258 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.060300 0.000000 0.000000 }, { 5.530167 15.356593 0.000000 }, { 5.530171 6.504367 17.500882 }] Cd 4.900946 9.357496 8.308719 0.993687 Cd 10.431082 1.572984 0.441722 0.993431 Cd 6.159392 12.503464 9.192163 0.993692 Cd 11.689556 20.287976 17.059160 0.993434 Cd 14.582583 8.717424 13.125662 1.034492 Cd 7.538055 13.143537 4.375221 1.034498 H 16.187882 15.793953 12.080859 0.092432 H 12.645263 11.467334 12.182364 0.118577 H 11.074705 13.964788 13.869449 0.096787 H 10.894420 12.516775 13.295420 0.106032 H 10.842438 12.449530 15.614287 0.166712 H 12.092251 11.653667 15.105011 0.160276 H 12.267006 13.102566 15.677290 0.147335 H 15.067479 18.595957 14.653488 0.110309 H 13.600884 19.125239 14.821497 0.104167 H 14.867290 19.996034 16.548834 0.126846 H 15.374957 18.562604 16.947854 0.115798 H 8.330630 10.461680 0.423521 0.104795 H 6.835278 10.855808 0.694785 0.121628 H 11.900915 17.353024 15.932803 0.102322 H 12.557895 15.973269 16.298571 0.115430 H 14.710227 17.947093 9.754992 0.109788 H 15.589518 16.140391 8.633185 0.109103 H 12.233821 14.063346 9.320970 0.108928 H 11.370014 15.854060 10.486528 0.101719 H 13.938220 19.003889 11.788594 0.106116 H 7.454658 5.573195 12.644387 0.123687 H 3.959601 4.579910 10.934551 0.106667 H 10.445375 18.010604 10.078758 0.108459 H 10.657735 16.997487 14.170464 0.092631 H 12.645259 5.967513 14.068959 0.118620 H 16.604859 18.826652 12.381874 0.097493 H 10.894411 4.918072 12.955903 0.105624 H 10.842426 4.985317 10.637036 0.167825 H 12.092241 5.781180 11.146312 0.161427 H 12.266992 4.332281 10.574033 0.147638 H 9.537322 14.195483 11.597835 0.111075 H 8.070725 13.666201 11.429826 0.103740 H 9.337127 12.795406 9.702489 0.127044 H 9.844796 14.228836 9.303469 0.116885 H 8.330642 15.825393 8.326920 0.105288 H 17.895589 15.431265 8.055656 0.120703 H 17.431058 15.438416 10.318520 0.102032 H 18.088041 16.818171 9.952752 0.115747 H 9.180078 14.844347 16.496331 0.109093 H 4.529204 10.146682 0.117256 0.108327 H 17.763982 18.728094 16.930353 0.107991 H 16.900170 16.937380 15.764795 0.101264 H 8.408067 13.787551 14.462729 0.107538 H 7.454666 11.861652 13.606936 0.124298 H 15.019914 12.854937 15.316772 0.105986 H 15.975526 14.780836 16.172565 0.108668 H 5.932756 6.067007 5.420023 0.092432 H 9.475375 10.393626 5.318518 0.118578 H 11.045933 7.896172 3.631433 0.096788 H 11.226218 9.344185 4.205462 0.106033 H 11.278200 9.411430 1.886595 0.166714 H 10.028387 10.207293 2.395871 0.160279 H 9.853632 8.758394 1.823592 0.147337 H 7.053159 3.265003 2.847394 0.110310 H 8.519754 2.735721 2.679385 0.104167 H 7.253348 1.864926 0.952048 0.126846 H 6.745681 3.298356 0.553028 0.115797 H 13.790008 11.399280 17.077361 0.104795 H 15.285360 11.005152 16.806097 0.121628 H 10.219723 4.507936 1.568079 0.102321 H 9.562743 5.887691 1.202311 0.115430 H 7.410411 3.913867 7.745890 0.109789 H 6.531120 5.720569 8.867697 0.109104 H 9.886817 7.797614 8.179912 0.108931 H 10.750624 6.006900 7.014354 0.101720 H 8.182418 2.857071 5.712288 0.106117 H 14.665980 16.287765 4.856495 0.123687 H 18.161037 17.281050 6.566331 0.106668 H 11.675263 3.850356 7.422124 0.108461 H 11.462903 4.863473 3.330418 0.092631 H 9.475379 15.893447 3.431923 0.118623 H 5.515779 3.034308 5.119008 0.097494 H 11.226227 16.942888 4.544979 0.105625 H 11.278212 16.875643 6.863846 0.167824 H 10.028397 16.079780 6.354570 0.161425 H 9.853646 17.528679 6.926849 0.147639 H 12.583316 7.665477 5.903047 0.111073 H 14.049913 8.194759 6.071056 0.103740 H 12.783511 9.065554 7.798393 0.127041 H 12.275842 7.632124 8.197413 0.116884 H 13.789996 6.035567 9.173962 0.105287 H 4.225049 6.429695 9.445226 0.120702 H 4.689580 6.422544 7.182362 0.102032 H 4.032597 5.042789 7.548130 0.115747 H 12.940560 7.016613 1.004551 0.109092 H 17.591434 11.714278 17.383626 0.108327 H 4.356656 3.132866 0.570529 0.107990 H 5.220468 4.923580 1.736087 0.101263 H 13.712571 8.073409 3.038153 0.107537 H 14.665972 9.999308 3.893946 0.124296 H 7.100724 9.006023 2.184110 0.105986 H 6.145112 7.080124 1.328317 0.108668 C 14.641646 10.991624 10.708615 0.651124 C 14.341803 12.236617 11.493354 -0.223714 C 15.195549 13.384613 11.567558 0.381930 C 14.737323 14.447484 12.440327 -0.200623 C 15.434787 15.652326 12.607985 0.152721 C 14.013429 16.312858 14.247643 0.440783 C 13.569577 14.338464 13.215091 0.319127 C 13.185339 12.222849 12.238892 0.037220 C 11.493668 13.092379 13.795070 -0.034890 C 11.691869 12.522949 15.172215 -0.467398 C 14.277774 18.553425 15.215442 -0.103057 C 14.618543 19.057931 16.596436 -0.131384 C 7.576318 10.963914 0.077879 -0.131569 C 12.720261 16.927606 16.231018 -0.113800 C 14.206318 17.171912 9.660837 -0.156190 C 14.731349 16.087359 8.988803 -0.108193 C 14.003801 14.921417 8.835320 -0.019666 C 12.732641 14.845333 9.404099 -0.122728 C 12.209491 15.924552 10.091534 -0.168586 C 12.913480 17.108102 10.202314 0.069070 C 12.304170 18.311573 10.831121 0.079746 C 13.045654 19.191413 11.609735 -0.153318 C 6.945883 4.990562 12.127061 -0.088082 C 5.601615 5.277036 11.866123 -0.007203 C 4.855707 4.396334 11.103785 -0.125609 C 10.959017 18.596784 10.587859 -0.159284 C 14.555376 13.750986 8.066507 0.572906 C 4.968304 6.526744 12.416876 0.554817 C 14.641645 6.443223 15.542708 0.650093 C 19.871965 20.554823 14.757969 -0.225207 C 9.665408 19.406827 14.683765 0.382655 C 9.207178 18.343956 13.810996 -0.201633 C 9.904639 17.139114 13.643338 0.153396 C 8.483278 16.478582 12.003680 0.443870 C 19.099731 18.452976 13.036232 0.319604 C 13.185332 5.211998 14.012431 0.038621 C 17.023824 19.699061 12.456253 -0.035752 C 11.691857 4.911898 11.079108 -0.469971 C 8.747616 14.238015 11.035881 -0.103570 C 9.088382 13.733509 9.654887 -0.131906 C 7.576329 15.323159 8.672562 -0.130199 C 18.250405 15.863834 10.020305 -0.113042 C 8.676172 15.619528 16.590486 -0.154916 C 9.201206 16.704081 17.262520 -0.108198 C 19.533961 17.870023 17.416003 -0.019481 C 18.262801 17.946107 16.847224 -0.121439 C 17.739647 16.866888 16.159789 -0.166950 C 18.443633 15.683338 16.049009 0.067407 C 17.834320 14.479867 15.420202 0.080922 C 18.575800 13.600027 14.641588 -0.155694 C 18.006193 12.444285 14.124262 -0.089390 C 16.661924 12.157811 14.385200 -0.005526 C 15.916019 13.038513 15.147538 -0.125765 C 16.489166 14.194656 15.663464 -0.159455 C 14.555369 12.536087 0.683934 0.574249 C 16.028610 10.908103 13.834447 0.551094 C 7.478992 10.869336 6.792267 0.651126 C 7.778835 9.624343 6.007528 -0.223713 C 6.925089 8.476347 5.933324 0.381930 C 7.383315 7.413476 5.060555 -0.200623 C 6.685851 6.208634 4.892897 0.152721 C 8.107209 5.548102 3.253239 0.440783 C 8.551061 7.522496 4.285791 0.319127 C 8.935299 9.638111 5.261990 0.037220 C 10.626970 8.768581 3.705812 -0.034891 C 10.428769 9.338011 2.328667 -0.467398 C 7.842864 3.307535 2.285440 -0.103056 C 7.502095 2.803029 0.904446 -0.131386 C 14.544320 10.897046 17.423003 -0.131572 C 9.400377 4.933354 1.269864 -0.113798 C 7.914320 4.689048 7.840045 -0.156191 C 7.389289 5.773601 8.512079 -0.108192 C 8.116837 6.939543 8.665562 -0.019668 C 9.387997 7.015627 8.096783 -0.122728 C 9.911147 5.936408 7.409348 -0.168587 C 9.207158 4.752858 7.298568 0.069070 C 9.816468 3.549387 6.669761 0.079747 C 9.074984 2.669547 5.891147 -0.153318 C 15.174755 16.870398 5.373821 -0.088081 C 16.519023 16.583924 5.634759 -0.007204 C 17.264931 17.464626 6.397097 -0.125608 C 11.161621 3.264176 6.913023 -0.159283 C 7.565262 8.109974 9.434375 0.572912 C 17.152334 15.334216 5.084006 0.554817 C 7.478993 15.417737 1.958174 0.650094 C 2.248673 1.306137 2.742913 -0.225207 C 1.394930 2.454133 2.817117 0.382655 C 12.913460 3.517004 3.689886 -0.201633 C 12.215999 4.721846 3.857544 0.153395 C 13.637360 5.382378 5.497202 0.443869 C 3.020907 3.407984 4.464650 0.319604 C 3.405139 1.292369 3.488451 0.038620 C 5.096814 2.161899 5.044629 -0.035752 C 10.428781 16.949062 6.421774 -0.469970 C 13.373022 7.622945 6.465001 -0.103570 C 13.032256 8.127451 7.845995 -0.131905 C 14.544309 6.537801 8.828320 -0.130198 C 3.870233 5.997126 7.480577 -0.113042 C 2.384166 6.241432 0.910396 -0.154916 C 12.919432 5.156879 0.238362 -0.108199 C 2.586677 3.990937 0.084879 -0.019481 C 3.857837 3.914853 0.653658 -0.121439 C 4.380991 4.994072 1.341093 -0.166950 C 3.677005 6.177622 1.451873 0.067406 C 4.286318 7.381093 2.080680 0.080922 C 3.544838 8.260933 2.859294 -0.155695 C 4.114445 9.416675 3.376620 -0.089389 C 5.458714 9.703149 3.115682 -0.005526 C 6.204619 8.822447 2.353344 -0.125765 C 5.631472 7.666304 1.837418 -0.159455 C 7.565269 9.324873 16.816948 0.574246 C 6.092028 10.952857 3.666435 0.551094 N 7.935779 12.392871 -0.012951 -0.134859 N 13.783488 17.176062 15.257094 -0.088127 N 15.094905 16.593801 13.459053 -0.383470 N 13.199722 15.252482 14.113761 -0.457683 N 12.776883 13.227422 13.049008 -0.001537 N 7.935788 13.894202 8.763392 -0.136246 N 8.253332 15.615378 10.994229 -0.090133 N 9.564754 16.197639 12.792270 -0.385308 N 18.729873 17.538958 12.137562 -0.458633 N 18.307041 19.564018 13.202315 -0.001649 N 8.654688 2.963722 0.012951 -0.134839 N 8.337150 4.684898 2.243788 -0.088128 N 7.025733 5.267159 4.041829 -0.383470 N 8.920916 6.608478 3.387121 -0.457683 N 9.343755 8.633538 4.451874 -0.001537 N 14.184850 7.966758 8.737490 -0.136257 N 13.867306 6.245582 6.506653 -0.090132 N 12.555884 5.663321 4.708612 -0.385307 N 3.390765 4.322002 5.363320 -0.458633 N 3.813597 2.296942 4.298567 -0.001649 O 14.077901 9.922886 11.029056 -0.578276 O 15.442743 11.077927 9.721915 -0.568106 O 16.306888 13.521394 10.994754 -0.491682 O 15.809282 13.707135 7.891498 -0.584052 O 13.755273 12.902935 7.641585 -0.532720 O 14.928878 6.895192 11.913725 -0.563927 O 5.520878 7.136831 13.355973 -0.534546 O 14.077902 7.511961 15.222267 -0.578293 O 15.442743 6.356920 16.529408 -0.566905 O 10.776747 19.270046 15.256569 -0.491379 O 4.748976 12.579938 0.858943 -0.584355 O 13.755268 13.384138 1.108856 -0.533766 O 14.928884 10.539655 14.337598 -0.562950 O 16.581181 10.298016 12.895350 -0.531837 O 8.042737 11.938074 6.471826 -0.578279 O 6.677895 10.783033 7.778967 -0.568106 O 5.813750 8.339566 6.506128 -0.491679 O 6.311356 8.153825 9.609384 -0.584055 O 8.365365 8.958025 9.859297 -0.532727 O 7.191760 14.965768 5.587157 -0.563927 O 16.599760 14.724129 4.144909 -0.534545 O 8.042736 14.348999 2.278615 -0.578292 O 6.677895 15.504040 0.971474 -0.566904 O 11.343891 2.590914 2.244313 -0.491378 O 17.371662 9.281022 16.641939 -0.584353 O 8.365370 8.476822 16.392026 -0.533764 O 7.191754 11.321305 3.163284 -0.562950 O 5.539457 11.562944 4.605532 -0.531838 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 Cd 4.900946 9.357496 8.308719 0.993687 147.834886 0.37871382E+04 0.13900340E+06 21.102304 18.969950 0.976117 2.038090 0.997264 74.987757 197.058970 0.468316 0.356330 -1.217583 0.082107 0.075244 0.010617 0.111875 -0.077308 0.080499 -0.033820 -0.128196 0.158124 -0.145835 0.010936 0.134899 23.558735 20.865512 -0.205801 -5.300470 26.114293 7.136233 23.696399 0.026571 2 Cd 10.431082 1.572984 0.441722 0.993431 147.869582 0.37885487E+04 0.13906818E+06 21.106134 18.974132 0.973795 2.037430 0.997236 74.993641 197.083939 0.468241 0.356354 -1.217562 0.082417 -0.075051 -0.010974 0.112007 0.077590 -0.081025 -0.033882 -0.128268 0.159998 -0.146523 0.010989 0.135534 23.562502 20.866982 0.210493 5.301769 26.114810 7.137432 23.705713 0.026551 3 Cd 6.159392 12.503464 9.192163 0.993692 147.835237 0.37871491E+04 0.13900390E+06 21.102334 18.969974 0.976121 2.038090 0.997264 74.987862 197.059310 0.468316 0.356330 -1.217583 -0.082111 -0.075246 -0.010618 0.111879 -0.077308 0.080498 -0.033819 -0.128196 0.158123 -0.145834 0.010937 0.134898 23.558773 20.865528 -0.205826 -5.300488 26.114330 7.136263 23.696461 0.026575 4 Cd 11.689556 20.287976 17.059160 0.993434 147.869232 0.37885367E+04 0.13906761E+06 21.106084 18.974087 0.973808 2.037434 0.997236 74.993613 197.083699 0.468242 0.356354 -1.217563 -0.082422 0.075053 0.010975 0.112012 0.077590 -0.081023 -0.033882 -0.128271 0.159996 -0.146523 0.010990 0.135533 23.562445 20.866954 0.210462 5.301753 26.114749 7.137398 23.705632 0.026556 5 Cd 14.582583 8.717424 13.125662 1.034492 140.618295 0.34361635E+04 0.12346073E+06 20.742167 18.218065 0.870569 2.006518 0.999299 74.379017 195.287020 0.470640 0.362211 -1.208986 -0.001115 -0.000222 -0.000230 0.001160 -0.000497 0.000421 0.029183 0.219951 0.138180 -0.137643 0.050693 0.086950 23.959592 12.042709 0.000023 0.000092 40.004528 0.855706 19.831538 0.000432 6 Cd 7.538055 13.143537 4.375221 1.034498 140.617995 0.34361538E+04 0.12346028E+06 20.742126 18.218029 0.870577 2.006520 0.999299 74.378992 195.286817 0.470641 0.362211 -1.208986 0.001113 0.000223 0.000230 0.001158 -0.000497 0.000422 0.029183 0.219950 0.138183 -0.137643 0.050694 0.086949 23.959544 12.042684 0.000009 0.000088 40.004442 0.855708 19.831506 0.000435 7 H 16.187882 15.793953 12.080859 0.092432 0.956634 0.67262812E+01 0.64267729E+02 1.697968 1.585510 -1.184180 2.317880 0.994627 3.758725 10.946983 0.457398 1.401504 -0.681829 0.037694 0.006576 -0.022534 0.044406 0.002665 -0.006613 -0.002449 0.007677 -0.008369 -0.006709 -0.003251 0.009960 1.757199 2.109804 0.159291 -0.529630 1.403120 -0.074776 1.758674 0.000145 8 H 12.645263 11.467334 12.182364 0.118577 1.123053 0.85058869E+01 0.83987335E+02 1.723033 1.659047 -1.126812 2.352863 0.997052 3.375644 9.186116 0.511190 1.213470 -0.725315 -0.026361 -0.039966 -0.006806 0.048358 0.015392 -0.001391 0.001658 0.005535 -0.004083 -0.015294 -0.001025 0.016319 1.729903 1.710359 0.255948 -0.048339 2.020622 0.150107 1.458730 -0.000048 9 H 11.074705 13.964788 13.869449 0.096787 1.078442 0.82487572E+01 0.82192931E+02 1.766478 1.694649 -1.276798 2.251211 0.993785 3.936107 11.366133 0.470823 1.305576 -0.700324 -0.016380 0.029445 0.015597 0.037129 -0.005782 -0.014717 0.002249 -0.006128 0.000957 -0.016708 0.000925 0.015783 1.798278 1.867469 -0.435156 -0.014257 2.066492 -0.053540 1.460873 0.000021 10 H 10.894420 12.516775 13.295420 0.106032 0.997630 0.74275747E+01 0.70236296E+02 1.546101 1.511672 -0.565653 2.604636 0.999954 3.121173 8.061885 0.561426 1.153717 -0.741431 -0.027682 -0.028238 -0.008745 0.040499 0.010780 0.000665 0.004499 0.009507 0.003283 -0.013164 0.001067 0.012097 1.545952 1.713291 0.189788 0.203073 1.439494 0.137055 1.485072 0.000008 11 H 10.842438 12.449530 15.614287 0.166712 0.871490 0.59946726E+01 0.54699208E+02 1.512927 1.432815 -0.718728 2.558521 0.999989 3.093377 8.321222 0.522691 1.284239 -0.709027 -0.017076 -0.001546 0.003654 0.017531 0.000511 -0.001673 -0.001000 0.008492 -0.000465 -0.004405 -0.000545 0.004950 1.556654 1.976532 0.046672 -0.423892 1.193894 -0.101366 1.499537 -0.000016 12 H 12.092251 11.653667 15.105011 0.160276 0.945276 0.69557818E+01 0.65497195E+02 1.566448 1.521577 -0.728794 2.549507 0.999962 3.111436 8.345109 0.521142 1.248169 -0.718191 0.006875 -0.016778 -0.006835 0.019377 -0.003854 0.001587 0.000788 -0.012558 0.000286 -0.007800 0.000465 0.007335 1.573515 1.499854 -0.353639 -0.007488 1.863518 -0.066022 1.357172 0.000022 13 H 12.267006 13.102566 15.677290 0.147335 0.934008 0.71399112E+01 0.68224089E+02 1.586348 1.566680 -0.983230 2.412464 0.998826 3.397726 9.427120 0.497236 1.289136 -0.706646 0.008681 0.010674 0.001968 0.013898 0.002307 0.005060 0.003901 0.006158 0.005457 -0.005956 -0.002634 0.008591 1.571334 1.632288 0.215457 0.207119 1.511981 0.124110 1.569734 0.000109 14 H 15.067479 18.595957 14.653488 0.110309 1.038846 0.77144879E+01 0.75621053E+02 1.736290 1.651241 -1.119742 2.333723 0.995636 3.740452 10.725992 0.471439 1.325395 -0.697434 0.029741 0.007463 -0.013339 0.033439 0.011003 0.000571 -0.006939 0.011329 -0.027946 -0.014963 -0.002457 0.017421 1.776774 2.128513 0.035521 -0.459050 1.422066 -0.019481 1.779744 0.002330 15 H 13.600884 19.125239 14.821497 0.104167 1.037956 0.80548433E+01 0.79761517E+02 1.739130 1.692097 -0.971294 2.408335 0.996291 3.699622 10.639819 0.464029 1.332983 -0.696899 -0.022531 0.019917 -0.013967 0.033157 0.002651 0.007256 -0.003946 -0.009449 -0.019942 -0.012823 0.003690 0.009132 1.757160 1.935092 -0.387800 0.258023 1.705592 -0.230007 1.630796 0.000284 16 H 14.867290 19.996034 16.548834 0.126846 1.022253 0.74703970E+01 0.71129765E+02 1.612247 1.547877 -0.654872 2.576807 0.999901 3.117075 8.224333 0.534857 1.202709 -0.729771 0.008454 0.034683 0.001588 0.035734 0.004197 -0.003148 0.001395 -0.013344 0.005237 -0.009767 0.002710 0.007057 1.632756 1.406051 0.196074 -0.015916 2.154176 0.060542 1.338042 -0.000318 17 H 15.374957 18.562604 16.947854 0.115798 0.975038 0.72345334E+01 0.69386572E+02 1.642919 1.583431 -0.753653 2.519869 0.999013 3.436541 9.566313 0.491385 1.299628 -0.704906 0.024637 -0.015169 0.014541 0.032381 -0.002934 0.000164 -0.002721 0.008823 0.012249 -0.007889 0.002796 0.005093 1.667458 2.058269 -0.330855 0.196103 1.510825 -0.132961 1.433281 0.010349 18 H 8.330630 10.461680 0.423521 0.104795 0.963067 0.72631693E+01 0.70012215E+02 1.647423 1.600902 -0.867855 2.456502 0.997260 3.596743 10.170743 0.480202 1.323228 -0.698914 0.022016 -0.013372 0.012026 0.028428 -0.000386 0.005494 0.000508 -0.006121 -0.021097 -0.009960 0.003357 0.006604 1.671637 1.865074 -0.300459 0.236415 1.519081 -0.256467 1.630757 0.009088 19 H 6.835278 10.855808 0.694785 0.121628 0.970365 0.69730147E+01 0.67697486E+02 1.758031 1.643811 -1.484857 2.174180 0.991696 3.988808 11.979464 0.434150 1.453164 -0.671000 -0.025703 0.000662 0.024081 0.035228 0.004391 -0.007615 0.005168 0.000662 0.000986 -0.011516 0.003590 0.007926 1.835431 2.013859 0.085298 -0.533560 1.417130 -0.147607 2.075303 0.000664 20 H 11.900915 17.353024 15.932803 0.102322 0.978596 0.73186101E+01 0.71641047E+02 1.741594 1.662734 -1.259432 2.263192 0.992850 4.020534 11.973236 0.441697 1.416603 -0.677891 -0.027282 0.013964 -0.007852 0.031638 0.001547 0.000415 -0.001801 0.014833 0.012872 -0.009957 0.004473 0.005484 1.798500 2.257603 -0.396205 0.253121 1.567213 -0.144583 1.570684 0.000239 21 H 12.557895 15.973269 16.298571 0.115430 0.970428 0.74541582E+01 0.72162635E+02 1.642403 1.614069 -0.885892 2.452729 0.998151 3.523849 9.914801 0.482743 1.310620 -0.702126 -0.007529 -0.032710 0.009440 0.034868 0.003074 -0.004674 -0.011482 -0.002394 -0.022884 -0.014783 0.000735 0.014048 1.636521 1.427016 0.061884 -0.064968 1.985582 -0.041435 1.496967 0.001913 22 H 14.710227 17.947093 9.754992 0.109788 0.916743 0.68304640E+01 0.65165637E+02 1.616662 1.575469 -1.004974 2.400752 0.997313 3.607086 10.316040 0.471126 1.362702 -0.690307 0.021862 0.027950 0.002183 0.035551 0.006334 -0.004442 0.007124 0.005337 -0.034080 -0.016090 0.003534 0.012556 1.612071 1.598818 0.278921 -0.014128 1.832522 0.018100 1.404873 0.000041 23 H 15.589518 16.140391 8.633185 0.109103 0.918786 0.66173272E+01 0.63172648E+02 1.668500 1.586020 -1.282837 2.270778 0.993158 3.820797 11.240886 0.450084 1.425496 -0.676754 0.033032 0.002521 -0.013239 0.035676 0.005729 -0.003654 0.005557 0.013538 -0.024240 -0.013185 0.000154 0.013031 1.708356 2.184180 -0.004434 -0.328123 1.398108 -0.049038 1.542779 -0.000046 24 H 12.233821 14.063346 9.320970 0.108928 1.105778 0.84403648E+01 0.84109212E+02 1.766797 1.700007 -1.215456 2.297341 0.995662 3.658444 10.371354 0.478688 1.284019 -0.707234 -0.018666 -0.032468 -0.004343 0.037702 0.010658 -0.006437 0.000805 -0.003736 -0.030391 -0.014099 -0.002279 0.016378 1.768713 1.867586 0.318950 -0.004204 2.008369 0.074859 1.430185 0.000512 25 H 11.370014 15.854060 10.486528 0.101719 0.996768 0.72366594E+01 0.70577102E+02 1.750901 1.649314 -1.313759 2.245043 0.992938 3.950479 11.708901 0.445534 1.409613 -0.679332 -0.028658 -0.005167 0.015794 0.033128 0.005157 -0.007082 0.003466 -0.003633 -0.037598 -0.016161 0.004343 0.011819 1.798031 2.349760 0.063655 -0.403161 1.499657 -0.012988 1.544676 0.000131 26 H 13.938220 19.003889 11.788594 0.106116 0.932952 0.66839010E+01 0.63502487E+02 1.642151 1.560903 -1.026411 2.387065 0.996542 3.656793 10.479508 0.471620 1.366952 -0.688901 0.032791 -0.004575 0.007333 0.033911 0.000319 0.005148 0.010557 0.009919 -0.026785 -0.016728 0.004819 0.011909 1.677654 2.207180 -0.221865 0.191736 1.394125 -0.034004 1.431657 0.000051 27 H 7.454658 5.573195 12.644387 0.123687 1.049770 0.78973981E+01 0.76644380E+02 1.660655 1.612071 -0.875780 2.470564 0.999350 3.266039 8.848713 0.511440 1.234001 -0.721347 0.022321 0.028537 0.019527 0.041157 0.005189 0.010048 0.006057 0.006340 -0.025399 -0.014108 -0.001840 0.015948 1.650122 1.629015 0.164606 0.221764 1.692748 0.259049 1.628603 -0.000009 28 H 3.959601 4.579910 10.934551 0.106667 0.974736 0.72514286E+01 0.70461904E+02 1.703424 1.636066 -1.207131 2.302974 0.994299 3.776879 11.022225 0.455372 1.384233 -0.685285 -0.034592 0.007018 -0.007904 0.036170 -0.000433 0.007317 0.008585 0.013340 -0.013827 -0.014444 0.001623 0.012821 1.733519 2.186874 -0.179569 0.107029 1.513590 -0.102846 1.500093 0.000019 29 H 10.445375 18.010604 10.078758 0.108459 0.959714 0.71727424E+01 0.68836636E+02 1.628074 1.584278 -0.960394 2.418080 0.998195 3.530435 9.919927 0.486366 1.312227 -0.701266 -0.021711 -0.020054 -0.017852 0.034528 -0.001486 0.008694 0.009650 0.011424 -0.025529 -0.017617 0.003800 0.013817 1.625982 1.650180 0.223651 0.189323 1.682673 0.213017 1.545094 0.000100 30 H 10.657735 16.997487 14.170464 0.092631 0.956360 0.67251693E+01 0.64274884E+02 1.699868 1.587074 -1.197299 2.312852 0.994500 3.762698 10.971460 0.456295 1.404502 -0.681248 0.037569 -0.006713 0.022584 0.044345 -0.002562 0.006614 -0.002396 0.007795 -0.008319 -0.006691 -0.003245 0.009935 1.759276 2.112697 -0.159617 0.530737 1.404447 -0.074920 1.760684 0.000146 31 H 12.645259 5.967513 14.068959 0.118620 1.126349 0.85374325E+01 0.84383665E+02 1.726932 1.662515 -1.129425 2.351670 0.997003 3.380378 9.206049 0.510434 1.214047 -0.725171 -0.026471 0.039922 0.006824 0.048385 -0.015404 0.001534 0.001702 0.005637 -0.003831 -0.015393 -0.000906 0.016299 1.733880 1.714179 -0.257119 0.048428 2.025955 0.150717 1.461507 -0.000046 32 H 16.604859 18.826652 12.381874 0.097493 1.075641 0.82290199E+01 0.82023552E+02 1.770441 1.698217 -1.366072 2.212880 0.992773 3.942792 11.422038 0.467569 1.314224 -0.698518 -0.016143 -0.028744 -0.015429 0.036399 0.005638 0.014521 0.002331 -0.006174 0.000491 -0.016501 0.000941 0.015560 1.802425 1.872096 0.436873 0.014367 2.071422 -0.053789 1.463758 0.000021 33 H 10.894411 4.918072 12.955903 0.105624 0.998795 0.74348221E+01 0.70290651E+02 1.543903 1.509585 -0.572486 2.601085 0.999954 3.123201 8.054580 0.563642 1.149412 -0.742455 -0.027577 0.028515 0.008896 0.040654 -0.010742 -0.000815 0.004548 0.009741 0.003440 -0.013189 0.001028 0.012162 1.543718 1.710490 -0.189435 -0.202615 1.437692 0.136909 1.482971 0.000010 34 H 10.842426 4.985317 10.637036 0.167825 0.866388 0.59532139E+01 0.54238693E+02 1.508650 1.429224 -0.719019 2.559673 0.999989 3.084791 8.297811 0.522478 1.286710 -0.708530 -0.016879 0.001457 -0.003742 0.017350 -0.000481 0.001427 -0.001033 0.008500 0.000400 -0.004548 -0.000155 0.004702 1.552011 1.969340 -0.046511 0.421455 1.191339 -0.100970 1.495355 -0.000016 35 H 12.092241 5.781180 11.146312 0.161427 0.940640 0.69145047E+01 0.65019699E+02 1.562269 1.517867 -0.732550 2.548940 0.999962 3.103708 8.322040 0.521296 1.249504 -0.717910 0.006892 0.016252 0.006821 0.018924 0.003852 -0.001695 0.000821 -0.012488 -0.000036 -0.007774 0.000417 0.007358 1.569214 1.495871 0.351595 0.007376 1.857630 -0.065825 1.354141 0.000021 36 H 12.266992 4.332281 10.574033 0.147638 0.932828 0.71302435E+01 0.68114414E+02 1.585553 1.566112 -0.984030 2.412585 0.998840 3.396385 9.424814 0.497048 1.289949 -0.706475 0.008361 -0.010810 -0.002355 0.013868 -0.002344 -0.004923 0.003812 0.006382 0.005169 -0.005949 -0.002515 0.008464 1.570505 1.631268 -0.214705 -0.206630 1.511069 0.123626 1.569178 0.000109 37 H 9.537322 14.195483 11.597835 0.111075 1.037277 0.77045851E+01 0.75553606E+02 1.739862 1.654383 -1.138429 2.326751 0.995589 3.744846 10.765753 0.468863 1.332153 -0.696051 0.029445 -0.007414 0.013257 0.033132 -0.010939 -0.000690 -0.007010 0.010826 -0.028544 -0.015061 -0.002284 0.017345 1.780566 2.133491 -0.035707 0.460642 1.424712 -0.019512 1.783495 0.002325 38 H 8.070725 13.666201 11.429826 0.103740 1.038238 0.80572225E+01 0.79785591E+02 1.739025 1.692004 -0.971878 2.408105 0.996300 3.699848 10.638161 0.464214 1.332443 -0.697017 -0.022799 -0.020202 0.014321 0.033661 -0.002706 -0.007063 -0.003704 -0.009641 -0.019512 -0.012538 0.003445 0.009094 1.757049 1.935061 0.387796 -0.257874 1.705505 -0.229899 1.630581 0.000283 39 H 9.337127 12.795406 9.702489 0.127044 1.019576 0.74465187E+01 0.70851624E+02 1.610219 1.546080 -0.654695 2.577667 0.999902 3.112654 8.211977 0.534771 1.203765 -0.729549 0.008606 -0.034559 -0.001485 0.035646 -0.004083 0.003173 0.001394 -0.013162 0.004894 -0.009610 0.002633 0.006977 1.630648 1.404521 -0.195785 0.015872 2.150773 0.060498 1.336650 -0.000319 40 H 9.844796 14.228836 9.303469 0.116885 0.971120 0.71973671E+01 0.68935944E+02 1.638055 1.579018 -0.750477 2.521556 0.999029 3.427893 9.533318 0.492268 1.299068 -0.705037 0.024184 0.014775 -0.014356 0.031769 0.003135 -0.000304 -0.002739 0.008795 0.011878 -0.007919 0.002737 0.005182 1.662408 2.051216 0.329187 -0.195171 1.506552 -0.132361 1.429456 0.010340 41 H 8.330642 15.825393 8.326920 0.105288 0.960359 0.72354477E+01 0.69667972E+02 1.643539 1.597223 -0.864298 2.458525 0.997355 3.588266 10.136234 0.481106 1.322200 -0.699154 0.021606 0.013068 -0.012173 0.028032 0.000565 -0.005651 0.000562 -0.005890 -0.021299 -0.010121 0.003573 0.006549 1.667641 1.860844 0.299634 -0.235640 1.515540 -0.255430 1.626540 0.009083 42 H 17.895589 15.431265 8.055656 0.120703 0.973860 0.70042353E+01 0.68081645E+02 1.762515 1.647649 -1.491272 2.170885 0.991573 3.999624 12.022026 0.433547 1.453450 -0.670917 -0.026027 -0.000462 -0.024182 0.035530 -0.004477 0.007558 0.005287 0.000521 0.001103 -0.011608 0.003747 0.007860 1.840311 2.019241 -0.085847 0.536003 1.420218 -0.148336 2.081473 0.000671 43 H 17.431058 15.438416 10.318520 0.102032 0.981561 0.73468193E+01 0.71996810E+02 1.745893 1.666493 -1.338653 2.227619 0.991991 4.030231 12.014438 0.440913 1.417551 -0.677680 -0.027357 -0.014256 0.007978 0.031863 -0.001740 -0.000370 -0.001847 0.014654 0.012935 -0.009934 0.004532 0.005402 1.803116 2.264257 0.398188 -0.254209 1.570921 -0.145223 1.574170 0.000240 44 H 18.088041 16.818171 9.952752 0.115747 0.972420 0.74740469E+01 0.72409337E+02 1.645013 1.616458 -0.879931 2.455099 0.998207 3.528609 9.934574 0.482240 1.311004 -0.702017 -0.007347 0.032589 -0.009406 0.034706 -0.003187 0.004531 -0.011452 -0.002488 -0.022914 -0.014703 0.000643 0.014060 1.639127 1.428786 -0.061963 0.065181 1.989600 -0.041679 1.498996 0.001910 45 H 9.180078 14.844347 16.496331 0.109093 0.918689 0.68432220E+01 0.65275078E+02 1.614467 1.573341 -0.997451 2.402922 0.997434 3.602840 10.280922 0.473372 1.356490 -0.691548 0.021913 -0.027989 -0.002189 0.035614 -0.006466 0.004428 0.007232 0.005310 -0.034667 -0.016314 0.003539 0.012774 1.609902 1.596664 -0.278577 0.014061 1.830024 0.018101 1.403018 0.000042 46 H 4.529204 10.146682 0.117256 0.108327 0.919423 0.66224598E+01 0.63225335E+02 1.668408 1.585971 -1.278875 2.272188 0.993258 3.820980 11.236778 0.450434 1.424304 -0.676987 0.033240 -0.002390 0.013776 0.036061 -0.005734 0.003548 0.005682 0.013844 -0.024836 -0.013381 0.000149 0.013232 1.708268 2.183865 0.004368 0.328014 1.398181 -0.049059 1.542758 -0.000046 47 H 17.763982 18.728094 16.930353 0.107991 1.108947 0.84695893E+01 0.84465938E+02 1.769364 1.702283 -1.215409 2.296729 0.995615 3.664081 10.388365 0.478690 1.283018 -0.707435 -0.019054 0.032588 0.004386 0.038004 -0.010739 0.006577 0.000934 -0.003693 -0.030460 -0.014302 -0.002164 0.016467 1.771314 1.870433 -0.319958 0.004156 2.011703 0.075071 1.431806 0.000511 48 H 16.900170 16.937380 15.764795 0.101264 0.999896 0.72656515E+01 0.70945290E+02 1.755749 1.653479 -1.324170 2.240375 0.992755 3.961444 11.756362 0.444532 1.411089 -0.679015 -0.028708 0.004841 -0.015935 0.033189 -0.005371 0.006982 0.003398 -0.003760 -0.037494 -0.016082 0.004060 0.012023 1.803184 2.357779 -0.063980 0.405211 1.503202 -0.013060 1.548571 0.000132 49 H 8.408067 13.787551 14.462729 0.107538 0.931718 0.66759127E+01 0.63434914E+02 1.643526 1.562161 -1.036072 2.383638 0.996420 3.659127 10.501631 0.470236 1.370794 -0.688122 0.032238 0.004639 -0.007060 0.033327 -0.000331 -0.005184 0.010608 0.009871 -0.026952 -0.016804 0.004848 0.011956 1.679099 2.209183 0.222081 -0.191971 1.395295 -0.034041 1.432819 0.000052 50 H 7.454666 11.861652 13.606936 0.124298 1.048758 0.78883203E+01 0.76537226E+02 1.659817 1.611323 -0.873458 2.471476 0.999331 3.264531 8.844642 0.511453 1.234276 -0.721279 0.022108 -0.028398 -0.019609 0.040984 -0.005396 -0.009970 0.005817 0.006715 -0.025279 -0.013879 -0.002139 0.016018 1.649291 1.628234 -0.164380 -0.221496 1.691883 0.258752 1.627756 -0.000011 51 H 15.019914 12.854937 15.316772 0.105986 0.977038 0.72753129E+01 0.70770773E+02 1.707869 1.640141 -1.218373 2.298170 0.994075 3.786196 11.064934 0.454111 1.386571 -0.684815 -0.034826 -0.007182 0.008007 0.036449 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3.375644 9.186106 0.511192 1.213467 -0.725316 0.026361 0.039966 0.006806 0.048358 0.015392 -0.001391 0.001658 0.005535 -0.004084 -0.015295 -0.001025 0.016320 1.729900 1.710356 0.255947 -0.048339 2.020618 0.150107 1.458728 -0.000046 55 H 11.045933 7.896172 3.631433 0.096788 1.078440 0.82487389E+01 0.82192710E+02 1.766476 1.694647 -1.276798 2.251212 0.993785 3.936103 11.366121 0.470823 1.305576 -0.700324 0.016380 -0.029445 -0.015597 0.037129 -0.005782 -0.014717 0.002249 -0.006128 0.000957 -0.016708 0.000924 0.015783 1.798276 1.867467 -0.435155 -0.014256 2.066490 -0.053540 1.460872 0.000021 56 H 11.226218 9.344185 4.205462 0.106033 0.997628 0.74275526E+01 0.70236022E+02 1.546098 1.511668 -0.565653 2.604637 0.999954 3.121169 8.061866 0.561427 1.153715 -0.741431 0.027682 0.028238 0.008745 0.040499 0.010780 0.000665 0.004499 0.009507 0.003282 -0.013164 0.001067 0.012097 1.545949 1.713286 0.189788 0.203072 1.439491 0.137054 1.485068 0.000010 57 H 11.278200 9.411430 1.886595 0.166714 0.871488 0.59946622E+01 0.54699097E+02 1.512926 1.432814 -0.718729 2.558520 0.999989 3.093375 8.321219 0.522690 1.284240 -0.709027 0.017076 0.001546 -0.003654 0.017531 0.000511 -0.001672 -0.001000 0.008492 -0.000465 -0.004405 -0.000545 0.004950 1.556653 1.976530 0.046672 -0.423892 1.193894 -0.101366 1.499536 -0.000017 58 H 10.028387 10.207293 2.395871 0.160279 0.945275 0.69557748E+01 0.65497108E+02 1.566446 1.521575 -0.728794 2.549507 0.999962 3.111435 8.345103 0.521143 1.248167 -0.718191 -0.006875 0.016777 0.006835 0.019377 -0.003854 0.001587 0.000788 -0.012558 0.000286 -0.007800 0.000465 0.007335 1.573512 1.499852 -0.353638 -0.007488 1.863515 -0.066022 1.357171 0.000022 59 H 9.853632 8.758394 1.823592 0.147337 0.934005 0.71398813E+01 0.68223747E+02 1.586346 1.566678 -0.983229 2.412465 0.998826 3.397720 9.427106 0.497235 1.289138 -0.706645 -0.008681 -0.010674 -0.001968 0.013898 0.002307 0.005060 0.003901 0.006158 0.005457 -0.005957 -0.002634 0.008591 1.571332 1.632286 0.215456 0.207118 1.511979 0.124110 1.569732 0.000109 60 H 7.053159 3.265003 2.847394 0.110310 1.038844 0.77144719E+01 0.75620862E+02 1.736288 1.651240 -1.119741 2.333724 0.995636 3.740448 10.725980 0.471439 1.325395 -0.697434 -0.029741 -0.007463 0.013339 0.033439 0.011003 0.000571 -0.006939 0.011329 -0.027945 -0.014963 -0.002457 0.017421 1.776773 2.128511 0.035520 -0.459050 1.422065 -0.019481 1.779742 0.002329 61 H 8.519754 2.735721 2.679385 0.104167 1.037958 0.80548597E+01 0.79761716E+02 1.739131 1.692098 -0.971294 2.408335 0.996291 3.699625 10.639828 0.464029 1.332983 -0.696899 0.022531 -0.019917 0.013967 0.033157 0.002651 0.007256 -0.003946 -0.009449 -0.019942 -0.012822 0.003690 0.009132 1.757162 1.935093 -0.387801 0.258024 1.705594 -0.230007 1.630798 0.000282 62 H 7.253348 1.864926 0.952048 0.126846 1.022249 0.74703559E+01 0.71129274E+02 1.612243 1.547873 -0.654873 2.576808 0.999901 3.117066 8.224303 0.534858 1.202710 -0.729771 -0.008455 -0.034683 -0.001588 0.035734 0.004197 -0.003148 0.001395 -0.013343 0.005236 -0.009767 0.002710 0.007057 1.632752 1.406048 0.196073 -0.015916 2.154169 0.060542 1.338039 -0.000322 63 H 6.745681 3.298356 0.553028 0.115797 0.975033 0.72344862E+01 0.69386002E+02 1.642913 1.583426 -0.753652 2.519871 0.999014 3.436528 9.566267 0.491386 1.299629 -0.704906 -0.024638 0.015169 -0.014541 0.032381 -0.002934 0.000164 -0.002721 0.008823 0.012249 -0.007889 0.002796 0.005094 1.667453 2.058261 -0.330853 0.196102 1.510821 -0.132960 1.433277 0.010348 64 H 13.790008 11.399280 17.077361 0.104795 0.963062 0.72631193E+01 0.70011617E+02 1.647418 1.600897 -0.867855 2.456504 0.997260 3.596731 10.170703 0.480202 1.323229 -0.698913 -0.022016 0.013373 -0.012027 0.028428 -0.000386 0.005494 0.000508 -0.006121 -0.021097 -0.009961 0.003357 0.006604 1.671632 1.865067 -0.300457 0.236413 1.519076 -0.256466 1.630752 0.009087 65 H 15.285360 11.005152 16.806097 0.121628 0.970361 0.69729833E+01 0.67697116E+02 1.758028 1.643809 -1.484860 2.174180 0.991696 3.988801 11.979444 0.434149 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0.65165615E+02 1.616661 1.575468 -1.004972 2.400753 0.997313 3.607085 10.316033 0.471126 1.362701 -0.690307 -0.021862 -0.027950 -0.002183 0.035551 0.006334 -0.004442 0.007124 0.005337 -0.034080 -0.016090 0.003534 0.012556 1.612070 1.598817 0.278921 -0.014128 1.832521 0.018100 1.404872 0.000041 69 H 6.531120 5.720569 8.867697 0.109104 0.918785 0.66173176E+01 0.63172535E+02 1.668498 1.586019 -1.282837 2.270778 0.993158 3.820794 11.240876 0.450084 1.425496 -0.676754 -0.033032 -0.002521 0.013240 0.035676 0.005729 -0.003655 0.005557 0.013538 -0.024240 -0.013185 0.000154 0.013031 1.708354 2.184179 -0.004434 -0.328122 1.398107 -0.049038 1.542778 -0.000047 70 H 9.886817 7.797614 8.179912 0.108931 1.105784 0.84404194E+01 0.84109877E+02 1.766800 1.700010 -1.215463 2.297337 0.995662 3.658455 10.371386 0.478688 1.284015 -0.707235 0.018666 0.032467 0.004343 0.037702 0.010658 -0.006437 0.000805 -0.003736 -0.030391 -0.014099 -0.002279 0.016378 1.768716 1.867590 0.318950 -0.004204 2.008372 0.074859 1.430187 0.000510 71 H 10.750624 6.006900 7.014354 0.101720 0.996769 0.72366666E+01 0.70577188E+02 1.750901 1.649314 -1.313758 2.245043 0.992938 3.950481 11.708907 0.445534 1.409612 -0.679332 0.028658 0.005167 -0.015794 0.033128 0.005157 -0.007082 0.003466 -0.003633 -0.037598 -0.016161 0.004343 0.011819 1.798031 2.349760 0.063655 -0.403161 1.499657 -0.012988 1.544676 0.000131 72 H 8.182418 2.857071 5.712288 0.106117 0.932952 0.66839015E+01 0.63502487E+02 1.642151 1.560903 -1.026409 2.387066 0.996542 3.656792 10.479502 0.471620 1.366951 -0.688901 -0.032791 0.004575 -0.007333 0.033911 0.000319 0.005148 0.010557 0.009919 -0.026785 -0.016728 0.004819 0.011909 1.677653 2.207179 -0.221865 0.191736 1.394124 -0.034004 1.431657 0.000051 73 H 14.665980 16.287765 4.856495 0.123687 1.049769 0.78973954E+01 0.76644345E+02 1.660654 1.612070 -0.875778 2.470565 0.999350 3.266038 8.848709 0.511440 1.234001 -0.721347 -0.022322 -0.028537 -0.019526 0.041157 0.005189 0.010048 0.006057 0.006340 -0.025399 -0.014108 -0.001840 0.015948 1.650121 1.629015 0.164607 0.221764 1.692747 0.259049 1.628602 -0.000011 74 H 18.161037 17.281050 6.566331 0.106668 0.974735 0.72514126E+01 0.70461709E+02 1.703422 1.636064 -1.207128 2.302975 0.994299 3.776874 11.022207 0.455372 1.384233 -0.685285 0.034592 -0.007018 0.007904 0.036170 -0.000433 0.007317 0.008585 0.013340 -0.013827 -0.014444 0.001623 0.012821 1.733517 2.186872 -0.179569 0.107029 1.513589 -0.102846 1.500092 0.000019 75 H 11.675263 3.850356 7.422124 0.108461 0.959711 0.71727166E+01 0.68836326E+02 1.628070 1.584275 -0.960389 2.418083 0.998195 3.530428 9.919903 0.486366 1.312226 -0.701266 0.021711 0.020053 0.017853 0.034528 -0.001486 0.008694 0.009650 0.011424 -0.025529 -0.017617 0.003800 0.013817 1.625979 1.650176 0.223650 0.189323 1.682670 0.213017 1.545091 0.000100 76 H 11.462903 4.863473 3.330418 0.092631 0.956361 0.67251759E+01 0.64274964E+02 1.699869 1.587074 -1.197301 2.312852 0.994500 3.762700 10.971467 0.456295 1.404501 -0.681248 -0.037569 0.006713 -0.022584 0.044345 -0.002562 0.006614 -0.002396 0.007795 -0.008319 -0.006691 -0.003245 0.009935 1.759277 2.112698 -0.159617 0.530738 1.404448 -0.074920 1.760685 0.000145 77 H 9.475379 15.893447 3.431923 0.118623 1.126346 0.85373989E+01 0.84383211E+02 1.726924 1.662509 -1.129423 2.351670 0.997003 3.380372 9.206012 0.510437 1.214041 -0.725172 0.026471 -0.039922 -0.006824 0.048384 -0.015405 0.001534 0.001702 0.005637 -0.003831 -0.015393 -0.000906 0.016299 1.733872 1.714172 -0.257116 0.048427 2.025944 0.150716 1.461501 -0.000048 78 H 5.515779 3.034308 5.119008 0.097494 1.075641 0.82290254E+01 0.82023617E+02 1.770441 1.698217 -1.366073 2.212879 0.992773 3.942793 11.422040 0.467570 1.314223 -0.698518 0.016143 0.028744 0.015429 0.036398 0.005638 0.014521 0.002331 -0.006174 0.000491 -0.016501 0.000941 0.015560 1.802425 1.872096 0.436873 0.014367 2.071421 -0.053789 1.463758 0.000021 79 H 11.226227 16.942888 4.544979 0.105625 0.998794 0.74348076E+01 0.70290466E+02 1.543900 1.509582 -0.572485 2.601085 0.999954 3.123198 8.054565 0.563643 1.149410 -0.742455 0.027577 -0.028515 -0.008896 0.040654 -0.010742 -0.000815 0.004548 0.009741 0.003439 -0.013189 0.001028 0.012162 1.543715 1.710486 -0.189434 -0.202615 1.437690 0.136909 1.482969 0.000008 80 H 11.278212 16.875643 6.863846 0.167824 0.866387 0.59532015E+01 0.54238564E+02 1.508650 1.429224 -0.719021 2.559673 0.999989 3.084788 8.297808 0.522477 1.286713 -0.708529 0.016879 -0.001458 0.003743 0.017350 -0.000481 0.001427 -0.001033 0.008500 0.000400 -0.004548 -0.000155 0.004702 1.552012 1.969341 -0.046511 0.421456 1.191339 -0.100970 1.495355 -0.000016 81 H 10.028397 16.079780 6.354570 0.161425 0.940641 0.69145173E+01 0.65019838E+02 1.562270 1.517868 -0.732548 2.548940 0.999962 3.103710 8.322043 0.521296 1.249503 -0.717911 -0.006892 -0.016252 -0.006820 0.018924 0.003852 -0.001695 0.000821 -0.012488 -0.000036 -0.007774 0.000417 0.007358 1.569215 1.495872 0.351595 0.007376 1.857632 -0.065825 1.354142 0.000022 82 H 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19.270046 15.256569 -0.491379 37.323750 0.59232446E+03 0.14607516E+05 8.951643 7.649506 0.008353 2.071004 0.992258 27.282511 72.949246 0.670426 0.370458 -1.128592 -0.067403 0.012336 -0.028118 0.074068 0.008155 0.023139 -0.025894 0.078805 0.067653 -0.061467 0.011426 0.050041 9.750952 12.086412 -0.561077 4.720749 6.869262 0.452416 10.297182 0.006201 241 O 4.748976 12.579938 0.858943 -0.584355 35.392087 0.60615425E+03 0.14988677E+05 8.468153 7.624671 0.395984 2.176146 0.994570 28.058269 74.369362 0.688709 0.359658 -1.140490 -0.044173 0.000678 0.042873 0.061561 0.013526 -0.008852 -0.058841 0.128429 0.003043 -0.099572 0.029488 0.070083 8.828130 12.509461 1.888935 1.204948 7.131320 0.057090 6.843609 0.033633 242 O 13.755268 13.384138 1.108856 -0.533766 27.353884 0.43302784E+03 0.98561229E+04 7.004916 6.314769 0.625537 2.225198 0.999649 27.477882 70.152447 0.779265 0.345327 -1.150746 0.042405 -0.026232 -0.001609 0.049889 -0.052627 -0.015058 -0.045187 -0.008722 0.119108 -0.086882 0.019398 0.067484 7.202718 6.636580 -1.879892 -1.227876 8.841885 2.198345 6.129688 0.085066 243 O 14.928884 10.539655 14.337598 -0.562950 33.731925 0.58710640E+03 0.14406877E+05 8.238171 7.499424 0.362367 2.169285 0.994053 27.791809 73.458495 0.694837 0.359228 -1.140465 0.051512 -0.006483 0.014592 0.053930 0.026300 -0.009676 -0.035396 0.027972 -0.044608 -0.048094 -0.001737 0.049831 8.686107 8.287978 2.090044 -1.410401 9.480162 -0.033269 8.290182 0.001398 244 O 16.581181 10.298016 12.895350 -0.531837 30.739192 0.51375836E+03 0.12223083E+05 7.782994 7.052003 0.579427 2.239536 0.996390 27.456966 72.030926 0.709230 0.362992 -1.134728 0.015052 -0.017251 0.017182 0.028625 -0.075106 0.022116 0.005546 -0.043617 0.179619 -0.110740 0.044085 0.066655 8.321785 5.556149 -0.517308 -1.055819 9.390629 3.391370 10.018576 0.000081 245 O 8.042737 11.938074 6.471826 -0.578279 34.463356 0.53221024E+03 0.12759631E+05 8.363153 7.104450 0.487656 2.190107 0.998702 28.096695 73.715932 0.718360 0.355639 -1.141858 -0.010939 0.000035 0.036339 0.037950 0.018282 0.053555 -0.061994 0.013542 -0.126106 -0.104910 0.039721 0.065189 9.222772 5.793325 1.585102 -0.380674 14.373252 -0.597595 7.501738 0.017577 246 O 6.677895 10.783033 7.778967 -0.568106 44.133224 0.66827425E+03 0.17006791E+05 10.082631 8.121160 -0.198880 1.988082 0.992593 28.542945 77.851019 0.650318 0.370095 -1.127434 0.024465 0.010239 -0.022242 0.034613 -0.004230 -0.019830 -0.012316 0.073085 0.061677 -0.049819 0.006101 0.043718 11.661795 9.287635 -0.982851 -5.728946 10.471455 2.772758 15.226295 0.000340 247 O 5.813750 8.339566 6.506128 -0.491679 37.282501 0.59151632E+03 0.14581463E+05 8.942029 7.641900 0.013899 2.072937 0.992317 27.271115 72.884755 0.671127 0.370226 -1.128857 0.067310 0.012650 -0.027747 0.073895 -0.007721 -0.022266 -0.026228 0.078670 0.064836 -0.061075 0.012010 0.049064 9.739874 12.072900 0.561484 -4.713598 6.862688 0.451127 10.284035 0.006197 248 O 6.311356 8.153825 9.609384 -0.584055 35.335509 0.60482992E+03 0.14947031E+05 8.457200 7.614594 0.400477 2.177829 0.994549 28.035903 74.276225 0.689434 0.359494 -1.140675 0.043748 0.000664 0.042011 0.060657 -0.013796 0.008356 -0.058995 0.127757 0.004470 -0.099558 0.030058 0.069499 8.816689 12.494475 -1.886124 -1.203680 7.121583 0.057012 6.834008 0.033636 249 O 8.365365 8.958025 9.859297 -0.532727 27.329513 0.43252421E+03 0.98418204E+04 7.000704 6.311055 0.628334 2.226340 0.999621 27.463620 70.106492 0.779500 0.345322 -1.150746 -0.043212 -0.026958 -0.001652 0.050958 0.052949 0.015164 -0.045363 -0.008743 0.119438 -0.087330 0.019596 0.067734 7.198343 6.631955 1.878598 1.227070 8.836861 2.196823 6.126213 0.085063 250 O 7.191760 14.965768 5.587157 -0.563927 33.800316 0.58865921E+03 0.14455254E+05 8.251244 7.510890 0.356314 2.167065 0.994011 27.818929 73.568476 0.694055 0.359377 -1.140289 -0.050949 -0.007149 0.015183 0.053641 -0.025894 0.009540 -0.035212 0.028114 -0.045704 -0.047970 -0.001456 0.049426 8.700355 8.299571 -2.093465 1.412594 9.496865 -0.032630 8.304627 0.001401 251 O 16.599760 14.724129 4.144909 -0.534545 30.813514 0.51539564E+03 0.12271974E+05 7.795631 7.063325 0.575209 2.237620 0.996427 27.494865 72.163032 0.708637 0.363002 -1.134704 -0.016455 -0.018040 0.015144 0.028732 0.075196 -0.022984 0.004862 -0.043606 0.178224 -0.110673 0.043410 0.067263 8.335500 5.564542 0.517531 1.057646 9.406563 3.397378 10.035394 0.000083 252 O 8.042736 14.348999 2.278615 -0.578292 34.458039 0.53213068E+03 0.12757194E+05 8.361865 7.103721 0.486867 2.189790 0.998703 28.096412 73.712677 0.718430 0.355619 -1.141878 -0.010559 0.000311 -0.035496 0.037035 -0.017863 -0.054073 -0.062283 0.012414 -0.128373 -0.105588 0.039664 0.065924 9.221123 5.792461 -1.584322 0.380057 14.370544 -0.596615 7.500364 0.017554 253 O 6.677895 15.504040 0.971474 -0.566904 44.023637 0.66631898E+03 0.16942842E+05 10.062188 8.106397 -0.194149 1.990139 0.992650 28.506438 77.692359 0.651324 0.369832 -1.127752 0.025155 -0.010726 0.022818 0.035616 0.003585 0.020332 -0.012558 0.072927 0.063744 -0.050033 0.005660 0.044372 11.636064 9.269211 0.979538 5.715035 10.446364 2.763694 15.192619 0.000337 254 O 11.343891 2.590914 2.244313 -0.491378 37.323745 0.59232430E+03 0.14607511E+05 8.951642 7.649505 0.008353 2.071004 0.992258 27.282508 72.949235 0.670426 0.370457 -1.128592 0.067404 -0.012335 0.028117 0.074068 0.008156 0.023139 -0.025894 0.078805 0.067652 -0.061467 0.011425 0.050041 9.750951 12.086408 -0.561077 4.720747 6.869263 0.452418 10.297182 0.006198 255 O 17.371662 9.281022 16.641939 -0.584353 35.392014 0.60615280E+03 0.14988632E+05 8.468140 7.624661 0.395987 2.176148 0.994570 28.058241 74.369256 0.688709 0.359658 -1.140490 0.044173 -0.000678 -0.042873 0.061562 0.013526 -0.008852 -0.058841 0.128428 0.003044 -0.099571 0.029488 0.070083 8.828115 12.509433 1.888930 1.204947 7.131311 0.057090 6.843600 0.033634 256 O 8.365370 8.476822 16.392026 -0.533764 27.353820 0.43302655E+03 0.98560873E+04 7.004913 6.314767 0.625532 2.225198 0.999649 27.477804 70.152250 0.779264 0.345328 -1.150745 -0.042405 0.026232 0.001608 0.049889 -0.052626 -0.015056 -0.045186 -0.008720 0.119100 -0.086879 0.019398 0.067481 7.202714 6.636576 -1.879891 -1.227875 8.841882 2.198343 6.129685 0.085085 257 O 7.191754 11.321305 3.163284 -0.562950 33.731965 0.58710738E+03 0.14406908E+05 8.238179 7.499431 0.362367 2.169284 0.994053 27.791825 73.458556 0.694836 0.359228 -1.140465 -0.051513 0.006483 -0.014593 0.053931 0.026300 -0.009676 -0.035396 0.027970 -0.044606 -0.048094 -0.001737 0.049831 8.686115 8.287983 2.090046 -1.410403 9.480168 -0.033271 8.290194 0.001399 258 O 5.539457 11.562944 4.605532 -0.531838 30.739146 0.51375737E+03 0.12223053E+05 7.782986 7.051996 0.579429 2.239537 0.996390 27.456945 72.030847 0.709230 0.362992 -1.134728 -0.015054 0.017251 -0.017181 0.028625 -0.075105 0.022115 0.005546 -0.043616 0.179619 -0.110740 0.044085 0.066655 8.321776 5.556144 -0.517308 -1.055819 9.390616 3.391366 10.018567 0.000085 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.981319 The total net atomic charge of the unit cell is 0.000007 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= 17616 The rms potential error without charges in kcal/mol is= 9.92726 The rms potential error with partial charges in kcal/mol is= 1.43483 The RRMSE value at monopole order= 0.14453 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.43850 The RRMSE value at monopole order with cloud penetration is= 0.14490 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42117 The RRMSE value at dipole order= 0.04243 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41536 The RRMSE value at dipole order with cloud penetration= 0.04184 ****************************************************** 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.