0.046630 0.062471 -0.077446 -0.027842 -0.013273 0.028839 -0.032232 -0.084223 -0.001748 0.085970 19.458023 15.957098 2.738134 2.495681 18.086947 2.003068 24.330023 -0.000907 12 Cu 2.518057 13.857752 5.077344 0.310848 89.578822 0.19580642E+04 0.63201605E+05 17.401966 15.349448 0.741896 2.024355 0.997389 54.636343 151.641175 0.420548 0.451222 -1.106767 -0.003397 0.002679 0.019089 0.019573 -0.004971 0.090584 0.032374 0.075642 0.036948 -0.087166 -0.028000 0.115166 19.824540 19.287591 -0.454897 -5.168329 22.959033 1.626076 17.226995 -0.000605 13 Cu 4.553468 6.146409 15.343279 0.372181 87.799311 0.20233851E+04 0.66060440E+05 17.661203 15.995488 0.666166 1.992987 0.998752 54.904700 154.879941 0.395636 0.474185 -1.089602 0.033609 -0.039308 0.035040 0.062470 -0.045785 -0.068388 -0.011315 0.036678 -0.008711 -0.084224 -0.001747 0.085971 19.458006 15.957088 3.084966 2.051522 24.905292 0.299504 17.511638 -0.000893 14 Cu 4.396643 9.335124 17.478337 0.310852 89.579010 0.19580687E+04 0.63201755E+05 17.401944 15.349427 0.741923 2.024362 0.997389 54.636487 151.641364 0.420550 0.451219 -1.106769 0.003396 -0.019169 0.002029 0.019573 0.086677 -0.026780 0.015330 0.007428 -0.167694 -0.087165 -0.028000 0.115165 19.824516 19.287574 -5.124459 0.811455 18.328574 2.782983 21.857399 -0.000598 15 Cu 4.553468 11.473724 14.348793 0.372179 87.799385 0.20233878E+04 0.66060559E+05 17.661226 15.995510 0.666164 1.992985 0.998752 54.904738 154.880153 0.395635 0.474186 -1.089602 0.033609 0.039307 -0.035040 0.062469 0.045785 0.068387 -0.011315 0.036678 -0.008713 -0.084223 -0.001747 0.085970 19.458031 15.957100 -3.084967 -2.051515 24.905330 0.299503 17.511661 -0.000897 16 Cu 4.396643 8.285010 12.213735 0.310852 89.578889 0.19580651E+04 0.63201614E+05 17.401937 15.349420 0.741911 2.024359 0.997389 54.636423 151.641188 0.420549 0.451220 -1.106769 0.003396 0.019169 -0.002029 0.019573 -0.086678 0.026780 0.015330 0.007426 -0.167696 -0.087166 -0.028000 0.115166 19.824508 19.287573 5.124457 -0.811466 18.328564 2.782977 21.857388 -0.000599 17 H 11.376064 5.650134 0.263270 0.091342 1.336454 0.99670612E+01 0.10437628E+03 2.067754 1.891578 -1.416592 2.198675 0.992466 4.007955 11.958414 0.434469 1.346209 -0.693310 0.035729 -0.010175 0.022846 0.043613 -0.006304 0.006054 0.004591 0.014801 0.040836 -0.017864 0.001729 0.016135 2.153543 2.871557 -0.370251 0.351722 1.872299 -0.087725 1.716773 -0.000003 18 H 10.123121 7.165504 1.379692 0.130136 1.353939 0.10333433E+02 0.10821684E+03 2.019316 1.880596 -1.554496 2.149858 0.992263 3.767071 10.914669 0.455699 1.283446 -0.707970 0.016499 0.004562 0.032113 0.036390 -0.007071 0.010747 -0.006485 0.013678 0.042671 -0.017083 -0.005139 0.022223 2.050133 1.886330 0.111429 0.300558 1.959389 0.477275 2.304680 0.000012 19 H 7.290860 11.721136 18.355639 0.123834 1.005393 0.74816123E+01 0.73728406E+02 1.776075 1.690675 -1.507565 2.170482 0.991868 3.928381 11.783539 0.433820 1.432704 -0.675178 -0.030184 0.005903 -0.018324 0.035801 -0.001141 0.014988 0.001214 0.013466 0.007760 -0.011782 -0.007287 0.019069 1.814927 2.237016 -0.214799 0.243566 1.611048 -0.022675 1.596718 0.000025 20 H 8.637843 10.144244 17.344129 0.090738 0.998741 0.73519062E+01 0.71719115E+02 1.733815 1.649091 -1.204833 2.302982 0.994219 3.827704 11.210186 0.452637 1.387142 -0.684594 -0.018887 -0.020648 -0.036881 0.046296 -0.003551 0.009055 0.008796 0.005224 0.008233 -0.014520 0.002129 0.012391 1.770964 1.534659 0.098091 0.190640 1.708996 0.388823 2.069238 0.000008 21 H 6.775023 11.485037 4.026245 0.121058 1.196875 0.88325383E+01 0.90335552E+02 1.954948 1.804549 -1.611218 2.112931 0.991995 4.078218 12.286518 0.433162 1.382557 -0.684188 0.033700 0.001505 0.010695 0.035388 0.005943 0.003975 -0.002012 0.013271 -0.014135 -0.009224 -0.002602 0.011826 2.024163 2.734052 -0.134041 0.295499 1.586260 0.105466 1.752176 0.000031 22 H 5.374105 12.924421 5.140687 0.101736 1.186808 0.85815531E+01 0.86698205E+02 1.921785 1.763834 -1.305050 2.257951 0.993938 3.850598 11.340676 0.445945 1.359504 -0.690558 0.018433 0.024111 0.035578 0.046764 0.002141 -0.000006 0.011756 0.000628 0.006388 -0.011753 -0.000657 0.012410 2.002305 1.762244 0.151544 0.310922 1.873732 0.597466 2.370939 0.000011 23 H 2.402167 11.995521 2.802932 0.084416 1.186817 0.85754399E+01 0.86702253E+02 1.918793 1.758399 -1.321800 2.232546 0.994444 4.016092 11.868865 0.448046 1.352103 -0.690853 -0.036384 0.009684 -0.017244 0.041411 -0.012885 0.002832 0.004088 0.005650 0.012482 -0.016464 0.005333 0.011132 2.007237 2.858991 -0.120846 0.223332 1.538404 0.046795 1.624316 0.000030 24 H 3.684152 10.404781 1.735997 0.114077 1.193327 0.88854018E+01 0.90433280E+02 1.898238 1.769376 -1.603401 2.105866 0.992906 4.034388 11.874831 0.455471 1.321279 -0.696414 -0.013850 -0.016312 -0.022945 0.031375 -0.002570 0.007302 -0.001049 -0.011900 0.006774 -0.011271 0.003405 0.007866 1.942071 1.939641 0.218671 0.273619 1.905402 0.526622 1.981170 0.000093 25 H 12.588903 23.679415 15.170670 0.085156 1.275845 0.92732358E+01 0.93127431E+02 1.849037 1.709450 -0.882420 2.449428 0.998439 3.447351 9.317934 0.516115 1.181715 -0.733553 -0.021785 -0.028060 -0.025639 0.043810 -0.002287 0.008206 0.011314 -0.012081 -0.027381 -0.018457 0.002592 0.015865 1.915753 1.954643 0.277680 0.550074 1.694210 0.380199 2.098404 0.000049 26 H 0.656896 22.822023 16.075288 0.122323 1.272551 0.99404527E+01 0.10210802E+03 1.878903 1.801012 -1.140280 2.339667 0.996752 3.521151 9.790764 0.487298 1.223653 -0.723405 0.006933 -0.034503 -0.010174 0.036634 0.005006 0.004231 0.013462 -0.028213 -0.006269 -0.014514 -0.009128 0.023642 1.879230 1.705124 -0.293030 0.022292 2.235044 0.153626 1.697521 0.000001 27 H 1.070396 5.728906 18.201240 0.128871 1.238577 0.96100041E+01 0.99340763E+02 1.938976 1.841466 -1.422589 2.212568 0.992975 3.779701 11.064661 0.447782 1.323229 -0.698983 0.013510 0.024624 0.023128 0.036383 0.009406 -0.002175 0.009549 -0.016251 -0.000733 -0.015102 -0.001359 0.016461 1.963516 1.912623 0.117427 0.357196 1.943007 0.319176 2.034919 -0.000001 28 H 13.005168 6.526698 17.221402 0.070506 1.300929 0.94255469E+01 0.98213240E+02 2.069572 1.862014 -1.641931 2.063295 0.992159 4.497929 13.784693 0.426140 1.379401 -0.682950 -0.009320 0.034156 0.016455 0.039042 0.002658 0.003701 0.004060 0.000820 -0.018967 -0.008452 0.000508 0.007944 2.193881 1.918774 -0.645200 -0.077699 2.909500 0.347477 1.753369 -0.000001 29 H 11.376064 7.024311 9.634088 0.091343 1.336454 0.99670544E+01 0.10437620E+03 2.067754 1.891577 -1.416592 2.198675 0.992466 4.007955 11.958416 0.434469 1.346209 -0.693310 0.035729 0.010175 -0.022846 0.043613 0.006304 -0.006054 0.004592 0.014801 0.040835 -0.017864 0.001729 0.016135 2.153543 2.871557 0.370252 -0.351721 1.872299 -0.087724 1.716772 -0.000005 30 H 10.123121 5.508940 8.517666 0.130137 1.353938 0.10333422E+02 0.10821670E+03 2.019314 1.880594 -1.554494 2.149859 0.992263 3.767069 10.914661 0.455700 1.283445 -0.707970 0.016499 -0.004561 -0.032113 0.036390 0.007071 -0.010747 -0.006485 0.013678 0.042671 -0.017083 -0.005139 0.022223 2.050131 1.886329 -0.111429 -0.300557 1.959388 0.477275 2.304677 0.000009 31 H 7.290860 5.898997 11.336433 0.123835 1.005392 0.74816076E+01 0.73728349E+02 1.776074 1.690675 -1.507564 2.170483 0.991868 3.928380 11.783536 0.433821 1.432704 -0.675178 -0.030184 -0.005903 0.018324 0.035801 0.001141 -0.014988 0.001214 0.013466 0.007760 -0.011782 -0.007287 0.019069 1.814927 2.237015 0.214799 -0.243565 1.611048 -0.022675 1.596717 0.000023 32 H 8.637843 7.475889 12.347943 0.090738 0.998741 0.73519026E+01 0.71719074E+02 1.733815 1.649091 -1.204833 2.302981 0.994219 3.827704 11.210187 0.452637 1.387142 -0.684594 -0.018887 0.020648 0.036881 0.046296 0.003551 -0.009055 0.008796 0.005224 0.008233 -0.014520 0.002129 0.012391 1.770964 1.534659 -0.098091 -0.190640 1.708995 0.388823 2.069238 0.000007 33 H 6.775023 21.592608 5.871112 0.121057 1.196876 0.88325495E+01 0.90335689E+02 1.954950 1.804550 -1.611218 2.112931 0.991995 4.078220 12.286523 0.433162 1.382557 -0.684189 0.033700 -0.001505 -0.010695 0.035388 -0.005943 -0.003975 -0.002012 0.013271 -0.014135 -0.009224 -0.002602 0.011826 2.024164 2.734053 0.134041 -0.295500 1.586260 0.105466 1.752178 0.000029 34 H 5.374105 20.153223 4.756670 0.101736 1.186810 0.85815687E+01 0.86698399E+02 1.921786 1.763835 -1.305050 2.257951 0.993938 3.850601 11.340686 0.445945 1.359504 -0.690558 0.018433 -0.024111 -0.035577 0.046764 -0.002141 0.000006 0.011756 0.000628 0.006388 -0.011753 -0.000657 0.012410 2.002307 1.762245 -0.151544 -0.310922 1.873734 0.597467 2.370941 0.000009 35 H 2.402167 21.082123 7.094426 0.084415 1.186817 0.85754389E+01 0.86702243E+02 1.918793 1.758400 -1.321799 2.232546 0.994444 4.016092 11.868866 0.448045 1.352104 -0.690853 -0.036384 -0.009684 0.017244 0.041411 0.012885 -0.002832 0.004087 0.005650 0.012482 -0.016464 0.005333 0.011132 2.007237 2.858991 0.120847 -0.223332 1.538404 0.046795 1.624316 0.000028 36 H 3.684152 2.269664 8.161361 0.114077 1.193328 0.88854115E+01 0.90433393E+02 1.898239 1.769377 -1.603399 2.105867 0.992906 4.034388 11.874828 0.455471 1.321278 -0.696415 -0.013850 0.016312 0.022945 0.031375 0.002570 -0.007302 -0.001049 -0.011900 0.006774 -0.011271 0.003405 0.007866 1.942071 1.939641 -0.218671 -0.273619 1.905402 0.526622 1.981171 0.000090 37 H 12.588903 14.343918 14.521403 0.085158 1.275842 0.92732027E+01 0.93127001E+02 1.849032 1.709446 -0.882419 2.449429 0.998439 3.447345 9.317908 0.516117 1.181714 -0.733553 -0.021785 0.028059 0.025639 0.043810 0.002287 -0.008206 0.011314 -0.012082 -0.027381 -0.018457 0.002592 0.015865 1.915748 1.954637 -0.277680 -0.550072 1.694207 0.380198 2.098399 0.000050 38 H 0.656896 15.201310 13.616784 0.122333 1.272523 0.99401585E+01 0.10210413E+03 1.878863 1.800976 -1.140263 2.339675 0.996752 3.521109 9.790571 0.487307 1.223640 -0.723408 0.006932 0.034503 0.010174 0.036633 -0.005006 -0.004231 0.013462 -0.028213 -0.006269 -0.014514 -0.009128 0.023642 1.879190 1.705090 0.293020 -0.022291 2.234992 0.153620 1.697487 0.000001 39 H 1.070396 11.891227 11.490832 0.128873 1.238575 0.96099895E+01 0.99340564E+02 1.938973 1.841464 -1.422587 2.212569 0.992975 3.779698 11.064646 0.447783 1.323228 -0.698983 0.013510 -0.024624 -0.023128 0.036383 -0.009406 0.002175 0.009549 -0.016251 -0.000733 -0.015102 -0.001359 0.016461 1.963513 1.912621 -0.117426 -0.357195 1.943003 0.319175 2.034915 -0.000002 40 H 13.005168 11.093435 12.470670 0.070507 1.300927 0.94255303E+01 0.98213031E+02 2.069571 1.862012 -1.641930 2.063295 0.992159 4.497925 13.784681 0.426140 1.379401 -0.682950 -0.009320 -0.034156 -0.016455 0.039042 -0.002658 -0.003701 0.004060 0.000820 -0.018968 -0.008452 0.000508 0.007944 2.193879 1.918773 0.645199 0.077699 2.909498 0.347476 1.753368 -0.000001 41 H 9.368036 1.624998 5.417813 0.091342 1.336458 0.99670965E+01 0.10437674E+03 2.067757 1.891581 -1.416592 2.198675 0.992466 4.007957 11.958422 0.434469 1.346208 -0.693310 -0.035729 0.019698 -0.015409 0.043613 -0.004346 0.007584 -0.002490 -0.013542 -0.044195 -0.017863 0.001729 0.016135 2.153547 2.871563 -0.251484 0.444468 1.684653 -0.040841 1.904425 -0.000005 42 H 10.620979 3.075447 6.617373 0.130136 1.353937 0.10333410E+02 0.10821653E+03 2.019312 1.880592 -1.554494 2.149858 0.992263 3.767068 10.914650 0.455700 1.283444 -0.707970 -0.016499 0.032261 -0.003359 0.036390 -0.008712 0.009465 -0.012348 -0.009791 -0.027736 -0.017083 -0.005139 0.022223 2.050129 1.886327 -0.318604 -0.035251 2.508867 0.339987 1.755194 0.000009 43 H 13.453240 20.649395 6.922212 0.123834 1.005393 0.74816107E+01 0.73728388E+02 1.776075 1.690675 -1.507564 2.170482 0.991868 3.928381 11.783540 0.433820 1.432704 -0.675178 0.030184 -0.016347 0.010169 0.035801 -0.014264 0.004740 -0.001424 0.002906 -0.023922 -0.011782 -0.007287 0.019069 1.814928 2.237017 -0.184234 0.267434 1.586895 -0.016640 1.620871 0.000023 44 H 12.106257 19.285816 5.637535 0.090737 0.998742 0.73519152E+01 0.71719226E+02 1.733816 1.649093 -1.204834 2.302981 0.994219 3.827706 11.210194 0.452637 1.387142 -0.684594 0.018887 -0.040787 -0.011092 0.046296 -0.007924 0.005640 0.006180 -0.005247 -0.023178 -0.014520 0.002129 0.012391 1.770966 1.534660 -0.208731 -0.048955 2.230951 0.258414 1.547285 0.000008 45 H 0.139677 6.690117 10.166566 0.121058 1.196875 0.88325411E+01 0.90335585E+02 1.954949 1.804549 -1.611217 2.112932 0.991995 4.078218 12.286517 0.433162 1.382557 -0.684188 -0.033700 0.010740 -0.001132 0.035388 -0.005297 -0.004802 -0.001674 0.014624 -0.010076 -0.009224 -0.002602 0.011826 2.024163 2.734052 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0.10333405E+02 0.10821647E+03 2.019312 1.880592 -1.554495 2.149858 0.992263 3.767067 10.914649 0.455700 1.283445 -0.707970 -0.016499 -0.032261 0.003358 0.036390 0.008712 -0.009465 -0.012349 -0.009791 -0.027736 -0.017083 -0.005139 0.022223 2.050129 1.886327 0.318604 0.035251 2.508867 0.339987 1.755194 0.000012 55 H 13.453240 12.428250 2.975146 0.123833 1.005394 0.74816233E+01 0.73728537E+02 1.776076 1.690676 -1.507565 2.170482 0.991868 3.928384 11.783548 0.433820 1.432704 -0.675178 0.030184 0.016347 -0.010169 0.035800 0.014264 -0.004740 -0.001424 0.002906 -0.023922 -0.011782 -0.007287 0.019069 1.814929 2.237018 0.184235 -0.267433 1.586896 -0.016640 1.620872 0.000025 56 H 12.106257 13.791828 4.259823 0.090737 0.998743 0.73519231E+01 0.71719322E+02 1.733817 1.649093 -1.204834 2.302981 0.994219 3.827709 11.210204 0.452637 1.387141 -0.684594 0.018887 0.040787 0.011092 0.046296 0.007924 -0.005640 0.006180 -0.005247 -0.023178 -0.014520 0.002129 0.012391 1.770966 1.534661 0.208732 0.048955 2.230952 0.258414 1.547286 0.000009 57 H 0.139677 10.930017 19.525507 0.121058 1.196875 0.88325389E+01 0.90335552E+02 1.954948 1.804548 -1.611218 2.112932 0.991995 4.078217 12.286511 0.433162 1.382556 -0.684189 -0.033700 -0.010740 0.001132 0.035388 0.005297 0.004802 -0.001674 0.014624 -0.010076 -0.009224 -0.002602 0.011826 2.024162 2.734051 0.254195 -0.201672 1.792032 0.054054 1.546403 0.000031 58 H 1.540595 9.499907 18.399188 0.101736 1.186810 0.85815714E+01 0.86698436E+02 1.921787 1.763835 -1.305051 2.257950 0.993938 3.850602 11.340691 0.445945 1.359504 -0.690558 -0.018433 -0.040361 -0.014768 0.046764 0.000514 0.002079 0.009550 -0.008203 -0.020106 -0.011753 -0.000657 0.012411 2.002307 1.762246 0.338384 0.071658 2.622739 0.410329 1.621937 0.000010 59 H 4.512533 11.993107 18.733718 0.084416 1.186811 0.85753925E+01 0.86701706E+02 1.918792 1.758399 -1.321802 2.232544 0.994443 4.016087 11.868869 0.448044 1.352110 -0.690852 0.036383 0.014382 -0.013573 0.041410 -0.000376 -0.013189 0.001475 -0.004805 -0.018876 -0.016465 0.005331 0.011134 2.007236 2.858988 0.187379 -0.171378 1.641277 0.021092 1.521442 0.000030 60 H 3.230548 8.468126 0.223680 0.114076 1.193329 0.88854188E+01 0.90433497E+02 1.898240 1.769378 -1.603401 2.105866 0.992906 4.034391 11.874843 0.455470 1.321279 -0.696414 0.013850 0.026215 0.010263 0.031375 0.006461 -0.004263 -0.000323 -0.008995 0.015491 -0.011271 0.003405 0.007866 1.942073 1.939643 0.318465 0.145825 2.224412 0.446919 1.662165 0.000093 61 H 8.155197 17.565263 10.396184 0.085155 1.275850 0.92732728E+01 0.93127943E+02 1.849046 1.709457 -0.882421 2.449428 0.998439 3.447355 9.317967 0.516112 1.181721 -0.733552 0.021785 0.031676 0.021008 0.043810 0.007407 -0.004209 0.014625 0.001169 0.012370 -0.018457 0.002592 0.015865 1.915763 1.954653 0.600984 0.136064 2.253491 0.240469 1.539144 0.000047 62 H 6.257804 16.895453 11.447284 0.122329 1.272550 0.99404378E+01 0.10210780E+03 1.878897 1.801007 -1.140281 2.339666 0.996752 3.521149 9.790747 0.487300 1.223648 -0.723406 -0.006932 0.018234 0.031007 0.036633 0.005318 0.003831 0.015935 -0.018317 0.023419 -0.014514 -0.009128 0.023642 1.879224 1.705119 -0.049402 -0.289693 1.801355 0.261979 2.131198 -0.000000 63 H 5.844304 14.030547 8.751244 0.128871 1.238589 0.96101259E+01 0.99342331E+02 1.938988 1.841477 -1.422596 2.212564 0.992975 3.779718 11.064726 0.447781 1.323228 -0.698983 -0.013510 -0.028406 -0.018283 0.036383 0.000170 0.009652 0.010424 -0.012750 0.009774 -0.015103 -0.001359 0.016461 1.963529 1.912635 0.375011 0.027341 2.179653 0.260056 1.798297 -0.000001 64 H 7.738932 14.787780 7.739734 0.070506 1.300928 0.94255387E+01 0.98213136E+02 2.069572 1.862013 -1.641930 2.063295 0.992159 4.497927 13.784686 0.426140 1.379401 -0.682950 0.009320 -0.024244 -0.029148 0.039042 0.004235 0.001682 0.005717 0.007451 0.000925 -0.008452 0.000508 0.007944 2.193880 1.918774 -0.231776 -0.607124 1.984730 0.578529 2.678138 -0.000001 65 H 2.453336 19.698755 19.531445 0.091347 1.336448 0.99670112E+01 0.10437563E+03 2.067747 1.891572 -1.416587 2.198678 0.992466 4.007945 11.958377 0.434470 1.346208 -0.693310 -0.035729 0.010175 -0.022846 0.043613 -0.006304 0.006054 0.004592 0.014801 0.040835 -0.017864 0.001729 0.016135 2.153536 2.871546 -0.370249 0.351720 1.872294 -0.087724 1.716767 -0.000005 66 H 3.706279 18.183385 18.415023 0.130138 1.353939 0.10333430E+02 0.10821684E+03 2.019318 1.880597 -1.554493 2.149859 0.992263 3.767071 10.914681 0.455698 1.283448 -0.707969 -0.016499 -0.004562 -0.032113 0.036390 -0.007071 0.010747 -0.006485 0.013678 0.042671 -0.017083 -0.005139 0.022223 2.050135 1.886332 0.111429 0.300559 1.959391 0.477276 2.304683 0.000012 67 H 6.538540 13.627753 1.439076 0.123837 1.005390 0.74815856E+01 0.73728077E+02 1.776071 1.690672 -1.507562 2.170484 0.991868 3.928373 11.783510 0.433821 1.432704 -0.675178 0.030184 -0.005903 0.018324 0.035801 -0.001141 0.014988 0.001214 0.013466 0.007759 -0.011782 -0.007287 0.019069 1.814924 2.237011 -0.214798 0.243565 1.611045 -0.022675 1.596715 0.000025 68 H 5.191557 15.204645 2.450586 0.090741 0.998739 0.73518894E+01 0.71718903E+02 1.733812 1.649089 -1.204828 2.302984 0.994219 3.827697 11.210158 0.452638 1.387140 -0.684594 0.018887 0.020648 0.036881 0.046296 -0.003551 0.009055 0.008796 0.005224 0.008233 -0.014520 0.002129 0.012391 1.770961 1.534656 0.098090 0.190639 1.708993 0.388822 2.069234 0.000008 69 H 7.054377 13.863852 15.768470 0.121058 1.196874 0.88325353E+01 0.90335511E+02 1.954948 1.804548 -1.611218 2.112932 0.991995 4.078217 12.286513 0.433162 1.382557 -0.684188 -0.033700 -0.001505 -0.010695 0.035388 0.005943 0.003975 -0.002012 0.013271 -0.014135 -0.009224 -0.002602 0.011826 2.024162 2.734051 -0.134041 0.295498 1.586260 0.105466 1.752176 0.000030 70 H 8.455295 12.424468 14.654028 0.101737 1.186808 0.85815512E+01 0.86698187E+02 1.921785 1.763834 -1.305050 2.257951 0.993938 3.850599 11.340682 0.445945 1.359505 -0.690558 -0.018433 -0.024111 -0.035578 0.046764 0.002141 -0.000005 0.011756 0.000628 0.006388 -0.011753 -0.000657 0.012411 2.002305 1.762244 0.151544 0.310922 1.873732 0.597466 2.370939 0.000009 71 H 11.427233 13.353368 16.991783 0.084415 1.186819 0.85754598E+01 0.86702516E+02 1.918797 1.758402 -1.321804 2.232544 0.994444 4.016098 11.868892 0.448045 1.352105 -0.690853 0.036383 -0.009684 0.017244 0.041411 -0.012885 0.002832 0.004087 0.005650 0.012482 -0.016464 0.005333 0.011132 2.007241 2.858997 -0.120846 0.223333 1.538406 0.046795 1.624319 0.000030 72 H 10.145248 14.944108 18.058718 0.114077 1.193328 0.88854132E+01 0.90433411E+02 1.898238 1.769376 -1.603401 2.105866 0.992906 4.034389 11.874829 0.455471 1.321277 -0.696415 0.013850 0.016312 0.022945 0.031375 -0.002570 0.007302 -0.001049 -0.011900 0.006774 -0.011271 0.003405 0.007866 1.942071 1.939640 0.218671 0.273619 1.905402 0.526622 1.981170 0.000093 73 H 1.240497 1.669474 4.624045 0.085158 1.275843 0.92732138E+01 0.93127151E+02 1.849034 1.709448 -0.882418 2.449429 0.998439 3.447346 9.317916 0.516116 1.181715 -0.733553 0.021785 0.028059 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-0.011610 0.050395 9.299053 11.301951 2.075051 0.519962 8.169271 3.621501 8.425936 0.000456 218 C 9.766322 3.196659 12.304395 -0.160750 35.166342 0.46463310E+03 0.11192158E+05 9.568165 7.356492 -0.270329 1.886599 0.998379 30.615421 91.352749 0.582157 0.436780 -1.043534 -0.002941 0.013206 0.011499 0.017756 -0.009984 -0.008048 -0.036154 -0.040711 0.050536 -0.038571 -0.012067 0.050638 11.167825 14.824899 3.498364 1.282793 9.922322 4.101389 8.756255 -0.000330 219 C 0.762000 11.517384 5.886948 0.079547 24.747831 0.30996425E+03 0.67147817E+04 7.416173 5.889996 0.291378 2.110659 0.999833 25.734032 71.660126 0.673653 0.419710 -1.059177 0.007286 0.036631 0.027959 0.046655 -0.028965 0.018261 0.007016 -0.014577 0.051796 -0.044242 0.016611 0.027631 8.320231 9.616798 1.928662 -3.315742 8.016185 0.739708 7.327710 0.000025 220 C 13.461538 10.992821 6.433282 -0.162288 31.292426 0.42651936E+03 0.10043310E+05 8.783934 7.004078 -0.116582 1.942163 0.998772 29.809418 87.565142 0.603078 0.431315 -1.048205 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0.83139941E+04 9.545366 6.855084 -0.645609 1.820941 0.997002 26.275782 78.298697 0.554005 0.484083 -1.009206 0.004504 -0.007557 0.005492 0.010371 0.029113 -0.037007 -0.065638 0.042745 0.043252 -0.076198 -0.014661 0.090859 12.591510 17.561380 -5.371430 7.192395 9.561926 -2.217610 10.651224 -0.000002 243 C 3.630218 14.019044 15.621989 0.091783 25.928549 0.33942948E+03 0.76026359E+04 7.949563 6.369330 -0.167236 1.966358 0.998395 26.934567 78.970806 0.610130 0.448197 -1.030870 -0.030515 -0.037095 -0.007942 0.048686 0.007796 0.025266 -0.035326 -0.013014 0.056144 -0.045717 -0.003306 0.049023 8.827729 9.844605 -0.405983 -2.877193 9.279251 2.519558 7.359332 0.000404 244 C 2.897259 14.891787 16.338558 -0.153583 32.430784 0.43510769E+03 0.10321601E+05 9.060913 7.114299 -0.168154 1.929444 0.998067 30.003512 89.161677 0.591912 0.436213 -1.042731 -0.006242 -0.003080 -0.003375 0.007735 0.010977 0.016437 -0.044098 0.001656 0.037953 -0.050415 0.001760 0.048654 10.244688 12.000281 -0.903018 -3.945142 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1.954127 0.999254 26.724480 75.700934 0.626744 0.423319 -1.061686 -0.005944 0.013462 0.003044 0.015027 -0.000909 0.004388 -0.010822 -0.008809 0.052396 -0.013817 -0.008654 0.022471 12.575686 14.592441 -4.043362 -4.471781 14.012573 5.712302 9.122043 0.000451 251 C 12.796344 14.192455 0.391935 -0.142115 35.017282 0.46090668E+03 0.11084834E+05 9.561720 7.337600 -0.274140 1.891117 0.998083 30.334398 90.569726 0.581385 0.438053 -1.042326 -0.011766 -0.001628 -0.001356 0.011955 -0.000198 0.031021 -0.034960 0.003441 0.098509 -0.044706 -0.016342 0.061048 11.032535 12.086369 -1.160801 -2.409394 13.237793 4.326541 7.773443 -0.000368 252 C 11.954133 15.038860 1.084750 0.086834 27.750821 0.34842828E+03 0.78178352E+04 8.226480 6.398853 -0.074974 1.995596 0.998648 26.658830 77.014855 0.619457 0.440679 -1.040215 -0.042517 -0.020578 -0.002045 0.047279 0.002649 0.034263 -0.026698 -0.004712 0.069707 -0.043227 -0.008433 0.051660 9.358498 11.487354 -0.658456 -2.141431 10.345614 2.831289 6.242527 0.000570 253 C 10.197800 13.590857 0.874926 0.081799 27.285726 0.34669196E+03 0.77788585E+04 8.157819 6.398604 -0.082949 1.993256 0.997852 26.807073 77.759020 0.616419 0.442851 -1.037642 0.034253 0.019368 0.012896 0.041409 0.007217 0.006971 -0.040666 -0.011853 0.059978 -0.038785 -0.011610 0.050395 9.299046 11.301942 -1.007436 -1.887124 10.114177 3.135562 6.481018 0.000462 254 C 10.977778 12.712303 0.118768 -0.160749 35.166235 0.46463169E+03 0.11192114E+05 9.568139 7.356476 -0.270325 1.886600 0.998379 30.615376 91.352525 0.582158 0.436779 -1.043534 0.002941 0.014357 0.010026 0.017756 0.010229 0.007736 -0.033061 -0.028331 0.087680 -0.038571 -0.012067 0.050639 11.167789 14.824848 -2.092511 -3.083067 10.753777 3.893627 7.924743 -0.000322 255 C 6.152700 8.503169 9.746918 0.079548 24.747808 0.30996378E+03 0.67147696E+04 7.416171 5.889992 0.291376 2.110659 0.999833 25.734023 71.660123 0.673653 0.419710 -1.059177 -0.007287 0.036005 0.028761 0.046655 -0.010696 0.032528 0.001815 -0.035393 -0.010651 -0.044242 0.016611 0.027631 8.320230 9.616798 2.749358 -2.674869 7.716075 0.814692 7.627817 0.000021 256 C 7.282562 8.906057 9.105569 -0.162288 31.292418 0.42651895E+03 0.10043300E+05 8.783934 7.004075 -0.116586 1.942162 0.998772 29.809427 87.565226 0.603078 0.431315 -1.048205 -0.004058 0.014639 0.004199 0.015761 -0.025537 0.021888 0.006005 -0.029634 0.051263 -0.045800 0.017189 0.028610 9.993002 12.014753 4.155807 -3.327111 9.562533 -0.154812 8.401720 -0.000004 257 C 7.998925 9.975110 9.570745 0.078538 36.561641 0.41198103E+03 0.95869458E+04 9.954136 6.967804 -0.263259 1.938560 0.998962 26.761392 77.347259 0.595603 0.441922 -1.045149 -0.019686 0.002074 -0.005340 0.020502 -0.015936 0.011577 -0.015842 -0.007989 -0.006449 -0.015567 -0.014048 0.029615 12.923786 17.036526 5.372972 -6.779623 10.256634 -1.033901 11.478197 -0.000003 258 C 7.532874 10.588659 10.687167 -0.138527 31.788355 0.41681931E+03 0.97778326E+04 8.954608 6.945782 -0.127662 1.951054 0.998410 29.317572 86.511709 0.601569 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32.448921 0.47105834E+03 0.11114118E+05 8.485712 7.017500 0.081805 2.053466 0.999535 27.201999 74.233571 0.662193 0.392032 -1.098339 0.103266 -0.042351 0.055770 0.124771 0.017512 -0.026685 0.009644 -0.094573 0.085626 -0.072457 0.031617 0.040840 9.423123 9.489045 -2.587092 3.062965 9.150647 1.384882 9.629677 -0.000034 338 N 9.807810 1.137867 0.471114 -0.127496 31.695323 0.43053613E+03 0.99222001E+04 8.367258 6.702517 0.218443 2.095318 0.999503 26.685114 71.737238 0.679220 0.391289 -1.099963 0.130859 0.090965 0.175476 0.237045 -0.053708 -0.100585 -0.146066 0.060908 -0.157485 -0.221345 0.086463 0.134882 9.877636 13.102596 -4.261017 3.758128 8.752356 -1.499421 7.777958 -0.000002 339 N 9.793981 2.979742 1.906231 -0.151169 32.694211 0.45783349E+03 0.10721407E+05 8.563809 6.926999 0.218909 2.087448 0.999285 27.360230 74.294148 0.665500 0.393019 -1.098064 0.137202 -0.200171 -0.046641 0.247120 0.114307 0.034216 -0.120378 0.191924 0.185073 -0.232236 0.097663 0.134573 10.033327 12.646644 -2.638818 5.273605 7.668022 -1.433798 9.785316 -0.000001 340 N 3.240228 12.766389 15.316161 -0.186314 34.207848 0.53321132E+03 0.13020997E+05 8.931389 7.572364 -0.164247 1.975343 0.998222 28.022738 78.676364 0.621966 0.403269 -1.086875 -0.062851 0.083720 0.064262 0.122837 0.049253 0.021697 -0.025331 0.012461 -0.047487 -0.064557 0.006993 0.057564 9.824047 11.056373 -0.324729 -2.822068 10.820443 2.182916 7.595324 -0.000430 341 N 1.331771 16.576985 17.979540 -0.145562 31.487381 0.41957572E+03 0.95393672E+04 8.154258 6.498918 0.645456 2.236267 0.999786 26.187533 68.317876 0.713664 0.377488 -1.117805 -0.218759 -0.021798 0.073568 0.231825 -0.090517 0.062448 0.022205 -0.217709 0.285295 -0.203816 0.094016 0.109801 9.356342 8.607370 -1.842966 -2.444454 11.393616 4.501300 8.068039 0.019188 342 N 0.567005 17.401192 18.706006 -0.141112 31.315760 0.41397325E+03 0.93913919E+04 8.162636 6.486258 0.645956 2.242044 0.999601 26.032579 68.098962 0.708437 0.381107 -1.113837 -0.041574 -0.208043 -0.082336 0.227573 -0.113067 -0.023918 -0.068263 0.170047 0.247477 -0.200902 0.091637 0.109265 9.445955 12.116697 -2.229061 -3.688405 8.743575 2.998255 7.477593 0.019226 343 N 13.413135 14.981703 17.947868 -0.166670 33.187022 0.45468110E+03 0.10561609E+05 8.512300 6.814293 0.716011 2.260131 0.999573 26.585967 70.416716 0.688521 0.382971 -1.112270 0.037725 0.214827 0.075786 0.230906 -0.113522 -0.027639 -0.053064 0.170123 0.247989 -0.196027 0.095329 0.100698 10.046583 12.493292 -2.829797 -4.103897 8.989660 3.546247 8.656797 0.019937 344 N 12.662199 15.840101 18.672355 -0.167119 33.200793 0.44806106E+03 0.10384016E+05 8.553385 6.794785 0.652250 2.242627 0.999193 26.539779 70.530107 0.683963 0.386407 -1.108264 0.210444 0.017350 -0.090259 0.229639 -0.099143 0.069979 0.020441 -0.194638 0.239989 -0.197826 0.090948 0.106878 10.019788 9.280472 -2.521574 -2.604009 12.306027 4.878003 8.472864 0.019613 345 N 10.656936 14.731637 1.332382 -0.181311 35.074645 0.49750713E+03 0.11904417E+05 8.973907 7.217597 -0.017638 2.021142 0.999251 27.460107 75.567570 0.651899 0.392661 -1.097451 0.068337 -0.067717 -0.066765 0.117103 0.041426 0.016593 -0.022722 0.009251 -0.050222 -0.054252 0.004064 0.050188 10.207195 12.662398 -0.744886 -1.867407 11.205298 2.977902 6.753889 -0.000373 346 N 5.707393 9.089391 10.835627 -0.188078 32.448894 0.47105774E+03 0.11114099E+05 8.485707 7.017494 0.081809 2.053467 0.999535 27.201982 74.233502 0.662193 0.392032 -1.098339 0.103266 0.042352 -0.055771 0.124772 -0.017512 0.026685 0.009644 -0.094573 0.085626 -0.072457 0.031617 0.040840 9.423118 9.489040 2.587090 -3.062967 9.150640 1.384879 9.629675 -0.000036 347 N 9.807810 11.536577 9.426243 -0.127495 31.695288 0.43053537E+03 0.99221784E+04 8.367252 6.702512 0.218441 2.095317 0.999503 26.685097 71.737184 0.679220 0.391289 -1.099962 0.130858 -0.090964 -0.175475 0.237044 0.053707 0.100584 -0.146066 0.060908 -0.157485 -0.221344 0.086462 0.134882 9.877631 13.102590 4.261019 -3.758122 8.752354 -1.499420 7.777949 -0.000005 348 N 9.793981 9.694702 7.991126 -0.151169 32.694206 0.45783364E+03 0.10721411E+05 8.563808 6.927000 0.218909 2.087448 0.999285 27.360232 74.294159 0.665500 0.393019 -1.098063 0.137202 0.200171 0.046641 0.247120 -0.114307 -0.034216 -0.120378 0.191925 0.185073 -0.232236 0.097663 0.134573 10.033324 12.646639 2.638818 -5.273598 7.668024 -1.433796 9.785309 -0.000002 349 Cl 12.767855 8.254675 19.281042 -0.528540 140.361042 0.43402712E+04 0.16884192E+06 18.196862 17.794414 1.791219 2.195160 0.998986 74.770691 218.820979 0.575521 0.273578 -1.269824 0.037373 -0.042976 0.059919 0.082668 -0.031184 0.045871 -0.056023 -0.010921 0.049543 -0.052560 -0.039884 0.092444 18.710758 16.969734 -1.236741 0.816154 19.315657 -4.907846 19.846882 -0.000100 350 Cl 12.767855 9.365458 10.411030 -0.528538 140.361162 0.43402761E+04 0.16884216E+06 18.196877 17.794427 1.791217 2.195159 0.998986 74.770697 218.821058 0.575520 0.273578 -1.269824 0.037372 0.042976 -0.059919 0.082668 0.031185 -0.045872 -0.056024 -0.010924 0.049538 -0.052561 -0.039885 0.092445 18.710774 16.969749 1.236742 -0.816158 19.315673 -4.907853 19.846900 -0.000108 351 Cl 7.976245 20.706937 3.334816 -0.528542 140.361605 0.43402940E+04 0.16884304E+06 18.196917 17.794467 1.791208 2.195156 0.998986 74.770808 218.821519 0.575519 0.273579 -1.269824 -0.037373 0.047715 -0.056219 0.082668 -0.036945 0.041375 -0.053980 -0.002744 0.074061 -0.052560 -0.039885 0.092445 18.710815 16.969796 -0.492038 1.397704 17.507372 -4.456045 21.655277 -0.000104 352 Cl 7.976245 12.370707 6.562542 -0.528539 140.361251 0.43402798E+04 0.16884234E+06 18.196882 17.794434 1.791213 2.195158 0.998986 74.770737 218.821187 0.575520 0.273578 -1.269824 -0.037373 -0.047715 0.056218 0.082668 0.036946 -0.041375 -0.053981 -0.002745 0.074059 -0.052560 -0.039885 0.092445 18.710778 16.969757 0.492033 -1.397696 17.507341 -4.456038 21.655236 -0.000099 353 Cl 1.061545 17.094214 0.513673 -0.528527 140.360704 0.43402574E+04 0.16884123E+06 18.196822 17.794375 1.791230 2.195163 0.998986 74.770653 218.820719 0.575522 0.273578 -1.269825 -0.037372 0.042976 -0.059918 0.082666 -0.031185 0.045873 -0.056024 -0.010921 0.049543 -0.052561 -0.039885 0.092446 18.710715 16.969697 -1.236735 0.816153 19.315614 -4.907833 19.846834 -0.000113 354 Cl 1.061545 15.983431 9.383685 -0.528541 140.361232 0.43402786E+04 0.16884228E+06 18.196883 17.794433 1.791213 2.195158 0.998986 74.770722 218.821143 0.575520 0.273578 -1.269824 -0.037373 -0.042976 0.059919 0.082668 0.031185 -0.045871 -0.056023 -0.010921 0.049538 -0.052560 -0.039884 0.092444 18.710780 16.969754 1.236746 -0.816157 19.315683 -4.907856 19.846905 -0.000110 355 Cl 5.853155 4.641952 16.459899 -0.528542 140.361592 0.43402936E+04 0.16884301E+06 18.196912 17.794462 1.791212 2.195157 0.998986 74.770827 218.821548 0.575520 0.273578 -1.269824 0.037371 -0.047715 0.056218 0.082667 -0.036944 0.041372 -0.053980 -0.002747 0.074061 -0.052559 -0.039883 0.092442 18.710809 16.969789 -0.492036 1.397702 17.507368 -4.456044 21.655269 -0.000106 356 Cl 5.853155 12.978182 13.232173 -0.528540 140.361294 0.43402816E+04 0.16884243E+06 18.196888 17.794439 1.791216 2.195158 0.998986 74.770734 218.821199 0.575520 0.273579 -1.269824 0.037374 0.047715 -0.056219 0.082669 0.036946 -0.041375 -0.053981 -0.002744 0.074062 -0.052561 -0.039885 0.092446 18.710785 16.969765 0.492034 -1.397696 17.507348 -4.456039 21.655241 -0.000108 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.602059 The total net atomic charge of the unit cell is 0.000006 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= 170356 The rms potential error without charges in kcal/mol is= 7.85467 The rms potential error with partial charges in kcal/mol is= 3.36118 The RRMSE value at monopole order= 0.42792 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.35855 The RRMSE value at monopole order with cloud penetration is= 0.42759 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.20048 The RRMSE value at dipole order= 0.15284 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.19449 The RRMSE value at dipole order with cloud penetration= 0.15207 ****************************************************** 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.