94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.274100 0.000000 0.000000 }, { 0.000000 9.389900 0.000000 }, { -0.663170 -4.694994 14.290607 }] Cu 7.905570 1.589975 5.500740 0.630193 Cu 5.342410 6.284915 8.789867 0.629233 Cu 0.705360 3.104931 8.789867 0.630193 Cu 3.268520 -1.590009 5.500740 0.629234 H 1.158679 5.421717 3.629814 0.137994 H 0.087172 4.211354 5.236078 0.086738 H 0.355941 2.474236 1.003201 0.128183 H 8.506729 1.370917 2.686634 0.103919 H 0.976134 5.465859 0.608780 0.119053 H 2.290361 5.452710 1.486223 0.116806 H 2.969809 3.474262 0.434434 0.099062 H 2.815201 0.726745 10.660793 0.137885 H 3.886708 -0.483608 9.054529 0.086776 H 3.617939 -2.220752 13.287406 0.129012 H 4.741251 -3.324060 11.603973 0.103625 H 2.997746 0.770869 13.681827 0.119949 H 1.683519 0.757726 12.804384 0.116186 H 1.004071 -1.220730 13.856173 0.099655 H 7.452251 -0.726811 10.660793 0.137995 H 8.523758 0.483552 9.054529 0.086738 H 8.254989 2.220670 13.287406 0.128182 H 0.104201 3.323989 11.603973 0.103919 H 7.634796 -0.770953 13.681827 0.119053 H 6.320569 -0.757804 12.804384 0.116806 H 5.641121 1.220644 13.856173 0.099062 H 5.795729 3.968161 3.629814 0.137885 H 4.724222 5.178514 5.236078 0.086776 H 4.992991 6.915658 1.003201 0.129012 H 3.869679 8.018966 2.686634 0.103624 H 5.613184 3.924037 0.608780 0.119949 H 6.927411 3.937180 1.486223 0.116186 H 7.606859 5.915636 0.434434 0.099655 C 0.789448 4.585078 3.412597 -0.183329 C 0.138755 3.860174 4.364351 0.098120 C 0.308732 2.854524 1.860637 -0.214618 C 0.907296 4.085539 2.112152 0.190490 C 8.919814 2.192533 2.878128 0.101958 C 1.624238 4.879928 1.051789 -0.241280 C 1.032571 -0.017859 5.807703 0.140242 C 0.704858 -0.888299 4.635873 0.550516 C 3.184432 -0.109895 10.878010 -0.181712 C 3.835125 -0.834793 9.926256 0.094888 C 3.665148 -1.840459 12.429970 -0.215363 C 3.066584 -0.609442 12.178455 0.190853 C 4.328166 -2.502443 11.412479 0.100499 C 2.349642 0.184940 13.238818 -0.241667 C 2.941309 4.677083 8.482904 0.138562 C 3.269022 3.806636 9.654734 0.550168 C 7.821482 0.109828 10.878010 -0.183329 C 8.472175 0.834732 9.926256 0.098120 C 8.302198 1.840382 12.429970 -0.214618 C 7.703634 0.609367 12.178455 0.190490 C -0.308884 2.502373 11.412479 0.101958 C 6.986692 -0.185022 13.238818 -0.241280 C 7.578359 4.712765 8.482904 0.140244 C 7.906072 5.583205 9.654734 0.550517 C 5.426498 4.804801 3.412597 -0.181712 C 4.775805 5.529699 4.364351 0.094887 C 4.945782 6.535365 1.860637 -0.215363 C 5.544346 5.304348 2.112152 0.190853 C 4.282764 7.197349 2.878128 0.100498 C 6.261288 4.509966 1.051789 -0.241667 C 5.669621 0.017823 5.807703 0.138561 C 5.341908 0.888270 4.635873 0.550167 C 2.318525 4.046108 0.000000 -0.176328 C 6.955575 5.343792 0.000000 -0.176328 N 8.841622 2.671414 4.123412 -0.202716 N 0.376627 0.996249 6.333025 -0.197814 N 1.136589 1.456351 7.323364 -0.071071 N 2.251041 0.746474 7.389673 -0.044232 N 2.196346 -0.188757 6.429916 -0.214325 N 4.406358 -2.023555 10.167195 -0.199066 N 3.597253 5.691194 7.957582 -0.196336 N 2.837291 6.151302 6.967243 -0.070423 N 1.722839 5.441426 6.900934 -0.044363 N 1.777534 4.506189 7.860691 -0.214692 N -0.230692 2.023492 10.167195 -0.202716 N 8.234303 3.698657 7.957582 -0.197815 N 7.474341 3.238555 6.967243 -0.071071 N 6.359889 3.948432 6.900934 -0.044231 N 6.414584 4.883663 7.860691 -0.214328 N 4.204572 6.718461 4.123412 -0.199063 N 5.013677 -0.996288 6.333025 -0.196333 N 5.773639 -1.456396 7.323364 -0.070427 N 6.888091 -0.746520 7.389673 -0.044362 N 6.833396 0.188717 6.429916 -0.214691 O 1.636522 7.684681 4.364351 -0.511796 O 8.895878 -0.748388 4.073395 -0.534235 O 2.337358 2.989714 9.926256 -0.510685 O 4.352102 3.946544 10.217212 -0.534514 O 6.974408 -2.989775 9.926256 -0.511797 O -0.284948 5.443294 10.217212 -0.534235 O 6.273572 1.705192 4.364351 -0.510685 O 4.258828 0.748362 4.073395 -0.534512 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 7.905570 1.589975 5.500740 0.630193 83.198835 0.14043893E+04 0.41228725E+05 16.063137 12.730277 1.345590 2.296576 0.994021 45.523813 115.959938 0.482141 0.432732 -1.131626 -0.050526 -0.014301 -0.042424 0.067507 -0.012595 0.042601 -0.006213 0.064930 -0.043308 -0.037881 -0.027386 0.065267 19.483675 24.908215 3.852096 -2.567941 18.571937 -4.152714 14.970875 0.734428 2 Cu 5.342410 6.284915 8.789867 0.629233 83.342548 0.14073392E+04 0.41340771E+05 16.087858 12.749112 1.340474 2.294664 0.994032 45.555058 116.109807 0.481431 0.433104 -1.131280 0.051500 -0.015313 0.042040 0.068221 0.012990 0.043029 0.006741 0.064256 -0.041577 -0.037933 -0.027539 0.065472 19.514515 24.947095 -3.858525 -2.573222 18.601885 4.159604 14.994566 0.735088 3 Cu 0.705360 3.104931 8.789867 0.630193 83.198944 0.14043914E+04 0.41228794E+05 16.063128 12.730269 1.345612 2.296582 0.994022 45.523890 115.960051 0.482142 0.432731 -1.131627 0.050526 0.014301 0.042423 0.067507 -0.012594 0.042601 -0.006215 0.064933 -0.043308 -0.037880 -0.027388 0.065268 19.483666 24.908211 3.852094 -2.567940 18.571925 -4.152712 14.970863 0.734430 4 Cu 3.268520 -1.590009 5.500740 0.629234 83.341796 0.14073242E+04 0.41340275E+05 16.087888 12.749142 1.340354 2.294631 0.994032 45.554584 116.109010 0.481424 0.433111 -1.131274 -0.051496 0.015317 -0.042043 0.068221 0.012994 0.043026 0.006727 0.064240 -0.041574 -0.037933 -0.027530 0.065462 19.514544 24.947130 -3.858528 -2.573220 18.601912 4.159604 14.994590 0.735078 5 H 1.158679 5.421717 3.629814 0.137994 0.942111 0.67138134E+01 0.64271105E+02 1.691739 1.593668 -1.321579 2.264163 0.994140 3.726196 10.947081 0.451026 1.418593 -0.678156 0.012467 0.030492 0.008250 0.033960 0.006162 -0.005117 0.000531 0.000586 0.010704 -0.009232 0.001432 0.007801 1.730466 1.511955 0.388859 0.061491 2.133329 0.255025 1.546114 0.000513 6 H 0.087172 4.211354 5.236078 0.086738 1.285027 0.95996144E+01 0.99889509E+02 2.027106 1.863426 -1.488475 2.157369 0.991774 4.142694 12.443067 0.433949 1.356443 -0.689914 -0.003061 0.020264 0.040352 0.045258 -0.008303 -0.008065 0.000531 -0.013981 0.027091 -0.017322 0.004276 0.013047 2.103701 1.643033 0.068985 -0.104240 1.757775 0.398415 2.910293 0.000780 7 H 0.355941 2.474236 1.003201 0.128183 1.042985 0.75374886E+01 0.71708800E+02 1.594488 1.525770 -0.909208 2.450135 0.999151 3.183510 8.312385 0.555875 1.158198 -0.738947 0.002914 -0.017348 -0.029464 0.034316 0.010269 -0.003287 0.008319 -0.017727 0.013439 -0.017791 0.002440 0.015351 1.611057 1.361508 0.022968 -0.107459 1.420068 0.144286 2.051594 0.000426 8 H 8.506729 1.370917 2.686634 0.103919 1.248208 0.92691275E+01 0.93322710E+02 1.835341 1.719772 -1.101690 2.353641 0.996672 3.471828 9.477652 0.508421 1.196559 -0.729333 -0.021934 -0.044615 -0.015239 0.051998 0.014599 0.000537 0.013237 -0.011381 0.017974 -0.020808 -0.000696 0.021504 1.867709 1.653456 0.392842 0.019682 2.386849 0.007841 1.562822 0.000681 9 H 0.976134 5.465859 0.608780 0.119053 1.048412 0.80509616E+01 0.79171349E+02 1.711002 1.658644 -0.801585 2.485346 0.998083 3.535192 9.908344 0.486067 1.281416 -0.708627 -0.015142 0.012228 -0.014537 0.024292 -0.006572 0.001889 -0.000126 0.003371 -0.005778 -0.006102 -0.001896 0.007998 1.732568 1.907451 -0.304236 0.294402 1.544163 -0.246562 1.746091 -0.000158 10 H 2.290361 5.452710 1.486223 0.116806 1.039546 0.79466816E+01 0.78322705E+02 1.731053 1.671065 -0.967562 2.406186 0.996942 3.670006 10.485172 0.471598 1.317748 -0.699818 0.018469 0.009091 0.012844 0.024263 0.000236 0.000277 0.003401 -0.001967 0.018078 -0.004028 -0.003253 0.007280 1.754656 1.937496 0.365824 0.237753 1.579658 0.255761 1.746815 -0.000048 11 H 2.969809 3.474262 0.434434 0.099062 1.122222 0.90201644E+01 0.90899941E+02 1.766714 1.740341 -0.821885 2.477254 0.997893 3.573583 10.009480 0.482693 1.259174 -0.714548 0.020395 -0.010561 0.015671 0.027804 -0.007157 0.002473 -0.003883 0.002939 0.006170 -0.008559 -0.000496 0.009055 1.763156 1.984304 -0.280101 0.127946 1.573524 -0.143543 1.731639 0.000020 12 H 2.815201 0.726745 10.660793 0.137885 0.940391 0.66960408E+01 0.64028986E+02 1.686622 1.589232 -1.304221 2.271241 0.994381 3.715978 10.894516 0.452855 1.414451 -0.678965 -0.012422 0.030684 -0.008373 0.034145 -0.006154 -0.005188 -0.000588 0.000821 0.010937 -0.009295 0.001412 0.007883 1.725059 1.507712 -0.386836 0.061152 2.125718 -0.253699 1.541748 0.000513 13 H 3.886708 -0.483608 9.054529 0.086776 1.280248 0.95550959E+01 0.99275741E+02 2.019377 1.857081 -1.471041 2.164725 0.992092 4.130753 12.383517 0.435552 1.353499 -0.690533 0.002827 0.020072 -0.040586 0.045366 0.008273 -0.008007 -0.000666 -0.013885 0.026816 -0.017182 0.004151 0.013031 2.095326 1.637796 -0.068591 -0.103533 1.751632 -0.395756 2.896550 0.000780 14 H 3.617939 -2.220752 13.287406 0.129012 1.041741 0.75251019E+01 0.71554314E+02 1.592311 1.523748 -0.904512 2.452140 0.999178 3.181534 8.302365 0.556721 1.157032 -0.739208 -0.003083 -0.016954 0.029014 0.033745 -0.010421 -0.003159 -0.008538 -0.017902 0.013821 -0.017995 0.002315 0.015680 1.608851 1.359857 -0.022898 -0.107242 1.418270 -0.143972 2.048424 0.000426 15 H 4.741251 -3.324060 11.603973 0.103625 1.241620 0.92091937E+01 0.92552806E+02 1.827505 1.713172 -1.093355 2.358046 0.996839 3.464166 9.442829 0.509949 1.195121 -0.729681 0.022013 -0.045051 0.014971 0.052329 -0.014420 0.000708 -0.013394 -0.011273 0.018463 -0.020683 -0.000936 0.021619 1.859490 1.646960 -0.389677 0.019479 2.374478 -0.007609 1.557031 0.000680 16 H 2.997746 0.770869 13.681827 0.119949 1.049357 0.80606585E+01 0.79301960E+02 1.712964 1.660363 -0.804099 2.484209 0.998003 3.536808 9.919733 0.485429 1.282528 -0.708371 0.014966 0.011755 0.014394 0.023861 0.006499 0.001904 0.000147 0.003282 -0.005942 -0.006002 -0.001948 0.007951 1.734622 1.909894 0.304951 0.295122 1.545813 0.247117 1.748159 -0.000158 17 H 1.683519 0.757726 12.804384 0.116186 1.042714 0.79741911E+01 0.78639001E+02 1.732314 1.672089 -0.950312 2.413035 0.997185 3.673273 10.487599 0.472380 1.314811 -0.700411 -0.018614 0.008968 -0.012868 0.024342 -0.000359 0.000106 -0.003409 -0.002331 0.018246 -0.004289 -0.003058 0.007347 1.756011 1.939201 -0.366501 0.238319 1.580770 -0.256223 1.748064 -0.000048 18 H 1.004071 -1.220730 13.856173 0.099655 1.122116 0.90171771E+01 0.90845933E+02 1.765005 1.738698 -0.811544 2.480841 0.997970 3.572496 9.999229 0.483573 1.257213 -0.714955 -0.020612 -0.010664 -0.015631 0.027980 0.006886 0.002581 0.003668 0.002512 0.006938 -0.008301 -0.000478 0.008780 1.761453 1.982291 0.279690 0.127857 1.572084 0.143329 1.729984 0.000020 19 H 7.452251 -0.726811 10.660793 0.137995 0.942108 0.67137947E+01 0.64270882E+02 1.691736 1.593666 -1.321577 2.264165 0.994140 3.726191 10.947064 0.451026 1.418594 -0.678156 -0.012467 -0.030492 -0.008251 0.033960 0.006162 -0.005117 0.000531 0.000586 0.010704 -0.009232 0.001432 0.007801 1.730464 1.511953 0.388858 0.061491 2.133326 0.255025 1.546112 0.000513 20 H 8.523758 0.483552 9.054529 0.086738 1.285027 0.95996118E+01 0.99889473E+02 2.027106 1.863426 -1.488475 2.157369 0.991774 4.142693 12.443063 0.433949 1.356443 -0.689914 0.003061 -0.020264 -0.040352 0.045258 -0.008303 -0.008065 0.000531 -0.013981 0.027091 -0.017322 0.004276 0.013047 2.103700 1.643033 0.068985 -0.104240 1.757775 0.398415 2.910293 0.000780 21 H 8.254989 2.220670 13.287406 0.128182 1.042986 0.75374985E+01 0.71708914E+02 1.594488 1.525771 -0.909209 2.450134 0.999151 3.183512 8.312390 0.555875 1.158198 -0.738947 -0.002914 0.017348 0.029464 0.034316 0.010269 -0.003287 0.008319 -0.017727 0.013440 -0.017791 0.002440 0.015351 1.611058 1.361509 0.022968 -0.107459 1.420069 0.144286 2.051596 0.000426 22 H 0.104201 3.323989 11.603973 0.103919 1.248210 0.92691376E+01 0.93322841E+02 1.835343 1.719773 -1.101692 2.353640 0.996672 3.471829 9.477657 0.508421 1.196560 -0.729333 0.021934 0.044615 0.015239 0.051998 0.014599 0.000537 0.013237 -0.011381 0.017974 -0.020808 -0.000696 0.021504 1.867710 1.653457 0.392842 0.019682 2.386851 0.007841 1.562823 0.000681 23 H 7.634796 -0.770953 13.681827 0.119053 1.048412 0.80509614E+01 0.79171353E+02 1.711003 1.658645 -0.801586 2.485346 0.998083 3.535192 9.908347 0.486066 1.281417 -0.708626 0.015142 -0.012228 0.014537 0.024292 -0.006572 0.001889 -0.000126 0.003371 -0.005778 -0.006102 -0.001896 0.007998 1.732569 1.907452 -0.304236 0.294402 1.544163 -0.246562 1.746092 -0.000158 24 H 6.320569 -0.757804 12.804384 0.116806 1.039546 0.79466792E+01 0.78322665E+02 1.731052 1.671064 -0.967560 2.406187 0.996942 3.670005 10.485164 0.471599 1.317746 -0.699818 -0.018469 -0.009091 -0.012844 0.024263 0.000236 0.000277 0.003401 -0.001967 0.018078 -0.004028 -0.003253 0.007280 1.754655 1.937495 0.365824 0.237753 1.579657 0.255760 1.746813 -0.000048 25 H 5.641121 1.220644 13.856173 0.099062 1.122222 0.90201646E+01 0.90899941E+02 1.766714 1.740341 -0.821885 2.477254 0.997893 3.573583 10.009479 0.482693 1.259173 -0.714548 -0.020395 0.010561 -0.015671 0.027804 -0.007157 0.002473 -0.003883 0.002939 0.006170 -0.008559 -0.000496 0.009055 1.763155 1.984304 -0.280101 0.127946 1.573524 -0.143543 1.731639 0.000020 26 H 5.795729 3.968161 3.629814 0.137885 0.940392 0.66960434E+01 0.64029020E+02 1.686622 1.589233 -1.304222 2.271241 0.994381 3.715979 10.894521 0.452855 1.414451 -0.678965 0.012422 -0.030684 0.008373 0.034145 -0.006154 -0.005188 -0.000588 0.000821 0.010937 -0.009295 0.001412 0.007883 1.725060 1.507712 -0.386836 0.061152 2.125719 -0.253699 1.541748 0.000513 27 H 4.724222 5.178514 5.236078 0.086776 1.280247 0.95550776E+01 0.99275505E+02 2.019376 1.857080 -1.471039 2.164726 0.992092 4.130749 12.383503 0.435552 1.353500 -0.690533 -0.002827 -0.020072 0.040586 0.045366 0.008273 -0.008007 -0.000666 -0.013885 0.026816 -0.017182 0.004151 0.013031 2.095324 1.637794 -0.068591 -0.103532 1.751631 -0.395756 2.896548 0.000780 28 H 4.992991 6.915658 1.003201 0.129012 1.041743 0.75251165E+01 0.71554490E+02 1.592313 1.523750 -0.904514 2.452139 0.999178 3.181537 8.302376 0.556720 1.157032 -0.739208 0.003083 0.016954 -0.029014 0.033745 -0.010421 -0.003159 -0.008538 -0.017902 0.013821 -0.017995 0.002315 0.015680 1.608852 1.359859 -0.022898 -0.107242 1.418271 -0.143972 2.048427 0.000426 29 H 3.869679 8.018966 2.686634 0.103624 1.241622 0.92092061E+01 0.92552959E+02 1.827507 1.713173 -1.093355 2.358046 0.996839 3.464168 9.442835 0.509948 1.195121 -0.729681 -0.022013 0.045051 -0.014971 0.052328 -0.014420 0.000708 -0.013393 -0.011273 0.018464 -0.020683 -0.000935 0.021618 1.859491 1.646961 -0.389677 0.019479 2.374480 -0.007609 1.557032 0.000680 30 H 5.613184 3.924037 0.608780 0.119949 1.049357 0.80606594E+01 0.79301972E+02 1.712965 1.660363 -0.804099 2.484209 0.998003 3.536808 9.919734 0.485429 1.282528 -0.708371 -0.014966 -0.011755 -0.014394 0.023861 0.006499 0.001904 0.000147 0.003282 -0.005942 -0.006002 -0.001948 0.007951 1.734622 1.909895 0.304951 0.295122 1.545813 0.247117 1.748160 -0.000158 31 H 6.927411 3.937180 1.486223 0.116186 1.042714 0.79741918E+01 0.78639008E+02 1.732314 1.672089 -0.950311 2.413036 0.997185 3.673273 10.487598 0.472380 1.314810 -0.700411 0.018614 -0.008968 0.012868 0.024342 -0.000359 0.000106 -0.003409 -0.002331 0.018246 -0.004289 -0.003058 0.007347 1.756011 1.939201 -0.366501 0.238319 1.580769 -0.256223 1.748064 -0.000048 32 H 7.606859 5.915636 0.434434 0.099655 1.122116 0.90171714E+01 0.90845861E+02 1.765005 1.738697 -0.811543 2.480842 0.997970 3.572495 9.999225 0.483573 1.257213 -0.714955 0.020612 0.010664 0.015631 0.027980 0.006886 0.002581 0.003668 0.002512 0.006938 -0.008301 -0.000478 0.008780 1.761452 1.982290 0.279690 0.127857 1.572083 0.143329 1.729983 0.000020 33 C 0.789448 4.585078 3.412597 -0.183329 33.063704 0.44728915E+03 0.10599563E+05 9.009462 7.089069 0.149340 2.034294 0.998695 29.298717 84.793896 0.613459 0.421329 -1.060206 -0.006775 0.002147 0.011243 0.013301 -0.011515 0.004120 -0.006726 0.002929 -0.067261 -0.023867 -0.000179 0.024047 10.163410 7.133362 2.908230 -2.651946 9.346692 -0.382180 14.010177 0.004188 34 C 0.138755 3.860174 4.364351 0.098120 26.600354 0.33761500E+03 0.75091269E+04 7.929039 6.243277 0.048372 2.031100 0.999593 26.449302 75.856983 0.636068 0.432947 -1.045749 -0.008708 -0.038623 -0.029654 0.049467 -0.041258 0.023053 0.013841 0.011019 -0.073691 -0.052952 -0.001899 0.054852 8.845823 6.494967 2.991712 -1.942916 9.185616 -0.619202 10.856886 -0.000738 35 C 0.308732 2.854524 1.860637 -0.214618 31.563941 0.44103936E+03 0.10361126E+05 8.551361 6.936589 0.358960 2.087196 0.999739 29.388209 83.268330 0.637281 0.409115 -1.073561 0.004022 -0.018661 0.007848 0.020639 -0.001679 -0.001428 0.010944 -0.009436 0.038383 -0.011422 -0.007396 0.018818 9.370439 7.135027 2.937488 -2.685417 9.029715 -2.058506 11.946574 0.004146 36 C 0.907296 4.085539 2.112152 0.190490 29.752286 0.37710103E+03 0.85133555E+04 8.530161 6.579894 0.143562 2.079693 0.999298 24.795836 68.726184 0.630161 0.430538 -1.060637 0.025862 0.014324 -0.023335 0.037664 -0.005606 -0.012718 -0.014290 0.017847 -0.003027 -0.024105 0.005573 0.018532 9.976813 7.536450 2.875039 -3.820326 8.049884 -1.516725 14.344106 -0.004634 37 C 8.919814 2.192533 2.878128 0.101958 25.809734 0.32784392E+03 0.71998023E+04 7.653137 6.093734 0.151819 2.066301 0.999790 25.822658 72.315032 0.656631 0.424748 -1.056401 0.015980 0.031096 0.035971 0.050162 -0.020961 0.021574 0.021452 0.017284 -0.074434 -0.048507 0.012563 0.035944 8.437237 5.976630 2.325555 -2.108334 8.554788 -1.542950 10.780293 -0.001271 38 C 1.624238 4.879928 1.051789 -0.241280 29.869633 0.43333422E+03 0.10220536E+05 8.499865 6.926882 -0.140720 1.950429 0.997443 29.688386 86.621647 0.625420 0.415225 -1.060675 0.020163 -0.072676 -0.025923 0.079751 -0.007584 -0.023063 0.011576 -0.003747 0.069095 -0.024828 -0.013325 0.038153 9.896835 9.513362 0.586522 -3.755686 6.502117 -0.646282 13.675025 0.000083 39 C 1.032571 -0.017859 5.807703 0.140242 30.327270 0.37304284E+03 0.85114748E+04 8.824086 6.705331 -0.048267 2.005043 0.999479 26.551928 77.270578 0.593946 0.451974 -1.033983 0.005462 0.044736 0.054287 0.070556 0.038458 -0.032414 -0.058168 -0.006795 0.006393 -0.056522 -0.031170 0.087692 10.231994 9.801134 -2.564531 0.994912 11.137958 4.764763 9.756890 -0.002934 40 C 0.704858 -0.888299 4.635873 0.550516 24.119797 0.26048378E+03 0.54577499E+04 7.655487 5.749228 -0.041217 2.042898 0.999326 22.880026 64.764948 0.614333 0.475850 -1.016116 -0.003690 -0.057151 -0.058347 0.081757 0.055099 -0.054685 -0.068483 -0.065556 0.013014 -0.074232 -0.050474 0.124707 8.667050 10.644244 -2.682282 1.642620 8.240982 2.153615 7.115925 -0.002388 41 C 3.184432 -0.109895 10.878010 -0.181712 33.053840 0.44719054E+03 0.10598187E+05 9.014673 7.094739 0.142990 2.032798 0.998763 29.290649 84.814757 0.612288 0.422096 -1.059570 0.006487 0.000967 -0.011625 0.013348 0.011044 0.002841 0.007114 0.002130 -0.066777 -0.023764 0.000486 0.023277 10.168140 7.137467 -2.908468 -2.653279 9.349060 0.382951 14.017893 0.004186 42 C 3.835125 -0.834793 9.926256 0.094888 26.663983 0.33869304E+03 0.75394326E+04 7.943963 6.256129 0.024014 2.023087 0.999540 26.488285 76.011291 0.634947 0.433348 -1.045462 0.007898 -0.036234 0.028952 0.047048 0.042573 0.022621 -0.013908 0.012001 -0.073697 -0.053418 -0.002722 0.056140 8.862052 6.508972 -2.999516 -1.946936 9.204478 0.623213 10.872706 -0.000736 43 C 3.665148 -1.840459 12.429970 -0.215363 31.561998 0.44100287E+03 0.10360398E+05 8.551956 6.937315 0.358441 2.087374 0.999744 29.388125 83.277629 0.637086 0.409235 -1.073447 -0.003994 -0.019768 -0.009492 0.022289 0.002229 -0.001713 -0.010066 -0.007462 0.040123 -0.011117 -0.007272 0.018389 9.370840 7.135369 -2.936570 -2.685770 9.028952 2.058842 11.948200 0.004147 44 C 3.066584 -0.609442 12.178455 0.190853 29.764735 0.37732113E+03 0.85196816E+04 8.532238 6.581676 0.143755 2.079520 0.999274 24.803665 68.756380 0.630087 0.430520 -1.060634 -0.024238 0.013465 0.024081 0.036724 0.005058 -0.013085 0.013990 0.017862 -0.006818 -0.023883 0.004988 0.018894 9.979181 7.538617 -2.876216 -3.822583 8.051489 1.520205 14.347438 -0.004635 45 C 4.328166 -2.502443 11.412479 0.100499 25.904310 0.32939317E+03 0.72433370E+04 7.676905 6.112919 0.148754 2.064558 0.999762 25.878893 72.552226 0.654739 0.425416 -1.055843 -0.014342 0.029692 -0.035548 0.048487 0.021416 0.022306 -0.023214 0.017772 -0.071844 -0.050131 0.014143 0.035989 8.463841 5.994622 -2.330394 -2.118587 8.575479 1.552477 10.821422 -0.001266 46 C 2.349642 0.184940 13.238818 -0.241667 29.827513 0.43254091E+03 0.10196122E+05 8.488075 6.917268 -0.134214 1.952689 0.997515 29.662091 86.492162 0.626361 0.414833 -1.061033 -0.021839 -0.072602 0.024852 0.079785 0.007461 -0.022828 -0.012509 -0.003982 0.066783 -0.024433 -0.013496 0.037930 9.882500 9.500474 -0.585552 -3.745847 6.494658 0.645233 13.652368 0.000082 47 C 2.941309 4.677083 8.482904 0.138562 30.367469 0.37361993E+03 0.85280310E+04 8.831307 6.710251 -0.057481 2.002115 0.999488 26.576769 77.361028 0.593757 0.451938 -1.033992 -0.005526 0.043693 -0.053193 0.069059 -0.038882 -0.033182 0.059251 -0.006626 0.007394 -0.057522 -0.031717 0.089239 10.240627 9.809851 2.567434 0.995744 11.147653 -4.768837 9.764377 -0.002934 48 C 3.269022 3.806636 9.654734 0.550168 24.147096 0.26082895E+03 0.54671989E+04 7.663445 5.754728 -0.039186 2.042890 0.999311 22.896113 64.839399 0.613722 0.476129 -1.015890 0.004305 -0.056623 0.058290 0.081379 -0.055167 -0.054541 0.067985 -0.066188 0.013105 -0.074437 -0.049926 0.124362 8.676275 10.656510 2.685129 1.645185 8.249155 -2.155993 7.123160 -0.002380 49 C 7.821482 0.109828 10.878010 -0.183329 33.063679 0.44728878E+03 0.10599551E+05 9.009456 7.089064 0.149343 2.034296 0.998695 29.298700 84.793814 0.613459 0.421329 -1.060207 0.006775 -0.002147 -0.011243 0.013301 -0.011515 0.004120 -0.006726 0.002929 -0.067261 -0.023867 -0.000179 0.024047 10.163402 7.133357 2.908228 -2.651943 9.346686 -0.382180 14.010164 0.004188 50 C 8.472175 0.834732 9.926256 0.098120 26.600345 0.33761488E+03 0.75091234E+04 7.929036 6.243276 0.048372 2.031100 0.999593 26.449297 75.856956 0.636068 0.432947 -1.045749 0.008708 0.038623 0.029654 0.049467 -0.041258 0.023053 0.013841 0.011019 -0.073691 -0.052953 -0.001899 0.054851 8.845820 6.494964 2.991711 -1.942914 9.185613 -0.619201 10.856881 -0.000738 51 C 8.302198 1.840382 12.429970 -0.214618 31.563924 0.44103905E+03 0.10361116E+05 8.551357 6.936585 0.358961 2.087196 0.999739 29.388200 83.268288 0.637281 0.409115 -1.073561 -0.004022 0.018661 -0.007848 0.020639 -0.001679 -0.001428 0.010944 -0.009436 0.038384 -0.011422 -0.007396 0.018819 9.370434 7.135023 2.937486 -2.685416 9.029711 -2.058505 11.946569 0.004146 52 C 7.703634 0.609367 12.178455 0.190490 29.752286 0.37710106E+03 0.85133559E+04 8.530159 6.579894 0.143563 2.079693 0.999298 24.795836 68.726174 0.630161 0.430538 -1.060637 -0.025862 -0.014324 0.023335 0.037664 -0.005606 -0.012718 -0.014290 0.017847 -0.003027 -0.024105 0.005573 0.018532 9.976811 7.536449 2.875039 -3.820324 8.049883 -1.516726 14.344102 -0.004634 53 C -0.308884 2.502373 11.412479 0.101958 25.809725 0.32784380E+03 0.71997989E+04 7.653135 6.093732 0.151819 2.066301 0.999790 25.822655 72.315017 0.656632 0.424748 -1.056401 -0.015980 -0.031096 -0.035971 0.050162 -0.020961 0.021574 0.021452 0.017284 -0.074434 -0.048507 0.012563 0.035945 8.437234 5.976629 2.325555 -2.108333 8.554786 -1.542950 10.780288 -0.001270 54 C 6.986692 -0.185022 13.238818 -0.241280 29.869633 0.43333425E+03 0.10220537E+05 8.499864 6.926882 -0.140720 1.950429 0.997443 29.688386 86.621641 0.625420 0.415225 -1.060675 -0.020163 0.072676 0.025923 0.079751 -0.007584 -0.023063 0.011577 -0.003746 0.069095 -0.024828 -0.013325 0.038153 9.896833 9.513360 0.586522 -3.755684 6.502117 -0.646282 13.675022 0.000083 55 C 7.578359 4.712765 8.482904 0.140244 30.327280 0.37304291E+03 0.85114782E+04 8.824092 6.705334 -0.048274 2.005040 0.999479 26.551944 77.270670 0.593945 0.451974 -1.033983 -0.005462 -0.044735 -0.054287 0.070556 0.038458 -0.032414 -0.058169 -0.006796 0.006392 -0.056522 -0.031170 0.087693 10.232002 9.801143 -2.564536 0.994910 11.137968 4.764766 9.756895 -0.002935 56 C 7.906072 5.583205 9.654734 0.550517 24.119791 0.26048365E+03 0.54577470E+04 7.655487 5.749227 -0.041217 2.042898 0.999326 22.880026 64.764957 0.614332 0.475850 -1.016115 0.003690 0.057151 0.058348 0.081758 0.055100 -0.054685 -0.068484 -0.065556 0.013014 -0.074233 -0.050475 0.124708 8.667050 10.644244 -2.682281 1.642621 8.240980 2.153615 7.115924 -0.002388 57 C 5.426498 4.804801 3.412597 -0.181712 33.053854 0.44719086E+03 0.10598197E+05 9.014677 7.094743 0.142988 2.032797 0.998763 29.290660 84.814810 0.612287 0.422096 -1.059570 -0.006487 -0.000967 0.011625 0.013348 0.011044 0.002840 0.007115 0.002130 -0.066776 -0.023763 0.000486 0.023277 10.168143 7.137469 -2.908467 -2.653278 9.349061 0.382948 14.017901 0.004186 58 C 4.775805 5.529699 4.364351 0.094887 26.663980 0.33869307E+03 0.75394326E+04 7.943960 6.256128 0.024019 2.023088 0.999540 26.488275 76.011233 0.634947 0.433347 -1.045462 -0.007898 0.036234 -0.028952 0.047047 0.042573 0.022621 -0.013908 0.012001 -0.073696 -0.053417 -0.002722 0.056139 8.862049 6.508969 -2.999514 -1.946934 9.204474 0.623212 10.872703 -0.000736 59 C 4.945782 6.535365 1.860637 -0.215363 31.562004 0.44100305E+03 0.10360404E+05 8.551960 6.937318 0.358439 2.087373 0.999744 29.388132 83.277672 0.637086 0.409235 -1.073446 0.003994 0.019768 0.009492 0.022289 0.002229 -0.001713 -0.010066 -0.007462 0.040123 -0.011116 -0.007272 0.018389 9.370843 7.135371 -2.936571 -2.685770 9.028956 2.058841 11.948202 0.004147 60 C 5.544346 5.304348 2.112152 0.190853 29.764731 0.37732109E+03 0.85196809E+04 8.532239 6.581677 0.143755 2.079519 0.999274 24.803664 68.756391 0.630087 0.430520 -1.060634 0.024238 -0.013465 -0.024081 0.036725 0.005058 -0.013084 0.013990 0.017862 -0.006819 -0.023883 0.004989 0.018894 9.979181 7.538617 -2.876215 -3.822580 8.051489 1.520202 14.347438 -0.004635 61 C 4.282764 7.197349 2.878128 0.100498 25.904305 0.32939310E+03 0.72433346E+04 7.676903 6.112917 0.148758 2.064559 0.999762 25.878884 72.552182 0.654739 0.425416 -1.055843 0.014343 -0.029692 0.035547 0.048486 0.021415 0.022306 -0.023214 0.017771 -0.071843 -0.050131 0.014143 0.035988 8.463838 5.994620 -2.330393 -2.118586 8.575477 1.552475 10.821418 -0.001266 62 C 6.261288 4.509966 1.051789 -0.241667 29.827500 0.43254072E+03 0.10196116E+05 8.488073 6.917267 -0.134214 1.952689 0.997515 29.662084 86.492140 0.626361 0.414833 -1.061033 0.021839 0.072602 -0.024852 0.079785 0.007461 -0.022828 -0.012509 -0.003982 0.066783 -0.024433 -0.013496 0.037929 9.882497 9.500471 -0.585552 -3.745845 6.494657 0.645232 13.652364 0.000082 63 C 5.669621 0.017823 5.807703 0.138561 30.367450 0.37361968E+03 0.85280225E+04 8.831299 6.710245 -0.057472 2.002118 0.999488 26.576745 77.360899 0.593758 0.451937 -1.033993 0.005526 -0.043693 0.053193 0.069059 -0.038882 -0.033182 0.059251 -0.006625 0.007394 -0.057522 -0.031717 0.089238 10.240617 9.809836 2.567429 0.995742 11.147644 -4.768835 9.764370 -0.002933 64 C 5.341908 0.888270 4.635873 0.550167 24.147107 0.26082910E+03 0.54672023E+04 7.663446 5.754728 -0.039182 2.042892 0.999311 22.896115 64.839394 0.613723 0.476129 -1.015891 -0.004304 0.056623 -0.058290 0.081378 -0.055167 -0.054541 0.067985 -0.066188 0.013105 -0.074436 -0.049925 0.124362 8.676276 10.656511 2.685129 1.645186 8.249155 -2.155993 7.123162 -0.002380 65 C 2.318525 4.046108 0.000000 -0.176328 27.540492 0.41521341E+03 0.97334204E+04 8.173591 6.854550 -0.165952 1.934623 0.998765 29.751159 87.839006 0.615736 0.424344 -1.050129 0.001256 0.101403 0.000398 0.101412 -0.000540 -0.029570 -0.000876 0.016284 0.080757 -0.023353 -0.021129 0.044482 9.453423 9.407690 -0.000281 -4.245916 5.876355 -0.000265 13.076224 -0.000078 66 C 6.955575 5.343792 0.000000 -0.176328 27.540491 0.41521341E+03 0.97334202E+04 8.173590 6.854549 -0.165951 1.934624 0.998765 29.751157 87.838993 0.615736 0.424344 -1.050129 -0.001256 -0.101403 -0.000398 0.101412 -0.000540 -0.029570 -0.000876 0.016284 0.080757 -0.023353 -0.021129 0.044482 9.453421 9.407689 -0.000281 -4.245915 5.876355 -0.000266 13.076221 -0.000078 67 N 8.841622 2.671414 4.123412 -0.202716 36.358877 0.52177401E+03 0.12636013E+05 9.239625 7.446476 -0.104698 1.991667 0.999218 27.763238 76.889942 0.634641 0.398520 -1.093273 0.050442 0.053734 -0.087637 0.114507 -0.004337 0.026948 0.036949 0.012354 -0.068036 -0.056604 0.016854 0.039750 10.410457 7.755061 3.411016 -2.027123 11.483788 -1.034496 11.992522 0.060444 68 N 0.376627 0.996249 6.333025 -0.197814 37.477873 0.51706094E+03 0.12537895E+05 9.480590 7.439338 0.038387 2.026262 0.999467 28.394890 79.606617 0.629311 0.401382 -1.087455 0.115722 -0.025576 0.057212 0.131601 0.043796 -0.015035 0.002794 -0.044404 0.067045 -0.062681 0.022808 0.039873 11.053676 13.521249 -4.096792 1.540147 10.770519 2.299827 8.869260 0.049615 69 N 1.136589 1.456351 7.323364 -0.071071 31.285178 0.43915469E+03 0.10138213E+05 8.217896 6.722749 0.416431 2.167989 0.999587 26.120925 69.541273 0.687472 0.385929 -1.107342 0.017397 -0.150502 -0.140300 0.206489 0.028711 0.020719 -0.048569 0.064603 0.035835 -0.079608 0.036668 0.042940 9.283101 8.914068 -2.324224 0.433381 10.253740 3.594586 8.681494 0.008067 70 N 2.251041 0.746474 7.389673 -0.044232 26.779359 0.38876652E+03 0.86815032E+04 7.279046 6.257964 0.968210 2.347641 0.999565 25.406140 65.922815 0.726092 0.377754 -1.116381 -0.199311 -0.061138 -0.199311 0.288423 -0.052552 -0.121815 -0.012826 -0.148480 -0.051522 -0.174919 0.063995 0.110924 7.856197 8.386330 -2.163684 0.885525 8.003726 1.990083 7.178536 0.005761 71 N 2.196346 -0.188757 6.429916 -0.214325 37.744625 0.52983440E+03 0.12896017E+05 9.461071 7.461833 0.048020 2.016238 0.999713 28.694359 79.983337 0.638570 0.394078 -1.095021 -0.062947 0.099825 0.040745 0.124850 0.042192 -0.004436 -0.008598 -0.006789 0.083072 -0.056254 0.018797 0.037457 11.051360 12.957500 -4.701030 0.071545 11.530219 3.395254 8.666360 0.053709 72 N 4.406358 -2.023555 10.167195 -0.199066 36.231794 0.51952553E+03 0.12567781E+05 9.217733 7.429879 -0.104110 1.992718 0.999270 27.703985 76.679777 0.635428 0.398463 -1.093330 -0.051084 0.055045 0.086648 0.114662 0.003393 0.026685 -0.037343 0.009702 -0.069822 -0.056573 0.016142 0.040431 10.384742 7.737646 -3.401062 -2.021773 11.453563 1.030836 11.963018 0.060429 73 N 3.597253 5.691194 7.957582 -0.196336 37.406088 0.51586630E+03 0.12500032E+05 9.463973 7.427177 0.048494 2.029734 0.999449 28.359408 79.444316 0.630363 0.400997 -1.087860 -0.116436 -0.025722 -0.057420 0.132348 -0.043015 -0.014494 -0.003142 -0.044931 0.068377 -0.062243 0.023451 0.038793 11.033290 13.492847 4.087179 1.535962 10.752304 -2.296986 8.854719 0.049655 74 N 2.837291 6.151302 6.967243 -0.070423 31.281389 0.43908090E+03 0.10135745E+05 8.217083 6.722051 0.420014 2.169135 0.999591 26.115999 69.517957 0.687550 0.385914 -1.107390 -0.018220 -0.150616 0.139944 0.206401 -0.028584 0.020462 0.048182 0.064517 0.035615 -0.079118 0.036587 0.042530 9.282231 8.911600 2.323265 0.433573 10.253561 -3.595452 8.681531 0.008049 75 N 1.722839 5.441426 6.900934 -0.044363 26.730240 0.38789931E+03 0.86565185E+04 7.267262 6.248693 0.969192 2.348308 0.999574 25.386349 65.830597 0.727095 0.377477 -1.116686 0.198187 -0.062302 0.199733 0.288189 0.052254 -0.122314 0.013232 -0.148397 -0.050420 -0.175350 0.064805 0.110544 7.842837 8.370608 2.158972 0.883729 7.990451 -1.986173 7.167452 0.005766 76 N 1.777534 4.506189 7.860691 -0.214692 37.795155 0.53071379E+03 0.12922869E+05 9.469121 7.468014 0.045004 2.014952 0.999693 28.718980 80.070702 0.638302 0.394077 -1.095014 0.063453 0.099617 -0.040564 0.124881 -0.042143 -0.004286 0.008887 -0.007962 0.082793 -0.056224 0.018651 0.037574 11.060875 12.970068 4.705550 0.072512 11.539267 -3.397455 8.673289 0.053774 77 N -0.230692 2.023492 10.167195 -0.202716 36.358925 0.52177487E+03 0.12636039E+05 9.239632 7.446482 -0.104697 1.991667 0.999218 27.763263 76.890028 0.634641 0.398520 -1.093273 -0.050442 -0.053734 0.087637 0.114508 -0.004337 0.026948 0.036949 0.012355 -0.068037 -0.056605 0.016855 0.039750 10.410465 7.755068 3.411020 -2.027125 11.483798 -1.034498 11.992531 0.060444 78 N 8.234303 3.698657 7.957582 -0.197815 37.477938 0.51706183E+03 0.12537922E+05 9.480598 7.439342 0.038393 2.026263 0.999467 28.394918 79.606700 0.629311 0.401382 -1.087455 -0.115722 0.025576 -0.057212 0.131602 0.043796 -0.015036 0.002793 -0.044404 0.067045 -0.062681 0.022807 0.039873 11.053688 13.521269 -4.096802 1.540147 10.770531 2.299828 8.869265 0.049615 79 N 7.474341 3.238555 6.967243 -0.071071 31.285148 0.43915410E+03 0.10138195E+05 8.217889 6.722743 0.416430 2.167990 0.999587 26.120908 69.541202 0.687472 0.385929 -1.107343 -0.017397 0.150503 0.140300 0.206490 0.028711 0.020719 -0.048569 0.064603 0.035836 -0.079608 0.036668 0.042940 9.283094 8.914061 -2.324224 0.433379 10.253733 3.594584 8.681487 0.008066 80 N 6.359889 3.948432 6.900934 -0.044231 26.779351 0.38876628E+03 0.86814972E+04 7.279045 6.257963 0.968209 2.347641 0.999565 25.406132 65.922801 0.726092 0.377754 -1.116380 0.199311 0.061138 0.199311 0.288423 -0.052552 -0.121816 -0.012826 -0.148480 -0.051523 -0.174919 0.063995 0.110924 7.856197 8.386329 -2.163684 0.885525 8.003725 1.990083 7.178536 0.005760 81 N 6.414584 4.883663 7.860691 -0.214328 37.744922 0.52983911E+03 0.12896161E+05 9.461115 7.461862 0.048026 2.016238 0.999713 28.694508 79.983854 0.638569 0.394078 -1.095021 0.062948 -0.099826 -0.040745 0.124852 0.042194 -0.004436 -0.008599 -0.006791 0.083072 -0.056255 0.018797 0.037458 11.051416 12.957571 -4.701063 0.071540 11.530280 3.395274 8.666397 0.053707 82 N 4.204572 6.718461 4.123412 -0.199063 36.231502 0.51952061E+03 0.12567632E+05 9.217689 7.429848 -0.104117 1.992718 0.999270 27.703834 76.679261 0.635429 0.398463 -1.093330 0.051083 -0.055044 -0.086646 0.114660 0.003391 0.026684 -0.037342 0.009699 -0.069819 -0.056571 0.016140 0.040431 10.384690 7.737606 -3.401040 -2.021756 11.453504 1.030818 11.962959 0.060430 83 N 5.013677 -0.996288 6.333025 -0.196333 37.405771 0.51586121E+03 0.12499879E+05 9.463931 7.427148 0.048476 2.029731 0.999449 28.359253 79.443815 0.630363 0.400998 -1.087860 0.116435 0.025721 0.057420 0.132347 -0.043013 -0.014492 -0.003144 -0.044931 0.068376 -0.062242 0.023452 0.038790 11.033237 13.492771 4.087150 1.535953 10.752254 -2.296979 8.854685 0.049656 84 N 5.773639 -1.456396 7.323364 -0.070427 31.281601 0.43908447E+03 0.10135848E+05 8.217117 6.722076 0.420031 2.169137 0.999591 26.116113 69.518334 0.687550 0.385914 -1.107390 0.018220 0.150615 -0.139943 0.206400 -0.028585 0.020461 0.048183 0.064516 0.035615 -0.079119 0.036588 0.042530 9.282272 8.911635 2.323278 0.433572 10.253613 -3.595474 8.681569 0.008049 85 N 6.888091 -0.746520 7.389673 -0.044362 26.730237 0.38789925E+03 0.86565176E+04 7.267264 6.248695 0.969185 2.348306 0.999574 25.386343 65.830601 0.727095 0.377477 -1.116686 -0.198187 0.062302 -0.199733 0.288189 0.052254 -0.122314 0.013232 -0.148397 -0.050420 -0.175350 0.064805 0.110544 7.842840 8.370608 2.158974 0.883727 7.990458 -1.986176 7.167454 0.005766 86 N 6.833396 0.188717 6.429916 -0.214691 37.795097 0.53071289E+03 0.12922841E+05 9.469112 7.468008 0.045003 2.014952 0.999693 28.718951 80.070600 0.638302 0.394077 -1.095014 -0.063453 -0.099617 0.040564 0.124881 -0.042142 -0.004286 0.008887 -0.007961 0.082793 -0.056224 0.018651 0.037573 11.060863 12.970045 4.705543 0.072510 11.539261 -3.397456 8.673284 0.053774 87 O 1.636522 7.684681 4.364351 -0.511796 41.137881 0.58522635E+03 0.14417941E+05 9.608158 7.607912 0.089480 2.077591 0.996368 27.900674 75.054990 0.670330 0.370884 -1.126005 -0.022003 0.025401 0.017881 0.038066 -0.024548 0.004546 -0.025655 0.065659 -0.144116 -0.061142 -0.005293 0.066435 11.067980 13.736510 -5.228027 -0.619516 12.128254 2.678615 7.339176 0.072549 88 O 8.895878 -0.748388 4.073395 -0.534235 30.276451 0.45686110E+03 0.10525597E+05 7.547263 6.527922 0.739707 2.277400 0.999065 27.158576 69.474118 0.760058 0.349782 -1.148504 0.017155 -0.016438 0.014106 0.027631 0.008256 -0.001286 -0.107870 0.083360 -0.130990 -0.140383 0.060581 0.079802 8.034090 11.247323 -1.342053 2.720120 6.446569 -0.111154 6.408376 0.016219 89 O 2.337358 2.989714 9.926256 -0.510685 41.086341 0.58434343E+03 0.14390811E+05 9.600942 7.602771 0.094890 2.079425 0.996237 27.879404 74.984701 0.670474 0.370943 -1.125956 0.022895 0.026561 -0.018220 0.039517 0.025504 0.004103 0.025043 0.065928 -0.146599 -0.061341 -0.006070 0.067412 11.059111 13.725830 5.223817 -0.619275 12.117706 -2.675753 7.333797 0.072444 90 O 4.352102 3.946544 10.217212 -0.534514 30.240410 0.45616653E+03 0.10505147E+05 7.539245 6.521056 0.738940 2.277219 0.999036 27.151201 69.430812 0.760823 0.349578 -1.148721 -0.016468 -0.016150 -0.014094 0.027031 -0.007959 -0.001537 0.108049 0.082026 -0.129467 -0.140079 0.059914 0.080165 8.025533 11.235755 1.339526 2.717566 6.438677 0.111137 6.402168 0.016303 91 O 6.974408 -2.989775 9.926256 -0.511797 41.138141 0.58523081E+03 0.14418078E+05 9.608194 7.607938 0.089480 2.077589 0.996368 27.900788 75.055369 0.670329 0.370884 -1.126005 0.022001 -0.025399 -0.017881 0.038065 -0.024549 0.004543 -0.025657 0.065656 -0.144117 -0.061144 -0.005290 0.066434 11.068023 13.736565 -5.228049 -0.619518 12.128302 2.678628 7.339203 0.072547 92 O -0.284948 5.443294 10.217212 -0.534235 30.276432 0.45686059E+03 0.10525581E+05 7.547254 6.527914 0.739712 2.277402 0.999065 27.158583 69.474099 0.760059 0.349781 -1.148504 -0.017155 0.016439 -0.014105 0.027631 0.008258 -0.001285 -0.107871 0.083361 -0.130989 -0.140384 0.060581 0.079803 8.034081 11.247313 -1.342053 2.720118 6.446561 -0.111155 6.408369 0.016218 93 O 6.273572 1.705192 4.364351 -0.510685 41.086311 0.58434300E+03 0.14390798E+05 9.600939 7.602770 0.094889 2.079425 0.996237 27.879390 74.984664 0.670474 0.370943 -1.125956 -0.022895 -0.026561 0.018220 0.039517 0.025503 0.004104 0.025042 0.065928 -0.146598 -0.061341 -0.006071 0.067411 11.059107 13.725823 5.223813 -0.619274 12.117702 -2.675752 7.333796 0.072445 94 O 4.258828 0.748362 4.073395 -0.534512 30.240332 0.45616501E+03 0.10505103E+05 7.539233 6.521047 0.738940 2.277220 0.999036 27.151152 69.430657 0.760823 0.349578 -1.148721 0.016469 0.016149 0.014095 0.027031 -0.007957 -0.001537 0.108047 0.082024 -0.129470 -0.140077 0.059914 0.080163 8.025521 11.235736 1.339523 2.717561 6.438667 0.111137 6.402159 0.016304 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.999119 The total net atomic charge of the unit cell is 0.000001 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= 8222 The rms potential error without charges in kcal/mol is= 5.54246 The rms potential error with partial charges in kcal/mol is= 0.95627 The RRMSE value at monopole order= 0.17253 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92520 The RRMSE value at monopole order with cloud penetration is= 0.16693 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.90645 The RRMSE value at dipole order= 0.16355 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.87107 The RRMSE value at dipole order with cloud penetration= 0.15716 ****************************************************** 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.