128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.600800 0.000000 0.000000 }, { 6.300394 12.537241 0.000000 }, { 6.300372 -0.000008 12.537252 }] Cu 5.209294 5.972491 -0.012537 0.295529 Cu 11.509694 6.564750 0.012537 0.295085 Cu 14.659866 6.281150 12.241122 0.295130 Cu 14.659893 6.256083 0.296130 0.295262 Cu 11.509682 0.012533 6.564756 0.295081 Cu 5.209283 -0.012541 5.972496 0.295523 Cu 14.659883 0.296126 6.256089 0.295257 Cu 14.659877 12.241107 6.281163 0.295121 H 13.165307 4.914597 2.988881 0.137179 H 13.040562 4.340392 1.552112 0.123511 H 6.600295 3.145593 0.994204 0.128981 H 6.901452 4.473286 1.745185 0.125656 H 13.165291 7.622636 9.548371 0.137171 H 13.040539 8.196841 10.985140 0.122739 H 19.201069 9.391640 11.543048 0.128331 H 19.502230 8.063947 10.792067 0.125371 H 10.015089 3.279735 11.183229 0.137126 H 9.890342 4.716503 10.609023 0.122994 H 16.050875 5.274411 9.414223 0.129983 H 16.352032 4.523430 10.741918 0.125644 H 10.015108 9.257498 1.354023 0.136628 H 9.890360 7.820730 1.928229 0.122967 H 16.050889 7.262822 3.123029 0.129821 H 16.352050 8.013803 1.795334 0.126090 H 13.165294 9.548358 7.622649 0.137162 H 13.040544 10.985125 8.196855 0.122738 H 19.201073 11.543032 9.391655 0.128330 H 19.502235 10.792052 8.063960 0.125373 H 13.165303 2.988875 4.914603 0.137182 H 13.040557 1.552108 4.340397 0.123513 H 6.600292 0.994201 3.145597 0.128980 H 6.901447 1.745181 4.473292 0.125656 H 10.015095 1.354016 9.257507 0.136628 H 9.890350 1.928223 7.820738 0.122968 H 16.050881 3.123022 7.262830 0.129819 H 16.352039 1.795328 8.013811 0.126089 H 10.015103 11.183217 3.279745 0.137124 H 9.890352 10.609010 4.716514 0.122997 H 16.050883 9.414211 5.274422 0.129984 H 16.352043 10.741905 4.523441 0.125646 H 11.828362 3.135562 3.135567 0.119683 H 12.768384 2.265478 2.265481 0.109770 H 7.894394 2.583924 2.583928 0.113386 H 7.312235 3.586902 3.586908 0.108494 H 11.828345 9.401671 9.401685 0.118399 H 12.768363 10.271755 10.271771 0.110830 H 20.495174 9.953309 9.953324 0.113985 H 19.913020 8.950331 8.950344 0.108560 H 8.678148 3.133051 9.404193 0.119143 H 9.618170 4.003136 8.534107 0.109874 H 17.344980 3.684689 8.852554 0.113819 H 16.762821 2.681710 9.855534 0.109454 H 8.678159 9.404182 3.133059 0.119143 H 9.618178 8.534097 4.003145 0.109873 H 17.344989 8.852544 3.684698 0.113819 H 16.762834 9.855523 2.681718 0.109455 C 14.852556 4.010662 2.310616 0.243087 C 4.954628 3.813827 2.036050 0.228084 C 13.389603 4.167377 2.429719 -0.286546 C 6.465465 3.620754 1.817902 -0.273924 C 14.852536 8.526571 10.226636 0.244069 C 17.555407 8.723406 10.501202 0.229525 C 13.389584 8.369856 10.107533 -0.285328 C 19.066242 8.916479 10.719350 -0.274009 C 11.702338 3.958000 10.279293 0.242335 C 14.405210 4.232566 10.082458 0.229556 C 10.239385 3.838897 10.436009 -0.285100 C 15.916046 4.450714 9.889384 -0.275646 C 11.702354 8.579233 2.257959 0.242494 C 14.405225 8.304667 2.454794 0.229277 C 10.239401 8.698336 2.101243 -0.285342 C 15.916061 8.086519 2.647868 -0.275903 C 14.852539 10.226622 8.526585 0.244064 C 17.555410 10.501187 8.723420 0.229526 C 13.389587 10.107518 8.369869 -0.285317 C 19.066245 10.719335 8.916494 -0.274010 C 14.852553 2.310611 4.010667 0.243056 C 4.954625 2.036046 3.813832 0.228084 C 13.389600 2.429715 4.167383 -0.286532 C 6.465462 1.817898 3.620758 -0.273921 C 11.702343 2.257952 8.579242 0.242501 C 14.405215 2.454786 8.304676 0.229273 C 10.239390 2.101236 8.698345 -0.285343 C 15.916051 2.647860 8.086528 -0.275901 C 11.702349 10.279281 3.958010 0.242334 C 14.405220 10.082447 4.232576 0.229556 C 10.239397 10.435997 3.838907 -0.285102 C 15.916056 9.889373 4.450724 -0.275653 C 15.520397 3.074130 3.074134 -0.073951 C 4.304425 2.962548 2.962553 -0.063047 C 12.749481 2.944996 2.945000 -0.139002 C 7.069041 2.933713 2.933717 -0.137389 C 15.520380 9.463103 9.463118 -0.075058 C 16.905207 9.574685 9.574699 -0.064767 C 12.749463 9.592237 9.592252 -0.139242 C 19.669823 9.603520 9.603535 -0.137002 C 12.370183 3.194483 9.342760 -0.073905 C 13.755011 3.306065 9.231179 -0.063807 C 9.599267 3.323617 9.213626 -0.138711 C 16.519627 3.334900 9.202343 -0.139164 C 12.370194 9.342750 3.194492 -0.073892 C 13.755021 9.231168 3.306073 -0.063816 C 9.599278 9.213616 3.323626 -0.138711 C 16.519637 9.202333 3.334909 -0.139159 Br 9.936962 7.552301 11.465693 -0.434563 Br 9.936986 4.984932 1.071559 -0.434606 Br 6.786785 7.340178 1.283689 -0.434414 Br 19.387563 5.197055 11.253563 -0.434218 Br 9.936979 1.071555 4.984937 -0.434603 Br 9.936969 11.465678 7.552315 -0.434559 Br 19.387574 11.253550 5.197067 -0.434220 Br 6.786774 1.283683 7.340185 -0.434415 N 4.285527 4.678898 1.306382 -0.149736 N 15.520400 4.800509 1.443038 -0.156204 N 16.886303 7.858335 11.230870 -0.149566 N 15.520377 7.736724 11.094214 -0.156876 N 13.736105 4.962233 10.947528 -0.148914 N 12.370178 4.825577 11.069140 -0.156769 N 13.736125 7.575000 1.589724 -0.149478 N 12.370198 7.711656 1.468112 -0.156013 N 16.886309 11.230855 7.858350 -0.149563 N 15.520383 11.094200 7.736738 -0.156880 N 4.285521 1.306378 4.678902 -0.149742 N 15.520394 1.443033 4.800514 -0.156189 N 13.736114 1.589717 7.575008 -0.149479 N 12.370187 1.468106 7.711664 -0.156007 N 13.736116 10.947516 4.962244 -0.148900 N 12.370189 11.069127 4.825588 -0.156772 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 5.209294 5.972491 -0.012537 0.295529 105.286287 0.22148004E+04 0.73919910E+05 20.495353 17.365355 0.591937 1.960716 0.997576 56.319082 160.326873 0.359431 0.510580 -1.070259 0.000836 0.055093 0.006201 0.055447 -0.006918 0.029509 -0.001322 0.015027 -0.059526 -0.036231 0.001157 0.035074 24.227297 26.037482 0.073848 -7.404402 21.910650 0.240384 24.733760 -0.000001 2 Cu 11.509694 6.564750 0.012537 0.295085 105.318154 0.22155535E+04 0.73959282E+05 20.516168 17.381800 0.588081 1.959455 0.997586 56.350331 160.487617 0.358804 0.511374 -1.069729 0.000657 -0.055370 -0.006024 0.055700 0.007564 -0.029784 -0.001491 0.016015 -0.059497 -0.036363 0.000463 0.035900 24.253331 26.071308 -0.075098 7.413699 21.931263 0.239095 24.757421 -0.000001 3 Cu 14.659866 6.281150 12.241122 0.295130 105.334547 0.22161579E+04 0.73982032E+05 20.512040 17.379370 0.589152 1.959682 0.997599 56.347671 160.465316 0.358990 0.511091 -1.069912 0.000990 -0.006123 0.055859 0.056202 -0.029830 -0.007438 0.001392 0.037717 0.005705 -0.036392 0.000527 0.035865 24.246782 26.063907 7.407210 0.073517 24.747986 -0.238004 21.928453 -0.000002 4 Cu 14.659893 6.256083 0.296130 0.295262 105.299807 0.22151764E+04 0.73939253E+05 20.503858 17.372456 0.590478 1.960278 0.997610 56.332676 160.398840 0.359165 0.510911 -1.070033 0.001150 0.006333 -0.055584 0.055955 0.029735 0.007180 0.001369 0.037811 0.004705 -0.036157 0.000293 0.035864 24.237106 26.049868 -7.403816 -0.074112 24.740452 -0.236870 21.920997 -0.000002 5 Cu 11.509682 0.012533 6.564756 0.295081 105.318172 0.22155562E+04 0.73959303E+05 20.515987 17.381662 0.588223 1.959496 0.997586 56.350140 160.486345 0.358810 0.511365 -1.069735 0.000662 -0.006025 -0.055376 0.055707 -0.029787 0.007562 -0.001486 0.037751 0.005739 -0.036367 0.000470 0.035897 24.253093 26.071079 7.413584 -0.075092 24.757112 0.239109 21.931089 -0.000000 6 Cu 5.209283 -0.012541 5.972496 0.295523 105.286612 0.22148107E+04 0.73920321E+05 20.495345 17.365355 0.591943 1.960718 0.997576 56.319196 160.327115 0.359432 0.510578 -1.070261 0.000837 0.006206 0.055092 0.055447 0.029503 -0.006911 -0.001316 0.037277 0.007196 -0.036222 0.001152 0.035069 24.227278 26.037459 -7.404392 0.073883 24.733716 0.240375 21.910659 0.000000 7 Cu 14.659883 0.296126 6.256089 0.295257 105.300156 0.22151890E+04 0.73939749E+05 20.503832 17.372448 0.590554 1.960296 0.997609 56.332794 160.399032 0.359167 0.510908 -1.070035 0.001155 -0.055587 0.006333 0.055958 0.007176 0.029737 0.001370 0.016560 -0.059069 -0.036158 0.000291 0.035867 24.237061 26.049825 -0.074112 -7.403799 21.920932 -0.236853 24.740425 -0.000001 8 Cu 14.659877 12.241107 6.281163 0.295121 105.334980 0.22161695E+04 0.73982640E+05 20.512346 17.379622 0.589056 1.959650 0.997599 56.348135 160.467749 0.358980 0.511104 -1.069904 0.000990 0.055859 -0.006116 0.056202 -0.007442 -0.029836 0.001391 0.016023 -0.059396 -0.036388 0.000513 0.035875 24.247153 26.064360 0.073511 7.407349 21.928725 -0.238029 24.748375 -0.000001 9 H 13.165307 4.914597 2.988881 0.137179 1.023596 0.79672406E+01 0.77692539E+02 1.661241 1.637924 -0.660255 2.573632 0.999576 3.266359 8.945730 0.497421 1.262730 -0.715363 -0.015450 0.015839 0.018308 0.028718 -0.001912 -0.005975 0.008229 -0.006292 0.002922 -0.009032 -0.003000 0.012032 1.667141 1.440215 -0.182598 -0.102214 2.013092 0.242324 1.548115 0.000004 10 H 13.040562 4.340392 1.552112 0.123511 1.218497 0.94886929E+01 0.99246924E+02 2.016278 1.891856 -1.610862 2.099676 0.991153 4.324836 13.371809 0.413994 1.414494 -0.677234 -0.014159 -0.008603 -0.022456 0.027906 0.002625 0.001154 0.003761 0.004948 0.006501 -0.005918 0.000562 0.005356 2.097794 1.910176 -0.159269 0.436737 1.823208 -0.431145 2.559998 0.000002 11 H 6.600295 3.145593 0.994204 0.128981 1.029237 0.79573215E+01 0.77387398E+02 1.649377 1.621580 -0.629314 2.580289 0.999792 3.272926 8.882403 0.508231 1.239200 -0.720446 0.013690 -0.017403 -0.019338 0.029398 -0.004795 -0.001741 0.006980 -0.006529 0.010990 -0.008023 -0.002857 0.010881 1.659873 1.400041 -0.052137 -0.112863 1.465177 0.208136 2.114402 0.000004 12 H 6.901452 4.473286 1.745185 0.125656 1.186638 0.92250592E+01 0.95907472E+02 1.988219 1.870554 -1.617589 2.097648 0.991345 4.315548 13.346077 0.414210 1.422337 -0.675627 0.019369 0.019343 0.010375 0.029274 0.001427 0.002481 0.003439 0.001165 -0.007393 -0.004971 -0.000040 0.005011 2.067152 1.921155 0.482935 -0.121065 2.532267 -0.351030 1.748035 0.000002 13 H 13.165291 7.622636 9.548371 0.137171 1.024162 0.79721067E+01 0.77745508E+02 1.661138 1.637814 -0.658650 2.573834 0.999586 3.267234 8.946057 0.497756 1.261791 -0.715554 -0.015287 -0.015795 -0.018321 0.028615 0.001918 0.005929 0.008234 -0.006172 0.002726 -0.008992 -0.002996 0.011988 1.667036 1.440180 0.182694 0.102233 2.013061 0.242239 1.547868 0.000004 14 H 13.040539 8.196841 10.985140 0.122739 1.215478 0.94573231E+01 0.98813201E+02 2.011388 1.887579 -1.592764 2.107171 0.991127 4.315657 13.325837 0.414941 1.412775 -0.677603 -0.014319 0.008354 0.022836 0.028219 -0.002581 -0.001221 0.003744 0.005163 0.006362 -0.005938 0.000570 0.005368 2.092488 1.905424 0.158589 -0.435069 1.818847 -0.429329 2.553194 0.000002 15 H 19.201069 9.391640 11.543048 0.128331 1.030295 0.79659282E+01 0.77479364E+02 1.649274 1.621425 -0.629088 2.579818 0.999794 3.274575 8.882604 0.508824 1.237624 -0.720793 0.013492 0.017595 0.019418 0.029473 0.004921 0.001818 0.006973 -0.006433 0.011043 -0.008101 -0.002837 0.010937 1.659782 1.399909 0.052145 0.112945 1.465021 0.208182 2.114415 0.000004 16 H 19.502230 8.063947 10.792067 0.125371 1.186215 0.92196066E+01 0.95822563E+02 1.986598 1.869101 -1.614136 2.099065 0.991327 4.313111 13.330189 0.414731 1.420968 -0.675888 0.019590 -0.019448 -0.010135 0.029406 -0.001235 -0.002627 0.003446 0.001259 -0.006963 -0.004998 0.000049 0.004949 2.065408 1.919506 -0.482366 0.120922 2.529998 -0.350608 1.746721 0.000002 17 H 10.015089 3.279735 11.183229 0.137126 1.023879 0.79707799E+01 0.77741745E+02 1.662163 1.638790 -0.660177 2.573787 0.999560 3.267029 8.950690 0.497022 1.263505 -0.715197 -0.015437 -0.018352 0.015948 0.028800 0.005789 -0.001983 -0.008253 -0.004428 0.007683 -0.008836 -0.003120 0.011956 1.668098 1.441114 0.102314 -0.182927 1.548728 -0.242338 2.014452 0.000004 18 H 9.890342 4.716503 10.609023 0.122994 1.214065 0.94453329E+01 0.98669682E+02 2.010999 1.887311 -1.593807 2.106852 0.991105 4.314903 13.328036 0.414609 1.414168 -0.677346 -0.014357 0.022747 -0.008721 0.028277 -0.001264 0.002458 -0.003618 -0.000622 -0.010229 -0.005629 0.000411 0.005218 2.092047 1.905172 -0.434798 -0.158535 2.552308 0.429121 1.818660 0.000002 19 H 16.050875 5.274411 9.414223 0.129983 1.030207 0.79750211E+01 0.77674225E+02 1.657787 1.629426 -0.643356 2.576381 0.999705 3.274824 8.920956 0.503723 1.248444 -0.718446 0.013362 0.018898 -0.017271 0.028879 0.001611 -0.004943 -0.006806 -0.008656 0.004078 -0.008127 -0.002565 0.010692 1.668495 1.406308 0.113982 -0.052625 2.127133 -0.210043 1.472046 0.000004 20 H 16.352032 4.523430 10.741918 0.125644 1.187685 0.92381584E+01 0.96134064E+02 1.994354 1.875689 -1.633928 2.091201 0.991291 4.325701 13.409420 0.412142 1.428130 -0.674545 0.019528 -0.010334 0.019348 0.029368 -0.002635 0.001339 -0.003349 0.004088 0.002171 -0.004929 -0.000046 0.004975 2.073908 1.926921 0.121689 0.485809 1.752745 0.352802 2.542057 0.000002 21 H 10.015108 9.257498 1.354023 0.136628 1.024864 0.79770064E+01 0.77788986E+02 1.660272 1.636976 -0.654425 2.575103 0.999617 3.268303 8.942631 0.498600 1.259726 -0.715997 -0.015374 0.018505 -0.016061 0.028927 -0.006074 0.001934 -0.008241 -0.004414 0.008094 -0.009131 -0.002940 0.012071 1.666161 1.439470 -0.102146 0.182533 1.547201 -0.242104 2.011813 0.000004 22 H 9.890360 7.820730 1.928229 0.122967 1.217026 0.94736426E+01 0.99041654E+02 2.014167 1.890011 -1.600738 2.103814 0.991108 4.321091 13.353244 0.414345 1.413979 -0.677354 -0.014220 -0.022757 0.008802 0.028241 0.001284 -0.002468 -0.003697 -0.000810 -0.010273 -0.005686 0.000369 0.005317 2.095504 1.908189 0.436018 0.159046 2.556900 0.430430 1.821423 0.000002 23 H 16.050889 7.262822 3.123029 0.129821 1.029872 0.79720614E+01 0.77636223E+02 1.657120 1.628888 -0.634672 2.580037 0.999748 3.275272 8.920910 0.503929 1.248082 -0.718516 0.013421 -0.018890 0.017290 0.028912 -0.001711 0.004864 -0.006946 -0.008729 0.004172 -0.008078 -0.002773 0.010851 1.667806 1.406038 -0.113847 0.052556 2.125920 -0.209477 1.471461 0.000004 24 H 16.352050 8.013803 1.795334 0.126090 1.185324 0.92155337E+01 0.95827424E+02 1.990667 1.872619 -1.624070 2.095209 0.991271 4.319378 13.379176 0.412788 1.426952 -0.674771 0.019204 0.010504 -0.019373 0.029231 0.002541 -0.001328 -0.003186 0.004376 0.001956 -0.004851 0.000010 0.004841 2.069859 1.923352 -0.121194 -0.483928 1.749994 0.351609 2.536232 0.000002 25 H 13.165294 9.548358 7.622649 0.137162 1.024201 0.79724908E+01 0.77750188E+02 1.661179 1.637852 -0.658673 2.573821 0.999586 3.267302 8.946296 0.497751 1.261789 -0.715554 -0.015292 -0.018323 -0.015794 0.028619 0.005927 0.001921 0.008234 -0.004455 0.007896 -0.008989 -0.003001 0.011990 1.667078 1.440212 0.102238 0.182704 1.547904 0.242251 2.013118 0.000004 26 H 13.040544 10.985125 8.196855 0.122738 1.215473 0.94572956E+01 0.98813099E+02 2.011407 1.887594 -1.592760 2.107173 0.991127 4.315676 13.326022 0.414932 1.412803 -0.677598 -0.014317 0.022837 0.008353 0.028218 -0.001220 -0.002582 0.003743 -0.000596 -0.010928 -0.005939 0.000572 0.005368 2.092509 1.905440 -0.435077 0.158591 2.553228 -0.429334 1.818859 0.000002 27 H 19.201073 11.543032 9.391655 0.128330 1.030302 0.79659994E+01 0.77480247E+02 1.649283 1.621433 -0.629092 2.579817 0.999794 3.274591 8.882665 0.508822 1.237625 -0.720793 0.013492 0.019417 0.017596 0.029473 0.001820 0.004920 0.006973 -0.008738 0.004127 -0.008099 -0.002839 0.010938 1.659791 1.399916 0.112947 0.052146 2.114429 0.208183 1.465028 0.000004 28 H 19.502235 10.792052 8.063960 0.125373 1.186212 0.92195902E+01 0.95822452E+02 1.986604 1.869107 -1.614131 2.099069 0.991327 4.313112 13.330243 0.414727 1.420980 -0.675886 0.019591 -0.010135 -0.019448 0.029406 -0.002627 -0.001235 0.003446 0.004111 0.001593 -0.004998 0.000050 0.004948 2.065415 1.919513 0.120923 -0.482370 1.746726 -0.350609 2.530007 0.000002 29 H 13.165303 2.988875 4.914603 0.137182 1.023594 0.79672162E+01 0.77692270E+02 1.661242 1.637923 -0.660262 2.573630 0.999576 3.266351 8.945717 0.497420 1.262734 -0.715362 -0.015450 0.018305 0.015838 0.028717 -0.005975 -0.001910 0.008229 -0.004608 0.007974 -0.009032 -0.003000 0.012032 1.667141 1.440214 -0.102214 -0.182600 1.548116 0.242327 2.013094 0.000004 30 H 13.040557 1.552108 4.340397 0.123513 1.218554 0.94891949E+01 0.99252871E+02 2.016282 1.891859 -1.610929 2.099641 0.991153 4.324868 13.371683 0.414012 1.414423 -0.677247 -0.014159 -0.022453 -0.008603 0.027904 0.001153 0.002626 0.003761 -0.000778 -0.010673 -0.005918 0.000562 0.005356 2.097797 1.910179 0.436741 -0.159270 2.560005 -0.431145 1.823209 0.000002 31 H 6.600292 0.994201 3.145597 0.128980 1.029213 0.79570810E+01 0.77384385E+02 1.649344 1.621550 -0.629247 2.580320 0.999793 3.272886 8.882222 0.508240 1.239190 -0.720448 0.013690 -0.019338 -0.017404 0.029398 -0.001740 -0.004795 0.006979 -0.008760 0.004296 -0.008023 -0.002857 0.010880 1.659839 1.400015 -0.112858 -0.052135 2.114352 0.208129 1.465150 0.000004 32 H 6.901447 1.745181 4.473292 0.125656 1.186644 0.92251068E+01 0.95907879E+02 1.988206 1.870543 -1.617600 2.097645 0.991345 4.315531 13.345922 0.414217 1.422314 -0.675631 0.019368 0.010377 0.019343 0.029273 0.002483 0.001427 0.003439 0.004280 0.001951 -0.004972 -0.000041 0.005013 2.067139 1.921141 -0.121063 0.482928 1.748026 -0.351028 2.532249 0.000002 33 H 10.015095 1.354016 9.257507 0.136628 1.024854 0.79769023E+01 0.77787663E+02 1.660255 1.636961 -0.654410 2.575109 0.999617 3.268287 8.942549 0.498604 1.259719 -0.715998 -0.015375 -0.016060 0.018505 0.028927 0.001933 -0.006073 -0.008240 -0.006255 0.002572 -0.009131 -0.002940 0.012070 1.666145 1.439458 0.182530 -0.102145 2.011790 -0.242098 1.547186 0.000004 34 H 9.890350 1.928223 7.820738 0.122968 1.217028 0.94736518E+01 0.99041747E+02 2.014166 1.890011 -1.600730 2.103818 0.991108 4.321082 13.353204 0.414346 1.413977 -0.677355 -0.014219 0.008801 -0.022757 0.028240 -0.002468 0.001284 -0.003697 0.004732 0.006350 -0.005686 0.000369 0.005317 2.095504 1.908189 0.159045 0.436016 1.821423 0.430430 2.556900 0.000002 35 H 16.050881 3.123022 7.262830 0.129819 1.030017 0.79735654E+01 0.77655136E+02 1.657330 1.629085 -0.634855 2.579951 0.999747 3.275528 8.922079 0.503874 1.248149 -0.718501 0.013422 0.017291 -0.018890 0.028913 0.004864 -0.001711 -0.006947 -0.006453 0.011004 -0.008077 -0.002774 0.010851 1.668022 1.406198 0.052569 -0.113877 1.471631 -0.209521 2.126237 0.000004 36 H 16.352039 1.795328 8.013811 0.126089 1.185318 0.92154740E+01 0.95826642E+02 1.990659 1.872613 -1.624064 2.095212 0.991271 4.319368 13.379131 0.412789 1.426953 -0.674771 0.019204 -0.019374 0.010504 0.029231 -0.001328 0.002542 -0.003187 0.001211 -0.007544 -0.004851 0.000010 0.004842 2.069850 1.923341 -0.483928 -0.121189 2.536226 0.351598 1.749983 0.000002 37 H 10.015103 11.183217 3.279745 0.137124 1.023889 0.79708829E+01 0.77742966E+02 1.662170 1.638796 -0.660180 2.573785 0.999560 3.267053 8.950755 0.497023 1.263499 -0.715198 -0.015437 0.015952 -0.018352 0.028802 -0.001982 0.005790 -0.008255 -0.006046 0.002808 -0.008837 -0.003120 0.011957 1.668105 1.441119 -0.182927 0.102313 2.014463 -0.242340 1.548733 0.000004 38 H 9.890352 10.609010 4.716514 0.122997 1.214062 0.94453116E+01 0.98669427E+02 2.010998 1.887310 -1.593821 2.106847 0.991105 4.314901 13.328038 0.414609 1.414170 -0.677346 -0.014356 -0.008722 0.022746 0.028276 0.002458 -0.001263 -0.003618 0.004802 0.006045 -0.005629 0.000411 0.005218 2.092044 1.905171 -0.158535 -0.434799 1.818659 0.429120 2.552304 0.000002 39 H 16.050883 9.414211 5.274422 0.129984 1.030296 0.79759256E+01 0.77685582E+02 1.657916 1.629546 -0.643384 2.576369 0.999705 3.274953 8.921583 0.503690 1.248485 -0.718437 0.013362 -0.017271 0.018896 0.028877 -0.004945 0.001611 -0.006806 -0.006367 0.010942 -0.008128 -0.002564 0.010692 1.668629 1.406401 -0.052634 0.114001 1.472151 -0.210079 2.127335 0.000004 40 H 16.352043 10.741905 4.523441 0.125646 1.187723 0.92384797E+01 0.96138270E+02 1.994398 1.875721 -1.633965 2.091183 0.991291 4.325759 13.409672 0.412138 1.428129 -0.674545 0.019528 0.019346 -0.010335 0.029367 0.001339 -0.002635 -0.003348 0.000957 -0.007218 -0.004929 -0.000046 0.004974 2.073957 1.926960 0.485842 0.121694 2.542143 0.352811 1.752768 0.000002 41 H 11.828362 3.135562 3.135567 0.119683 1.099006 0.82376889E+01 0.81763597E+02 1.794920 1.703539 -0.898692 2.454242 0.997240 3.537538 10.077498 0.467113 1.321083 -0.700749 -0.025358 0.009717 0.009717 0.028842 -0.002840 -0.002840 -0.002298 0.000609 -0.000610 -0.005319 0.002095 0.003224 1.836557 2.529279 -0.133284 -0.133284 1.490196 -0.072019 1.490196 0.000004 42 H 12.768384 2.265478 2.265481 0.109770 1.095028 0.87262123E+01 0.86111919E+02 1.670573 1.662108 -0.586060 2.594807 0.999910 3.224669 8.574801 0.522811 1.187201 -0.734406 0.002258 -0.019076 -0.019076 0.027072 -0.000406 -0.000406 -0.000635 -0.016125 0.016125 -0.010772 0.004761 0.006010 1.652812 1.425220 0.040603 0.040602 1.766608 0.305929 1.766609 0.000006 43 H 7.894394 2.583924 2.583928 0.113386 1.194232 0.93587853E+01 0.95250790E+02 1.857558 1.785475 -0.856896 2.470912 0.997710 3.510771 9.904574 0.471127 1.277377 -0.711499 0.017568 -0.016289 -0.016289 0.028970 -0.004326 -0.004325 -0.000315 -0.008282 0.008292 -0.008839 0.003077 0.005762 1.882604 2.363674 -0.277305 -0.277304 1.642069 -0.024181 1.642069 0.000004 44 H 7.312235 3.586902 3.586908 0.108494 1.127051 0.90451823E+01 0.90444494E+02 1.732325 1.715279 -0.602647 2.588963 0.999867 3.304142 8.966791 0.502178 1.219785 -0.726385 0.003180 0.019649 0.019651 0.027971 0.001707 0.001709 -0.001357 -0.016143 0.016137 -0.011146 0.004409 0.006737 1.720249 1.523847 0.178815 0.178815 1.818449 0.255360 1.818453 0.000005 45 H 11.828345 9.401671 9.401685 0.118399 1.099404 0.82381296E+01 0.81725164E+02 1.791134 1.700257 -0.885316 2.459063 0.997443 3.536248 10.053535 0.469188 1.315927 -0.701811 -0.025946 -0.010024 -0.010027 0.029567 0.002764 0.002761 -0.002263 0.000927 -0.000929 -0.005197 0.001954 0.003243 1.832530 2.522599 0.132663 0.132666 1.487495 -0.071778 1.487495 0.000004 46 H 12.768363 10.271755 10.271771 0.110830 1.090429 0.86812128E+01 0.85574169E+02 1.667642 1.659322 -0.586397 2.595611 0.999909 3.216673 8.554401 0.522434 1.189357 -0.733927 0.002288 0.018735 0.018736 0.026594 0.000440 0.000440 -0.000614 -0.015838 0.015837 -0.010584 0.004691 0.005893 1.649908 1.423108 -0.040566 -0.040565 1.763309 0.304906 1.763308 0.000006 47 H 20.495174 9.953309 9.953324 0.113985 1.189919 0.93140512E+01 0.94649914E+02 1.850062 1.778774 -0.840671 2.477038 0.997885 3.504159 9.867389 0.473141 1.273897 -0.712226 0.017311 0.016366 0.016366 0.028902 0.004386 0.004386 -0.000596 -0.008136 0.008135 -0.008912 0.003308 0.005604 1.874789 2.352320 0.275532 0.275534 1.636024 -0.023826 1.636024 0.000004 48 H 19.913020 8.950331 8.950344 0.108560 1.129847 0.90751291E+01 0.90824368E+02 1.735412 1.718290 -0.600476 2.589735 0.999861 3.308891 8.985407 0.501632 1.220032 -0.726305 0.003377 -0.019596 -0.019596 0.027918 -0.001767 -0.001767 -0.001229 -0.016389 0.016388 -0.011327 0.004635 0.006692 1.723318 1.526713 -0.179463 -0.179463 1.821621 0.255641 1.821622 0.000005 49 H 8.678148 3.133051 9.404193 0.119143 1.096285 0.82092194E+01 0.81374000E+02 1.788617 1.697980 -0.885715 2.459502 0.997456 3.530541 10.036234 0.469168 1.317026 -0.701603 -0.025553 -0.009855 0.009648 0.029037 0.002821 -0.002863 0.002165 0.000806 -0.000818 -0.005233 0.001895 0.003338 1.829902 2.518567 0.132631 -0.132638 1.485558 0.071479 1.485580 0.000004 50 H 9.618170 4.003136 8.534107 0.109874 1.095716 0.87349170E+01 0.86231145E+02 1.672388 1.663885 -0.585174 2.595316 0.999909 3.225310 8.582011 0.522014 1.188554 -0.734096 0.002244 0.019103 -0.019054 0.027074 0.000542 -0.000391 0.000549 -0.015877 0.015933 -0.010623 0.004776 0.005847 1.654599 1.426735 -0.040926 0.040916 1.768526 -0.306286 1.768536 0.000006 51 H 17.344980 3.684689 8.852554 0.113819 1.193838 0.93549397E+01 0.95186056E+02 1.855202 1.783577 -0.848708 2.473391 0.997786 3.511864 9.900952 0.472063 1.275187 -0.711923 0.017174 0.016361 -0.016078 0.028655 0.004563 -0.004695 0.000408 -0.007764 0.008117 -0.009043 0.003021 0.006022 1.880068 2.359732 0.276402 -0.276339 1.640239 0.024377 1.640234 0.000004 52 H 16.762821 2.681710 9.855534 0.109454 1.125259 0.90288327E+01 0.90253742E+02 1.731627 1.714699 -0.602568 2.589653 0.999863 3.301305 8.962135 0.501761 1.221168 -0.726070 0.003278 -0.019411 0.019089 0.027421 -0.001667 0.001671 0.001131 -0.015880 0.016382 -0.011036 0.004562 0.006474 1.719556 1.523397 -0.178648 0.178659 1.817624 -0.254858 1.817648 0.000005 53 H 8.678159 9.404182 3.133059 0.119143 1.096282 0.82091875E+01 0.81373591E+02 1.788614 1.697976 -0.885719 2.459500 0.997456 3.530532 10.036197 0.469168 1.317025 -0.701603 -0.025554 0.009648 -0.009854 0.029037 -0.002863 0.002822 0.002165 0.000811 -0.000800 -0.005233 0.001895 0.003338 1.829898 2.518561 -0.132641 0.132636 1.485577 0.071476 1.485556 0.000004 54 H 9.618178 8.534097 4.003145 0.109873 1.095788 0.87356974E+01 0.86241063E+02 1.672488 1.663981 -0.585131 2.595330 0.999909 3.225410 8.582481 0.521987 1.188585 -0.734089 0.002242 -0.019054 0.019107 0.027077 -0.000391 0.000541 0.000549 -0.015903 0.015850 -0.010622 0.004776 0.005847 1.654698 1.426812 0.040924 -0.040934 1.768646 -0.306315 1.768635 0.000006 55 H 17.344989 8.852544 3.684698 0.113819 1.193834 0.93549290E+01 0.95185971E+02 1.855199 1.783577 -0.848709 2.473390 0.997786 3.511875 9.901002 0.472062 1.275189 -0.711922 0.017174 -0.016078 0.016361 0.028655 -0.004696 0.004562 0.000409 -0.007939 0.007589 -0.009043 0.003021 0.006023 1.880066 2.359725 -0.276327 0.276392 1.640230 0.024385 1.640241 0.000004 56 H 16.762834 9.855523 2.681718 0.109455 1.125098 0.90270991E+01 0.90231439E+02 1.731402 1.714487 -0.602560 2.589655 0.999863 3.301090 8.961096 0.501817 1.221100 -0.726086 0.003279 0.019088 -0.019412 0.027421 0.001671 -0.001667 0.001132 -0.016129 0.015630 -0.011035 0.004561 0.006474 1.719333 1.523214 0.178616 -0.178605 1.817400 -0.254803 1.817384 0.000005 57 C 14.852556 4.010662 2.310616 0.243087 30.578878 0.34837878E+03 0.77543151E+04 8.744484 6.420675 0.035422 2.048851 0.999414 24.533744 68.775729 0.620117 0.443753 -1.046729 -0.030115 0.006182 -0.016741 0.035006 0.021610 0.001807 0.047522 0.006840 0.025119 -0.052558 -0.000575 0.053133 10.313715 12.745975 -0.773077 -0.898568 9.488848 -4.741121 8.706322 0.000004 58 C 4.954628 3.813827 2.036050 0.228084 31.144124 0.36107235E+03 0.80961909E+04 8.821439 6.526655 0.018376 2.043758 0.999539 24.742999 69.257106 0.617449 0.442403 -1.049194 0.023951 0.015116 -0.002557 0.028437 0.001963 0.021882 0.047989 0.007988 -0.007202 -0.054086 0.002306 0.051780 10.364108 12.705183 -1.293363 -0.860387 9.183120 -4.699477 9.204021 0.000004 59 C 13.389603 4.167377 2.429719 -0.286546 28.867677 0.43168697E+03 0.10247449E+05 8.388039 6.981849 -0.466769 1.834594 0.997399 30.998801 92.953779 0.609335 0.423451 -1.047714 -0.006596 -0.079825 0.037437 0.088414 0.005407 -0.014193 0.009257 0.026486 0.005197 -0.022218 -0.000015 0.022234 9.288843 10.474086 -0.036252 -0.347031 9.694767 -2.715448 7.697676 0.000004 60 C 6.465465 3.620754 1.817902 -0.273924 29.278137 0.43394325E+03 0.10294404E+05 8.436464 6.981027 -0.380382 1.864102 0.997027 30.727168 91.526470 0.613057 0.421150 -1.051185 0.005681 -0.046331 0.072803 0.086481 -0.017103 -0.001969 0.009838 0.018422 -0.036740 -0.020702 -0.006052 0.026754 9.383650 10.312277 -0.589040 0.142303 8.098433 -2.956058 9.740239 0.000003 61 C 14.852536 8.526571 10.226636 0.244069 30.558379 0.34809538E+03 0.77465491E+04 8.741238 6.418508 0.035726 2.049067 0.999405 24.523566 68.744156 0.620147 0.443814 -1.046677 -0.029275 -0.006243 0.017151 0.034499 -0.021883 -0.001613 0.046938 0.007026 0.025552 -0.052281 -0.000344 0.052625 10.309642 12.738424 0.772265 0.898939 9.486237 -4.739960 8.704264 0.000004 62 C 17.555407 8.723406 10.501202 0.229525 31.112069 0.36066347E+03 0.80847344E+04 8.816218 6.523646 0.016837 2.043515 0.999568 24.726007 69.199816 0.617494 0.442497 -1.049138 0.024428 -0.014642 0.002800 0.028617 -0.001362 -0.022098 0.047369 0.008750 -0.007258 -0.053921 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0.999681 104.161486 317.751122 0.550761 0.248983 -1.311113 0.002575 -0.094449 0.080257 0.123969 0.007203 0.014917 -0.135661 0.116888 -0.188534 -0.182707 0.086910 0.095797 25.549895 30.975036 2.954596 3.454728 23.336629 -5.346180 22.338018 0.000014 107 Br 6.786785 7.340178 1.283689 -0.434414 231.744648 0.77984653E+04 0.34827759E+06 24.174875 22.755164 1.604558 2.025331 0.999663 104.141083 317.663931 0.550817 0.248990 -1.311109 0.002322 0.080025 0.094282 0.123687 0.015171 -0.007619 0.135985 0.152632 -0.080492 -0.183031 0.087183 0.095849 25.542883 30.968722 3.450881 -2.957918 22.328846 5.344735 23.331081 0.000015 108 Br 19.387563 5.197055 11.253563 -0.434218 231.799515 0.78008649E+04 0.34841457E+06 24.179928 22.759596 1.604879 2.025354 0.999674 104.144925 317.698214 0.550725 0.249010 -1.311070 0.002546 -0.079603 -0.094014 0.123214 -0.014942 0.007136 0.136612 0.152326 -0.081578 -0.183561 0.087154 0.096408 25.548474 30.974428 -3.452739 2.957319 22.332846 5.346368 23.338148 0.000015 109 Br 9.936979 1.071555 4.984937 -0.434603 231.833999 0.78023586E+04 0.34849624E+06 24.181077 22.760472 1.605011 2.025264 0.999681 104.161204 317.749571 0.550765 0.248982 -1.311114 0.002574 0.080253 -0.094448 0.123966 0.014923 0.007204 -0.135672 0.152716 -0.081089 -0.182721 0.086913 0.095808 25.549707 30.974793 3.454691 2.954554 22.337850 -5.346150 23.336480 0.000015 110 Br 9.936969 11.465678 7.552315 -0.434559 231.809370 0.78016512E+04 0.34845693E+06 24.179597 22.760151 1.606702 2.025766 0.999683 104.156963 317.733645 0.550742 0.248998 -1.311093 0.002755 -0.080098 0.094308 0.123763 -0.014903 -0.007721 -0.136008 0.152423 -0.081140 -0.183011 0.087408 0.095603 25.547122 30.969865 -3.455616 -2.952948 22.337092 -5.345401 23.334408 0.000015 111 Br 19.387574 11.253550 5.197067 -0.434220 231.801485 0.78009492E+04 0.34841933E+06 24.180089 22.759742 1.604859 2.025347 0.999674 104.145218 317.699723 0.550722 0.249011 -1.311070 0.002553 -0.094013 -0.079604 0.123214 0.007143 -0.014950 0.136611 0.116939 -0.187709 -0.183559 0.087152 0.096407 25.548646 30.974651 2.957357 -3.452751 23.338291 5.346410 22.332996 0.000015 112 Br 6.786774 1.283683 7.340185 -0.434415 231.746546 0.77985515E+04 0.34828248E+06 24.175036 22.755316 1.604529 2.025324 0.999663 104.141294 317.665297 0.550814 0.248991 -1.311108 0.002322 0.094288 0.080025 0.123691 -0.007609 0.015169 0.135985 0.116577 -0.188681 -0.183032 0.087178 0.095854 25.543054 30.968931 -2.957961 3.450904 23.331233 5.344782 22.328998 0.000015 113 N 4.285527 4.678898 1.306382 -0.149736 38.954141 0.50201326E+03 0.12023261E+05 9.533243 7.217793 0.091595 2.051214 0.999147 27.524574 75.449463 0.657164 0.389157 -1.101384 -0.115149 -0.047347 0.071515 0.143581 -0.022868 0.017272 0.044974 0.080835 -0.094875 -0.079116 0.016469 0.062647 11.243692 13.870854 -2.310457 -0.688753 9.968108 -4.245771 9.892114 0.000003 114 N 15.520400 4.800509 1.443038 -0.156204 39.744748 0.51532701E+03 0.12407234E+05 9.648864 7.297053 0.131073 2.063550 0.999174 27.571883 75.461454 0.656554 0.387475 -1.103992 0.117268 -0.072716 0.044557 0.144999 0.019900 -0.027536 0.036589 0.091257 -0.084769 -0.074828 0.006199 0.068628 11.413849 13.980784 -0.488070 -2.429036 10.547993 -4.372783 9.712768 0.000003 115 N 16.886303 7.858335 11.230870 -0.149566 38.953194 0.50204542E+03 0.12024415E+05 9.533766 7.218586 0.091673 2.051215 0.999133 27.524581 75.454591 0.657041 0.389218 -1.101324 -0.115419 0.047124 -0.071747 0.143840 0.022533 -0.017319 0.044568 0.080475 -0.092141 -0.078342 0.016424 0.061918 11.244008 13.869631 2.308952 0.689660 9.968829 -4.246750 9.893564 0.000003 116 N 15.520377 7.736724 11.094214 -0.156876 39.735381 0.51521451E+03 0.12403227E+05 9.645401 7.294706 0.134777 2.064895 0.999193 27.569809 75.439486 0.656902 0.387310 -1.104165 0.117030 0.072355 -0.044288 0.144543 -0.019750 0.027954 0.036641 0.090773 -0.083672 -0.074791 0.006379 0.068413 11.409546 13.972453 0.486589 2.428329 10.545013 -4.372561 9.711172 0.000003 117 N 13.736105 4.962233 10.947528 -0.148914 38.896905 0.50116278E+03 0.11997558E+05 9.523751 7.211575 0.090209 2.051126 0.999142 27.499502 75.358912 0.657475 0.389146 -1.101414 -0.115362 -0.071996 -0.046552 0.143732 -0.017005 -0.023005 -0.044442 0.086892 -0.076742 -0.078528 0.015880 0.062649 11.231608 13.856156 0.686740 -2.308847 9.880716 4.240541 9.957952 0.000003 118 N 12.370178 4.825577 11.069140 -0.156769 39.756912 0.51549999E+03 0.12412533E+05 9.651597 7.298814 0.131452 2.063765 0.999210 27.576100 75.478277 0.656398 0.387532 -1.103944 0.116607 -0.044478 -0.072678 0.144421 0.028155 0.019645 -0.036779 0.087232 -0.094089 -0.074938 0.006493 0.068446 11.417336 13.984093 2.428840 -0.489490 9.716039 4.375454 10.551875 0.000003 119 N 13.736125 7.575000 1.589724 -0.149478 38.964066 0.50214949E+03 0.12027918E+05 9.537087 7.220393 0.089078 2.050316 0.999127 27.526476 75.470905 0.656793 0.389332 -1.101207 -0.115602 0.071323 0.046804 0.143672 0.017329 0.023197 -0.044376 0.087757 -0.076214 -0.078775 0.015664 0.063111 11.248655 13.876900 -0.688280 2.312199 9.896204 4.248836 9.972859 0.000003 120 N 12.370198 7.711656 1.468112 -0.156013 39.715276 0.51488389E+03 0.12393767E+05 9.644290 7.293902 0.130504 2.063643 0.999197 27.559818 75.417280 0.656705 0.387473 -1.104005 0.116397 0.045302 0.072812 0.144576 -0.028025 -0.019871 -0.036593 0.087145 -0.094890 -0.074835 0.006305 0.068530 11.408072 13.973604 -2.427450 0.488428 9.708231 4.370528 10.542382 0.000003 121 N 16.886309 11.230855 7.858350 -0.149563 38.953082 0.50204352E+03 0.12024357E+05 9.533748 7.218574 0.091667 2.051212 0.999133 27.524529 75.454386 0.657042 0.389218 -1.101324 -0.115417 -0.071741 0.047121 0.143835 -0.017321 0.022531 0.044561 0.086300 -0.074642 -0.078333 0.016420 0.061913 11.243984 13.869611 0.689644 2.308961 9.893529 -4.246735 9.968812 0.000003 122 N 15.520383 11.094200 7.736738 -0.156880 39.735232 0.51521289E+03 0.12403168E+05 9.645334 7.294664 0.134782 2.064896 0.999193 27.569781 75.439137 0.656909 0.387307 -1.104168 0.117032 -0.044285 0.072355 0.144544 0.027949 -0.019744 0.036639 0.087216 -0.094336 -0.074786 0.006377 0.068409 11.409457 13.972354 2.428298 0.486598 9.711089 -4.372512 10.544929 0.000003 123 N 4.285521 1.306378 4.678902 -0.149742 38.954336 0.50201635E+03 0.12023351E+05 9.533262 7.217805 0.091595 2.051214 0.999147 27.524657 75.449685 0.657165 0.389156 -1.101385 -0.115138 0.071511 -0.047347 0.143570 0.017275 -0.022867 0.044971 0.087841 -0.073794 -0.079109 0.016472 0.062637 11.243716 13.870880 -0.688752 -2.310463 9.892141 -4.245781 9.968128 0.000003 124 N 15.520394 1.443033 4.800514 -0.156189 39.744520 0.51532356E+03 0.12407138E+05 9.648855 7.297049 0.131112 2.063560 0.999173 27.571790 75.461319 0.656551 0.387477 -1.103990 0.117264 0.044568 -0.072713 0.144998 -0.027543 0.019899 0.036590 0.088015 -0.094503 -0.074832 0.006199 0.068633 11.413837 13.980758 -2.429032 -0.488068 9.712765 -4.372777 10.547988 0.000003 125 N 13.736114 1.589717 7.575008 -0.149479 38.964066 0.50214989E+03 0.12027929E+05 9.537083 7.220396 0.089090 2.050319 0.999127 27.526481 75.470897 0.656793 0.389332 -1.101207 -0.115598 0.046809 0.071319 0.143668 0.023201 0.017330 -0.044376 0.081975 -0.093550 -0.078777 0.015665 0.063112 11.248645 13.876905 2.312188 -0.688295 9.972837 4.248827 9.896192 0.000003 126 N 12.370187 1.468106 7.711664 -0.156007 39.714963 0.51487924E+03 0.12393617E+05 9.644213 7.293849 0.130479 2.063635 0.999197 27.559689 75.416608 0.656711 0.387471 -1.104008 0.116400 0.072809 0.045305 0.144577 -0.019874 -0.028026 -0.036586 0.091021 -0.083287 -0.074832 0.006297 0.068535 11.407977 13.973497 0.488415 -2.427438 10.542273 4.370484 9.708161 0.000003 127 N 13.736116 10.947516 4.962244 -0.148900 38.896350 0.50115506E+03 0.11997331E+05 9.523674 7.211531 0.090222 2.051131 0.999142 27.499282 75.358258 0.657475 0.389147 -1.101413 -0.115363 -0.046552 -0.072006 0.143738 -0.023008 -0.017010 -0.044436 0.081822 -0.091950 -0.078524 0.015874 0.062650 11.231504 13.856002 -2.308808 0.686749 9.957862 4.240498 9.880648 0.000003 128 N 12.370189 11.069127 4.825588 -0.156772 39.756922 0.51550045E+03 0.12412545E+05 9.651593 7.298814 0.131393 2.063746 0.999209 27.576111 75.478287 0.656398 0.387531 -1.103944 0.116600 -0.072675 -0.044477 0.144415 0.019643 0.028156 -0.036780 0.090662 -0.083809 -0.074940 0.006493 0.068447 11.417327 13.984074 -0.489480 2.428848 10.551859 4.375456 9.716049 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000524 The total net atomic charge of the unit cell is -0.000009 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= 68141 The rms potential error without charges in kcal/mol is= 9.41092 The rms potential error with partial charges in kcal/mol is= 0.70252 The RRMSE value at monopole order= 0.07465 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70142 The RRMSE value at monopole order with cloud penetration is= 0.07453 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54510 The RRMSE value at dipole order= 0.05792 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54226 The RRMSE value at dipole order with cloud penetration= 0.05762 ****************************************************** 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.