216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.697200 0.000000 0.000000 }, { 0.000000 10.795700 0.000000 }, { 0.000000 0.000000 26.967100 }] Cu 3.045406 6.638600 8.956313 0.734081 Cu 1.810952 4.208164 4.478966 0.746721 Cu 3.045406 4.157100 18.010787 0.734041 Cu 1.810952 6.587536 22.488134 0.746687 Cu 6.651794 9.554950 22.439863 0.733939 Cu 7.886248 1.189686 17.962516 0.746575 Cu 6.651794 1.240750 4.527237 0.733996 Cu 7.886248 9.606014 9.004584 0.746635 H 0.851414 7.708130 10.749086 0.284048 H 4.050520 3.020637 2.715587 0.289464 H 4.682778 7.812848 5.142626 0.155988 H 4.451015 8.789859 6.388506 0.156379 H 5.936626 8.469227 5.889615 0.151557 H 5.683529 6.209687 6.561095 0.088847 H 9.401435 3.426555 7.089651 0.095769 H 8.756572 5.602968 7.723377 0.164671 H 8.384199 5.952749 6.207826 0.150776 H 7.525997 4.867781 7.011446 0.149687 H 4.410287 5.034035 10.773356 0.165237 H 4.651747 5.151708 12.350932 0.161691 H 3.796454 3.933953 11.760352 0.165799 H 8.971849 7.861429 12.512734 0.174351 H 8.810876 6.492534 13.324444 0.166246 H -0.004849 7.684379 13.928507 0.170247 H 5.720378 2.945067 1.003176 0.173031 H 5.103636 3.216039 26.519446 0.167458 H 5.902686 4.376577 0.310122 0.168256 H 0.498436 5.780018 2.634686 0.164411 H 1.233484 6.913566 1.777132 0.171075 H 0.343281 5.803768 1.040930 0.160715 H 0.851414 3.087570 16.218014 0.284049 H 4.050520 7.775063 24.251513 0.289464 H 4.682778 2.982852 21.824474 0.155988 H 4.451015 2.005841 20.578594 0.156379 H 5.936626 2.326473 21.077485 0.151555 H 5.683529 4.586013 20.406005 0.088845 H 9.401435 7.369145 19.877449 0.095766 H 8.756572 5.192732 19.243723 0.164670 H 8.384199 4.842951 20.759274 0.150776 H 7.525997 5.927919 19.955654 0.149686 H 4.410287 5.761665 16.193744 0.165240 H 4.651747 5.643992 14.616168 0.161690 H 3.796454 6.861747 15.206748 0.165798 H 8.971849 2.934271 14.454366 0.174350 H 8.810876 4.303166 13.642656 0.166246 H -0.004849 3.111321 13.038593 0.170246 H 5.720378 7.850633 25.963924 0.173031 H 5.103636 7.579661 0.447654 0.167457 H 5.902686 6.419123 26.656978 0.168256 H 0.498436 5.015682 24.332414 0.164413 H 1.233484 3.882134 25.189968 0.171075 H 0.343281 4.991932 25.926170 0.160714 H 8.845786 8.485420 24.232636 0.284047 H 5.646680 2.377213 16.199137 0.289463 H 5.014422 8.380702 18.626176 0.155987 H 5.246185 7.403691 19.872056 0.156379 H 3.760574 7.724323 19.373165 0.151558 H 4.013671 9.983863 20.044645 0.088846 H 0.295765 1.971295 20.573201 0.095771 H 0.940628 10.590582 21.206927 0.164672 H 1.313001 10.240801 19.691376 0.150776 H 2.171203 0.530069 20.494996 0.149688 H 5.286913 0.363815 24.256906 0.165240 H 5.045453 0.246142 25.834482 0.161692 H 5.900746 1.463897 25.243902 0.165799 H 0.725351 8.332121 25.996284 0.174351 H 0.886324 9.701016 26.807994 0.166246 H 0.004849 8.509171 0.444957 0.170247 H 3.976822 2.452783 14.486726 0.173031 H 4.593564 2.181811 13.035896 0.167458 H 3.794514 1.021273 13.793672 0.168256 H 9.198764 10.413532 16.118236 0.164413 H 8.463716 9.279984 15.260682 0.171076 H 9.353919 10.389782 14.524480 0.160715 H 8.845786 2.310280 2.734464 0.284048 H 5.646680 8.418487 10.767963 0.289464 H 5.014422 2.414998 8.340924 0.155988 H 5.246185 3.392009 7.095044 0.156379 H 3.760574 3.071377 7.593935 0.151557 H 4.013671 0.811837 6.922455 0.088846 H 0.295765 8.824405 6.393899 0.095769 H 0.940628 0.205118 5.760173 0.164671 H 1.313001 0.554899 7.275724 0.150776 H 2.171203 10.265631 6.472104 0.149688 H 5.286913 10.431885 2.710194 0.165239 H 5.045453 10.549558 1.132618 0.161691 H 5.900746 9.331803 1.723198 0.165799 H 0.725351 2.463579 0.970816 0.174351 H 0.886324 1.094684 0.159106 0.166246 H 0.004849 2.286529 26.522143 0.170247 H 3.976822 8.342917 12.480374 0.173032 H 4.593564 8.613889 13.931204 0.167457 H 3.794514 9.774427 13.173428 0.168256 H 9.198764 0.382168 10.848864 0.164412 H 8.463716 1.515716 11.706418 0.171075 H 9.353919 0.405918 12.442620 0.160715 C 5.036726 8.102173 6.009618 -0.467738 C 5.095879 6.920044 6.948882 0.077017 C 5.658316 7.369145 8.312069 0.595215 C 3.070134 5.689334 6.392012 0.359361 C 1.756163 5.256426 7.007940 0.363878 C 9.357798 4.142310 6.393630 0.070921 C 8.422988 5.238074 6.876610 -0.473397 C 8.862271 3.526955 5.086804 0.596043 C 4.013671 4.883975 11.655181 -0.514487 C 2.766611 5.696891 11.786780 0.218841 C 1.876408 5.777859 12.848205 -0.160694 C 0.918325 6.686857 12.432912 0.227099 C 9.423739 7.226642 13.106011 -0.513055 C 5.296611 3.614400 0.426080 -0.509055 C 4.021429 4.081854 1.055223 0.227544 C 3.100195 5.012444 0.628333 -0.153476 C 2.154718 5.097730 1.658746 0.214363 C 0.954204 5.974340 1.787919 -0.514466 C 5.036726 2.693527 20.957482 -0.467740 C 5.095879 3.875656 20.018218 0.077016 C 5.658316 3.426555 18.655031 0.595214 C 3.070134 5.106366 20.575088 0.359359 C 1.756163 5.539274 19.959160 0.363874 C 9.357798 6.653390 20.573470 0.070918 C 8.422988 5.557626 20.090489 -0.473398 C 8.862271 7.268745 21.880296 0.596041 C 4.013671 5.911725 15.311919 -0.514487 C 2.766611 5.098809 15.180320 0.218839 C 1.876408 5.017841 14.118895 -0.160695 C 0.918325 4.108843 14.534188 0.227095 C 9.423739 3.569058 13.861089 -0.513055 C 5.296611 7.181300 26.541020 -0.509056 C 4.021429 6.713846 25.911877 0.227540 C 3.100195 5.783256 26.338767 -0.153478 C 2.154718 5.697970 25.308354 0.214360 C 0.954204 4.821360 25.179181 -0.514466 C 4.660474 8.091377 19.493168 -0.467737 C 4.601321 9.273506 20.432432 0.077019 C 4.038884 8.824405 21.795619 0.595213 C 6.627066 10.504216 19.875562 0.359364 C 7.941037 0.141424 20.491490 0.363881 C 0.339402 1.255540 19.877180 0.070924 C 1.274212 0.159776 20.360160 -0.473398 C 0.834929 1.870895 18.570354 0.596043 C 5.683529 0.513875 25.138731 -0.514487 C 6.930589 10.496659 25.270330 0.218841 C 7.820792 10.415691 26.331755 -0.160694 C 8.778875 9.506693 25.916462 0.227102 C 0.273461 8.966908 26.589561 -0.513054 C 4.400589 1.783450 13.909630 -0.509055 C 5.675771 1.315996 14.538773 0.227547 C 6.597005 0.385406 14.111883 -0.153476 C 7.542482 0.300120 15.142296 0.214364 C 8.742996 10.219210 15.271469 -0.514465 C 4.660474 2.704323 7.473932 -0.467738 C 4.601321 1.522194 6.534668 0.077017 C 4.038884 1.971295 5.171481 0.595216 C 6.627066 0.291484 7.091538 0.359362 C 7.941037 10.654276 6.475610 0.363877 C 0.339402 9.540160 7.089920 0.070921 C 1.274212 10.635924 6.606939 -0.473397 C 0.834929 8.924805 8.396746 0.596044 C 5.683529 10.281825 1.828369 -0.514487 C 6.930589 0.299041 1.696770 0.218840 C 7.820792 0.380009 0.635345 -0.160695 C 8.778875 1.289007 1.050638 0.227100 C 0.273461 1.828792 0.377539 -0.513055 C 4.400589 9.012250 13.057470 -0.509055 C 5.675771 9.479704 12.428327 0.227544 C 6.597005 10.410294 12.855217 -0.153477 C 7.542482 10.495580 11.824804 0.214362 C 8.742996 0.576490 11.695631 -0.514466 N 3.788696 6.370543 7.225025 -0.417483 N 1.000751 4.637833 6.149308 -0.421321 N 2.402966 6.515205 10.814346 -0.229230 N 1.291667 7.107889 11.220741 -0.140922 N 3.621904 3.633833 2.251483 -0.155669 N 2.474725 4.238392 2.663540 -0.233435 N 3.788696 4.425157 19.742075 -0.417461 N 1.000751 6.157867 20.817792 -0.421292 N 2.402966 4.280495 16.152754 -0.229211 N 1.291667 3.687811 15.746359 -0.140924 N 3.621904 7.161867 24.715617 -0.155671 N 2.474725 6.557308 24.303560 -0.233413 N 5.908504 9.823007 20.708575 -0.417506 N 8.696449 0.760017 19.632858 -0.421350 N 7.294234 9.678345 24.297896 -0.229234 N 8.405533 9.085661 24.704291 -0.140920 N 6.075296 1.764017 15.735033 -0.155667 N 7.222475 1.159458 16.147090 -0.233443 N 5.908504 0.972693 6.258525 -0.417486 N 8.696449 10.035683 7.334242 -0.421323 N 7.294234 1.117355 2.669204 -0.229225 N 8.405533 1.710039 2.262809 -0.140921 N 6.075296 9.031683 11.232067 -0.155668 N 7.222475 9.636242 10.820010 -0.233430 O 4.866055 7.372384 9.312009 -0.560769 O 1.522460 5.538194 8.221729 -0.486710 O 3.324200 5.363304 5.184964 -0.491770 O 0.018425 3.428714 4.119764 -0.571091 O 7.682122 3.195527 4.986217 -0.553562 O 6.840405 7.737278 8.371397 -0.558319 O 4.866055 3.423316 17.655091 -0.560751 O 1.522460 5.257506 18.745371 -0.486689 O 3.324200 5.432396 21.782136 -0.491744 O 0.018425 7.366986 22.847336 -0.571071 O 7.682122 7.600173 21.980883 -0.553566 O 6.840405 3.058422 18.595703 -0.558322 O 4.831145 8.821166 22.795559 -0.560785 O 8.174740 10.655356 21.705279 -0.486735 O 6.373000 0.034546 18.668514 -0.491802 O -0.018425 1.969136 17.603314 -0.571113 O 2.015078 2.202323 18.469767 -0.553563 O 2.856795 8.456272 21.854947 -0.558318 O 4.831145 1.974534 4.171541 -0.560769 O 8.174740 0.140344 5.261821 -0.486713 O 6.373000 -0.034546 8.298586 -0.491774 O -0.018425 8.826564 9.363786 -0.571093 O 2.015078 8.593377 8.497333 -0.553571 O 2.856795 2.339428 5.112153 -0.558328 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 3.045406 6.638600 8.956313 0.734081 68.322259 0.11462525E+04 0.32072307E+05 14.302649 11.631210 0.991014 2.211786 0.996382 43.172349 108.324984 0.494601 0.442589 -1.122195 -0.033132 0.089082 -0.013384 0.095982 0.072892 0.028869 0.002931 0.097790 -0.082304 -0.076729 -0.030156 0.106885 16.939286 15.761987 1.645453 -2.046774 11.165642 1.662114 23.890230 0.658612 2 Cu 1.810952 4.208164 4.478966 0.746721 67.973293 0.11327331E+04 0.31607904E+05 14.246084 11.557869 0.934675 2.196602 0.996205 43.032353 107.913235 0.496339 0.442241 -1.122140 0.035071 -0.090307 0.020987 0.099125 0.077940 0.024753 0.000009 0.100700 -0.054742 -0.085817 -0.019932 0.105749 16.863846 16.171416 1.480821 -2.168801 11.197893 2.113271 23.222228 0.656194 3 Cu 3.045406 4.157100 18.010787 0.734041 68.325356 0.11463156E+04 0.32074635E+05 14.303327 11.631734 0.990781 2.211707 0.996382 43.172774 108.328349 0.494575 0.442605 -1.122181 -0.033130 -0.089078 0.013383 0.095977 -0.072884 -0.028871 0.002929 0.097778 -0.082316 -0.076720 -0.030158 0.106877 16.940112 15.762742 -1.645532 2.046881 11.166156 1.662223 23.891439 0.658572 4 Cu 1.810952 6.587536 22.488134 0.746687 67.976076 0.11327898E+04 0.31610007E+05 14.246729 11.558370 0.934440 2.196523 0.996205 43.032704 107.916396 0.496313 0.442257 -1.122126 0.035069 0.090303 -0.020986 0.099121 -0.077933 -0.024756 0.000006 0.100690 -0.054752 -0.085808 -0.019934 0.105742 16.864628 16.172167 -1.480887 2.168903 11.198384 2.113393 23.223332 0.656153 5 Cu 6.651794 9.554950 22.439863 0.733939 68.331712 0.11464419E+04 0.32079093E+05 14.304176 11.632356 0.990735 2.211674 0.996382 43.175006 108.335919 0.494563 0.442603 -1.122180 0.033131 -0.089081 -0.013383 0.095981 0.072883 -0.028868 -0.002926 0.097775 -0.082329 -0.076716 -0.030159 0.106875 16.941182 15.763721 1.645660 2.047042 11.166792 -1.662339 23.893034 0.658571 6 Cu 7.886248 1.189686 17.962516 0.746575 67.982675 0.11329197E+04 0.31614574E+05 14.247594 11.558999 0.934412 2.196493 0.996205 43.035107 107.924409 0.496301 0.442255 -1.122126 -0.035069 0.090307 0.020987 0.099124 0.077933 -0.024753 -0.000002 0.100684 -0.054761 -0.085805 -0.019934 0.105740 16.865720 16.173201 1.481011 2.169073 11.199037 -2.113557 23.224920 0.656162 7 Cu 6.651794 1.240750 4.527237 0.733996 68.328069 0.11463691E+04 0.32076506E+05 14.303644 11.631961 0.990800 2.211704 0.996382 43.173840 108.331627 0.494574 0.442601 -1.122183 0.033131 0.089080 0.013383 0.095979 -0.072885 0.028869 -0.002928 0.097777 -0.082324 -0.076719 -0.030159 0.106878 16.940523 15.763106 -1.645582 -2.046946 11.166391 -1.662265 23.892072 0.658580 8 Cu 7.886248 9.606014 9.004584 0.746635 67.979064 0.11328482E+04 0.31612046E+05 14.247081 11.558621 0.934462 2.196520 0.996205 43.033886 107.920047 0.496311 0.442254 -1.122128 -0.035069 -0.090305 -0.020986 0.099123 -0.077933 0.024754 -0.000004 0.100686 -0.054758 -0.085806 -0.019935 0.105741 16.865081 16.172587 -1.480942 -2.168972 11.198650 -2.113461 23.224008 0.656166 9 H 0.851414 7.708130 10.749086 0.284048 0.635767 0.37667186E+01 0.31287410E+02 1.323475 1.208723 -1.115196 2.427452 0.999590 2.833677 7.819762 0.506965 1.454526 -0.672206 -0.017070 0.018400 -0.013653 0.028571 -0.004891 -0.011677 0.003256 0.009370 0.002019 -0.009474 -0.006481 0.015955 1.393311 1.264899 -0.312329 0.239588 1.438393 -0.387459 1.476641 0.000462 10 H 4.050520 3.020637 2.715587 0.289464 0.622314 0.36974431E+01 0.30638274E+02 1.317573 1.207721 -1.119432 2.431606 0.999517 2.816568 7.820164 0.499667 1.479322 -0.667875 0.016988 -0.018911 0.012404 0.028285 -0.005393 -0.012475 0.003300 0.010558 -0.005416 -0.010962 -0.006171 0.017133 1.383678 1.244444 -0.299006 0.221133 1.438959 -0.384265 1.467631 0.000321 11 H 4.682778 7.812848 5.142626 0.155988 0.985047 0.73567574E+01 0.69525107E+02 1.537441 1.506516 -0.948294 2.433227 0.999170 3.117981 8.098658 0.560220 1.156891 -0.739591 -0.008400 -0.012125 -0.009540 0.017567 0.000170 0.001894 -0.000006 -0.000914 0.008123 -0.002516 -0.000881 0.003397 1.532245 1.355079 0.124568 0.228082 1.399893 0.171359 1.841763 0.000173 12 H 4.451015 8.789859 6.388506 0.156379 0.901175 0.67960209E+01 0.64623357E+02 1.602035 1.569710 -0.948794 2.443893 0.997507 3.413935 9.682888 0.473757 1.359613 -0.692107 -0.010776 0.008586 0.013686 0.019420 -0.002506 -0.001673 0.001642 -0.008868 0.004889 -0.006104 0.000710 0.005394 1.612189 1.626410 -0.320803 -0.173804 1.846412 0.172536 1.363744 0.000037 13 H 5.936626 8.469227 5.889615 0.151557 1.122641 0.85969557E+01 0.86000044E+02 1.796819 1.720515 -1.123536 2.351128 0.996596 3.524816 9.987395 0.474186 1.291229 -0.706772 0.019310 0.003281 0.002756 0.019779 0.002555 -0.003510 0.000917 0.009546 -0.018207 -0.007325 -0.001801 0.009126 1.833677 2.279521 0.471433 -0.111839 1.763360 -0.095358 1.458151 0.000152 14 H 5.683529 6.209687 6.561095 0.088847 1.161336 0.91328769E+01 0.92656427E+02 1.827869 1.762016 -0.912367 2.429272 0.996409 3.736892 10.626925 0.473581 1.274804 -0.709776 0.020262 -0.030000 -0.025978 0.044558 -0.000962 -0.006029 0.001462 -0.003650 -0.013152 -0.008524 0.002633 0.005891 1.868273 2.027665 -0.439348 -0.159104 2.050867 0.219680 1.526287 0.001279 15 H 9.401435 3.426555 7.089651 0.095769 1.129447 0.91078440E+01 0.91087641E+02 1.713954 1.699690 -0.588906 2.581516 0.999824 3.404354 9.193109 0.514881 1.189474 -0.732099 0.005458 -0.022895 0.035664 0.042730 -0.000807 -0.001892 -0.005739 0.003365 -0.011172 -0.008179 0.003606 0.004573 1.713817 1.514909 0.009313 0.006200 1.964124 -0.316711 1.662419 0.000429 16 H 8.756572 5.602968 7.723377 0.164671 1.033230 0.79269757E+01 0.77488140E+02 1.686096 1.643030 -1.101874 2.373289 0.997689 3.336570 9.260355 0.490641 1.277070 -0.710712 0.010651 0.007334 0.017508 0.021766 0.001440 -0.000800 0.002932 -0.006424 0.016333 -0.006422 -0.000385 0.006807 1.691629 1.608675 0.069963 0.228581 1.556217 0.351179 1.909995 0.000327 17 H 8.384199 5.952749 6.207826 0.150776 1.036782 0.82785430E+01 0.81483618E+02 1.672436 1.666267 -0.798247 2.507437 0.999529 3.291451 9.048598 0.494793 1.257670 -0.716273 0.002286 0.010052 -0.011914 0.015755 -0.003739 0.000733 -0.003399 -0.004848 0.010706 -0.006350 -0.000179 0.006529 1.656866 1.486190 -0.112738 0.006598 1.868930 -0.296050 1.615479 0.000053 18 H 7.525997 4.867781 7.011446 0.149687 1.031650 0.75778937E+01 0.73100253E+02 1.660848 1.583556 -1.100381 2.356054 0.997537 3.411290 9.344013 0.511666 1.240936 -0.717262 -0.012881 -0.009768 0.003188 0.016477 0.000407 -0.004504 -0.003395 0.005247 -0.010098 -0.006923 0.000083 0.006840 1.698638 2.287672 0.218692 -0.140976 1.511381 0.018717 1.296862 0.000628 19 H 4.410287 5.034035 10.773356 0.165237 1.138009 0.83710688E+01 0.82433062E+02 1.742223 1.640752 -1.311241 2.256457 0.997719 3.417776 9.327484 0.515762 1.205969 -0.725503 0.009136 0.002179 -0.012560 0.015684 -0.003239 -0.008332 0.004826 0.009452 -0.017383 -0.010882 -0.002427 0.013309 1.786254 1.568604 0.024965 -0.381020 1.480637 -0.169436 2.309522 -0.000611 20 H 4.651747 5.151708 12.350932 0.161691 0.971917 0.71939693E+01 0.68230626E+02 1.583065 1.536187 -0.801510 2.505481 0.999835 3.173364 8.508522 0.524982 1.230129 -0.721676 0.006521 0.007965 0.007236 0.012582 0.000023 0.000007 0.003317 0.002857 -0.002231 -0.004221 0.001799 0.002422 1.588226 1.615769 0.089010 0.339702 1.377353 0.106071 1.771557 -0.000021 21 H 3.796454 3.933953 11.760352 0.165799 0.972072 0.70414081E+01 0.66114573E+02 1.555739 1.497386 -0.855273 2.484212 0.999676 3.089310 8.115711 0.546297 1.194096 -0.730492 -0.009583 -0.012510 -0.002889 0.016021 0.005361 -0.000827 0.002631 -0.000477 -0.020096 -0.007813 -0.001021 0.008834 1.572304 1.269888 0.048611 -0.016303 2.105608 -0.173517 1.341414 -0.000062 22 H 8.971849 7.861429 12.512734 0.174351 0.897652 0.63210558E+01 0.59032378E+02 1.598474 1.513361 -0.945973 2.456742 0.998409 3.315380 9.321178 0.482701 1.358711 -0.692171 -0.004582 0.009247 -0.016463 0.019430 0.000384 -0.001163 -0.002526 0.002739 0.009618 -0.003874 -0.000555 0.004429 1.638481 1.594782 -0.415228 0.220995 1.762937 -0.320660 1.557724 0.000006 23 H 8.810876 6.492534 13.324444 0.166246 0.966911 0.70674104E+01 0.66299834E+02 1.534708 1.487011 -0.927349 2.446418 0.999542 3.106183 8.108354 0.556486 1.173274 -0.735041 -0.004976 -0.011348 0.000088 0.012391 0.001767 -0.001958 -0.000064 -0.001106 -0.003514 -0.002898 0.000038 0.002861 1.538642 1.562884 0.296588 -0.128176 1.789261 -0.181843 1.263781 0.000022 24 H -0.004849 7.684379 13.928507 0.170247 0.950347 0.70053649E+01 0.65780633E+02 1.537111 1.497134 -0.929595 2.451797 0.999363 3.113182 8.214878 0.543647 1.199835 -0.728632 0.010143 0.006484 0.011770 0.016836 0.004119 0.005346 0.004951 0.005388 0.010295 -0.007200 -0.003276 0.010476 1.538867 1.301050 -0.021366 0.078816 1.540573 0.359844 1.774979 -0.000038 25 H 5.720378 2.945067 1.003176 0.173031 0.895693 0.62974626E+01 0.58829836E+02 1.601718 1.514508 -1.036861 2.412589 0.997221 3.353213 9.467160 0.480027 1.365868 -0.690407 0.004478 -0.009970 0.015773 0.019190 0.000106 -0.001252 -0.003885 0.002922 0.008445 -0.004887 -0.000172 0.005059 1.643706 1.571778 -0.411737 0.209176 1.812686 -0.338149 1.546655 0.000010 26 H 5.103636 3.216039 26.519446 0.167458 0.965391 0.71062395E+01 0.66932717E+02 1.547773 1.502983 -0.937552 2.443130 0.999428 3.144162 8.295556 0.545516 1.192064 -0.730188 -0.008434 -0.004538 -0.012340 0.015621 0.003105 0.003996 0.003931 0.006699 0.011280 -0.007047 -0.001540 0.008587 1.552664 1.281482 -0.042001 0.050624 1.519103 0.343516 1.857406 -0.000041 27 H 5.902686 4.376577 0.310122 0.168256 0.939361 0.68199868E+01 0.63393952E+02 1.503220 1.458866 -0.920282 2.451008 0.999600 3.071330 7.973531 0.563071 1.170249 -0.735716 0.005058 0.010783 0.001976 0.012073 0.001322 -0.000817 0.001794 -0.000169 -0.003535 -0.002860 0.000692 0.002169 1.506494 1.514279 0.295908 -0.070632 1.793820 -0.137259 1.211383 0.000021 28 H 0.498436 5.780018 2.634686 0.164411 1.162918 0.86299726E+01 0.85437006E+02 1.751191 1.653574 -1.333657 2.243488 0.997609 3.423082 9.297347 0.520715 1.188144 -0.729872 -0.011187 -0.003135 0.011762 0.016532 -0.003515 -0.008934 0.005159 0.008080 -0.025326 -0.013223 -0.000967 0.014190 1.788608 1.627625 0.058989 -0.403373 1.491925 -0.227607 2.246274 -0.000593 29 H 1.233484 6.913566 1.777132 0.171075 0.959450 0.70173833E+01 0.65721097E+02 1.535608 1.490987 -0.794705 2.519717 0.999804 3.025474 7.893999 0.550520 1.187965 -0.732675 0.010811 0.013901 0.004255 0.018117 0.005748 -0.000534 0.003798 -0.001581 -0.018551 -0.008110 -0.001210 0.009320 1.541568 1.289701 0.094614 0.005481 2.033336 -0.087165 1.301666 -0.000073 30 H 0.343281 5.803768 1.040930 0.160715 0.979000 0.72135812E+01 0.68567955E+02 1.598241 1.543602 -0.851179 2.482305 0.999566 3.214559 8.671696 0.520217 1.238657 -0.719330 -0.006678 -0.006429 -0.009253 0.013097 -0.000505 0.001204 0.002629 0.005785 0.002367 -0.004712 0.001462 0.003250 1.608341 1.603826 0.023574 0.364150 1.365300 0.052220 1.855897 -0.000039 31 H 0.851414 3.087570 16.218014 0.284049 0.635763 0.37666913E+01 0.31287122E+02 1.323469 1.208718 -1.115187 2.427458 0.999590 2.833666 7.819720 0.506967 1.454525 -0.672206 -0.017070 -0.018399 0.013653 0.028572 0.004891 0.011677 0.003256 0.009370 0.002019 -0.009474 -0.006481 0.015955 1.393305 1.264894 0.312327 -0.239586 1.438386 -0.387456 1.476634 0.000462 32 H 4.050520 7.775063 24.251513 0.289464 0.622312 0.36974284E+01 0.30638125E+02 1.317570 1.207719 -1.119427 2.431609 0.999517 2.816564 7.820152 0.499667 1.479324 -0.667875 0.016988 0.018910 -0.012404 0.028285 0.005394 0.012474 0.003300 0.010558 -0.005416 -0.010962 -0.006171 0.017133 1.383675 1.244442 0.299005 -0.221132 1.438956 -0.384263 1.467628 0.000321 33 H 4.682778 2.982852 21.824474 0.155988 0.985060 0.73568899E+01 0.69526718E+02 1.537458 1.506533 -0.948324 2.433213 0.999170 3.118005 8.098758 0.560215 1.156895 -0.739590 -0.008400 0.012125 0.009540 0.017567 -0.000170 -0.001894 -0.000006 -0.000914 0.008124 -0.002516 -0.000882 0.003398 1.532262 1.355093 -0.124570 -0.228086 1.399909 0.171361 1.841786 0.000173 34 H 4.451015 2.005841 20.578594 0.156379 0.901176 0.67960279E+01 0.64623446E+02 1.602036 1.569711 -0.948797 2.443891 0.997507 3.413939 9.682904 0.473757 1.359613 -0.692107 -0.010776 -0.008586 -0.013686 0.019420 0.002506 0.001673 0.001642 -0.008868 0.004889 -0.006104 0.000711 0.005394 1.612190 1.626410 0.320803 0.173804 1.846414 0.172536 1.363745 0.000037 35 H 5.936626 2.326473 21.077485 0.151555 1.122635 0.85968961E+01 0.85999258E+02 1.796810 1.720506 -1.123522 2.351133 0.996596 3.524807 9.987343 0.474189 1.291225 -0.706773 0.019310 -0.003281 -0.002756 0.019779 -0.002554 0.003509 0.000917 0.009546 -0.018208 -0.007325 -0.001801 0.009126 1.833667 2.279507 -0.471429 0.111837 1.763350 -0.095357 1.458144 0.000152 36 H 5.683529 4.586013 20.406005 0.088845 1.161349 0.91330069E+01 0.92658098E+02 1.827884 1.762030 -0.912380 2.429265 0.996409 3.736919 10.627030 0.473579 1.274805 -0.709776 0.020262 0.030000 0.025978 0.044558 0.000962 0.006029 0.001461 -0.003650 -0.013153 -0.008524 0.002633 0.005891 1.868289 2.027683 0.439353 0.159106 2.050884 0.219682 1.526298 0.001279 37 H 9.401435 7.369145 19.877449 0.095766 1.129465 0.91080429E+01 0.91090147E+02 1.713974 1.699709 -0.588911 2.581511 0.999824 3.404390 9.193239 0.514878 1.189475 -0.732098 0.005459 0.022895 -0.035663 0.042730 0.000807 0.001892 -0.005739 0.003364 -0.011172 -0.008179 0.003606 0.004573 1.713837 1.514925 -0.009313 -0.006200 1.964149 -0.316716 1.662437 0.000429 38 H 8.756572 5.192732 19.243723 0.164670 1.033241 0.79270829E+01 0.77489451E+02 1.686107 1.643040 -1.101892 2.373279 0.997689 3.336592 9.260432 0.490639 1.277069 -0.710712 0.010651 -0.007334 -0.017508 0.021766 -0.001440 0.000801 0.002933 -0.006425 0.016332 -0.006422 -0.000385 0.006807 1.691640 1.608686 -0.069964 -0.228583 1.556227 0.351183 1.910008 0.000327 39 H 8.384199 4.842951 20.759274 0.150776 1.036783 0.82785616E+01 0.81483862E+02 1.672439 1.666270 -0.798251 2.507435 0.999529 3.291455 9.048618 0.494791 1.257671 -0.716273 0.002286 -0.010052 0.011915 0.015755 0.003738 -0.000733 -0.003399 -0.004848 0.010707 -0.006350 -0.000179 0.006529 1.656869 1.486193 0.112739 -0.006599 1.868932 -0.296051 1.615482 0.000053 40 H 7.525997 5.927919 19.955654 0.149686 1.031651 0.75779095E+01 0.73100450E+02 1.660850 1.583558 -1.100378 2.356055 0.997537 3.411296 9.344035 0.511665 1.240937 -0.717262 -0.012881 0.009768 -0.003188 0.016477 -0.000407 0.004504 -0.003395 0.005247 -0.010097 -0.006922 0.000083 0.006840 1.698641 2.287675 -0.218692 0.140976 1.511383 0.018717 1.296864 0.000628 41 H 4.410287 5.761665 16.193744 0.165240 1.137994 0.83709319E+01 0.82431417E+02 1.742212 1.640742 -1.311227 2.256466 0.997719 3.417750 9.327411 0.515762 1.205975 -0.725501 0.009136 -0.002179 0.012561 0.015684 0.003240 0.008331 0.004825 0.009452 -0.017380 -0.010880 -0.002428 0.013308 1.786243 1.568594 -0.024965 0.381016 1.480628 -0.169435 2.309506 -0.000611 42 H 4.651747 5.643992 14.616168 0.161690 0.971921 0.71940140E+01 0.68231148E+02 1.583069 1.536190 -0.801512 2.505479 0.999835 3.173373 8.508549 0.524982 1.230127 -0.721676 0.006521 -0.007965 -0.007235 0.012582 -0.000023 -0.000007 0.003317 0.002857 -0.002231 -0.004221 0.001800 0.002422 1.588231 1.615774 -0.089010 -0.339704 1.377357 0.106071 1.771561 -0.000021 43 H 3.796454 6.861747 15.206748 0.165798 0.972075 0.70414333E+01 0.66114858E+02 1.555741 1.497388 -0.855275 2.484210 0.999676 3.089315 8.115723 0.546298 1.194094 -0.730493 -0.009583 0.012510 0.002889 0.016021 -0.005361 0.000827 0.002631 -0.000477 -0.020096 -0.007813 -0.001021 0.008834 1.572305 1.269890 -0.048611 0.016303 2.105611 -0.173517 1.341416 -0.000062 44 H 8.971849 2.934271 14.454366 0.174350 0.897650 0.63210318E+01 0.59032089E+02 1.598470 1.513358 -0.945966 2.456745 0.998409 3.315374 9.321152 0.482702 1.358710 -0.692171 -0.004582 -0.009247 0.016463 0.019430 -0.000384 0.001163 -0.002526 0.002739 0.009618 -0.003874 -0.000555 0.004429 1.638477 1.594778 0.415226 -0.220995 1.762932 -0.320659 1.557721 0.000006 45 H 8.810876 4.303166 13.642656 0.166246 0.966912 0.70674194E+01 0.66299936E+02 1.534709 1.487012 -0.927350 2.446417 0.999542 3.106185 8.108359 0.556487 1.173273 -0.735041 -0.004975 0.011348 -0.000088 0.012391 -0.001767 0.001958 -0.000064 -0.001106 -0.003513 -0.002898 0.000037 0.002861 1.538642 1.562884 -0.296588 0.128175 1.789261 -0.181843 1.263782 0.000022 46 H -0.004849 3.111321 13.038593 0.170246 0.950350 0.70053875E+01 0.65780900E+02 1.537113 1.497136 -0.929599 2.451795 0.999363 3.113188 8.214898 0.543647 1.199836 -0.728632 0.010143 -0.006485 -0.011769 0.016836 -0.004119 -0.005346 0.004951 0.005388 0.010295 -0.007199 -0.003276 0.010476 1.538870 1.301052 0.021366 -0.078816 1.540576 0.359845 1.774982 -0.000037 47 H 5.720378 7.850633 25.963924 0.173031 0.895689 0.62974273E+01 0.58829424E+02 1.601714 1.514504 -1.036854 2.412592 0.997221 3.353204 9.467128 0.480027 1.365869 -0.690407 0.004478 0.009970 -0.015773 0.019190 -0.000106 0.001252 -0.003885 0.002922 0.008445 -0.004887 -0.000172 0.005059 1.643702 1.571774 0.411735 -0.209175 1.812680 -0.338148 1.546651 0.000010 48 H 5.103636 7.579661 0.447654 0.167457 0.965394 0.71062668E+01 0.66933042E+02 1.547777 1.502986 -0.937558 2.443127 0.999428 3.144168 8.295577 0.545516 1.192065 -0.730188 -0.008434 0.004538 0.012340 0.015621 -0.003105 -0.003996 0.003931 0.006699 0.011280 -0.007047 -0.001540 0.008587 1.552667 1.281485 0.042001 -0.050624 1.519107 0.343517 1.857410 -0.000041 49 H 5.902686 6.419123 26.656978 0.168256 0.939360 0.68199764E+01 0.63393829E+02 1.503219 1.458864 -0.920282 2.451008 0.999600 3.071328 7.973523 0.563072 1.170249 -0.735716 0.005058 -0.010783 -0.001976 0.012073 -0.001322 0.000817 0.001794 -0.000169 -0.003536 -0.002861 0.000691 0.002169 1.506492 1.514277 -0.295907 0.070632 1.793818 -0.137259 1.211382 0.000021 50 H 0.498436 5.015682 24.332414 0.164413 1.162904 0.86298484E+01 0.85435527E+02 1.751183 1.653567 -1.333646 2.243496 0.997609 3.423061 9.297297 0.520714 1.188152 -0.729870 -0.011186 0.003135 -0.011763 0.016532 0.003516 0.008934 0.005158 0.008080 -0.025323 -0.013221 -0.000968 0.014189 1.788600 1.627618 -0.058989 0.403370 1.491919 -0.227606 2.246263 -0.000593 51 H 1.233484 3.882134 25.189968 0.171075 0.959457 0.70174469E+01 0.65721850E+02 1.535615 1.490994 -0.794711 2.519713 0.999804 3.025487 7.894046 0.550518 1.187966 -0.732675 0.010811 -0.013901 -0.004255 0.018117 -0.005748 0.000534 0.003798 -0.001581 -0.018551 -0.008110 -0.001210 0.009320 1.541575 1.289707 -0.094614 -0.005481 2.033347 -0.087166 1.301671 -0.000073 52 H 0.343281 4.991932 25.926170 0.160714 0.979006 0.72136345E+01 0.68568580E+02 1.598247 1.543607 -0.851182 2.482302 0.999566 3.214570 8.671730 0.520217 1.238656 -0.719330 -0.006678 0.006429 0.009252 0.013097 0.000505 -0.001204 0.002629 0.005785 0.002366 -0.004712 0.001462 0.003250 1.608346 1.603831 -0.023574 -0.364152 1.365304 0.052221 1.855903 -0.000039 53 H 8.845786 8.485420 24.232636 0.284047 0.635773 0.37667613E+01 0.31287839E+02 1.323480 1.208727 -1.115203 2.427448 0.999590 2.833688 7.819790 0.506966 1.454520 -0.672207 0.017070 -0.018399 -0.013652 0.028571 -0.004891 0.011678 -0.003256 0.009370 0.002019 -0.009474 -0.006481 0.015956 1.393317 1.264904 -0.312331 -0.239589 1.438400 0.387462 1.476647 0.000463 54 H 5.646680 2.377213 16.199137 0.289463 0.622319 0.36974745E+01 0.30638586E+02 1.317576 1.207724 -1.119437 2.431602 0.999517 2.816575 7.820179 0.499668 1.479317 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1.796831 1.720526 -1.123560 2.351118 0.996595 3.524831 9.987468 0.474183 1.291233 -0.706772 -0.019310 -0.003282 0.002756 0.019780 0.002555 0.003509 -0.000918 0.009546 -0.018207 -0.007325 -0.001801 0.009125 1.833690 2.279538 0.471439 0.111840 1.763372 0.095359 1.458160 0.000152 58 H 4.013671 9.983863 20.044645 0.088846 1.161338 0.91328959E+01 0.92656653E+02 1.827871 1.762017 -0.912364 2.429273 0.996409 3.736894 10.626927 0.473582 1.274803 -0.709776 -0.020263 0.030000 -0.025978 0.044558 -0.000962 0.006029 -0.001462 -0.003650 -0.013152 -0.008524 0.002633 0.005891 1.868275 2.027666 -0.439349 0.159105 2.050870 -0.219681 1.526288 0.001280 59 H 0.295765 1.971295 20.573201 0.095771 1.129437 0.91077412E+01 0.91086341E+02 1.713944 1.699680 -0.588906 2.581517 0.999824 3.404333 9.193034 0.514883 1.189474 -0.732099 -0.005458 0.022896 0.035664 0.042731 -0.000807 0.001892 0.005739 0.003365 -0.011172 -0.008179 0.003606 0.004573 1.713807 1.514899 0.009312 -0.006200 1.964112 0.316709 1.662410 0.000430 60 H 0.940628 10.590582 21.206927 0.164672 1.033226 0.79269360E+01 0.77487653E+02 1.686091 1.643026 -1.101869 2.373292 0.997689 3.336562 9.260326 0.490641 1.277070 -0.710712 -0.010650 -0.007335 0.017509 0.021766 0.001440 0.000800 -0.002932 -0.006424 0.016333 -0.006422 -0.000385 0.006807 1.691624 1.608671 0.069963 -0.228581 1.556213 -0.351177 1.909989 0.000327 61 H 1.313001 10.240801 19.691376 0.150776 1.036779 0.82785104E+01 0.81483210E+02 1.672432 1.666263 -0.798242 2.507440 0.999529 3.291445 9.048574 0.494793 1.257669 -0.716273 -0.002286 -0.010052 -0.011914 0.015755 -0.003739 -0.000733 0.003399 -0.004848 0.010706 -0.006350 -0.000179 0.006529 1.656862 1.486187 -0.112738 -0.006598 1.868925 0.296049 1.615475 0.000053 62 H 2.171203 0.530069 20.494996 0.149688 1.031654 0.75779282E+01 0.73100673E+02 1.660852 1.583559 -1.100391 2.356049 0.997537 3.411297 9.344039 0.511665 1.240935 -0.717262 0.012881 0.009768 0.003188 0.016477 0.000407 0.004504 0.003395 0.005247 -0.010098 -0.006923 0.000083 0.006840 1.698642 2.287677 0.218693 0.140977 1.511384 -0.018717 1.296865 0.000628 63 H 5.286913 0.363815 24.256906 0.165240 1.137973 0.83707387E+01 0.82429006E+02 1.742189 1.640722 -1.311196 2.256482 0.997719 3.417714 9.327272 0.515765 1.205973 -0.725502 -0.009136 -0.002179 -0.012561 0.015684 -0.003239 0.008331 -0.004825 0.009452 -0.017378 -0.010880 -0.002428 0.013308 1.786219 1.568573 0.024965 0.381008 1.480610 0.169432 2.309472 -0.000610 64 H 5.045453 0.246142 25.834482 0.161692 0.971917 0.71939706E+01 0.68230620E+02 1.583063 1.536185 -0.801512 2.505480 0.999835 3.173360 8.508502 0.524984 1.230126 -0.721676 -0.006521 -0.007965 0.007236 0.012582 0.000023 -0.000007 -0.003317 0.002857 -0.002231 -0.004221 0.001800 0.002422 1.588225 1.615768 0.089010 -0.339702 1.377352 -0.106071 1.771554 -0.000022 65 H 5.900746 1.463897 25.243902 0.165799 0.972071 0.70413958E+01 0.66114390E+02 1.555734 1.497381 -0.855278 2.484210 0.999676 3.089304 8.115675 0.546300 1.194091 -0.730494 0.009583 0.012510 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0.999363 3.113180 8.214869 0.543648 1.199835 -0.728632 -0.010143 -0.006485 0.011770 0.016836 0.004119 -0.005346 -0.004951 0.005388 0.010296 -0.007200 -0.003276 0.010476 1.538865 1.301048 -0.021366 -0.078816 1.540571 -0.359843 1.774977 -0.000037 69 H 3.976822 2.452783 14.486726 0.173031 0.895694 0.62974808E+01 0.58830066E+02 1.601722 1.514512 -1.036869 2.412585 0.997221 3.353219 9.467191 0.480025 1.365871 -0.690407 -0.004478 0.009970 0.015773 0.019190 0.000106 0.001253 0.003885 0.002922 0.008444 -0.004887 -0.000172 0.005059 1.643711 1.571783 -0.411739 -0.209177 1.812691 0.338151 1.546658 0.000010 70 H 4.593564 2.181811 13.035896 0.167458 0.965391 0.71062390E+01 0.66932727E+02 1.547775 1.502985 -0.937553 2.443130 0.999428 3.144163 8.295566 0.545515 1.192067 -0.730187 0.008434 0.004538 -0.012340 0.015621 0.003105 -0.003996 -0.003931 0.006699 0.011280 -0.007047 -0.001540 0.008587 1.552665 1.281483 -0.042001 -0.050624 1.519105 -0.343516 1.857408 -0.000041 71 H 3.794514 1.021273 13.793672 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0.77487773E+02 1.686092 1.643027 -1.101872 2.373291 0.997689 3.336564 9.260331 0.490641 1.277070 -0.710712 -0.010650 0.007334 -0.017509 0.021766 -0.001440 -0.000800 -0.002932 -0.006424 0.016334 -0.006422 -0.000385 0.006807 1.691625 1.608672 -0.069963 0.228581 1.556214 -0.351178 1.909991 0.000327 83 H 1.313001 0.554899 7.275724 0.150776 1.036783 0.82785540E+01 0.81483745E+02 1.672436 1.666268 -0.798248 2.507436 0.999529 3.291452 9.048599 0.494793 1.257669 -0.716273 -0.002286 0.010052 0.011914 0.015755 0.003738 0.000733 0.003399 -0.004848 0.010706 -0.006350 -0.000179 0.006529 1.656867 1.486191 0.112739 0.006598 1.868930 0.296050 1.615479 0.000053 84 H 2.171203 10.265631 6.472104 0.149688 1.031646 0.75778591E+01 0.73099835E+02 1.660844 1.583552 -1.100376 2.356057 0.997537 3.411282 9.343985 0.511666 1.240936 -0.717262 0.012881 -0.009768 -0.003188 0.016478 -0.000407 -0.004504 0.003395 0.005247 -0.010098 -0.006923 0.000083 0.006840 1.698634 2.287665 -0.218691 -0.140975 1.511378 -0.018717 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0.14600727E+05 9.058632 7.506351 0.371824 2.159330 0.998033 28.046318 73.976326 0.700186 0.355798 -1.144273 -0.015004 0.016580 -0.034860 0.041415 0.001088 0.031875 -0.000284 0.048312 -0.028283 -0.027540 -0.019376 0.046916 10.179304 12.904687 -2.531288 2.046251 7.081242 1.358498 10.551982 0.060117 203 O 7.682122 7.600173 21.980883 -0.553566 35.430398 0.49823784E+03 0.11747525E+05 8.522948 6.887050 0.536939 2.220699 0.998064 27.388977 71.217433 0.727672 0.356994 -1.140992 0.016658 -0.012270 0.006195 0.021597 -0.005122 -0.008019 -0.026415 -0.011048 -0.234246 -0.084201 0.033494 0.050707 9.829227 14.834640 -4.771555 -0.946420 8.682756 1.196170 5.970285 0.017384 204 O 6.840405 3.058422 18.595703 -0.558322 37.075491 0.53340644E+03 0.12784443E+05 8.786387 7.142672 0.512017 2.213799 0.997078 27.560732 72.095149 0.712505 0.358670 -1.140422 -0.016186 0.006012 -0.006177 0.018338 0.003423 -0.000123 -0.016726 0.005550 -0.257669 -0.088072 0.040233 0.047839 10.109970 15.495007 -4.393783 -1.029465 8.691466 1.133689 6.143436 0.017779 205 O 4.831145 8.821166 22.795559 -0.560785 38.261436 0.58013661E+03 0.14192128E+05 8.966052 7.435813 0.325138 2.149674 0.997675 27.820684 73.400183 0.700537 0.357403 -1.142021 -0.014013 -0.024378 -0.034334 0.044378 -0.001081 0.029766 0.004858 0.036409 -0.017390 -0.026897 -0.013473 0.040370 10.058857 12.199685 2.710761 2.032824 6.827756 -0.873954 11.149131 0.057006 206 O 8.174740 10.655356 21.705279 -0.486735 32.585819 0.49548029E+03 0.11685026E+05 8.074044 6.892991 0.390788 2.172711 0.999081 27.146667 70.965623 0.722242 0.359600 -1.137094 0.003532 0.000536 -0.074847 0.074932 0.003093 -0.022517 -0.047684 -0.053908 0.145881 -0.057339 -0.024477 0.081815 8.884282 6.997450 0.932777 -0.754353 6.868053 -3.415482 12.787343 0.061084 207 O 6.373000 0.034546 18.668514 -0.491802 33.517739 0.51374837E+03 0.12214315E+05 8.217765 7.012549 0.389538 2.169808 0.999034 27.283390 71.388750 0.717720 0.358949 -1.138699 0.003305 -0.004771 0.071450 0.071686 -0.001493 -0.017120 -0.054442 -0.066537 0.139314 -0.061526 -0.025311 0.086837 9.079276 6.652168 1.093254 -0.644372 7.679855 -3.791209 12.905803 0.060450 208 O -0.018425 1.969136 17.603314 -0.571113 38.953308 0.59387407E+03 0.14601121E+05 9.058784 7.506463 0.371736 2.159303 0.998033 28.046486 73.977254 0.700175 0.355801 -1.144269 0.015006 0.016587 0.034855 0.041415 -0.001094 0.031876 0.000285 0.048300 -0.028275 -0.027540 -0.019371 0.046911 10.179489 12.904960 2.531371 2.046258 7.081370 -1.358530 10.552138 0.060121 209 O 2.015078 2.202323 18.469767 -0.553563 35.430497 0.49823952E+03 0.11747574E+05 8.522963 6.887061 0.536924 2.220692 0.998064 27.389031 71.217588 0.727671 0.356994 -1.140992 -0.016658 -0.012263 -0.006193 0.021592 0.005123 -0.008019 0.026417 -0.011050 -0.234254 -0.084204 0.033494 0.050710 9.829244 14.834683 4.771551 -0.946399 8.682755 -1.196158 5.970293 0.017386 210 O 2.856795 8.456272 21.854947 -0.558318 37.075762 0.53341096E+03 0.12784581E+05 8.786440 7.142711 0.511994 2.213790 0.997078 27.560820 72.095514 0.712502 0.358670 -1.140421 0.016187 0.006004 0.006177 0.018336 -0.003422 -0.000124 0.016727 0.005547 -0.257680 -0.088076 0.040236 0.047840 10.110033 15.495125 4.393806 -1.029450 8.691504 -1.133682 6.143470 0.017784 211 O 4.831145 1.974534 4.171541 -0.560769 38.261181 0.58013207E+03 0.14191982E+05 8.965995 7.435770 0.325174 2.149685 0.997675 27.820620 73.399810 0.700541 0.357401 -1.142023 -0.014013 0.024375 0.034335 0.044378 0.001080 -0.029765 0.004858 0.036415 -0.017393 -0.026896 -0.013475 0.040372 10.058789 12.199577 -2.710725 -2.032822 6.827709 -0.873946 11.149080 0.057004 212 O 8.174740 0.140344 5.261821 -0.486713 32.585677 0.49547799E+03 0.11684955E+05 8.074002 6.892961 0.390824 2.172720 0.999081 27.146676 70.965523 0.722246 0.359599 -1.137096 0.003529 -0.000535 0.074852 0.074937 -0.003096 0.022520 -0.047687 -0.053903 0.145874 -0.057336 -0.024481 0.081817 8.884231 6.997409 -0.932761 0.754331 6.868012 -3.415451 12.787271 0.061079 213 O 6.373000 -0.034546 8.298586 -0.491774 33.517570 0.51374559E+03 0.12214227E+05 8.217711 7.012509 0.389587 2.169821 0.999034 27.283412 71.388641 0.717725 0.358947 -1.138701 0.003309 0.004770 -0.071456 0.071691 0.001487 0.017124 -0.054445 -0.066537 0.139307 -0.061525 -0.025315 0.086840 9.079209 6.652119 -1.093233 0.644349 7.679797 -3.791168 12.905711 0.060446 214 O -0.018425 8.826564 9.363786 -0.571093 38.953069 0.59386981E+03 0.14600983E+05 9.058728 7.506421 0.371778 2.159315 0.998033 28.046437 73.976929 0.700180 0.355800 -1.144271 0.015006 -0.016584 -0.034857 0.041415 0.001091 -0.031875 0.000285 0.048306 -0.028280 -0.027540 -0.019374 0.046913 10.179422 12.904851 -2.531336 -2.046257 7.081322 -1.358521 10.552093 0.060118 215 O 2.015078 8.593377 8.497333 -0.553571 35.430835 0.49824539E+03 0.11747748E+05 8.523015 6.887101 0.536943 2.220694 0.998064 27.389193 71.218130 0.727669 0.356994 -1.140992 -0.016659 0.012270 0.006193 0.021597 -0.005119 0.008018 0.026418 -0.011050 -0.234247 -0.084202 0.033494 0.050708 9.829306 14.834772 -4.771583 0.946412 8.682809 -1.196172 5.970337 0.017387 216 O 2.856795 2.339428 5.112153 -0.558328 37.076104 0.53341719E+03 0.12784768E+05 8.786490 7.142751 0.512012 2.213792 0.997078 27.560992 72.096071 0.712500 0.358670 -1.140421 0.016188 -0.006011 -0.006176 0.018339 0.003425 0.000122 0.016728 0.005548 -0.257671 -0.088073 0.040232 0.047841 10.110092 15.495207 -4.393830 1.029463 8.691555 -1.133694 6.143513 0.017781 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.137614 The total net atomic charge of the unit cell is -0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 22092 The rms potential error without charges in kcal/mol is= 4.85576 The rms potential error with partial charges in kcal/mol is= 0.93186 The RRMSE value at monopole order= 0.19191 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92447 The RRMSE value at monopole order with cloud penetration is= 0.19039 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34969 The RRMSE value at dipole order= 0.07202 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35719 The RRMSE value at dipole order with cloud penetration= 0.07356 ****************************************************** 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.