138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.335600 0.000000 0.000000 }, { 3.795477 11.543329 0.000000 }, { 4.659051 -0.951519 11.949718 }] Cd 11.529965 1.835749 8.483344 0.795125 Cd 8.260163 8.756061 3.466374 0.795125 H 14.027158 10.611478 9.354239 0.095572 H 12.470696 9.693094 10.769086 0.133235 H 3.829218 2.607800 0.737298 0.128615 H 10.031745 2.489873 11.220785 0.097310 H 2.470662 0.839016 1.553463 0.096978 H 6.818023 10.938620 1.288180 0.123448 H 4.648390 10.060398 1.546294 0.108028 H 11.660925 -0.031303 1.828307 0.082761 H 0.689689 1.717252 0.207925 0.076042 H 6.107609 0.450971 10.819275 0.098827 H 15.473070 11.038767 4.495484 0.124868 H 16.331928 10.003555 5.304480 0.144577 H 14.452637 9.020947 6.206684 0.109638 H 14.205446 9.112716 4.662780 0.113973 H 12.689928 9.689162 7.585681 0.108895 H 9.070606 -0.213669 3.944602 0.114051 H 14.069620 4.144718 11.676069 0.136754 H 14.420657 4.960479 10.390280 0.131090 H 15.574808 2.580039 11.146697 0.109332 H 15.869691 3.281935 9.783234 0.108458 H 11.948169 4.277531 1.165098 0.107358 H 6.013304 5.353594 9.802354 0.100692 H 9.468096 2.080877 6.064482 0.087070 H 7.913441 3.431846 5.088190 0.131182 H 8.427331 6.020737 8.078009 0.130661 H 9.975170 4.600351 8.983798 0.097755 H 7.320701 6.127018 4.974668 0.116505 H 6.933119 6.651943 6.399074 0.102547 H 5.674838 4.146724 7.359831 0.093416 H 5.077923 5.579845 7.598826 0.077949 H 4.726361 7.068773 5.759764 0.089628 H 5.094410 6.622888 4.299509 0.103525 H 5.762970 -0.019668 2.595479 0.095572 H 7.319432 0.898716 1.180632 0.133235 H 15.960910 7.984010 11.212420 0.128615 H 9.758383 8.101937 0.728933 0.097310 H 17.319466 9.752794 10.396255 0.096978 H 12.972105 -0.346810 10.661538 0.123448 H 15.141738 0.531412 10.403424 0.108028 H 8.129203 10.623113 10.121411 0.082761 H 19.100439 8.874558 11.741793 0.076042 H 13.682519 10.140839 1.130443 0.098827 H 4.317058 -0.446957 7.454234 0.124868 H 3.458200 0.588255 6.645238 0.144577 H 5.337491 1.570863 5.743034 0.109638 H 5.584682 1.479094 7.286938 0.113973 H 7.100200 0.902648 4.364037 0.108895 H 10.719522 10.805479 8.005116 0.114051 H 5.720508 6.447092 0.273649 0.136755 H 5.369471 5.631331 1.559438 0.131090 H 4.215320 8.011771 0.803021 0.109332 H 3.920437 7.309875 2.166484 0.108458 H 7.841959 6.314279 10.784620 0.107358 H 13.776824 5.238216 2.147364 0.100692 H 10.322032 8.510933 5.885236 0.087070 H 11.876687 7.159964 6.861528 0.131182 H 11.362797 4.571073 3.871709 0.130661 H 9.814958 5.991459 2.965920 0.097755 H 12.469427 4.464792 6.975050 0.116505 H 12.857009 3.939867 5.550644 0.102547 H 14.115290 6.445086 4.589887 0.093416 H 14.712205 5.011965 4.350892 0.077949 H 3.728167 3.523037 6.189954 0.089628 H 14.695718 3.968922 7.650209 0.103525 C 9.865634 -0.401158 10.024857 0.087022 C 12.724755 10.581685 10.873646 -0.195275 C 8.372418 -0.192230 11.880529 0.175902 C 4.159031 2.066401 0.056164 -0.200245 C 9.748611 1.609899 11.123992 0.081087 C 2.669453 0.190061 0.860380 -0.177626 C 4.273350 10.852862 1.132953 -0.127113 C 5.496683 0.087875 11.479616 -0.130535 C 11.835714 -0.011556 6.480213 0.645142 C 15.530598 10.549770 5.330769 -0.316756 C 14.299262 9.638068 5.472971 -0.224974 C 13.000953 10.377752 5.723915 0.131332 C 12.333997 10.243535 6.929641 -0.169727 C 8.645023 -0.325117 4.764353 -0.164118 C 13.233823 3.347241 9.992354 0.639691 C 14.340375 4.062721 10.748771 -0.320712 C 15.641839 3.444640 10.711727 -0.220548 C 16.789131 4.200802 11.348647 0.138324 C 12.465111 4.877359 0.677549 -0.168978 C 6.232822 5.124645 10.677073 -0.170969 C 9.259216 2.888595 6.474357 0.092313 C 8.322279 3.695341 5.881651 -0.190411 C 7.987132 4.901016 6.469099 0.181837 C 8.626235 5.221754 7.645430 -0.207636 C 9.559302 4.361382 8.186752 0.082696 C 6.994059 5.856934 5.846997 -0.185591 C 5.102180 4.831827 6.981384 -0.133665 C 4.752300 6.313021 5.152479 -0.119343 C 9.924494 10.992968 1.924861 0.087022 C 7.065373 0.010125 1.076072 -0.195276 C 11.417710 10.784040 0.069189 0.175902 C 15.631097 8.525409 11.893554 -0.200245 C 10.041517 8.981911 0.825726 0.081087 C 17.120675 10.401749 11.089338 -0.177626 C 15.516778 -0.261052 10.816765 -0.127113 C 14.293445 10.503935 0.470102 -0.130535 C 7.954414 10.603366 5.469505 0.645142 C 4.259530 0.042040 6.618949 -0.316756 C 5.490866 0.953742 6.476747 -0.224974 C 6.789175 0.214058 6.225803 0.131332 C 7.456131 0.348275 5.020077 -0.169728 C 11.145105 10.916927 7.185365 -0.164119 C 6.556305 7.244569 1.957364 0.639691 C 5.449753 6.529089 1.200947 -0.320713 C 4.148289 7.147170 1.237991 -0.220548 C 3.000997 6.391008 0.601071 0.138324 C 7.325017 5.714451 11.272169 -0.168977 C 13.557306 5.467165 1.272645 -0.170968 C 10.530912 7.703215 5.475361 0.092312 C 11.467849 6.896469 6.068067 -0.190411 C 11.802996 5.690794 5.480619 0.181837 C 11.163893 5.370056 4.304288 -0.207636 C 10.230826 6.230428 3.762966 0.082695 C 12.796069 4.734876 6.102721 -0.185591 C 14.687948 5.759983 4.968334 -0.133665 C 15.037828 4.278789 6.797239 -0.119343 N 10.265083 0.874845 10.127744 -0.228704 N 5.226396 11.391162 0.146743 -0.144790 N 9.892351 3.201057 7.614002 -0.225042 N 5.648358 5.273700 5.695594 -0.144615 N 9.525045 9.716965 1.821974 -0.228704 N 14.563732 -0.799352 11.802975 -0.144790 N 9.897777 7.390753 4.335716 -0.225042 N 14.141770 5.318110 6.254124 -0.144615 O 11.844344 1.227235 6.237155 -0.601447 O 11.869234 -0.434586 7.664191 -0.594364 O 13.515863 2.281184 9.373717 -0.559091 O 12.090464 3.848997 9.955071 -0.608937 O 7.945784 9.364575 5.712563 -0.601447 O 7.920894 11.026396 4.285527 -0.594364 O 6.274265 8.310626 2.576001 -0.559091 O 7.699664 6.742813 1.994647 -0.608936 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 11.529965 1.835749 8.483344 0.795125 171.882812 0.50783107E+04 0.20004388E+06 23.085993 21.758313 1.108301 2.032221 0.997901 81.000889 218.600627 0.444772 0.349593 -1.226681 0.092301 -0.020983 -0.035875 0.101227 0.045617 0.017366 0.068168 -0.027398 -0.039348 -0.070921 -0.024319 0.095241 24.568061 25.645655 2.077836 2.144053 22.404348 -0.518363 25.654179 -0.000005 2 Cd 8.260163 8.756061 3.466374 0.795125 171.882813 0.50783107E+04 0.20004388E+06 23.085993 21.758313 1.108301 2.032221 0.997901 81.000889 218.600626 0.444772 0.349593 -1.226681 -0.092301 0.020983 0.035875 0.101227 0.045617 0.017366 0.068168 -0.027398 -0.039348 -0.070921 -0.024319 0.095241 24.568061 25.645656 2.077836 2.144053 22.404348 -0.518363 25.654179 -0.000005 3 H 14.027158 10.611478 9.354239 0.095572 1.155073 0.84629912E+01 0.84783399E+02 1.855328 1.727557 -1.171460 2.317432 0.995763 3.740983 10.795816 0.462324 1.322429 -0.698794 0.018856 -0.030793 -0.030351 0.047169 0.002001 -0.005837 0.008420 -0.020662 -0.026752 -0.015540 -0.001937 0.017476 1.906016 1.714024 -0.177734 -0.347684 1.678742 0.390124 2.325283 -0.000002 4 H 12.470696 9.693094 10.769086 0.133235 1.077832 0.83241062E+01 0.82311168E+02 1.728560 1.687266 -0.894940 2.469636 0.998943 3.352076 9.334951 0.482975 1.282510 -0.710471 -0.009267 -0.034700 -0.002188 0.035982 0.005141 -0.010061 0.005458 -0.030673 0.009062 -0.022359 0.006225 0.016134 1.718690 1.550764 0.198362 -0.029626 2.092400 0.041535 1.512905 -0.000003 5 H 3.829218 2.607800 0.737298 0.128615 1.033620 0.76526507E+01 0.74265533E+02 1.685163 1.617973 -1.032710 2.396613 0.998193 3.399841 9.449387 0.492004 1.282808 -0.708819 -0.010748 0.018072 0.023840 0.031788 0.005745 -0.007859 0.005360 -0.006874 0.008602 -0.013598 0.005125 0.008474 1.695250 1.513561 -0.152424 -0.243972 1.796737 0.365523 1.775451 -0.000004 6 H 10.031745 2.489873 11.220785 0.097310 1.077054 0.76843705E+01 0.75054801E+02 1.765637 1.642212 -0.998987 2.402959 0.997642 3.597878 10.210592 0.476491 1.316077 -0.700503 0.011742 0.043315 0.008499 0.045676 0.003281 -0.006252 0.006689 -0.018175 -0.003196 -0.013793 0.000951 0.012842 1.811804 1.564371 0.359745 -0.049792 2.424878 0.059152 1.446164 -0.000001 7 H 2.470662 0.839016 1.553463 0.096978 1.202544 0.10060570E+02 0.10454721E+03 1.874053 1.856606 -0.953335 2.407550 0.997220 3.754218 10.798423 0.458741 1.284838 -0.708520 -0.009756 0.013669 0.015600 0.022922 0.001271 -0.001242 0.000260 0.004435 -0.010551 -0.003785 -0.000691 0.004476 1.874958 1.764597 -0.039352 -0.107284 1.868177 0.272209 1.992100 -0.000007 8 H 6.818023 10.938620 1.288180 0.123448 0.989860 0.73566900E+01 0.71889683E+02 1.746130 1.662950 -1.229402 2.301071 0.993189 3.772452 11.114480 0.444646 1.409637 -0.680782 0.006691 -0.027345 0.013816 0.031359 -0.000734 0.000733 -0.000081 -0.005733 -0.008562 -0.003171 -0.001219 0.004390 1.790113 1.770875 -0.279730 0.169871 1.973200 -0.414987 1.626264 -0.000002 9 H 4.648390 10.060398 1.546294 0.108028 0.993622 0.72597181E+01 0.70439134E+02 1.721507 1.629997 -1.097839 2.347535 0.995608 3.759782 10.901748 0.459967 1.372414 -0.687959 0.012841 -0.025970 0.013492 0.031959 0.000691 -0.003588 -0.003979 0.006141 -0.010090 -0.007005 0.000294 0.006710 1.768057 1.569931 -0.234953 0.160758 2.192414 -0.373138 1.541827 -0.000001 10 H 11.660925 -0.031303 1.828307 0.082761 1.230756 0.10390274E+02 0.10885509E+03 1.896564 1.880695 -1.068112 2.349352 0.995795 3.872776 11.187409 0.457977 1.276559 -0.709615 -0.002549 0.017041 0.012671 0.021388 0.008775 -0.004224 0.000818 0.000498 0.001350 -0.010209 0.000915 0.009294 1.898402 1.673779 -0.010405 -0.141395 1.871809 0.306448 2.149619 -0.000003 11 H 0.689689 1.717252 0.207925 0.076042 1.221175 0.10444772E+02 0.11022052E+03 1.918181 1.909453 -1.235068 2.268157 0.992927 4.098306 12.114056 0.443396 1.309032 -0.701006 -0.005393 0.010952 0.019082 0.022653 -0.004285 0.006234 0.000725 -0.008229 0.010724 -0.010367 0.003274 0.007093 1.913515 1.636138 -0.086575 0.004004 2.238558 0.309987 1.865848 -0.000002 12 H 6.107609 0.450971 10.819275 0.098827 1.076867 0.83302073E+01 0.82705451E+02 1.747244 1.695520 -0.837281 2.467414 0.997991 3.607614 10.194754 0.476701 1.294140 -0.706136 0.016786 0.010190 -0.026548 0.033021 0.000070 -0.003826 -0.009383 0.000973 0.023613 -0.010003 -0.003621 0.013624 1.769563 1.935418 0.207332 -0.362689 1.536587 -0.243443 1.836683 -0.000002 13 H 15.473070 11.038767 4.495484 0.124868 1.013743 0.78718444E+01 0.77406639E+02 1.707891 1.669517 -0.945503 2.427158 0.997464 3.583239 10.227589 0.469103 1.327811 -0.698444 -0.004164 0.009601 -0.018686 0.021417 0.003428 0.001901 -0.001114 0.002185 0.009701 -0.005678 0.001631 0.004047 1.719703 1.480030 -0.004008 -0.019170 1.561563 -0.255640 2.117516 -0.000003 14 H 16.331928 10.003555 5.304480 0.144577 0.916413 0.66504930E+01 0.62957210E+02 1.624297 1.555819 -0.888970 2.467999 0.997579 3.441834 9.770068 0.474044 1.364883 -0.690790 0.019482 -0.017151 -0.000672 0.025964 -0.002429 0.000685 0.000952 0.005068 -0.015772 -0.005542 -0.000604 0.006146 1.665032 2.036478 -0.367225 -0.069905 1.622889 0.072376 1.335729 -0.000003 15 H 14.452637 9.020947 6.206684 0.109638 1.191875 0.98201941E+01 0.10196282E+03 1.894306 1.858796 -1.137049 2.329949 0.994079 3.824637 11.184616 0.447105 1.319395 -0.700185 0.007037 -0.010311 0.021739 0.025068 -0.000362 -0.003752 -0.005009 0.004851 0.002379 -0.007059 0.000651 0.006408 1.901551 1.688097 -0.171364 0.054831 2.125590 -0.298891 1.890964 -0.000002 16 H 14.205446 9.112716 4.662780 0.113973 0.968418 0.71869095E+01 0.68283344E+02 1.586486 1.541494 -0.558605 2.602320 0.999984 3.315717 8.956314 0.519949 1.239860 -0.718816 0.000209 -0.010521 -0.025550 0.027633 0.001467 0.001585 0.005917 -0.001148 0.015886 -0.005494 -0.003449 0.008944 1.608452 1.343678 -0.016206 0.003012 1.685377 0.368486 1.796301 -0.000002 17 H 12.689928 9.689162 7.585681 0.108895 1.034829 0.77910308E+01 0.76045638E+02 1.695939 1.639564 -0.907042 2.446010 0.998382 3.477373 9.733560 0.484991 1.293878 -0.706390 0.013031 -0.020406 0.025965 0.035502 -0.008831 -0.001654 -0.012536 0.007042 0.019425 -0.018211 0.003364 0.014847 1.698270 1.553871 -0.178545 0.206833 1.655876 -0.217891 1.885062 -0.000003 18 H 9.070606 -0.213669 3.944602 0.114051 0.993210 0.72356476E+01 0.69201377E+02 1.638530 1.569904 -0.783015 2.506966 0.999634 3.374152 9.292005 0.501382 1.277322 -0.709995 0.017496 0.004516 -0.029668 0.034738 -0.011736 -0.007782 -0.005330 0.006564 0.013169 -0.018009 0.006056 0.011953 1.657054 1.592044 -0.031376 -0.343716 1.318772 -0.042154 2.060345 -0.000002 19 H 14.069620 4.144718 11.676069 0.136754 1.054575 0.81018063E+01 0.79772112E+02 1.722214 1.670551 -0.814104 2.494735 0.998963 3.426944 9.601298 0.481579 1.291722 -0.707428 -0.000454 -0.006149 0.025499 0.026234 -0.000625 0.000959 -0.005321 0.002496 0.020222 -0.006733 -0.002225 0.008958 1.739919 1.595020 -0.036460 -0.202391 1.447472 0.156589 2.177266 -0.000002 20 H 14.420657 4.960479 10.390280 0.131090 1.062066 0.83152857E+01 0.82054740E+02 1.704368 1.672237 -0.715277 2.535923 0.999622 3.384229 9.359750 0.492187 1.261101 -0.714749 0.010214 0.018144 -0.011871 0.023968 0.000222 -0.002212 -0.005675 -0.003066 -0.010659 -0.007204 0.000433 0.006771 1.711417 1.502615 0.059176 0.017533 2.061705 -0.204484 1.569932 -0.000002 21 H 15.574808 2.580039 11.146697 0.109332 1.047504 0.78603173E+01 0.77518461E+02 1.766057 1.680267 -1.088094 2.357189 0.994210 3.724519 10.760830 0.461098 1.346939 -0.693675 -0.011636 -0.022643 0.015850 0.029989 0.000069 -0.005503 -0.004408 -0.002951 -0.013237 -0.009021 0.002172 0.006849 1.815809 1.491462 0.023427 0.087353 2.395427 -0.314425 1.560537 -0.000001 22 H 15.869691 3.281935 9.783234 0.108458 1.014424 0.77135174E+01 0.75387102E+02 1.700713 1.644530 -0.867267 2.455280 0.997246 3.612157 10.243821 0.476649 1.314809 -0.700892 0.000408 0.001874 -0.027000 0.027068 -0.004975 -0.005797 -0.000284 0.001108 0.019203 -0.009373 -0.000169 0.009543 1.734798 1.490830 0.020425 -0.091255 1.466846 0.079834 2.246720 -0.000001 23 H 11.948169 4.277531 1.165098 0.107358 1.062592 0.78768003E+01 0.76824209E+02 1.703148 1.630065 -0.853953 2.467580 0.999159 3.443129 9.524531 0.496440 1.265002 -0.712877 -0.020521 -0.018217 0.017035 0.032298 0.011540 0.002535 -0.007709 0.017006 0.014469 -0.019407 0.007199 0.012208 1.717626 1.646068 0.322847 -0.171293 1.774760 -0.186995 1.732051 -0.000003 24 H 6.013304 5.353594 9.802354 0.100692 1.067562 0.76727752E+01 0.74820122E+02 1.739776 1.628277 -1.026359 2.377912 0.997185 3.650079 10.308365 0.484735 1.295793 -0.704104 -0.007108 0.008107 -0.029641 0.031541 0.013743 0.005556 -0.005928 0.005363 0.009636 -0.018620 0.006185 0.012435 1.791578 1.510213 0.033269 0.275921 1.414535 -0.131008 2.449986 -0.000002 25 H 9.468096 2.080877 6.064482 0.087070 1.173862 0.86182755E+01 0.87055406E+02 1.888268 1.750766 -1.423113 2.189902 0.992999 3.971625 11.649447 0.454636 1.333728 -0.694722 0.010184 -0.036037 -0.020426 0.042656 -0.006314 0.005681 0.002757 -0.015263 0.023369 -0.015494 0.005895 0.009600 1.947830 1.635284 -0.275742 -0.047787 2.612861 0.441569 1.595344 -0.000001 26 H 7.913441 3.431846 5.088190 0.131182 1.079845 0.83406053E+01 0.82718564E+02 1.741463 1.696465 -1.009439 2.412529 0.997910 3.432120 9.649294 0.477284 1.293968 -0.707150 -0.014622 -0.007219 -0.030509 0.034594 -0.004426 0.006406 0.005620 -0.013296 0.035276 -0.016083 0.001250 0.014833 1.730525 1.620632 0.072939 0.304587 1.653203 0.205825 1.917742 -0.000004 27 H 8.427331 6.020737 8.078009 0.130661 1.001515 0.73983706E+01 0.70984035E+02 1.638897 1.583219 -0.816499 2.502277 0.999668 3.266316 8.940065 0.502463 1.270507 -0.712629 -0.006965 0.029558 0.015571 0.034127 -0.006311 0.006186 0.008525 -0.007405 0.000210 -0.014224 0.003541 0.010683 1.645552 1.435521 -0.169242 -0.069829 1.879938 0.278371 1.621196 -0.000004 28 H 9.975170 4.600351 8.983798 0.097755 1.154778 0.83044669E+01 0.82371222E+02 1.822466 1.686848 -1.007101 2.397154 0.997710 3.601108 10.165504 0.480586 1.284906 -0.707530 0.021425 0.015958 0.040629 0.048625 -0.002686 0.008342 0.010007 -0.018772 0.016815 -0.017286 0.000612 0.016674 1.876854 1.814184 0.016043 0.472660 1.498272 0.138696 2.318106 -0.000002 29 H 7.320701 6.127018 4.974668 0.116505 1.028046 0.78171164E+01 0.77495750E+02 1.783275 1.707941 -1.220405 2.297450 0.992944 3.853633 11.406075 0.441514 1.399364 -0.682568 0.005847 0.005151 -0.028744 0.029781 -0.001696 -0.000660 0.001591 0.003509 0.022141 -0.006243 -0.001410 0.007653 1.822562 1.775759 0.100544 -0.302370 1.557760 -0.354851 2.134168 -0.000001 30 H 6.933119 6.651943 6.399074 0.102547 1.176204 0.98277272E+01 0.10211113E+03 1.883729 1.863399 -1.133788 2.329253 0.994324 3.846374 11.270254 0.444934 1.324921 -0.699108 -0.006699 0.020908 0.013660 0.025858 -0.002265 0.000494 0.001447 0.007677 -0.003056 -0.004599 -0.000370 0.004968 1.893715 1.780465 -0.045123 0.023970 2.157686 0.217400 1.742995 -0.000003 31 H 5.674838 4.146724 7.359831 0.093416 1.132094 0.88223328E+01 0.89389818E+02 1.840026 1.768735 -1.108161 2.334348 0.994400 3.860115 11.236849 0.454599 1.329760 -0.697182 0.015357 -0.024836 0.008848 0.030512 -0.005348 -0.000652 -0.008236 -0.004777 -0.009249 -0.010001 -0.000889 0.010889 1.879829 1.966566 -0.402157 0.213558 2.010587 -0.279817 1.662332 -0.000001 32 H 5.077923 5.579845 7.598826 0.077949 1.258101 0.10790359E+02 0.11422043E+03 1.928727 1.919971 -1.111576 2.326445 0.994773 3.958277 11.526848 0.451662 1.281104 -0.708359 -0.002496 0.021383 0.009233 0.023425 0.009872 -0.004424 -0.000894 -0.006800 0.011069 -0.012877 0.002537 0.010340 1.926468 1.655324 0.012665 0.044399 1.993564 0.316933 2.130515 -0.000003 33 H 4.726361 7.068773 5.759764 0.089628 1.100717 0.90216730E+01 0.91652495E+02 1.789845 1.775255 -0.964475 2.405190 0.996173 3.804402 10.983677 0.460239 1.309984 -0.701853 0.000525 0.019033 0.018480 0.026534 -0.002083 0.008774 0.003122 -0.009461 -0.006967 -0.012470 0.005305 0.007165 1.800396 1.601194 -0.121089 0.022105 2.121692 0.275331 1.678301 -0.000002 34 H 5.094410 6.622888 4.299509 0.103525 0.950775 0.69125789E+01 0.66260657E+02 1.674278 1.592936 -0.943879 2.421529 0.996149 3.706818 10.686373 0.464197 1.376537 -0.687378 0.011310 0.006648 -0.029936 0.032684 -0.003940 -0.002299 0.000251 0.011877 0.022743 -0.010927 0.002351 0.008576 1.717443 1.538837 0.101968 -0.231957 1.431477 -0.338008 2.182015 -0.000001 35 H 5.762970 -0.019668 2.595479 0.095572 1.155072 0.84629850E+01 0.84783330E+02 1.855329 1.727558 -1.171460 2.317432 0.995763 3.740982 10.795816 0.462324 1.322430 -0.698794 -0.018856 0.030793 0.030351 0.047169 0.002001 -0.005837 0.008420 -0.020662 -0.026752 -0.015540 -0.001937 0.017476 1.906017 1.714025 -0.177734 -0.347684 1.678742 0.390124 2.325283 -0.000002 36 H 7.319432 0.898716 1.180632 0.133235 1.077831 0.83240954E+01 0.82311035E+02 1.728559 1.687265 -0.894939 2.469636 0.998943 3.352074 9.334944 0.482975 1.282510 -0.710471 0.009267 0.034700 0.002188 0.035982 0.005141 -0.010061 0.005458 -0.030673 0.009062 -0.022359 0.006225 0.016134 1.718689 1.550763 0.198362 -0.029626 2.092399 0.041535 1.512904 -0.000003 37 H 15.960910 7.984010 11.212420 0.128615 1.033620 0.76526466E+01 0.74265475E+02 1.685161 1.617971 -1.032709 2.396614 0.998193 3.399840 9.449380 0.492005 1.282807 -0.708819 0.010748 -0.018072 -0.023840 0.031788 0.005745 -0.007859 0.005360 -0.006874 0.008602 -0.013598 0.005125 0.008474 1.695249 1.513560 -0.152423 -0.243972 1.796736 0.365523 1.775450 -0.000004 38 H 9.758383 8.101937 0.728933 0.097310 1.077053 0.76843667E+01 0.75054754E+02 1.765636 1.642211 -0.998986 2.402959 0.997642 3.597877 10.210588 0.476491 1.316077 -0.700503 -0.011742 -0.043315 -0.008499 0.045676 0.003281 -0.006252 0.006689 -0.018175 -0.003196 -0.013793 0.000951 0.012842 1.811804 1.564371 0.359745 -0.049792 2.424877 0.059152 1.446163 -0.000001 39 H 17.319466 9.752794 10.396255 0.096978 1.202543 0.10060565E+02 0.10454715E+03 1.874053 1.856606 -0.953334 2.407550 0.997220 3.754217 10.798421 0.458741 1.284838 -0.708520 0.009756 -0.013669 -0.015600 0.022922 0.001271 -0.001242 0.000260 0.004435 -0.010551 -0.003785 -0.000691 0.004476 1.874958 1.764597 -0.039352 -0.107284 1.868176 0.272209 1.992100 -0.000007 40 H 12.972105 -0.346810 10.661538 0.123448 0.989860 0.73566908E+01 0.71889692E+02 1.746130 1.662950 -1.229402 2.301071 0.993189 3.772452 11.114479 0.444646 1.409637 -0.680782 -0.006691 0.027345 -0.013816 0.031359 -0.000734 0.000733 -0.000081 -0.005733 -0.008562 -0.003171 -0.001219 0.004390 1.790113 1.770875 -0.279730 0.169870 1.973200 -0.414987 1.626263 -0.000002 41 H 15.141738 0.531412 10.403424 0.108028 0.993622 0.72597190E+01 0.70439143E+02 1.721507 1.629997 -1.097839 2.347535 0.995608 3.759782 10.901747 0.459967 1.372414 -0.687959 -0.012841 0.025970 -0.013492 0.031959 0.000691 -0.003588 -0.003979 0.006141 -0.010090 -0.007005 0.000294 0.006710 1.768057 1.569931 -0.234953 0.160758 2.192414 -0.373138 1.541827 -0.000001 42 H 8.129203 10.623113 10.121411 0.082761 1.230756 0.10390274E+02 0.10885509E+03 1.896564 1.880695 -1.068112 2.349352 0.995795 3.872776 11.187409 0.457977 1.276559 -0.709615 0.002549 -0.017041 -0.012671 0.021388 0.008775 -0.004224 0.000818 0.000498 0.001350 -0.010209 0.000915 0.009294 1.898402 1.673779 -0.010405 -0.141395 1.871809 0.306448 2.149619 -0.000003 43 H 19.100439 8.874558 11.741793 0.076042 1.221175 0.10444777E+02 0.11022058E+03 1.918181 1.909454 -1.235069 2.268157 0.992927 4.098307 12.114059 0.443396 1.309032 -0.701006 0.005393 -0.010952 -0.019082 0.022653 -0.004285 0.006234 0.000725 -0.008229 0.010724 -0.010367 0.003274 0.007093 1.913515 1.636138 -0.086575 0.004004 2.238559 0.309987 1.865848 -0.000001 44 H 13.682519 10.140839 1.130443 0.098827 1.076866 0.83302018E+01 0.82705389E+02 1.747244 1.695520 -0.837281 2.467414 0.997991 3.607613 10.194753 0.476701 1.294141 -0.706136 -0.016786 -0.010190 0.026548 0.033021 0.000070 -0.003826 -0.009383 0.000973 0.023613 -0.010003 -0.003621 0.013624 1.769563 1.935418 0.207332 -0.362689 1.536587 -0.243443 1.836683 -0.000002 45 H 4.317058 -0.446957 7.454234 0.124868 1.013744 0.78718450E+01 0.77406645E+02 1.707891 1.669517 -0.945503 2.427158 0.997464 3.583239 10.227588 0.469103 1.327811 -0.698444 0.004164 -0.009601 0.018686 0.021417 0.003428 0.001901 -0.001114 0.002185 0.009701 -0.005678 0.001631 0.004047 1.719703 1.480030 -0.004008 -0.019170 1.561562 -0.255640 2.117516 -0.000003 46 H 3.458200 0.588255 6.645238 0.144577 0.916413 0.66504938E+01 0.62957217E+02 1.624296 1.555819 -0.888970 2.467999 0.997579 3.441834 9.770067 0.474045 1.364883 -0.690790 -0.019482 0.017151 0.000672 0.025964 -0.002429 0.000685 0.000952 0.005068 -0.015772 -0.005542 -0.000604 0.006146 1.665032 2.036478 -0.367225 -0.069905 1.622889 0.072376 1.335728 -0.000003 47 H 5.337491 1.570863 5.743034 0.109638 1.191875 0.98201977E+01 0.10196286E+03 1.894306 1.858796 -1.137049 2.329949 0.994079 3.824638 11.184618 0.447105 1.319395 -0.700185 -0.007037 0.010311 -0.021739 0.025068 -0.000362 -0.003752 -0.005009 0.004851 0.002379 -0.007059 0.000651 0.006408 1.901551 1.688097 -0.171364 0.054831 2.125590 -0.298891 1.890964 -0.000003 48 H 5.584682 1.479094 7.286938 0.113973 0.968418 0.71869095E+01 0.68283344E+02 1.586486 1.541494 -0.558605 2.602320 0.999984 3.315717 8.956314 0.519949 1.239860 -0.718816 -0.000209 0.010521 0.025550 0.027633 0.001467 0.001585 0.005917 -0.001148 0.015886 -0.005494 -0.003449 0.008944 1.608452 1.343678 -0.016206 0.003012 1.685377 0.368486 1.796301 -0.000002 49 H 7.100200 0.902648 4.364037 0.108895 1.034828 0.77910255E+01 0.76045581E+02 1.695939 1.639564 -0.907042 2.446010 0.998382 3.477372 9.733560 0.484990 1.293879 -0.706389 -0.013031 0.020406 -0.025965 0.035502 -0.008831 -0.001654 -0.012536 0.007042 0.019425 -0.018211 0.003364 0.014847 1.698270 1.553872 -0.178545 0.206833 1.655876 -0.217891 1.885062 -0.000003 50 H 10.719522 10.805479 8.005116 0.114051 0.993210 0.72356468E+01 0.69201365E+02 1.638530 1.569904 -0.783015 2.506966 0.999634 3.374152 9.292004 0.501382 1.277321 -0.709995 -0.017496 -0.004516 0.029668 0.034738 -0.011736 -0.007782 -0.005330 0.006564 0.013169 -0.018009 0.006056 0.011953 1.657054 1.592044 -0.031376 -0.343716 1.318772 -0.042154 2.060345 -0.000002 51 H 5.720508 6.447092 0.273649 0.136755 1.054575 0.81018017E+01 0.79772052E+02 1.722213 1.670550 -0.814104 2.494735 0.998963 3.426943 9.601293 0.481580 1.291721 -0.707428 0.000454 0.006149 -0.025499 0.026234 -0.000625 0.000959 -0.005321 0.002496 0.020222 -0.006733 -0.002225 0.008957 1.739918 1.595019 -0.036460 -0.202391 1.447472 0.156589 2.177264 -0.000002 52 H 5.369471 5.631331 1.559438 0.131090 1.062065 0.83152803E+01 0.82054670E+02 1.704367 1.672236 -0.715277 2.535923 0.999622 3.384228 9.359745 0.492187 1.261101 -0.714749 -0.010214 -0.018144 0.011871 0.023968 0.000222 -0.002212 -0.005675 -0.003066 -0.010659 -0.007204 0.000433 0.006771 1.711416 1.502614 0.059176 0.017533 2.061703 -0.204483 1.569932 -0.000002 53 H 4.215320 8.011771 0.803021 0.109332 1.047503 0.78603104E+01 0.77518384E+02 1.766057 1.680267 -1.088093 2.357189 0.994210 3.724518 10.760830 0.461098 1.346940 -0.693675 0.011636 0.022643 -0.015850 0.029989 0.000069 -0.005503 -0.004408 -0.002951 -0.013237 -0.009021 0.002172 0.006849 1.815809 1.491462 0.023427 0.087353 2.395427 -0.314425 1.560537 -0.000001 54 H 3.920437 7.309875 2.166484 0.108458 1.014423 0.77135122E+01 0.75387046E+02 1.700713 1.644530 -0.867267 2.455280 0.997246 3.612156 10.243821 0.476649 1.314810 -0.700892 -0.000408 -0.001874 0.027000 0.027068 -0.004975 -0.005797 -0.000284 0.001108 0.019202 -0.009373 -0.000169 0.009543 1.734799 1.490830 0.020425 -0.091255 1.466846 0.079834 2.246720 -0.000001 55 H 7.841959 6.314279 10.784620 0.107358 1.062592 0.78768016E+01 0.76824224E+02 1.703148 1.630065 -0.853953 2.467580 0.999159 3.443129 9.524531 0.496440 1.265002 -0.712877 0.020521 0.018217 -0.017035 0.032298 0.011540 0.002535 -0.007709 0.017006 0.014469 -0.019407 0.007199 0.012208 1.717626 1.646068 0.322847 -0.171293 1.774760 -0.186995 1.732051 -0.000003 56 H 13.776824 5.238216 2.147364 0.100692 1.067562 0.76727752E+01 0.74820126E+02 1.739777 1.628278 -1.026359 2.377911 0.997185 3.650079 10.308367 0.484735 1.295793 -0.704104 0.007108 -0.008107 0.029641 0.031541 0.013743 0.005556 -0.005928 0.005363 0.009636 -0.018620 0.006185 0.012435 1.791579 1.510214 0.033269 0.275921 1.414535 -0.131008 2.449987 -0.000002 57 H 10.322032 8.510933 5.885236 0.087070 1.173862 0.86182708E+01 0.87055348E+02 1.888268 1.750766 -1.423113 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2.965920 0.097755 1.154777 0.83044570E+01 0.82371101E+02 1.822465 1.686847 -1.007100 2.397155 0.997710 3.601106 10.165498 0.480586 1.284907 -0.707529 -0.021425 -0.015959 -0.040629 0.048625 -0.002686 0.008342 0.010007 -0.018772 0.016815 -0.017286 0.000612 0.016674 1.876853 1.814183 0.016043 0.472659 1.498272 0.138696 2.318105 -0.000002 61 H 12.469427 4.464792 6.975050 0.116505 1.028046 0.78171164E+01 0.77495750E+02 1.783275 1.707941 -1.220405 2.297450 0.992944 3.853633 11.406075 0.441514 1.399364 -0.682568 -0.005847 -0.005151 0.028744 0.029781 -0.001696 -0.000660 0.001591 0.003509 0.022141 -0.006243 -0.001410 0.007653 1.822562 1.775759 0.100544 -0.302370 1.557760 -0.354851 2.134168 -0.000001 62 H 12.857009 3.939867 5.550644 0.102547 1.176203 0.98277224E+01 0.10211107E+03 1.883729 1.863399 -1.133787 2.329254 0.994324 3.846373 11.270251 0.444934 1.324922 -0.699108 0.006699 -0.020908 -0.013660 0.025858 -0.002265 0.000494 0.001447 0.007677 -0.003056 -0.004599 -0.000370 0.004968 1.893715 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0.40652936E+03 0.95349856E+04 8.033960 6.892376 -0.494543 1.838261 0.997372 29.872469 89.915000 0.595938 0.438205 -1.035676 0.011658 -0.019324 0.068991 0.072589 0.034870 0.019575 -0.044316 0.041890 -0.046827 -0.073294 0.024182 0.049112 8.836610 11.155394 1.791790 0.320364 7.847959 -1.393209 7.506479 -0.000000 102 C 14.293445 10.503935 0.470102 -0.130535 25.495467 0.41186272E+03 0.96973425E+04 7.833689 6.925455 -0.476642 1.834651 0.997941 30.329642 91.643946 0.595704 0.436692 -1.035958 0.034753 0.067319 -0.002266 0.075794 0.023277 0.028094 -0.048717 0.042453 0.063376 -0.074789 0.020229 0.054560 8.371468 10.575511 0.506636 1.330772 7.531837 -1.167623 7.007055 0.000002 103 C 7.954414 10.603366 5.469505 0.645142 19.962566 0.25028325E+03 0.52051076E+04 6.928641 5.720484 -0.117866 2.024434 0.999675 22.200239 63.128274 0.600680 0.490304 -1.005986 -0.005597 -0.018125 -0.021679 0.028807 0.002139 -0.004862 0.008704 0.127162 -0.141684 -0.053223 -0.034174 0.087397 7.533796 4.432750 0.445656 0.319406 9.269290 1.651140 8.899349 0.000000 104 C 4.259530 0.042040 6.618949 -0.316756 29.536267 0.46997755E+03 0.11289169E+05 8.319231 7.170411 -0.067186 1.965875 0.997347 30.489947 89.184878 0.621554 0.410244 -1.066037 0.074536 0.055959 -0.011324 0.093890 0.035053 0.001118 -0.010858 0.017272 -0.062352 -0.032966 -0.014035 0.047001 9.027417 9.703222 0.930536 -0.430203 8.833286 2.120918 8.545744 -0.000002 105 C 5.490866 0.953742 6.476747 -0.224974 28.602094 0.44839029E+03 0.10700872E+05 8.292376 7.119502 -0.210438 1.915772 0.998161 30.452640 90.324798 0.605437 0.423911 -1.051794 -0.048870 -0.091723 0.006007 0.104103 0.013560 -0.014502 -0.004639 0.033119 -0.009000 -0.019926 -0.010009 0.029936 9.013148 11.541180 -0.656465 -0.743750 9.110591 0.942052 6.387674 0.000001 106 C 6.789175 0.214058 6.225803 0.131332 29.236103 0.41162941E+03 0.95313489E+04 8.418995 6.895696 -0.130282 1.979852 0.999479 26.126045 74.164432 0.610628 0.433193 -1.055375 -0.034551 0.003771 0.002137 0.034822 -0.018077 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0.999723 21.612919 59.783197 0.634136 0.471392 -1.022229 0.015043 0.022216 0.010972 0.028987 0.017348 -0.022601 -0.065913 -0.022453 0.142073 -0.055296 -0.040697 0.095993 7.994507 11.095378 0.686258 2.398444 6.919499 1.922290 5.968643 0.000002 110 C 5.449753 6.529089 1.200947 -0.320713 29.654692 0.43598063E+03 0.10295806E+05 8.350828 6.885423 -0.024109 1.975430 0.998217 30.401578 88.678823 0.636045 0.407779 -1.065775 -0.081227 0.058417 0.010446 0.100596 -0.017344 -0.011959 -0.027328 0.010597 -0.017416 -0.040284 0.014953 0.025331 9.476139 13.225858 0.839742 2.584860 7.350694 1.127747 7.851865 0.000000 111 C 4.148289 7.147170 1.237991 -0.220548 30.075822 0.42207208E+03 0.99305860E+04 8.586485 6.884288 -0.221915 1.915352 0.998809 30.003548 88.623718 0.618237 0.421078 -1.052606 0.065757 -0.071738 -0.028522 0.101409 -0.000193 -0.007105 -0.018896 0.030420 0.005719 -0.028446 0.008327 0.020119 9.940061 13.603899 1.395111 3.081399 8.245368 0.942502 7.970917 0.000002 112 C 3.000997 6.391008 0.601071 0.138324 30.850018 0.37816839E+03 0.85518085E+04 8.666238 6.546849 0.034119 2.037106 0.999481 25.330961 70.492206 0.637269 0.425021 -1.063027 0.024724 0.014690 0.015626 0.032730 0.015342 0.020308 0.013321 0.044903 -0.049845 -0.029344 -0.015170 0.044514 10.187344 12.145978 4.598314 3.619470 8.131472 0.442989 10.284581 0.000001 113 C 7.325017 5.714451 11.272169 -0.168977 32.268611 0.43975311E+03 0.10396998E+05 8.816449 7.012056 0.166614 2.017690 0.999798 30.008841 87.301708 0.617866 0.419289 -1.059432 -0.024907 -0.018034 -0.016679 0.034982 0.022838 -0.014760 -0.011756 0.020165 -0.042508 -0.021606 -0.017120 0.038727 9.824998 10.502618 3.265330 3.511232 7.530510 0.380737 11.441865 -0.000000 114 C 13.557306 5.467165 1.272645 -0.170968 33.336276 0.45585776E+03 0.10864635E+05 8.999076 7.133114 0.173029 2.017846 0.999725 30.202275 87.940721 0.613988 0.418562 -1.060913 -0.028797 -0.011389 -0.020897 0.037358 0.003256 0.023369 -0.007321 0.008475 0.087476 -0.026326 -0.014152 0.040479 9.997189 11.121196 4.096887 2.375712 8.187838 -0.125997 10.682532 -0.000001 115 C 10.530912 7.703215 5.475361 0.092312 25.549196 0.34671482E+03 0.77671047E+04 7.742116 6.367849 -0.035783 2.001815 0.999429 26.705943 77.002451 0.623412 0.438576 -1.041822 -0.016475 -0.031397 -0.038324 0.052211 0.021146 -0.035021 0.001307 0.014001 0.013543 -0.039463 -0.004177 0.043640 8.337724 7.804021 -2.481252 2.342631 9.901931 0.757949 7.307220 -0.000001 116 C 11.467849 6.896469 6.068067 -0.190411 30.093867 0.44382557E+03 0.10522267E+05 8.458373 7.083570 0.046507 1.996440 0.998316 29.735832 86.755399 0.609377 0.423958 -1.056023 0.002769 0.008513 0.000003 0.008952 0.009060 -0.003767 -0.006063 0.020658 0.069381 -0.025700 0.000786 0.024913 9.104293 8.921353 -3.647217 1.977997 11.239430 0.413196 7.152097 -0.000002 117 C 11.802996 5.690794 5.480619 0.181837 29.964987 0.39453866E+03 0.90606533E+04 8.707441 6.830760 -0.201526 1.966535 0.999381 25.568665 72.843869 0.601390 0.443486 -1.046721 0.024320 -0.017896 0.014074 0.033314 0.000466 -0.004197 -0.018383 0.014562 -0.045196 -0.027569 0.010791 0.016779 10.060859 11.566219 -4.551511 3.451047 10.420343 -0.589118 8.196015 0.000001 118 C 11.163893 5.370056 4.304288 -0.207636 30.508318 0.45107068E+03 0.10705733E+05 8.453664 7.087784 0.269403 2.060891 0.999293 29.763823 86.049969 0.617912 0.417645 -1.063128 -0.014119 -0.000103 -0.007831 0.016146 -0.003141 -0.010873 0.010242 -0.019601 -0.037386 -0.021090 -0.000034 0.021124 9.082376 9.430727 -2.795547 3.185359 8.602314 -0.115148 9.214089 -0.000001 119 C 10.230826 6.230428 3.762966 0.082695 25.536588 0.34338559E+03 0.76534292E+04 7.667088 6.293058 0.114395 2.048832 0.999665 26.517566 75.599335 0.635418 0.432487 -1.048278 0.001771 0.027181 0.036725 0.045724 0.036695 -0.010985 0.008289 0.007754 0.022605 -0.044201 0.010775 0.033425 8.263458 8.058472 -2.664654 2.407847 8.500578 0.286097 8.231325 -0.000000 120 C 12.796069 4.734876 6.102721 -0.185591 29.878843 0.42134113E+03 0.99456092E+04 8.650665 6.932373 -0.458115 1.847490 0.996098 30.241834 90.554126 0.606663 0.427722 -1.044645 0.042513 0.047051 -0.006356 0.063731 -0.017370 0.001227 -0.020520 0.043055 -0.004455 -0.037235 0.006387 0.030848 10.087854 14.768713 -1.678526 1.172125 8.349464 -1.926630 7.145384 -0.000000 121 C 14.687948 5.759983 4.968334 -0.133665 25.443365 0.40890081E+03 0.96101342E+04 7.807870 6.880202 -0.462110 1.838760 0.997871 30.326419 91.547502 0.600315 0.434126 -1.037498 0.041803 -0.003879 0.068036 0.079946 0.027220 0.005913 -0.047370 0.024074 -0.063639 -0.065284 0.015158 0.050126 8.399457 10.751014 0.733612 0.271282 6.920274 -1.302296 7.527084 0.000001 122 C 15.037828 4.278789 6.797239 -0.119343 26.419742 0.40788858E+03 0.95577031E+04 8.038970 6.892948 -0.395036 1.873390 0.997349 29.515470 88.279443 0.598404 0.436817 -1.038357 0.016484 0.066438 -0.024118 0.072576 0.016635 0.021935 -0.038400 0.062594 0.000901 -0.064287 0.021543 0.042744 8.912478 11.649370 -0.206442 1.310002 7.501111 -1.617731 7.586955 -0.000000 123 N 10.265083 0.874845 10.127744 -0.228704 32.509904 0.52071928E+03 0.12574301E+05 8.450398 7.387067 0.072521 2.051626 0.998207 27.735738 76.112940 0.645437 0.392981 -1.099705 -0.101978 -0.058407 0.093585 0.150230 -0.023985 0.026956 0.047982 -0.076285 -0.023563 -0.071257 -0.000388 0.071645 8.854497 7.319565 1.167246 -2.671925 10.185723 0.476470 9.058203 0.000001 124 N 5.226396 11.391162 0.146743 -0.144790 33.144950 0.48849121E+03 0.11632432E+05 8.713245 7.124421 -0.028222 2.013704 0.999347 27.156364 74.490342 0.660114 0.389649 -1.099842 -0.056005 0.186570 0.197780 0.277600 0.058576 0.076249 -0.223868 0.237095 -0.246798 -0.322605 0.140429 0.182176 9.983970 15.081574 1.592890 0.398517 7.622594 -2.529967 7.247743 0.000001 125 N 9.892351 3.201057 7.614002 -0.225042 32.130446 0.51182561E+03 0.12310836E+05 8.396473 7.332457 0.137002 2.074420 0.998573 27.595685 75.667833 0.646446 0.393920 -1.098655 -0.096923 0.092014 -0.067269 0.149619 0.032742 -0.020195 0.055058 -0.023041 0.077492 -0.074039 0.004878 0.069161 8.803327 8.030327 -1.838782 2.270692 9.554859 1.189081 8.824795 0.000000 126 N 5.648358 5.273700 5.695594 -0.144615 33.309766 0.48761824E+03 0.11604917E+05 8.753581 7.125567 0.017918 2.030279 0.999205 27.062806 74.180127 0.659104 0.390472 -1.099407 -0.013976 0.216551 0.174581 0.278511 0.022956 0.005304 -0.227534 0.311050 -0.142034 -0.321906 0.139091 0.182816 10.102121 15.448502 -0.474264 0.702670 7.183618 -2.640376 7.674244 0.000001 127 N 9.525045 9.716965 1.821974 -0.228704 32.509902 0.52071922E+03 0.12574300E+05 8.450397 7.387067 0.072521 2.051626 0.998207 27.735737 76.112935 0.645438 0.392981 -1.099705 0.101978 0.058407 -0.093585 0.150230 -0.023985 0.026956 0.047982 -0.076285 -0.023563 -0.071257 -0.000388 0.071645 8.854496 7.319564 1.167246 -2.671925 10.185722 0.476470 9.058202 0.000001 128 N 14.563732 -0.799352 11.802975 -0.144790 33.144949 0.48849119E+03 0.11632432E+05 8.713245 7.124421 -0.028222 2.013704 0.999347 27.156363 74.490341 0.660113 0.389649 -1.099842 0.056005 -0.186570 -0.197780 0.277600 0.058576 0.076249 -0.223868 0.237095 -0.246798 -0.322605 0.140429 0.182176 9.983971 15.081575 1.592890 0.398517 7.622594 -2.529968 7.247743 0.000001 129 N 9.897777 7.390753 4.335716 -0.225042 32.130440 0.51182549E+03 0.12310832E+05 8.396472 7.332456 0.137003 2.074420 0.998573 27.595682 75.667822 0.646446 0.393920 -1.098655 0.096923 -0.092014 0.067269 0.149619 0.032742 -0.020195 0.055058 -0.023041 0.077492 -0.074039 0.004878 0.069161 8.803326 8.030326 -1.838782 2.270692 9.554858 1.189081 8.824794 0.000000 130 N 14.141770 5.318110 6.254124 -0.144615 33.309757 0.48761808E+03 0.11604912E+05 8.753579 7.125565 0.017918 2.030279 0.999205 27.062802 74.180110 0.659104 0.390472 -1.099407 0.013976 -0.216551 -0.174581 0.278511 0.022956 0.005304 -0.227534 0.311050 -0.142034 -0.321906 0.139091 0.182816 10.102119 15.448498 -0.474264 0.702669 7.183616 -2.640375 7.674242 0.000001 131 O 11.844344 1.227235 6.237155 -0.601447 33.238318 0.55675478E+03 0.13488220E+05 8.099216 7.255291 0.656627 2.246127 0.997892 28.293998 74.420806 0.713080 0.354550 -1.143680 -0.001713 -0.014628 0.029640 0.033098 -0.017763 -0.007399 0.017021 -0.035396 -0.246072 -0.084314 0.015938 0.068376 8.551000 6.054819 -0.049957 -0.335200 13.301794 -0.060320 6.296388 -0.000003 132 O 11.869234 -0.434586 7.664191 -0.594364 31.514804 0.52912066E+03 0.12641626E+05 7.782520 7.053352 0.744901 2.286721 0.997024 27.755334 72.217529 0.727093 0.352588 -1.146626 0.002190 0.023713 -0.012713 0.026995 0.006498 -0.011625 -0.004535 0.100589 0.183554 -0.081406 0.016935 0.064471 8.138029 5.850374 -0.090118 -0.034208 6.274667 -0.777131 12.289046 -0.000003 133 O 13.515863 2.281184 9.373717 -0.559091 31.387298 0.52673049E+03 0.12523001E+05 7.688486 6.980215 0.916385 2.360617 0.997688 26.806215 68.726035 0.742687 0.346881 -1.155661 -0.018668 0.007934 0.004483 0.020773 0.012904 0.006751 0.029996 -0.078439 0.058905 -0.051167 -0.005651 0.056818 8.082920 7.675957 0.121819 0.831659 9.639479 1.939502 6.933323 0.000003 134 O 12.090464 3.848997 9.955071 -0.608937 33.796256 0.52020716E+03 0.12365703E+05 8.170917 6.962248 0.789915 2.288096 0.998263 28.016901 72.515989 0.737411 0.349425 -1.150168 0.009099 -0.015885 -0.004544 0.018862 -0.018980 0.002312 -0.056488 0.109179 -0.023710 -0.091044 0.026377 0.064668 8.939701 13.912161 -1.547241 1.397092 6.545901 0.148749 6.361041 0.000001 135 O 7.945784 9.364575 5.712563 -0.601447 33.238315 0.55675473E+03 0.13488218E+05 8.099216 7.255291 0.656627 2.246127 0.997892 28.293996 74.420801 0.713080 0.354550 -1.143680 0.001713 0.014628 -0.029640 0.033098 -0.017763 -0.007399 0.017021 -0.035396 -0.246072 -0.084314 0.015938 0.068376 8.551000 6.054819 -0.049957 -0.335200 13.301793 -0.060320 6.296388 -0.000003 136 O 7.920894 11.026396 4.285527 -0.594364 31.514804 0.52912067E+03 0.12641626E+05 7.782520 7.053352 0.744901 2.286721 0.997024 27.755334 72.217529 0.727093 0.352588 -1.146626 -0.002190 -0.023713 0.012713 0.026995 0.006498 -0.011625 -0.004535 0.100589 0.183555 -0.081406 0.016935 0.064471 8.138029 5.850374 -0.090118 -0.034208 6.274667 -0.777131 12.289046 -0.000003 137 O 6.274265 8.310626 2.576001 -0.559091 31.387299 0.52673052E+03 0.12523002E+05 7.688486 6.980215 0.916385 2.360617 0.997688 26.806215 68.726036 0.742687 0.346881 -1.155661 0.018668 -0.007934 -0.004483 0.020773 0.012904 0.006751 0.029996 -0.078439 0.058905 -0.051167 -0.005651 0.056818 8.082920 7.675957 0.121819 0.831659 9.639479 1.939502 6.933324 0.000003 138 O 7.699664 6.742813 1.994647 -0.608936 33.796251 0.52020707E+03 0.12365701E+05 8.170916 6.962247 0.789915 2.288096 0.998263 28.016899 72.515982 0.737411 0.349425 -1.150168 -0.009099 0.015885 0.004544 0.018862 -0.018980 0.002312 -0.056488 0.109179 -0.023710 -0.091044 0.026377 0.064668 8.939700 13.912159 -1.547241 1.397091 6.545900 0.148749 6.361040 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000157 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= 3398 The rms potential error without charges in kcal/mol is= 3.35263 The rms potential error with partial charges in kcal/mol is= 1.03626 The RRMSE value at monopole order= 0.30909 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.03768 The RRMSE value at monopole order with cloud penetration is= 0.30951 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.09202 The RRMSE value at dipole order= 0.32572 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.07987 The RRMSE value at dipole order with cloud penetration= 0.32209 ****************************************************** 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.