120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.354700 0.000000 0.000000 }, { -6.451630 12.823178 0.000000 }, { 1.451430 7.952421 11.862115 }] Zn 6.913513 4.586082 6.840763 0.897606 Zn 2.440982 7.342550 10.952409 0.897614 Zn 8.892617 3.366339 5.021352 0.898576 Zn 13.365148 0.609871 0.909706 0.898590 H 3.464866 4.078668 4.301203 0.107858 H 6.706740 6.836788 8.801689 0.175831 H 0.022531 18.263935 9.703210 0.141276 H 3.190270 18.360577 10.042467 0.107855 H -2.384515 17.040255 7.686651 0.175827 H 4.119048 5.724442 6.951199 0.141266 H -0.634815 13.803234 8.936917 0.107846 H 4.810004 6.714113 6.820716 0.175897 H 5.952560 7.230823 7.935755 0.141309 H 7.289951 8.636011 5.406752 0.107846 H -0.487780 17.162930 9.667624 0.175886 H -1.810981 16.757554 8.718655 0.141313 H 9.989316 8.904543 1.629855 0.107853 H 4.544492 8.169406 8.991483 0.175859 H 3.401937 7.334205 8.089962 0.141303 H 2.064548 10.207410 7.750706 0.107835 H -3.060987 17.457170 10.106522 0.175857 H -1.737786 18.181037 10.841973 0.141297 H 7.615664 17.565335 8.856255 0.107855 H -1.164251 19.243075 10.972456 0.175912 H 5.235448 7.672786 9.857418 0.141357 H 4.438200 1.546617 0.524305 0.107851 H 2.647756 6.383500 8.125549 0.175908 H -3.571297 17.842456 9.074518 0.141355 H 5.889634 16.696931 7.560912 0.107589 H 2.647760 13.938811 3.060426 0.178568 H 9.331969 2.511664 2.158905 0.143198 H 6.164230 2.415022 1.819648 0.107575 H 11.739015 3.735344 4.175464 0.178558 H 5.235452 15.051157 4.910916 0.143191 H 9.989315 6.972365 2.925198 0.107575 H 4.544496 14.061486 5.041399 0.178597 H 3.401940 13.544776 3.926360 0.143222 H 2.064549 12.139588 6.455363 0.107559 H 9.842280 3.612669 2.194491 0.178597 H 11.165481 4.018045 3.143460 0.143222 H -0.634816 11.871056 10.232260 0.107568 H 4.810008 12.606193 2.870632 0.178589 H 5.952563 13.441394 3.772153 0.143227 H 7.289952 10.568189 4.111409 0.107559 H 12.415487 3.318429 1.755593 0.178570 H 11.092286 2.594562 1.020142 0.143216 H 1.738836 3.210264 3.005860 0.107583 H 10.518751 1.532524 0.889659 0.178633 H 4.119052 13.102813 2.004697 0.143268 H 4.916300 19.228982 11.337810 0.107573 H 6.706744 14.392099 3.736566 0.178623 H 12.925797 2.933143 2.787597 0.143259 C 3.662810 3.548121 3.551517 -0.112151 C 6.179568 6.374310 8.963014 -0.288301 C 4.083684 18.218509 9.788855 -0.112153 C -2.208313 17.719039 7.847975 -0.288301 C -0.071907 13.086328 8.709165 -0.112185 C 4.986206 6.605517 7.509905 -0.288314 C 7.818401 8.680302 4.631207 -0.112188 C -1.014950 17.487832 9.301084 -0.288317 C 9.426408 8.842916 2.379540 -0.112190 C 4.368290 7.490621 8.830158 -0.288468 C 1.536098 10.941652 8.004318 -0.112183 C -2.533816 17.919648 9.945197 -0.288485 C 6.722250 17.745976 9.084008 -0.112148 C -1.340453 19.351671 10.283267 -0.288487 C 4.240256 2.038592 1.299851 -0.112150 C 3.174927 6.058599 8.492088 -0.288470 C 5.691690 17.227478 8.310598 -0.112661 C 3.174932 14.401289 2.899101 -0.286334 C 5.270816 2.557090 2.073260 -0.112659 C 11.562813 3.056560 4.014140 -0.286321 C 9.426407 7.689271 3.152950 -0.112687 C 4.368294 14.170082 4.352210 -0.286354 C 1.536099 12.095297 7.230908 -0.112686 C 10.369450 3.287767 2.561031 -0.286366 C -0.071908 11.932683 9.482575 -0.112689 C 4.986210 13.284978 3.031957 -0.286662 C 7.818402 9.833947 3.857797 -0.112682 C 11.888316 2.855951 1.916918 -0.286643 C 2.632250 3.029623 2.778107 -0.112657 C 10.694953 1.423928 1.578848 -0.286647 C 5.114244 18.737007 10.562264 -0.112657 C 6.179573 14.717000 3.370027 -0.286639 C 4.982330 3.283575 3.218310 -0.025929 C 6.091367 3.698855 4.146284 0.611747 C 4.372170 17.492024 8.643805 -0.025928 C 3.263133 17.076744 7.715831 0.611747 C 0.757465 13.180664 7.602192 -0.025931 C 0.884942 14.486295 6.865555 0.611759 C 8.597035 7.594935 4.259923 -0.025934 C 8.469558 6.289304 4.996560 0.611755 C 8.597036 9.902755 2.712747 -0.025935 C 8.469561 11.080114 1.784774 0.611748 C 0.757464 10.872844 9.149368 -0.025930 C 0.884939 9.695485 10.077341 0.611752 C 6.433764 18.529259 10.190980 -0.025930 C 7.542801 19.229942 10.927618 0.611749 C 2.920736 2.246340 1.671135 -0.025929 C 1.811699 1.545657 0.934497 0.611748 N 5.543186 5.430629 8.100520 0.095005 N 3.811309 6.498003 9.692653 0.095026 N 10.262944 2.521792 3.761595 0.089227 N 11.994821 1.454418 2.169462 0.089300 O 5.768244 4.307435 5.186235 -0.566888 O 2.099283 17.384601 8.042870 -0.566887 O 0.196066 15.442559 7.274561 -0.566886 O 7.671461 6.249477 5.954544 -0.566884 O -5.196263 11.064990 0.744822 -0.566882 O 1.683036 8.794172 9.750303 -0.566885 O 8.706652 19.044351 10.518612 -0.566886 O 2.134821 0.814811 -0.023487 -0.566884 O 3.586256 16.468164 6.675880 -0.568748 O 7.255217 3.390998 3.819245 -0.568745 O 9.158434 5.333040 4.587554 -0.568746 O 1.683039 14.526122 5.907571 -0.568748 O 0.196063 9.710609 11.117293 -0.568747 O 7.671464 11.981427 2.111812 -0.568742 O 0.647848 1.731248 1.343503 -0.568744 O 5.768249 12.008367 0.023487 -0.568742 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 Zn 6.913513 4.586082 6.840763 0.897606 79.992683 0.15520617E+04 0.47244424E+05 16.395042 13.821272 0.283889 1.976306 0.994143 44.788694 120.509842 0.435960 0.461550 -1.101107 -0.025437 0.015681 0.023382 0.037943 0.047010 0.070094 -0.043510 -0.047715 -0.023663 -0.113325 0.056341 0.056984 20.296798 21.140685 -2.014957 -3.006293 19.114860 1.851746 20.634850 -0.000202 2 Zn 2.440982 7.342550 10.952409 0.897614 79.992229 0.15520454E+04 0.47243766E+05 16.394937 13.821164 0.283898 1.976314 0.994143 44.788278 120.508204 0.435963 0.461547 -1.101109 0.025444 -0.015685 -0.023388 0.037953 0.047012 0.070094 -0.043509 -0.047718 -0.023673 -0.113327 0.056342 0.056985 20.296687 21.140757 -2.015620 -3.005885 19.114049 1.851423 20.635255 -0.000236 3 Zn 8.892617 3.366339 5.021352 0.898576 79.910875 0.15494796E+04 0.47154171E+05 16.395612 13.818872 0.278639 1.974424 0.994213 44.807850 120.613097 0.435493 0.462158 -1.100558 0.025649 -0.015811 -0.023576 0.038258 0.045864 0.068386 -0.042458 -0.046565 -0.023083 -0.110569 0.054962 0.055607 20.299605 21.142526 -2.012679 -3.002892 19.119023 1.849648 20.637266 -0.000109 4 Zn 13.365148 0.609871 0.909706 0.898590 79.910080 0.15494562E+04 0.47153210E+05 16.395417 13.818700 0.278655 1.974437 0.994212 44.807211 120.610476 0.435500 0.462154 -1.100562 -0.025653 0.015814 0.023582 0.038266 0.045868 0.068384 -0.042457 -0.046568 -0.023092 -0.110571 0.054963 0.055608 20.299365 21.142478 -2.013372 -3.002518 19.118060 1.849344 20.637557 -0.000073 5 H 3.464866 4.078668 4.301203 0.107858 1.310862 0.96892086E+01 0.99015244E+02 1.921274 1.775920 -1.152723 2.320868 0.996624 3.601488 10.028970 0.491024 1.220646 -0.722951 -0.009168 0.020766 0.026818 0.035135 -0.004993 -0.004002 0.007643 0.010703 -0.008274 -0.011092 -0.000891 0.011983 2.000531 1.733720 -0.002066 0.055905 1.861919 0.667117 2.405954 -0.000012 6 H 6.706740 6.836788 8.801689 0.175831 0.581004 0.35777158E+01 0.28696936E+02 1.152972 1.113292 -1.037176 2.454253 0.999915 2.653512 6.695128 0.587804 1.299104 -0.706902 0.030602 0.026984 -0.012671 0.042722 0.015867 -0.011497 0.008411 0.006806 -0.020730 -0.024041 0.003736 0.020305 1.171941 1.355552 0.119008 0.008921 1.078520 -0.086255 1.081750 0.003525 7 H 0.022531 18.263935 9.703210 0.141276 1.280728 0.10576451E+02 0.11055462E+03 1.865548 1.821409 -1.170203 2.282537 0.998296 3.846755 10.859104 0.498153 1.176268 -0.729155 -0.026912 -0.048311 0.023666 0.060152 -0.022295 0.000645 -0.013637 -0.038334 0.064423 -0.040577 0.007568 0.033009 1.889936 2.031904 0.048504 0.117105 2.010891 -0.102147 1.627012 0.000565 8 H 3.190270 18.360577 10.042467 0.107855 1.311036 0.96908056E+01 0.99036085E+02 1.921496 1.776109 -1.152721 2.320871 0.996623 3.601596 10.029645 0.490978 1.220705 -0.722940 -0.032739 0.005061 0.011706 0.035136 -0.001397 -0.005924 0.007786 0.009625 0.012455 -0.011094 -0.000890 0.011985 2.000772 2.852430 -0.039370 -0.055918 1.483269 0.136743 1.666618 -0.000013 9 H -2.384515 17.040255 7.686651 0.175827 0.580982 0.35775244E+01 0.28694866E+02 1.152915 1.113240 -1.037174 2.454253 0.999915 2.653472 6.694849 0.587839 1.299050 -0.706913 -0.007573 -0.041178 -0.008501 0.042723 0.006773 -0.004919 0.014947 -0.009834 -0.047049 -0.024041 0.003736 0.020305 1.171881 1.019360 0.039626 0.103260 1.303977 0.119017 1.192307 0.003520 10 H 4.119048 5.724442 6.951199 0.141266 1.280580 0.10574912E+02 0.11053477E+03 1.865410 1.821280 -1.170242 2.282516 0.998296 3.846769 10.859040 0.498168 1.176272 -0.729152 0.009929 0.058778 -0.008054 0.060153 -0.019273 -0.005293 -0.030872 0.009507 0.016119 -0.040579 0.007569 0.033010 1.889793 1.680330 0.201647 0.057427 1.955454 -0.007038 2.033594 0.000571 11 H -0.634815 13.803234 8.936917 0.107846 1.308491 0.96700821E+01 0.98795032E+02 1.920628 1.775405 -1.152842 2.320811 0.996621 3.603666 10.041760 0.490462 1.222351 -0.722523 -0.022673 0.025237 0.009112 0.035129 -0.005209 -0.009998 -0.001094 0.004492 0.000449 -0.011108 -0.000834 0.011942 1.999830 1.837043 -0.546715 -0.170235 2.557222 -0.021205 1.605225 -0.000013 12 H 4.810004 6.714113 6.820716 0.175897 0.581858 0.35845793E+01 0.28767056E+02 1.154424 1.114632 -1.037211 2.454245 0.999915 2.654044 6.699204 0.587209 1.299739 -0.706784 -0.010349 0.003266 -0.041314 0.042716 -0.014285 0.001385 -0.004219 -0.003484 0.057452 -0.024038 0.003744 0.020294 1.173445 1.040120 0.090426 -0.006511 1.106655 -0.088394 1.373559 0.003523 13 H 5.952560 7.230823 7.935755 0.141309 1.280756 0.10577569E+02 0.11057537E+03 1.866036 1.821892 -1.170331 2.282481 0.998295 3.847206 10.862792 0.497901 1.176768 -0.729037 0.031060 0.004509 0.051311 0.060149 0.010716 0.006645 0.025527 0.009844 -0.081823 -0.040528 0.007581 0.032947 1.890434 1.976756 0.125447 0.073477 1.732171 -0.196209 1.962375 0.000545 14 H 7.289951 8.636011 5.406752 0.107846 1.308606 0.96711460E+01 0.98809390E+02 1.920817 1.775563 -1.152676 2.320894 0.996624 3.603765 10.042469 0.490411 1.222434 -0.722505 -0.019221 0.000579 0.029399 0.035130 -0.007078 -0.008013 0.002804 -0.006110 0.004714 -0.011110 -0.000830 0.011940 2.000037 1.790832 0.081407 -0.585742 1.800794 -0.316382 2.408487 0.000029 15 H -0.487780 17.162930 9.667624 0.175886 0.581863 0.35846406E+01 0.28767771E+02 1.154450 1.114656 -1.037197 2.454250 0.999915 2.654082 6.699402 0.587189 1.299773 -0.706777 0.033377 -0.017459 0.020144 0.042716 -0.017428 0.001456 -0.010802 0.015607 0.014859 -0.024039 0.003746 0.020293 1.173471 1.216367 -0.108094 0.105014 1.284452 -0.074476 1.019594 0.003548 16 H -1.810981 16.757554 8.718655 0.141313 1.280653 0.10576450E+02 0.11056037E+03 1.865897 1.821763 -1.170353 2.282471 0.998295 3.847161 10.862379 0.497934 1.176725 -0.729046 -0.048041 0.005957 -0.035701 0.060149 0.029097 -0.004620 0.020467 0.020583 0.002201 -0.040535 0.007585 0.032950 1.890290 1.738431 -0.057877 0.225515 2.048471 0.013587 1.883968 0.000572 17 H 9.989316 8.904543 1.629855 0.107853 1.308594 0.96710524E+01 0.98808338E+02 1.920816 1.775562 -1.152657 2.320903 0.996624 3.603760 10.042498 0.490407 1.222445 -0.722503 0.022671 0.001157 -0.026809 0.035129 -0.007268 -0.008619 0.000088 0.001607 -0.008163 -0.011109 -0.000830 0.011939 2.000037 1.837223 0.050199 -0.570494 1.757649 -0.349651 2.405238 0.000011 18 H 4.544492 8.169406 8.991483 0.175859 0.581852 0.35845660E+01 0.28767065E+02 1.154450 1.114659 -1.037194 2.454254 0.999915 2.654068 6.699387 0.587176 1.299806 -0.706771 0.010348 0.039461 0.012671 0.042718 0.006708 -0.012691 0.006479 -0.029540 -0.020710 -0.024041 0.003747 0.020293 1.173472 1.040146 -0.040379 0.081177 1.397195 0.030890 1.083073 0.003622 19 H 3.401937 7.334205 8.089962 0.141303 1.280651 0.10576495E+02 0.11056109E+03 1.865906 1.821776 -1.170369 2.282463 0.998295 3.847192 10.862526 0.497927 1.176737 -0.729043 -0.031059 -0.045754 -0.023659 0.060149 0.002081 0.012435 0.005516 0.058585 0.064403 -0.040534 0.007585 0.032949 1.890298 1.976617 0.020309 0.143942 2.066877 -0.058695 1.627400 0.000497 20 H 2.064548 10.207410 7.750706 0.107835 1.308531 0.96704527E+01 0.98799952E+02 1.920685 1.775453 -1.152864 2.320799 0.996621 3.603730 10.042058 0.490448 1.222370 -0.722519 0.019219 -0.026975 -0.011704 0.035128 -0.004716 -0.009592 0.001750 -0.003540 0.012436 -0.011108 -0.000833 0.011941 1.999892 1.790711 -0.572697 -0.147165 2.542934 -0.011563 1.666029 -0.000030 21 H -3.060987 17.457170 10.106522 0.175857 0.581849 0.35845225E+01 0.28766515E+02 1.154427 1.114637 -1.037199 2.454252 0.999915 2.654039 6.699203 0.587196 1.299771 -0.706779 -0.033378 -0.025267 0.008502 0.042718 0.007968 -0.015571 -0.002333 -0.005024 -0.047017 -0.024040 0.003746 0.020294 1.173448 1.216345 0.138196 -0.060102 1.110123 -0.146040 1.193875 0.003597 22 H -1.737786 18.181037 10.841973 0.141297 1.280735 0.10577411E+02 0.11057346E+03 1.866028 1.821890 -1.170342 2.282477 0.998296 3.847207 10.862830 0.497896 1.176783 -0.729034 0.048037 0.035290 0.008049 0.060148 -0.015318 0.025154 0.018563 0.025223 0.016119 -0.040527 0.007581 0.032946 1.890425 1.738548 0.230612 0.032105 1.898282 -0.048149 2.034445 0.000461 23 H 7.615664 17.565335 8.856255 0.107855 1.310895 0.96895255E+01 0.99019464E+02 1.921322 1.775960 -1.152743 2.320858 0.996623 3.601542 10.029227 0.491013 1.220661 -0.722948 0.032738 -0.008906 -0.009129 0.035135 -0.004946 -0.003544 0.009416 0.005650 0.000540 -0.011091 -0.000891 0.011982 2.000582 2.852115 -0.036776 -0.057661 1.543946 0.161684 1.605685 -0.000031 24 H -1.164251 19.243075 10.972456 0.175912 0.580948 0.35772918E+01 0.28692685E+02 1.152893 1.113222 -1.037218 2.454256 0.999915 2.653360 6.694645 0.587826 1.299093 -0.706903 0.007572 -0.007776 0.041317 0.042719 -0.007122 0.004396 0.000641 0.025013 0.057470 -0.024042 0.003739 0.020303 1.171858 1.019346 0.080470 0.075870 1.124768 0.045438 1.371461 0.003597 25 H 5.235448 7.672786 9.857418 0.141357 1.280582 0.10574950E+02 0.11053513E+03 1.865403 1.821276 -1.170151 2.282580 0.998296 3.846528 10.858317 0.498172 1.176263 -0.729155 -0.009933 0.029771 -0.051312 0.060148 0.002423 -0.019841 -0.017465 -0.023145 -0.081831 -0.040575 0.007568 0.033006 1.889785 1.680325 -0.023477 0.208342 2.027253 0.022452 1.961776 0.000488 26 H 4.438200 1.546617 0.524305 0.107851 1.311074 0.96911712E+01 0.99040946E+02 1.921550 1.776155 -1.152742 2.320860 0.996622 3.601658 10.029938 0.490965 1.220722 -0.722936 0.009167 -0.016921 -0.029396 0.035135 -0.001803 -0.006140 0.005864 0.015038 0.004726 -0.011093 -0.000890 0.011983 2.000831 1.733963 0.052522 0.019344 1.858915 0.665925 2.409615 -0.000031 27 H 2.647756 6.383500 8.125549 0.175908 0.580930 0.35771324E+01 0.28690936E+02 1.152841 1.113174 -1.037213 2.454256 0.999915 2.653330 6.694400 0.587861 1.299039 -0.706914 -0.030601 0.021969 -0.020147 0.042720 -0.016661 0.010310 0.003538 0.018679 0.014887 -0.024042 0.003738 0.020304 1.171804 1.355380 -0.036936 0.113450 1.141770 -0.060215 1.018263 0.003596 28 H -3.571297 17.842456 9.074518 0.141355 1.280399 0.10573046E+02 0.11051059E+03 1.865237 1.821121 -1.170191 2.282565 0.998296 3.846481 10.858060 0.498188 1.176275 -0.729151 0.026911 -0.040237 0.035702 0.060149 0.009066 -0.020382 -0.005125 -0.059072 0.002196 -0.040577 0.007569 0.033008 1.889614 2.031542 0.089875 0.089340 1.753882 -0.207503 1.883418 0.000499 29 H 5.889634 16.696931 7.560912 0.107589 1.310630 0.96867450E+01 0.98972889E+02 1.920118 1.774981 -1.150512 2.321488 0.996660 3.601066 10.023323 0.491504 1.219666 -0.723176 0.009215 -0.020759 -0.026728 0.035075 -0.005059 -0.004067 0.007801 0.010763 -0.008282 -0.011266 -0.000884 0.012150 1.999224 1.732813 -0.002068 0.055846 1.860748 0.666344 2.404109 0.000132 30 H 2.647760 13.938811 3.060426 0.178568 0.579609 0.35666727E+01 0.28584700E+02 1.150557 1.111036 -1.037209 2.454742 0.999917 2.648724 6.679094 0.588859 1.297850 -0.707111 -0.030521 -0.026725 0.012883 0.042565 0.015701 -0.011627 0.008029 0.006893 -0.021379 -0.023779 0.003401 0.020378 1.169435 1.352425 0.118752 0.008868 1.076396 -0.086011 1.079484 0.002954 31 H 9.331969 2.511664 2.158905 0.143198 1.276499 0.10533683E+02 0.11000964E+03 1.862697 1.818779 -1.175261 2.281486 0.998273 3.838027 10.834004 0.498018 1.177635 -0.728853 0.026303 0.048300 -0.023805 0.059929 -0.022340 0.000892 -0.013843 -0.037535 0.064033 -0.040281 0.007160 0.033121 1.886979 2.028570 0.048360 0.116968 2.007573 -0.101976 1.624793 0.000391 32 H 6.164230 2.415022 1.819648 0.107575 1.310830 0.96885787E+01 0.98996866E+02 1.920378 1.775202 -1.150520 2.321485 0.996659 3.601208 10.024168 0.491448 1.219739 -0.723161 0.032657 -0.005045 -0.011764 0.035075 -0.001414 -0.006032 0.007878 0.009862 0.012469 -0.011268 -0.000883 0.012152 1.999507 2.850155 -0.039300 -0.055852 1.482580 0.136644 1.665787 0.000131 33 H 11.739015 3.735344 4.175464 0.178558 0.579593 0.35665256E+01 0.28583084E+02 1.150508 1.110992 -1.037204 2.454741 0.999917 2.648699 6.678871 0.588891 1.297800 -0.707121 0.007246 0.041071 0.008514 0.042566 0.006681 -0.005017 0.014855 -0.010579 -0.046179 -0.023780 0.003400 0.020379 1.169385 1.017322 0.039578 0.102937 1.301199 0.118628 1.189634 0.002950 34 H 5.235452 15.051157 4.910916 0.143191 1.276356 0.10532200E+02 0.10999054E+03 1.862563 1.818653 -1.175300 2.281465 0.998273 3.838049 10.833968 0.498033 1.177638 -0.728851 -0.009746 -0.058505 0.008584 0.059929 -0.019285 -0.004970 -0.030701 0.009238 0.017347 -0.040283 0.007160 0.033123 1.886839 1.677883 0.201120 0.057439 1.952278 -0.007109 2.030357 0.000387 35 H 9.989315 6.972365 2.925198 0.107575 1.308264 0.96676644E+01 0.98753388E+02 1.919485 1.774477 -1.150626 2.321433 0.996658 3.603255 10.036178 0.490936 1.221379 -0.722746 0.022688 -0.025137 -0.009119 0.035068 -0.005342 -0.010121 -0.001092 0.004524 0.000332 -0.011282 -0.000827 0.012109 1.998538 1.835941 -0.546067 -0.170084 2.555245 -0.021230 1.604427 0.000131 36 H 4.544496 14.061486 5.041399 0.178597 0.580458 0.35735006E+01 0.28654457E+02 1.152014 1.112382 -1.037260 2.454722 0.999917 2.649297 6.683312 0.588251 1.298509 -0.706988 0.010155 -0.002998 0.041222 0.042560 -0.013972 0.001369 -0.004090 -0.002880 0.057971 -0.023778 0.003409 0.020369 1.170946 1.038005 0.090107 -0.006371 1.104314 -0.088136 1.370518 0.002949 37 H 3.401940 13.544776 3.926360 0.143222 1.276565 0.10535188E+02 0.11003522E+03 1.863207 1.819282 -1.175489 2.281378 0.998272 3.838537 10.837835 0.497769 1.178119 -0.728739 -0.031323 -0.004846 -0.050858 0.059926 0.011121 0.006436 0.025299 0.009690 -0.081470 -0.040235 0.007174 0.033062 1.887499 1.973574 0.125283 0.073323 1.729763 -0.195749 1.959160 0.000372 38 H 2.064549 12.139588 6.455363 0.107559 1.308392 0.96688406E+01 0.98769240E+02 1.919698 1.774654 -1.150461 2.321519 0.996660 3.603359 10.036939 0.490879 1.221474 -0.722726 0.019172 -0.000658 -0.029361 0.035072 -0.007158 -0.008161 0.002826 -0.006141 0.004970 -0.011284 -0.000825 0.012108 1.998772 1.789766 0.081259 -0.585072 1.799816 -0.316018 2.406733 0.000163 39 H 9.842280 3.612669 2.194491 0.178597 0.580454 0.35734899E+01 0.28654465E+02 1.152030 1.112397 -1.037229 2.454738 0.999917 2.649308 6.683439 0.588231 1.298548 -0.706980 -0.033429 0.017344 -0.019825 0.042560 -0.017486 0.001696 -0.010455 0.015664 0.014123 -0.023777 0.003410 0.020367 1.170961 1.213764 -0.107779 0.104787 1.281501 -0.074301 1.017619 0.002965 40 H 11.165481 4.018045 3.143460 0.143222 1.276446 0.10533914E+02 0.11001833E+03 1.863065 1.819151 -1.175397 2.281423 0.998272 3.838471 10.837395 0.497797 1.178091 -0.728745 0.047879 -0.005357 0.035637 0.059926 0.029051 -0.004529 0.020453 0.019902 0.000851 -0.040239 0.007175 0.033063 1.887352 1.735838 -0.057587 0.224981 2.045270 0.013523 1.880948 0.000386 41 H -0.634816 11.871056 10.232260 0.107568 1.308325 0.96682216E+01 0.98761112E+02 1.919613 1.774582 -1.150415 2.321543 0.996660 3.603263 10.036506 0.490896 1.221453 -0.722730 -0.022688 -0.001111 0.026722 0.035072 -0.007332 -0.008791 0.000075 0.001681 -0.008171 -0.011284 -0.000825 0.012109 1.998679 1.836066 0.050090 -0.569814 1.756639 -0.349233 2.403331 0.000177 42 H 4.810008 12.606193 2.870632 0.178589 0.580425 0.35732840E+01 0.28652438E+02 1.152006 1.112378 -1.037250 2.454738 0.999917 2.649253 6.683284 0.588225 1.298580 -0.706975 -0.010152 -0.039273 -0.012883 0.042561 0.006573 -0.012404 0.006767 -0.029325 -0.021357 -0.023776 0.003409 0.020367 1.170936 1.038005 -0.040130 0.080930 1.394018 0.030824 1.080784 0.002918 43 H 5.952563 13.441394 3.772153 0.143227 1.276311 0.10532588E+02 0.11000141E+03 1.862968 1.819067 -1.175389 2.281448 0.998272 3.838291 10.836858 0.497794 1.178131 -0.728736 0.031322 0.045202 0.023799 0.059922 0.001733 0.012730 0.005383 0.058175 0.064019 -0.040235 0.007175 0.033061 1.887250 1.973313 0.020232 0.143712 2.063331 -0.058644 1.625105 0.000444 44 H 7.289952 10.568189 4.111409 0.107559 1.308243 0.96674491E+01 0.98750415E+02 1.919450 1.774446 -1.150611 2.321438 0.996658 3.603215 10.035953 0.490946 1.221364 -0.722750 -0.019168 0.026909 0.011762 0.035070 -0.004823 -0.009723 0.001807 -0.003656 0.012451 -0.011283 -0.000827 0.012110 1.998499 1.789542 -0.571965 -0.147036 2.540854 -0.011570 1.665102 0.000145 45 H 12.415487 3.318429 1.755593 0.178570 0.580439 0.35733738E+01 0.28653245E+02 1.152009 1.112380 -1.037273 2.454722 0.999917 2.649277 6.683284 0.588236 1.298552 -0.706981 0.033431 0.024927 -0.008516 0.042561 0.008213 -0.015533 -0.002204 -0.004427 -0.046146 -0.023777 0.003408 0.020369 1.170939 1.213740 0.137862 -0.059896 1.107885 -0.145571 1.191194 0.002902 46 H 11.092286 2.594562 1.020142 0.143216 1.276460 0.10534181E+02 0.11002244E+03 1.863138 1.819225 -1.175477 2.281399 0.998272 3.838412 10.837488 0.497763 1.178157 -0.728731 -0.047876 -0.035002 -0.008582 0.059924 -0.015220 0.025148 0.018196 0.025401 0.017349 -0.040232 0.007172 0.033060 1.887426 1.735903 0.229997 0.032169 1.895219 -0.048126 2.031156 0.000432 47 H 1.738836 3.210264 3.005860 0.107583 1.310601 0.96864606E+01 0.98969066E+02 1.920075 1.774945 -1.150490 2.321498 0.996660 3.601017 10.023077 0.491514 1.219652 -0.723180 -0.032656 0.008966 0.009136 0.035075 -0.005040 -0.003602 0.009526 0.005845 0.000421 -0.011266 -0.000885 0.012151 1.999177 2.849609 -0.036741 -0.057571 1.543114 0.161546 1.604809 0.000146 48 H 10.518751 1.532524 0.889659 0.178633 0.579546 0.35662061E+01 0.28580035E+02 1.150475 1.110965 -1.037262 2.454740 0.999917 2.648567 6.678597 0.588877 1.297853 -0.707110 -0.007245 0.007722 -0.041224 0.042562 -0.007175 0.004273 0.000598 0.024145 0.057988 -0.023777 0.003401 0.020377 1.169350 1.017302 0.080188 0.075698 1.122346 0.045200 1.368401 0.002909 49 H 4.119052 13.102813 2.004697 0.143268 1.276275 0.10531402E+02 0.10998019E+03 1.862499 1.818599 -1.175196 2.281548 0.998273 3.837685 10.832863 0.498034 1.177657 -0.728848 0.009748 -0.030160 0.050854 0.059923 0.002731 -0.019727 -0.017171 -0.023700 -0.081479 -0.040277 0.007159 0.033118 1.886772 1.677828 -0.023266 0.207846 2.024006 0.022383 1.958480 0.000444 50 H 4.916300 19.228982 11.337810 0.107573 1.310794 0.96882323E+01 0.98992221E+02 1.920325 1.775157 -1.150492 2.321498 0.996659 3.601148 10.023872 0.491461 1.219721 -0.723166 -0.009214 0.016840 0.029357 0.035076 -0.001838 -0.006227 0.005986 0.015187 0.004989 -0.011269 -0.000884 0.012152 1.999450 1.732995 0.052461 0.019313 1.857645 0.665102 2.407710 0.000147 51 H 6.706744 14.392099 3.736566 0.178623 0.579530 0.35660611E+01 0.28578435E+02 1.150427 1.110920 -1.037257 2.454739 0.999917 2.648541 6.678368 0.588909 1.297802 -0.707121 0.030521 -0.022067 0.019827 0.042563 -0.016718 0.010106 0.003165 0.018736 0.014143 -0.023778 0.003400 0.020377 1.169300 1.352252 -0.036886 0.113188 1.139354 -0.060088 1.016293 0.002903 52 H 12.925797 2.933143 2.787597 0.143259 1.276127 0.10529875E+02 0.10996056E+03 1.862365 1.818474 -1.175241 2.281526 0.998273 3.837703 10.832835 0.498047 1.177666 -0.728844 -0.026301 0.040362 -0.035638 0.059924 0.009314 -0.020328 -0.005196 -0.058592 0.000843 -0.040279 0.007159 0.033120 1.886633 2.028184 0.089798 0.089153 1.751359 -0.206989 1.880357 0.000446 53 C 3.662810 3.548121 3.551517 -0.112151 37.011642 0.43184521E+03 0.10177341E+05 9.777902 6.996430 -0.019077 1.960813 0.999633 29.770282 86.845270 0.611426 0.425066 -1.054411 0.003272 -0.017680 -0.022019 0.028428 -0.013841 -0.011582 0.008550 -0.027153 0.034568 -0.026725 0.001237 0.025489 12.328259 17.206373 2.917580 5.120974 7.989192 4.581646 11.789211 -0.000028 54 C 6.179568 6.374310 8.963014 -0.288301 25.505955 0.43683974E+03 0.10467783E+05 7.839382 7.191245 -0.490567 1.796589 0.998549 32.825097 100.997095 0.575780 0.443933 -1.028767 -0.114789 0.040064 -0.049697 0.131344 0.066007 -0.057412 0.029120 -0.010046 -0.058236 -0.103198 0.022938 0.080260 8.527632 9.426880 0.112610 -1.601141 7.626645 0.110503 8.529372 0.054988 55 C 4.083684 18.218509 9.788855 -0.112153 37.012267 0.43184857E+03 0.10177477E+05 9.778104 6.996499 -0.019094 1.960807 0.999633 29.770695 86.847729 0.611415 0.425071 -1.054404 0.027661 -0.001387 -0.006416 0.028429 -0.010691 -0.017821 -0.009615 0.023306 -0.016584 -0.026725 0.001222 0.025502 12.328610 16.056414 3.288258 5.013584 7.969660 4.959364 12.959755 -0.000023 56 C -2.208313 17.719039 7.847975 -0.288301 25.506270 0.43684770E+03 0.10467990E+05 7.839390 7.191283 -0.490568 1.796588 0.998549 32.825026 100.995960 0.575783 0.443929 -1.028772 0.030481 0.011897 0.127204 0.131345 0.022808 -0.029811 0.045540 -0.048004 -0.238626 -0.103174 0.022943 0.080230 8.527624 8.107761 -0.858544 -0.788606 9.324784 1.250097 8.150328 0.054956 57 C -0.071907 13.086328 8.709165 -0.112185 37.032919 0.43214486E+03 0.10186668E+05 9.783683 7.000150 -0.019285 1.960737 0.999633 29.775969 86.885394 0.611064 0.425223 -1.054262 0.017255 -0.022299 -0.003741 0.028443 -0.013011 -0.002697 0.017091 0.011183 -0.045596 -0.026308 0.000740 0.025568 12.336371 7.512195 -0.911732 -2.496517 17.314284 -6.798058 12.182634 -0.000026 58 C 4.986206 6.605517 7.509905 -0.288314 25.503059 0.43675696E+03 0.10465611E+05 7.839224 7.190769 -0.490507 1.796599 0.998549 32.827527 101.013359 0.575757 0.443958 -1.028722 -0.087368 -0.078089 0.059332 0.131345 -0.064626 0.020056 -0.001146 -0.006240 0.225465 -0.103344 0.023107 0.080237 8.527554 7.899023 -0.508288 -0.917201 7.648873 0.762517 10.034766 0.055015 59 C 7.818401 8.680302 4.631207 -0.112188 37.032669 0.43214150E+03 0.10186583E+05 9.783619 7.000097 -0.019262 1.960744 0.999633 29.776159 86.886315 0.611069 0.425220 -1.054263 0.013698 0.003219 -0.024720 0.028444 0.006415 -0.014615 0.011714 0.022594 0.043096 -0.026329 0.000738 0.025592 12.336270 6.966225 -1.525649 -2.018177 18.278136 -6.219074 11.764450 -0.000035 60 C -1.014950 17.487832 9.301084 -0.288317 25.503276 0.43676225E+03 0.10465781E+05 7.839290 7.190827 -0.490528 1.796591 0.998549 32.827835 101.014844 0.575752 0.443960 -1.028720 0.003060 0.130051 0.018166 0.131349 -0.062726 0.009476 -0.039481 0.101103 0.090917 -0.103371 0.023167 0.080203 8.527634 9.768686 -1.352785 -0.579880 7.979767 0.271663 7.834451 0.054771 61 C 9.426408 8.842916 2.379540 -0.112190 37.033082 0.43214616E+03 0.10186729E+05 9.783729 7.000159 -0.019268 1.960741 0.999633 29.776305 86.887160 0.611062 0.425223 -1.054260 -0.017260 -0.005011 0.022048 0.028445 0.002462 -0.013073 0.006099 0.037931 0.034718 -0.026329 0.000739 0.025589 12.336437 7.512253 -1.962952 -1.791830 17.700218 -6.639628 11.796841 -0.000062 62 C 4.368290 7.490621 8.830158 -0.288468 25.505094 0.43680530E+03 0.10467091E+05 7.839726 7.191234 -0.490548 1.796566 0.998549 32.829587 101.022241 0.575728 0.443967 -1.028714 0.087368 -0.084541 0.049698 0.131340 0.043150 -0.052198 0.037687 -0.100817 -0.058227 -0.103386 0.023164 0.080222 8.528121 7.899522 -0.655552 -0.818773 9.155296 1.380860 8.529545 0.056313 63 C 1.536098 10.941652 8.004318 -0.112183 37.032829 0.43214279E+03 0.10186610E+05 9.783670 7.000129 -0.019279 1.960740 0.999633 29.775949 86.885394 0.611065 0.425222 -1.054262 -0.013700 0.024087 0.006410 0.028442 -0.015929 0.000368 0.019871 0.002744 -0.016453 -0.026307 0.000739 0.025567 12.336368 6.966236 -1.287249 -2.177973 17.074636 -6.713457 12.968231 -0.000052 64 C -2.533816 17.919648 9.945197 -0.288485 25.504913 0.43680107E+03 0.10466960E+05 7.839700 7.191213 -0.490533 1.796571 0.998550 32.829329 101.021187 0.575728 0.443968 -1.028713 -0.003071 0.032582 -0.127188 0.131331 0.032647 -0.054470 0.005623 -0.008771 -0.238641 -0.103362 0.023104 0.080258 8.528088 9.769168 -0.022565 -1.471864 7.664943 0.142184 8.150153 0.056573 65 C 6.722250 17.745976 9.084008 -0.112148 37.011626 0.43184399E+03 0.10177311E+05 9.777909 6.996422 -0.019079 1.960812 0.999633 29.770285 86.845421 0.611425 0.425066 -1.054411 -0.027660 0.005411 0.003717 0.028428 -0.012400 -0.016676 -0.005677 0.013691 -0.045396 -0.026725 0.001237 0.025487 12.328283 16.055930 3.388657 4.945960 8.754436 5.281521 12.174485 -0.000054 66 C -1.340453 19.351671 10.283267 -0.288487 25.508496 0.43689992E+03 0.10469592E+05 7.839947 7.191786 -0.490538 1.796572 0.998549 32.827230 101.005602 0.575752 0.443938 -1.028763 -0.030480 -0.113156 -0.059321 0.131348 -0.036210 0.009751 -0.017971 0.106706 0.225441 -0.103213 0.022948 0.080266 8.528270 8.108462 -0.403477 -1.093968 7.441826 0.476804 10.034523 0.056524 67 C 4.240256 2.038592 1.299851 -0.112150 37.012320 0.43184812E+03 0.10177469E+05 9.778124 6.996497 -0.019094 1.960807 0.999633 29.770712 86.847943 0.611415 0.425071 -1.054404 -0.003273 0.013658 0.024718 0.028429 -0.005433 -0.017215 0.007380 -0.024281 0.043161 -0.026724 0.001223 0.025501 12.328656 17.206940 3.629145 4.644341 8.021455 4.595014 11.757574 -0.000048 68 C 3.174927 6.058599 8.492088 -0.288470 25.508638 0.43690362E+03 0.10469661E+05 7.839882 7.191755 -0.490533 1.796576 0.998549 32.826980 101.003445 0.575763 0.443931 -1.028771 0.114791 0.061193 -0.018184 0.131347 -0.078152 0.039225 0.008694 0.039714 0.090997 -0.103188 0.022951 0.080238 8.528179 9.427634 -1.524010 -0.504093 8.321779 0.396064 7.835124 0.056481 69 C 5.691690 17.227478 8.310598 -0.112661 37.028532 0.43210525E+03 0.10184550E+05 9.778831 6.997074 -0.018495 1.960688 0.999634 29.781871 86.871074 0.611616 0.424888 -1.054568 -0.003158 0.017631 0.022084 0.028435 -0.013915 -0.011678 0.008915 -0.026739 0.034185 -0.026546 0.000739 0.025807 12.329781 17.211597 2.918423 5.122533 7.989135 4.580824 11.788611 0.000078 70 C 3.174932 14.401289 2.899101 -0.286334 25.526261 0.43721945E+03 0.10475396E+05 7.829885 7.183208 -0.486482 1.797755 0.998551 32.833433 100.897149 0.577652 0.442556 -1.029935 0.114369 -0.041423 0.047908 0.130734 0.064444 -0.057888 0.027415 -0.009151 -0.059712 -0.101532 0.021746 0.079785 8.516489 9.413599 0.113364 -1.597669 7.617493 0.111617 8.518375 0.048741 71 C 5.270816 2.557090 2.073260 -0.112659 37.028932 0.43210521E+03 0.10184587E+05 9.778991 6.997110 -0.018507 1.960685 0.999634 29.782197 86.873256 0.611608 0.424893 -1.054562 -0.027698 0.001390 0.006280 0.028435 -0.010646 -0.017985 -0.009266 0.023746 -0.016359 -0.026545 0.000725 0.025820 12.330075 16.055603 3.289487 5.015543 7.971327 4.961241 12.963295 0.000079 72 C 11.562813 3.056560 4.014140 -0.286321 25.526446 0.43722436E+03 0.10475504E+05 7.829832 7.183191 -0.486487 1.797754 0.998551 32.833263 100.895358 0.577662 0.442549 -1.029943 -0.028210 -0.011681 -0.127120 0.130736 0.021755 -0.030273 0.044999 -0.050487 -0.232822 -0.101508 0.021751 0.079757 8.516410 8.098919 -0.855998 -0.786867 9.311667 1.248072 8.138644 0.048689 73 C 9.426407 7.689271 3.152950 -0.112687 37.049648 0.43240246E+03 0.10193808E+05 9.784588 7.000774 -0.018702 1.960615 0.999634 29.787471 86.910985 0.611255 0.425045 -1.054419 -0.017161 0.022390 0.003692 0.028451 -0.013272 -0.003032 0.016947 0.011217 -0.045492 -0.026131 0.000246 0.025885 12.337862 7.512516 -0.909812 -2.497453 17.315156 -6.800660 12.185915 0.000072 74 C 4.368294 14.170082 4.352210 -0.286354 25.523227 0.43713383E+03 0.10473143E+05 7.829709 7.182714 -0.486462 1.797753 0.998552 32.835805 100.913279 0.577630 0.442582 -1.029890 0.088395 0.076061 -0.059096 0.130734 -0.062925 0.019372 -0.000202 -0.003633 0.225871 -0.101674 0.021916 0.079758 8.516389 7.888412 -0.508553 -0.915024 7.640261 0.760241 10.020494 0.048675 75 C 1.536099 12.095297 7.230908 -0.112686 37.048833 0.43239152E+03 0.10193491E+05 9.784394 7.000634 -0.018636 1.960638 0.999634 29.787407 86.910696 0.611268 0.425039 -1.054422 -0.013715 -0.003356 0.024698 0.028449 0.006115 -0.014902 0.011688 0.022305 0.043434 -0.026152 0.000242 0.025910 12.337584 6.966334 -1.527021 -2.016865 18.282841 -6.219818 11.763577 0.000074 76 C 10.369450 3.287767 2.561031 -0.286366 25.523608 0.43714312E+03 0.10473425E+05 7.829784 7.182784 -0.486489 1.797744 0.998551 32.836221 100.914960 0.577627 0.442581 -1.029890 -0.002238 -0.129159 -0.020103 0.130733 -0.062609 0.009929 -0.037436 0.100892 0.086578 -0.101690 0.021969 0.079721 8.516479 9.754450 -1.350329 -0.579099 7.969182 0.269800 7.825805 0.048378 77 C -0.071908 11.932683 9.482575 -0.112689 37.048998 0.43239480E+03 0.10193585E+05 9.784427 7.000672 -0.018632 1.960639 0.999634 29.787442 86.910769 0.611265 0.425040 -1.054422 0.017163 0.005091 -0.022111 0.028450 0.002250 -0.013444 0.006022 0.037806 0.034341 -0.026153 0.000242 0.025910 12.337615 7.512438 -1.964510 -1.790385 17.704473 -6.640385 11.795933 0.000095 78 C 4.986210 13.284978 3.031957 -0.286662 25.527177 0.43722741E+03 0.10475981E+05 7.830633 7.183581 -0.486519 1.797698 0.998552 32.839485 100.928583 0.577581 0.442594 -1.029879 -0.088385 0.083553 -0.047913 0.130723 0.041859 -0.050869 0.038882 -0.098845 -0.059695 -0.101695 0.021956 0.079740 8.517433 7.889344 -0.653571 -0.818387 9.143964 1.377315 8.518991 0.047276 79 C 7.818402 9.833947 3.857797 -0.112682 37.049110 0.43239631E+03 0.10193616E+05 9.784457 7.000702 -0.018684 1.960622 0.999634 29.787243 86.909785 0.611262 0.425043 -1.054422 0.013718 -0.024120 -0.006275 0.028449 -0.016081 -0.000017 0.019865 0.002408 -0.016224 -0.026132 0.000243 0.025889 12.337666 6.966347 -1.285494 -2.178744 17.075037 -6.715929 12.971615 0.000096 80 C 11.888316 2.855951 1.916918 -0.286643 25.526633 0.43721452E+03 0.10475597E+05 7.830534 7.183486 -0.486497 1.797706 0.998552 32.839016 100.926819 0.577583 0.442596 -1.029878 0.002248 -0.030460 0.127106 0.130724 0.033023 -0.054183 0.006284 -0.005570 -0.232838 -0.101679 0.021901 0.079778 8.517313 9.755340 -0.022827 -1.469450 7.657685 0.141542 8.138914 0.047602 81 C 2.632250 3.029623 2.778107 -0.112657 37.028175 0.43210139E+03 0.10184428E+05 9.778744 6.997029 -0.018486 1.960692 0.999634 29.781710 86.870235 0.611621 0.424887 -1.054570 0.027697 -0.005284 -0.003668 0.028434 -0.012573 -0.016698 -0.005310 0.014092 -0.045292 -0.026547 0.000738 0.025809 12.329646 16.054919 3.389968 4.947781 8.756350 5.283480 12.177669 0.000100 82 C 10.694953 1.423928 1.578848 -0.286647 25.530343 0.43731588E+03 0.10478303E+05 7.830814 7.184089 -0.486476 1.797717 0.998552 32.836975 100.911502 0.577605 0.442567 -1.029927 0.028209 0.113155 0.059089 0.130734 -0.036230 0.008603 -0.017773 0.102403 0.225851 -0.101536 0.021740 0.079796 8.517536 8.100136 -0.402887 -1.091052 7.431705 0.476019 10.020768 0.047685 83 C 5.114244 18.737007 10.562264 -0.112657 37.028702 0.43210319E+03 0.10184518E+05 9.778926 6.997081 -0.018499 1.960688 0.999634 29.782077 86.872555 0.611611 0.424891 -1.054563 0.003159 -0.013736 -0.024696 0.028435 -0.005493 -0.017322 0.007647 -0.023622 0.043514 -0.026546 0.000724 0.025822 12.329971 17.211835 3.630159 4.645573 8.021393 4.594151 11.756686 0.000101 84 C 6.179573 14.717000 3.370027 -0.286639 25.530562 0.43732164E+03 0.10478437E+05 7.830774 7.184084 -0.486484 1.797715 0.998552 32.836820 100.909811 0.577614 0.442561 -1.029935 -0.114368 -0.060058 0.020114 0.130735 -0.077998 0.037599 0.007371 0.039652 0.086623 -0.101512 0.021746 0.079766 8.517473 9.414922 -1.521191 -0.502142 8.310589 0.396316 7.826908 0.047601 85 C 4.982330 3.283575 3.218310 -0.025929 39.668353 0.43215301E+03 0.10059053E+05 10.094328 6.862579 0.011166 2.007859 0.999319 27.128948 75.483971 0.643899 0.408666 -1.078316 -0.037401 -0.018448 -0.028197 0.050341 0.000905 -0.005595 -0.004767 -0.013110 -0.009672 -0.010093 -0.000358 0.010451 13.729897 18.771933 3.172512 7.001984 7.865088 5.137015 14.552670 -0.000186 86 C 6.091367 3.698855 4.146284 0.611747 24.881480 0.24415157E+03 0.50249200E+04 7.908089 5.544963 -0.060521 2.039211 0.999556 22.112707 61.694907 0.630184 0.472247 -1.019768 0.045965 0.016109 0.038759 0.062246 0.009732 -0.034556 -0.064097 -0.136958 -0.074927 -0.084171 -0.030309 0.114480 10.217164 13.447445 1.113717 3.582285 6.144576 3.440096 11.059472 -0.000083 87 C 4.372170 17.492024 8.643805 -0.025928 39.668300 0.43215233E+03 0.10059032E+05 10.094316 6.862571 0.011164 2.007859 0.999319 27.128932 75.483886 0.643900 0.408666 -1.078316 0.037303 0.018509 0.028287 0.050342 0.000888 -0.005583 -0.004758 -0.013132 -0.009737 -0.010093 -0.000358 0.010451 13.729882 18.772053 3.172530 7.001957 7.865001 5.136928 14.552593 -0.000188 88 C 3.263133 17.076744 7.715831 0.611747 24.881481 0.24415152E+03 0.50249184E+04 7.908088 5.544961 -0.060521 2.039211 0.999556 22.112705 61.694885 0.630184 0.472247 -1.019768 -0.045600 -0.016334 -0.039095 0.062246 0.009729 -0.034535 -0.064020 -0.137174 -0.074651 -0.084170 -0.030310 0.114480 10.217165 13.448440 1.113604 3.582241 6.144335 3.439663 11.058718 -0.000082 89 C 0.757465 13.180664 7.602192 -0.025931 39.669310 0.43213283E+03 0.10058793E+05 10.095527 6.862929 0.011160 2.007859 0.999319 27.130771 75.497842 0.643790 0.408727 -1.078241 -0.000332 -0.041925 0.027866 0.050342 -0.000640 0.005910 0.004351 0.012556 0.009571 -0.009890 -0.000341 0.010231 13.732681 7.521390 -0.388343 -2.849576 21.234498 -7.699111 12.442155 -0.000186 90 C 0.884942 14.486295 6.865555 0.611759 24.882410 0.24414532E+03 0.50247983E+04 7.908561 5.544992 -0.060483 2.039227 0.999556 22.112885 61.697020 0.630161 0.472264 -1.019751 0.006268 0.054200 -0.029959 0.062245 0.015440 0.071968 0.040714 0.111519 0.062349 -0.083947 -0.030298 0.114245 10.218420 6.725729 -0.491582 -2.654163 14.658006 -4.012917 9.271526 -0.000087 91 C 8.597035 7.594935 4.259923 -0.025934 39.669379 0.43213316E+03 0.10058807E+05 10.095556 6.862942 0.011150 2.007857 0.999319 27.130784 75.498023 0.643788 0.408728 -1.078239 0.000233 0.041986 -0.027776 0.050343 -0.000641 0.005909 0.004336 0.012596 0.009507 -0.009890 -0.000343 0.010233 13.732734 7.521356 -0.388262 -2.849624 21.234522 -7.699177 12.442325 -0.000191 92 C 8.469558 6.289304 4.996560 0.611755 24.882478 0.24414587E+03 0.50248134E+04 7.908582 5.545002 -0.060491 2.039224 0.999556 22.112913 61.697158 0.630159 0.472265 -1.019750 -0.005903 -0.054425 0.029622 0.062245 0.015353 0.072025 0.040748 0.111439 0.061991 -0.083947 -0.030299 0.114246 10.218457 6.725844 -0.491034 -2.654548 14.657357 -4.013270 9.272170 -0.000091 93 C 8.597036 9.902755 2.712747 -0.025935 39.669379 0.43213333E+03 0.10058811E+05 10.095547 6.862939 0.011147 2.007855 0.999319 27.130804 75.498043 0.643789 0.408727 -1.078240 0.000331 -0.041703 0.028199 0.050343 0.005720 0.001648 0.006979 0.006151 -0.009618 -0.009890 -0.000343 0.010232 13.732721 7.521400 -2.488444 -1.441654 19.121223 -8.566927 14.555540 -0.000195 94 C 8.469561 11.080114 1.784774 0.611748 24.882693 0.24414814E+03 0.50248691E+04 7.908614 5.545019 -0.060496 2.039220 0.999556 22.112988 61.697315 0.630160 0.472263 -1.019751 -0.006269 0.048300 -0.038757 0.062244 0.060725 0.041608 0.059505 0.065759 -0.074931 -0.083948 -0.030297 0.114245 10.218506 6.725798 -2.268548 -1.462903 12.868864 -4.747676 11.060856 -0.000092 95 C 0.757464 10.872844 9.149368 -0.025930 39.669259 0.43213243E+03 0.10058780E+05 10.095510 6.862921 0.011156 2.007858 0.999319 27.130773 75.497805 0.643791 0.408726 -1.078241 -0.000233 0.041641 -0.028290 0.050342 0.005717 0.001645 0.006965 0.006192 -0.009680 -0.009890 -0.000341 0.010231 13.732653 7.521329 -2.488473 -1.441629 19.121169 -8.566814 14.555461 -0.000185 96 C 0.884939 9.695485 10.077341 0.611752 24.882606 0.24414735E+03 0.50248485E+04 7.908592 5.545008 -0.060490 2.039222 0.999556 22.112953 61.697178 0.630161 0.472263 -1.019752 0.005904 -0.048075 0.039093 0.062244 0.060810 0.041549 0.059452 0.065891 -0.074653 -0.083948 -0.030297 0.114245 10.218468 6.725880 -2.269073 -1.462558 12.869425 -4.747422 11.060100 -0.000092 97 C 6.433764 18.529259 10.190980 -0.025930 39.668391 0.43215336E+03 0.10059062E+05 10.094330 6.862580 0.011164 2.007858 0.999319 27.128967 75.484009 0.643900 0.408666 -1.078316 -0.037302 -0.019137 -0.027867 0.050341 -0.005489 -0.001308 -0.007409 -0.006675 0.009633 -0.010093 -0.000358 0.010451 13.729901 18.772220 5.272110 5.594377 9.977730 6.004404 12.439752 -0.000189 98 C 7.542801 19.229942 10.927618 0.611749 24.881612 0.24415289E+03 0.50249518E+04 7.908105 5.544970 -0.060524 2.039208 0.999556 22.112743 61.694952 0.630185 0.472246 -1.019769 0.045600 0.029960 0.029958 0.062245 -0.035625 -0.004130 -0.082768 -0.091515 0.062348 -0.084171 -0.030308 0.114479 10.217191 13.448597 2.890768 2.390826 7.932452 4.173857 9.270524 -0.000084 99 C 2.920736 2.246340 1.671135 -0.025929 39.668370 0.43215305E+03 0.10059053E+05 10.094324 6.862575 0.011162 2.007857 0.999319 27.128962 75.483971 0.643900 0.408665 -1.078316 0.037401 0.019077 0.027776 0.050341 -0.005507 -0.001296 -0.007400 -0.006697 0.009567 -0.010093 -0.000358 0.010451 13.729895 18.772143 5.272146 5.594363 9.977714 6.004419 12.439827 -0.000190 100 C 1.811699 1.545657 0.934497 0.611748 24.881616 0.24415287E+03 0.50249511E+04 7.908105 5.544969 -0.060525 2.039208 0.999556 22.112741 61.694934 0.630185 0.472245 -1.019769 -0.045965 -0.029734 -0.029622 0.062245 -0.035646 -0.004135 -0.082833 -0.091328 0.061987 -0.084171 -0.030308 0.114479 10.217194 13.447657 2.890769 2.390943 7.932815 4.174323 9.271109 -0.000085 101 N 5.543186 5.430629 8.100520 0.095005 15.364432 0.22476863E+03 0.44937251E+04 6.093887 5.661375 -0.205110 1.998951 0.998188 23.855456 63.837817 0.572923 0.534736 -0.996843 -0.117832 0.072620 0.108325 0.175762 0.033517 0.049989 -0.030912 -0.033861 -0.016866 -0.080731 0.040259 0.040472 6.724477 6.925672 -0.481094 -0.717295 6.442388 0.441550 6.805370 0.021784 102 N 3.811309 6.498003 9.692653 0.095026 15.363929 0.22475884E+03 0.44934828E+04 6.093731 5.661230 -0.205131 1.998951 0.998188 23.855055 63.836524 0.572933 0.534732 -0.996844 0.117828 -0.072618 -0.108320 0.175756 0.033521 0.049987 -0.030908 -0.033860 -0.016874 -0.080730 0.040262 0.040469 6.724281 6.925472 -0.480768 -0.717438 6.442522 0.441575 6.804848 0.022076 103 N 10.262944 2.521792 3.761595 0.089227 15.454176 0.22634323E+03 0.45326474E+04 6.113530 5.677870 -0.199662 1.999163 0.998218 23.968744 64.172299 0.572647 0.534115 -0.997234 0.116728 -0.071939 -0.107311 0.174115 0.032603 0.048626 -0.030072 -0.032940 -0.016408 -0.078532 0.039160 0.039372 6.748317 6.951905 -0.486803 -0.725819 6.462880 0.446799 6.830165 0.015897 104 N 11.994821 1.454418 2.169462 0.089300 15.453047 0.22632100E+03 0.45320812E+04 6.113114 5.677493 -0.199597 1.999204 0.998218 23.967422 64.167463 0.572682 0.534096 -0.997245 -0.116728 0.071938 0.107311 0.174115 0.032610 0.048627 -0.030070 -0.032944 -0.016423 -0.078537 0.039165 0.039372 6.747799 6.951356 -0.486402 -0.725845 6.462732 0.446763 6.829309 0.015692 105 O 5.768244 4.307435 5.186235 -0.566888 37.621559 0.53852892E+03 0.12952201E+05 8.960110 7.177266 0.300294 2.148820 0.997259 27.548312 72.445549 0.709956 0.358707 -1.139150 0.011050 -0.006015 -0.020896 0.024391 0.015031 -0.020009 0.002402 -0.141367 0.137830 -0.098056 0.048633 0.049423 10.721274 7.655178 0.429763 1.549988 8.331379 5.425728 16.177266 -0.000345 106 O 2.099283 17.384601 8.042870 -0.566887 37.622399 0.53854405E+03 0.12952670E+05 8.960292 7.177413 0.300265 2.148812 0.997259 27.548409 72.446367 0.709941 0.358712 -1.139145 0.019482 -0.012804 -0.007174 0.024391 -0.009041 -0.020912 -0.053816 0.021122 -0.210256 -0.098052 0.048600 0.049451 10.721491 18.957419 -1.127713 1.211344 5.958359 0.662886 7.248696 -0.000350 107 O 0.196066 15.442559 7.274561 -0.566886 37.624820 0.53856667E+03 0.12953442E+05 8.961079 7.177764 0.300289 2.148820 0.997259 27.548750 72.449568 0.709889 0.358732 -1.139121 0.010344 -0.016603 -0.014565 0.024388 -0.035360 0.056402 0.046486 -0.013124 -0.080826 -0.097840 0.048361 0.049480 10.722960 7.850290 -4.040164 -1.088387 17.707707 0.104635 6.610882 -0.000352 108 O 7.671461 6.249477 5.954544 -0.566884 37.625753 0.53858197E+03 0.12953934E+05 8.961334 7.177951 0.300326 2.148833 0.997259 27.548878 72.450847 0.709865 0.358741 -1.139111 0.020188 -0.002215 -0.013503 0.024388 0.040948 0.001700 -0.006351 0.120865 0.147513 -0.097878 0.048362 0.049516 10.723297 9.490787 2.194311 -5.468826 9.400347 -3.856646 13.278756 -0.000334 109 O -5.196263 11.064990 0.744822 -0.566882 37.625465 0.53857639E+03 0.12953762E+05 8.961284 7.177910 0.300340 2.148841 0.997259 27.548742 72.450307 0.709868 0.358740 -1.139112 -0.010342 0.007165 0.020888 0.024385 0.065627 -0.011307 0.016555 0.059768 0.137866 -0.097880 0.048362 0.049519 10.723242 7.850489 0.527846 -4.150903 8.138635 -3.824857 16.180602 -0.000380 110 O 1.683036 8.794172 9.750303 -0.566885 37.624583 0.53856212E+03 0.12953301E+05 8.961038 7.177730 0.300305 2.148828 0.997259 27.548640 72.449128 0.709891 0.358732 -1.139122 -0.020186 0.011650 0.007175 0.024386 -0.013958 0.038509 0.042623 0.001605 -0.210286 -0.097842 0.048361 0.049482 10.722911 9.490544 -5.892227 -0.047442 15.428762 -1.380918 7.249428 -0.000399 111 O 8.706652 19.044351 10.518612 -0.566886 37.621448 0.53852687E+03 0.12952136E+05 8.960091 7.177250 0.300301 2.148824 0.997259 27.548242 72.445272 0.709957 0.358707 -1.139150 -0.019481 0.001771 0.014565 0.024388 -0.015890 -0.016322 -0.071527 0.064254 -0.080843 -0.098058 0.048634 0.049424 10.721253 18.957050 1.548804 -0.583094 6.596514 0.924935 6.610196 -0.000392 112 O 2.134821 0.814811 -0.023487 -0.566884 37.622285 0.53854149E+03 0.12952591E+05 8.960274 7.177395 0.300271 2.148815 0.997259 27.548338 72.446098 0.709942 0.358712 -1.139145 -0.011048 0.017044 0.013498 0.024388 -0.024197 0.006286 0.001082 -0.138150 0.147525 -0.098054 0.048603 0.049452 10.721474 7.655394 1.270658 0.986374 11.232591 6.617024 13.276436 -0.000396 113 O 3.586256 16.468164 6.675880 -0.568748 37.693029 0.53976041E+03 0.12989294E+05 8.970136 7.184587 0.302552 2.148890 0.997272 27.581953 72.555987 0.709721 0.358620 -1.139215 -0.011658 0.006566 0.021871 0.025639 0.015076 -0.019795 0.002408 -0.140799 0.137588 -0.097697 0.048472 0.049224 10.733978 7.665016 0.431859 1.555377 8.340381 5.432077 16.196538 -0.000185 114 O 7.255217 3.390998 3.819245 -0.568745 37.693804 0.53977449E+03 0.12989733E+05 8.970309 7.184730 0.302528 2.148884 0.997272 27.582013 72.556695 0.709706 0.358624 -1.139209 -0.020530 0.013275 0.007721 0.025638 -0.008972 -0.020664 -0.053622 0.021160 -0.209661 -0.097692 0.048441 0.049251 10.734184 18.980370 -1.127349 1.216285 5.964507 0.663663 7.257674 -0.000189 115 O 9.158434 5.333040 4.587554 -0.568746 37.696330 0.53979850E+03 0.12990548E+05 8.971118 7.185093 0.302548 2.148891 0.997271 27.582382 72.560029 0.709653 0.358645 -1.139185 -0.011110 0.017393 0.015208 0.025636 -0.035200 0.056249 0.046233 -0.013395 -0.080629 -0.097481 0.048183 0.049298 10.735688 7.857787 -4.043530 -1.088774 17.731280 0.101955 6.617996 -0.000192 116 O 1.683039 14.526122 5.907571 -0.568748 37.697390 0.53981632E+03 0.12991119E+05 8.971395 7.185302 0.302573 2.148899 0.997272 27.582563 72.561527 0.709627 0.358654 -1.139175 -0.021079 0.002446 0.014383 0.025635 0.040881 0.001700 -0.006490 0.120317 0.146862 -0.097518 0.048183 0.049335 10.736046 9.500086 2.198217 -5.474320 9.414293 -3.863876 13.293758 -0.000174 117 O 0.196063 9.710609 11.117293 -0.568747 37.696817 0.53980560E+03 0.12990787E+05 8.971289 7.185215 0.302611 2.148916 0.997272 27.582344 72.560576 0.709634 0.358652 -1.139177 0.011108 -0.007459 -0.021864 0.025633 0.065423 -0.011217 0.016362 0.059353 0.137621 -0.097518 0.048182 0.049337 10.735918 7.857979 0.528758 -4.154176 8.149930 -3.832477 16.199844 -0.000138 118 O 7.671464 11.981427 2.111812 -0.568742 37.695632 0.53978581E+03 0.12990157E+05 8.970990 7.184991 0.302589 2.148909 0.997271 27.582126 72.558935 0.709661 0.358643 -1.139187 0.021076 -0.012377 -0.007722 0.025632 -0.013934 0.038445 0.042313 0.001474 -0.209689 -0.097481 0.048181 0.049300 10.735529 9.499745 -5.898736 -0.045923 15.448506 -1.385636 7.258336 -0.000154 119 O 0.647848 1.731248 1.343503 -0.568744 37.692504 0.53975090E+03 0.12988999E+05 8.970038 7.184510 0.302586 2.148905 0.997272 27.581748 72.555098 0.709727 0.358618 -1.139216 0.020531 -0.002099 -0.015208 0.025636 -0.015687 -0.016165 -0.071276 0.064158 -0.080652 -0.097697 0.048473 0.049225 10.733858 18.979859 1.553185 -0.580922 6.604476 0.926464 6.617239 -0.000150 120 O 5.768249 12.008367 0.023487 -0.568742 37.693347 0.53976575E+03 0.12989462E+05 8.970223 7.184658 0.302558 2.148897 0.997271 27.581841 72.555939 0.709712 0.358623 -1.139211 0.011656 -0.017737 -0.014378 0.025636 -0.024017 0.006408 0.001145 -0.137712 0.146876 -0.097693 0.048441 0.049252 10.734081 7.665138 1.274796 0.990311 11.245820 6.625095 13.291284 -0.000152 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.959533 The total net atomic charge of the unit cell is -0.000005 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= 244688 The rms potential error without charges in kcal/mol is= 5.58094 The rms potential error with partial charges in kcal/mol is= 0.64428 The RRMSE value at monopole order= 0.11544 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65223 The RRMSE value at monopole order with cloud penetration is= 0.11687 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41422 The RRMSE value at dipole order= 0.07422 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39585 The RRMSE value at dipole order with cloud penetration= 0.07093 ****************************************************** 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.