68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.927300 0.000000 0.000000 }, { -0.119751 10.555321 0.000000 }, { -3.859322 -3.947233 11.940646 }] Zn -0.652173 7.306140 8.380304 0.835853 Zn 1.681433 -1.880798 9.815927 0.840632 H 3.799987 1.119093 1.678855 0.087159 H 3.223656 0.328920 3.852052 0.108043 H 1.107093 8.187195 2.102748 0.079221 H 1.616735 8.942796 0.069256 0.098572 H 0.845724 8.338555 4.560133 0.114797 H 2.799881 -0.337313 5.503444 0.140315 H -1.247473 1.603222 9.585951 0.130416 H 4.431143 0.141023 8.702343 0.119374 H -2.214462 3.418173 9.689834 0.127908 H 4.280897 5.294456 9.771031 0.099721 H 1.286508 3.351263 8.241434 0.110166 H 2.532697 1.430007 8.325018 0.113552 H 1.758199 0.239890 11.896466 0.114000 H 7.099570 5.102100 1.488999 0.129721 H 1.997066 2.497414 0.312845 0.128463 H -3.343885 -2.366247 10.721506 0.113927 H 2.863485 6.667709 6.057490 0.129251 H 4.312182 7.427363 7.702911 0.118508 H -0.592759 5.432649 5.961965 0.114980 H 5.885832 4.674051 4.316544 0.125254 C -0.528263 -3.545169 11.267194 0.597462 C 2.918240 -0.121399 0.558822 -0.013008 C 3.257380 0.363230 1.711095 -0.119021 C 2.885618 -0.108757 3.106956 -0.166962 C 1.929684 9.355697 3.277707 0.155578 C 1.644312 8.943617 2.103942 -0.150693 C 1.979504 9.393783 0.796441 -0.096254 C 1.509873 8.980111 4.477742 -0.080655 C 2.166583 -1.010672 5.579864 -0.255592 C 1.687406 -1.524689 7.039011 0.630008 C -0.826491 -0.444371 9.307734 0.623360 C -1.667206 0.818183 9.313704 -0.263179 C 4.898097 0.907165 8.942350 -0.087844 C 4.258748 2.164432 8.938768 0.128826 C -3.094863 3.366050 9.397288 -0.160448 C 3.947196 4.522364 9.373407 -0.103672 C 2.721590 4.611471 8.851601 -0.029501 C 1.931608 5.832655 8.922051 0.609309 C 2.175577 3.397558 8.510098 -0.098179 C 2.945784 2.227154 8.563831 -0.153452 C 6.481047 3.847836 0.027463 0.102117 C 7.368453 4.396108 0.945699 -0.153406 C 0.731655 3.889815 1.053165 0.078215 C 1.134345 2.835646 0.241201 -0.144866 C -3.613561 -1.660254 11.264805 0.118415 C 1.696178 4.417708 2.049015 0.235205 C 3.492461 5.361391 3.948772 0.252072 C 4.231614 5.595127 5.023430 0.070969 C 3.759599 6.420697 6.038385 -0.136677 C 4.627406 6.874694 7.024682 0.103182 C -1.488885 5.680716 5.981070 0.096873 C 5.570620 5.225664 4.994772 -0.145767 N 3.024029 -1.153962 11.157340 -0.206022 N 2.952324 3.835032 2.167227 -0.133748 N 3.850675 4.306148 3.117703 -0.154891 N 2.236700 5.944462 3.829365 -0.123118 N 1.338349 5.473346 2.878890 -0.162382 N -1.960095 6.505231 6.996024 -0.188548 O 0.516033 -2.853702 11.225401 -0.545574 O -1.343135 6.663200 10.180595 -0.567006 O 2.313652 -1.183155 7.972769 -0.500252 O 0.583620 8.186410 6.974531 -0.602870 O 0.312272 -0.344985 9.773419 -0.529494 O -1.451982 -1.473862 8.788315 -0.570008 O 2.382141 6.855049 9.472514 -0.553695 O 0.748127 5.848415 8.414573 -0.584643 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 -0.652173 7.306140 8.380304 0.835853 101.405673 0.19895170E+04 0.64468586E+05 18.275763 15.039156 0.242360 1.923887 0.996824 47.967309 133.361288 0.443379 0.426315 -1.122670 -0.009813 -0.022031 -0.009576 0.025949 -0.055307 -0.070990 -0.039719 -0.018502 -0.019892 -0.113314 0.043826 0.069487 21.974561 23.239415 -1.018698 -0.810828 19.325986 0.419565 23.358282 0.000022 2 Zn 1.681433 -1.880798 9.815927 0.840632 100.206400 0.19548640E+04 0.62981436E+05 18.190852 14.962983 0.328461 1.955276 0.996743 47.364621 130.718509 0.442648 0.429488 -1.122131 0.003749 -0.009378 0.002123 0.010320 -0.050359 -0.061191 -0.029176 -0.058089 -0.013477 -0.102548 0.041109 0.061438 21.941479 22.609093 0.358376 -0.158420 20.972324 0.520132 22.243019 0.000026 3 H 3.799987 1.119093 1.678855 0.087159 1.398481 0.11075181E+02 0.11766238E+03 2.026495 1.912891 -1.458910 2.161695 0.993535 4.014057 11.600986 0.465327 1.238971 -0.716364 0.026164 0.026632 -0.005689 0.037765 0.016625 0.006486 0.002854 0.005648 0.014580 -0.019468 0.001485 0.017983 2.060662 1.913738 0.501673 -0.081275 2.426442 -0.084239 1.841806 0.000007 4 H 3.223656 0.328920 3.852052 0.108043 1.114762 0.82477498E+01 0.80642086E+02 1.695904 1.618301 -0.962848 2.416086 0.998424 3.383637 9.099421 0.526097 1.190733 -0.730302 0.012931 0.013038 0.032753 0.037550 0.013648 0.003385 0.003105 -0.003302 0.024476 -0.017836 0.004288 0.013547 1.708905 1.394131 0.177911 0.128697 1.579027 0.139546 2.153557 0.000006 5 H 1.107093 8.187195 2.102748 0.079221 1.327977 0.10244138E+02 0.10602559E+03 1.912847 1.805162 -1.234505 2.263088 0.994968 3.808054 10.629734 0.496115 1.192856 -0.728006 -0.017376 -0.022083 0.005685 0.028669 0.010480 -0.001221 0.002695 0.000556 0.039581 -0.017334 0.003783 0.013551 1.938578 1.721082 0.490587 0.001644 2.351232 -0.054995 1.743420 0.000008 6 H 1.616735 8.942796 0.069256 0.098572 1.073345 0.76593219E+01 0.74373687E+02 1.717619 1.604161 -1.154081 2.321301 0.995725 3.618582 10.072320 0.500657 1.259902 -0.711759 -0.014940 -0.013392 -0.032259 0.037989 0.011628 0.002672 0.004193 -0.000943 0.022106 -0.015366 0.002805 0.012561 1.762878 1.476611 0.230275 0.300803 1.637571 0.315673 2.174451 0.000006 7 H 0.845724 8.338555 4.560133 0.114797 1.212438 0.92991489E+01 0.94976174E+02 1.890633 1.791457 -1.276678 2.277726 0.994285 3.699566 10.631271 0.463376 1.294199 -0.705566 -0.030947 -0.020663 0.001243 0.037232 0.013450 0.004936 -0.000401 0.013116 -0.001071 -0.015387 -0.000730 0.016117 1.933536 1.932852 0.462964 -0.231982 1.996152 -0.199751 1.871604 0.000005 8 H 2.799881 -0.337313 5.503444 0.140315 0.936302 0.68808397E+01 0.64834212E+02 1.564107 1.520439 -0.961154 2.442179 0.998816 3.227866 8.756001 0.515959 1.259876 -0.714108 0.023063 0.025670 -0.005609 0.034961 0.009031 0.001756 0.001550 0.000653 0.001275 -0.009251 -0.000182 0.009433 1.572511 1.454684 0.294605 -0.045202 1.618441 -0.072938 1.644408 0.000007 9 H -1.247473 1.603222 9.585951 0.130416 1.007389 0.75783326E+01 0.73277313E+02 1.651597 1.602235 -1.077985 2.378699 0.997503 3.383809 9.351098 0.498655 1.270311 -0.711407 0.015782 0.030457 0.009462 0.035584 0.002212 0.004224 0.003628 -0.003314 -0.022288 -0.009520 0.001287 0.008233 1.670445 1.666243 0.076242 0.078108 2.008121 0.108666 1.336972 0.000007 10 H 4.431143 0.141023 8.702343 0.119374 1.029174 0.75757363E+01 0.74555339E+02 1.779243 1.680646 -1.357382 2.241674 0.993528 3.813737 11.266078 0.445137 1.398166 -0.682356 -0.016737 -0.032957 -0.011982 0.038857 0.001622 0.001751 0.002036 -0.007469 -0.019784 -0.007234 -0.000524 0.007759 1.840250 1.794788 0.258330 0.149907 2.242125 0.166178 1.483838 0.000005 11 H -2.214462 3.418173 9.689834 0.127908 1.006943 0.72757544E+01 0.69898229E+02 1.673762 1.590054 -0.889463 2.466959 0.999009 3.389900 9.451897 0.489262 1.303097 -0.704264 0.038134 0.003304 0.008780 0.039271 -0.000396 0.007439 0.004408 0.009304 -0.038834 -0.016114 0.002813 0.013300 1.703700 2.095988 -0.039922 0.243189 1.603244 0.043414 1.411868 0.000009 12 H 4.280897 5.294456 9.771031 0.099721 1.118700 0.82266636E+01 0.82060493E+02 1.819617 1.702694 -1.423770 2.190877 0.993300 3.921465 11.394483 0.464638 1.321541 -0.696985 0.010891 0.030225 0.020065 0.037878 0.001813 0.003170 0.006737 -0.003661 -0.009427 -0.007793 -0.000995 0.008788 1.884961 1.739973 0.245492 0.233122 2.264958 0.322290 1.649950 0.000006 13 H 1.286508 3.351263 8.241434 0.110166 1.115939 0.81505883E+01 0.79513891E+02 1.702847 1.612645 -0.989560 2.404012 0.998357 3.374274 9.085550 0.524725 1.196520 -0.728889 -0.038701 -0.003359 -0.008587 0.039784 0.007061 0.007168 0.004828 0.009101 -0.034379 -0.014136 -0.002621 0.016757 1.731997 2.256619 -0.026900 0.231380 1.554406 -0.008793 1.384965 0.000010 14 H 2.532697 1.430007 8.325018 0.113552 1.022304 0.71829096E+01 0.69006074E+02 1.702585 1.584612 -1.055978 2.375939 0.997304 3.565730 10.046869 0.486342 1.310922 -0.700958 -0.017721 -0.030598 -0.007892 0.036229 0.000203 0.008217 0.004210 0.008137 -0.038687 -0.016330 0.003012 0.013318 1.766756 1.632772 0.314481 0.123716 2.282411 0.208542 1.385086 0.000010 15 H 1.758199 0.239890 11.896466 0.114000 1.209261 0.87048956E+01 0.87133267E+02 1.871639 1.723461 -1.032784 2.400204 0.997497 3.482414 9.789817 0.478206 1.279590 -0.710152 -0.044538 0.022657 0.000024 0.049970 -0.010933 0.000726 0.012019 -0.000979 -0.033008 -0.018762 -0.000188 0.018950 1.945638 2.667125 -0.278722 0.167629 1.585550 0.017971 1.584239 0.000006 16 H 7.099570 5.102100 1.488999 0.129721 1.198667 0.88983125E+01 0.89014916E+02 1.812468 1.707547 -1.134459 2.349985 0.996721 3.423650 9.431710 0.498290 1.228765 -0.721777 -0.015069 0.031086 0.017985 0.038948 -0.015908 -0.002849 0.003738 -0.000772 -0.027304 -0.011547 -0.009635 0.021182 1.838284 1.671624 -0.155906 -0.105575 1.963417 0.487545 1.879813 0.000007 17 H 1.997066 2.497414 0.312845 0.128463 0.959801 0.69409631E+01 0.67274907E+02 1.735054 1.637569 -1.512784 2.171053 0.992103 3.902145 11.690283 0.436176 1.448808 -0.671842 0.033988 -0.013470 -0.001580 0.036594 -0.007139 -0.005232 0.003558 0.009874 -0.015556 -0.007617 -0.005784 0.013402 1.782863 2.156214 -0.379074 0.117272 1.679144 0.039807 1.513232 0.000002 18 H -3.343885 -2.366247 10.721506 0.113927 1.010982 0.71189205E+01 0.68947992E+02 1.755469 1.627458 -1.285576 2.275306 0.994918 3.740482 10.945700 0.453275 1.395201 -0.683023 0.016831 -0.035957 -0.028433 0.048832 -0.004167 0.002178 0.008960 -0.002653 0.007893 -0.010440 -0.000033 0.010474 1.833078 1.610292 -0.209247 -0.111691 2.072611 0.509180 1.816330 0.000002 19 H 2.863485 6.667709 6.057490 0.129251 0.991259 0.73038738E+01 0.71524409E+02 1.757413 1.668128 -1.507116 2.174019 0.992085 3.879846 11.590142 0.437792 1.428687 -0.675852 -0.036865 0.008864 0.007011 0.038558 -0.002695 -0.007682 0.008819 0.014495 -0.019021 -0.014807 -0.000490 0.015296 1.799527 2.239054 -0.295723 0.001218 1.541224 0.053935 1.618304 0.000002 20 H 4.312182 7.427363 7.702911 0.118508 0.942925 0.65335888E+01 0.61878746E+02 1.675491 1.559691 -1.125363 2.360842 0.996478 3.579399 10.326507 0.463191 1.396229 -0.683530 -0.018196 0.029790 0.035139 0.049531 -0.005881 0.002915 0.012205 0.006187 0.009863 -0.015982 0.003731 0.012252 1.747415 1.565280 -0.153935 -0.196614 1.712756 0.442263 1.964210 0.000000 21 H -0.592759 5.432649 5.961965 0.114980 1.188716 0.84151262E+01 0.83539673E+02 1.852619 1.695508 -1.014558 2.411041 0.997531 3.449412 9.663417 0.481619 1.281062 -0.709805 0.047538 -0.014763 -0.004182 0.049953 -0.008492 -0.001687 0.013212 0.010842 -0.018995 -0.018386 0.001748 0.016638 1.935328 2.747283 -0.203844 0.079527 1.494487 0.031167 1.564214 0.000004 22 H 5.885832 4.674051 4.316544 0.125254 1.254954 0.94018060E+01 0.95338735E+02 1.859498 1.746578 -1.277842 2.277333 0.995514 3.541968 9.818812 0.496423 1.216735 -0.723676 0.018191 -0.024471 -0.022435 0.037855 -0.017759 -0.007699 0.001889 0.006907 -0.014915 -0.016743 -0.005716 0.022458 1.887037 1.785945 -0.162615 -0.181393 1.749706 0.485786 2.125461 0.000006 23 C -0.528263 -3.545169 11.267194 0.597462 24.922755 0.25258836E+03 0.52544012E+04 7.982818 5.692320 -0.032078 2.053668 0.999612 22.250116 62.859209 0.612068 0.481057 -1.012844 0.024275 0.009937 -0.049397 0.055929 -0.065199 0.005105 0.027038 -0.051302 -0.151484 -0.068658 -0.029253 0.097912 9.944994 8.406568 2.672745 -2.529927 6.829603 -2.906113 14.598809 0.000008 24 C 2.918240 -0.121399 0.558822 -0.013008 34.809198 0.35597602E+03 0.79591497E+04 9.323718 6.302971 -0.060356 2.005228 0.999434 26.154861 73.271182 0.654574 0.418505 -1.063120 0.004202 -0.015561 0.014764 0.021858 -0.026863 0.006047 0.010022 0.045331 -0.104100 -0.040645 -0.011872 0.052517 12.006811 7.413794 3.525054 -3.648210 9.799592 -4.534542 18.807048 0.000007 25 C 3.257380 0.363230 1.711095 -0.119021 35.743212 0.45633801E+03 0.10941677E+05 9.642400 7.252035 -0.207459 1.892884 0.999398 30.780129 91.597453 0.591078 0.432180 -1.046421 -0.022729 -0.046611 0.010187 0.052849 0.017568 -0.008820 -0.007650 0.034627 -0.114335 -0.039969 -0.005233 0.045202 11.385298 6.589676 2.563252 -1.670144 9.504991 -2.618091 18.061227 0.000012 26 C 2.885618 -0.108757 3.106956 -0.166962 36.303871 0.48184381E+03 0.11601892E+05 9.591964 7.323628 0.131199 2.003273 0.999642 30.228129 87.420025 0.609405 0.417424 -1.065511 0.002047 -0.002003 -0.025129 0.025292 0.009500 0.013249 0.016945 0.012268 0.127836 -0.033829 -0.016162 0.049991 11.325293 6.824114 3.232205 -2.286622 10.168761 -3.953089 16.983003 0.000016 27 C 1.929684 9.355697 3.277707 0.155578 32.706506 0.30589863E+03 0.66114045E+04 9.080195 5.920532 -0.149038 1.986415 0.999188 24.658108 68.806614 0.659500 0.429710 -1.051920 -0.011243 -0.008825 0.024423 0.028298 -0.010352 0.000935 -0.004004 0.029946 -0.062543 -0.021828 -0.006888 0.028716 11.918643 5.890824 2.194887 -2.463218 7.986225 -3.358454 21.878880 0.000008 28 C 1.644312 8.943617 2.103942 -0.150693 36.174018 0.40552391E+03 0.94276114E+04 9.589821 6.772412 -0.021998 1.963972 0.999628 29.675268 86.568455 0.621183 0.424132 -1.052790 0.022229 0.038969 -0.021865 0.049907 0.018643 -0.018821 -0.017339 0.013464 -0.114113 -0.045886 -0.000591 0.046476 11.698039 6.019899 2.313946 -1.135270 9.095462 -2.485453 19.978756 0.000012 29 C 1.979504 9.393783 0.796441 -0.096254 35.466509 0.42098029E+03 0.98346785E+04 9.434541 6.871821 0.142925 2.018982 0.999757 29.052491 83.722368 0.623296 0.420642 -1.059710 0.007127 0.022499 0.037736 0.044509 -0.002082 0.016563 0.019697 0.025208 0.027906 -0.030400 0.001156 0.029245 11.339685 7.215168 3.726835 -1.875152 10.566570 -3.562829 16.237316 0.000011 30 C 1.509873 8.980111 4.477742 -0.080655 37.039433 0.39250110E+03 0.90745189E+04 9.887629 6.727450 -0.203957 1.913141 0.999381 29.175265 85.606555 0.612678 0.432406 -1.044968 -0.004913 0.015520 -0.012468 0.020505 -0.013731 0.016807 -0.004839 0.055693 -0.076059 -0.029586 -0.018304 0.047890 12.839994 6.888312 2.067696 -2.446819 8.005735 -3.058231 23.625935 0.000011 31 C 2.166583 -1.010672 5.579864 -0.255592 41.488398 0.52697816E+03 0.12935539E+05 10.465418 7.628401 0.181957 2.017112 0.999514 31.099993 89.893368 0.602571 0.414100 -1.070972 0.017434 0.015541 -0.010083 0.025439 -0.007878 0.009259 -0.000434 0.016505 -0.098229 -0.034216 0.005186 0.029030 13.278899 6.973215 1.729548 -1.414393 8.117952 -1.761558 24.745532 0.000017 32 C 1.687406 -1.524689 7.039011 0.630008 22.003281 0.24286609E+03 0.49971434E+04 7.312906 5.568738 0.034367 2.076976 0.999312 22.031988 61.673891 0.621689 0.478826 -1.015174 -0.017423 -0.017722 0.042113 0.048900 -0.066437 -0.006514 0.023165 -0.037030 -0.180644 -0.066106 -0.036067 0.102173 8.685207 6.928310 2.045004 -0.233259 6.148199 -0.471687 12.979113 0.000007 33 C -0.826491 -0.444371 9.307734 0.623360 23.464297 0.25902632E+03 0.54140537E+04 7.606335 5.730741 -0.090954 2.025267 0.999534 22.451407 63.262463 0.616337 0.475454 -1.017369 0.029143 -0.034277 -0.008010 0.045698 0.030979 -0.037593 -0.031106 0.003654 0.192953 -0.063302 -0.027008 0.090311 9.076533 11.698481 -2.789319 1.453475 10.436452 0.647015 5.094665 0.000007 34 C -1.667206 0.818183 9.313704 -0.263179 43.646640 0.54441200E+03 0.13492437E+05 10.791592 7.739402 0.091054 1.978969 0.999740 31.699065 92.508170 0.598997 0.412590 -1.070380 -0.001448 0.015964 -0.008126 0.017972 0.031897 0.001446 0.012904 -0.002656 0.037311 -0.039383 0.007838 0.031545 13.750575 18.665893 -8.407140 1.718417 16.448815 -0.575637 6.137017 0.000017 35 C 4.898097 0.907165 8.942350 -0.087844 39.435166 0.46262324E+03 0.11105292E+05 10.316592 7.315119 -0.231450 1.900436 0.998783 29.960525 88.555230 0.588243 0.433757 -1.047830 -0.001031 0.006029 -0.008879 0.010781 0.012366 -0.001076 0.010964 0.015662 0.083058 -0.030268 0.000187 0.030081 13.113118 15.927924 -6.844247 1.945853 17.444711 -0.690387 5.966718 0.000016 36 C 4.258748 2.164432 8.938768 0.128826 33.978656 0.37476043E+03 0.84794228E+04 9.258842 6.511945 -0.132739 1.975299 0.999281 25.871244 72.680941 0.637962 0.424325 -1.060473 0.008138 -0.008720 -0.004049 0.012596 -0.009314 0.002197 0.005742 -0.009454 -0.053450 -0.019501 -0.000237 0.019738 11.699995 12.319531 -4.994726 1.719692 17.534647 0.132280 5.245807 0.000018 37 C -3.094863 3.366050 9.397288 -0.160448 36.167134 0.48183414E+03 0.11618892E+05 9.568727 7.359874 0.150627 2.018182 0.999377 30.040144 87.364840 0.602510 0.421575 -1.061297 -0.004685 0.019632 -0.003124 0.020423 -0.013456 0.007475 0.002806 0.034011 -0.058868 -0.022721 -0.009510 0.032231 11.183512 10.985695 -2.715763 1.587205 16.867509 0.810039 5.697333 0.000019 38 C 3.947196 4.522364 9.373407 -0.103672 35.555239 0.46064068E+03 0.11069917E+05 9.644113 7.330949 -0.247333 1.887897 0.999200 30.428499 90.630545 0.582552 0.437511 -1.043301 -0.009890 -0.047733 0.001319 0.048765 0.024858 -0.024606 0.016546 -0.019329 0.026599 -0.046876 0.022220 0.024657 11.350273 13.174080 -3.883147 2.486620 14.600807 0.238503 6.275933 0.000019 39 C 2.721590 4.611471 8.851601 -0.029501 37.007256 0.40815255E+03 0.94003288E+04 9.626049 6.697456 -0.059587 1.990252 0.999386 26.948945 75.492855 0.645293 0.412125 -1.072078 0.015765 -0.031844 0.002726 0.035637 0.007450 -0.003486 0.005011 0.010179 0.065243 -0.020760 -0.001873 0.022633 12.226680 12.768162 -5.161230 1.620806 18.306363 0.310025 5.605515 0.000010 40 C 1.931608 5.832655 8.922051 0.609309 23.939651 0.24656871E+03 0.50988329E+04 7.752607 5.606690 -0.120958 2.022237 0.999564 22.235929 62.652704 0.619536 0.478086 -1.014316 -0.037377 0.049172 0.016993 0.064060 0.030851 -0.038608 -0.043268 0.016723 0.205105 -0.067527 -0.033095 0.100622 9.554043 10.460344 -4.038307 1.009063 12.992115 0.943117 5.209669 0.000007 41 C 2.175577 3.397558 8.510098 -0.098179 33.712263 0.42015151E+03 0.98028943E+04 9.087579 6.847632 0.058944 1.987864 0.999636 29.156686 83.757471 0.627266 0.418510 -1.061879 0.021128 -0.008736 0.022094 0.031794 0.011779 0.003997 0.001700 0.046262 0.013137 -0.028163 0.003490 0.024672 10.661829 10.377214 -2.563827 1.259798 16.499318 0.523890 5.108956 0.000020 42 C 2.945784 2.227154 8.563831 -0.153452 35.829909 0.44647398E+03 0.10592344E+05 9.535273 7.104038 0.031484 1.982290 0.999537 29.762989 86.638086 0.609066 0.423883 -1.056915 -0.007004 0.028661 0.009916 0.031126 0.015993 -0.005046 0.017708 -0.040227 -0.034691 -0.028474 -0.007935 0.036409 11.327151 12.770488 -3.741456 1.905008 15.751768 -0.000822 5.459197 0.000021 43 C 6.481047 3.847836 0.027463 0.102117 27.137849 0.34264992E+03 0.76097407E+04 7.978805 6.268947 0.246557 2.104872 0.999280 25.886705 72.939987 0.641235 0.430100 -1.052929 0.021502 -0.037131 -0.020981 0.047763 -0.006233 -0.019142 -0.018105 -0.037425 -0.020092 -0.035405 0.004408 0.030997 9.000459 11.153770 0.125510 2.578116 7.441097 3.005947 8.406510 0.000016 44 C 7.368453 4.396108 0.945699 -0.153406 33.234001 0.43557475E+03 0.10265669E+05 9.041249 7.018549 0.051781 1.995295 0.999319 29.459453 85.350738 0.612799 0.424095 -1.057240 0.005720 -0.002872 -0.007064 0.009532 -0.013845 -0.014796 -0.018458 -0.043376 -0.030666 -0.036539 0.000986 0.035553 10.220254 13.197815 0.127227 3.559854 7.918381 3.214745 9.544564 0.000013 45 C 0.731655 3.889815 1.053165 0.078215 36.335452 0.40950335E+03 0.94509804E+04 9.625689 6.799484 -0.128342 1.974950 0.999172 26.434203 74.429326 0.626846 0.423375 -1.063560 -0.008570 -0.000573 -0.007739 0.011561 0.006492 -0.002794 -0.005924 -0.011094 -0.006187 -0.007509 -0.005004 0.012513 11.918365 13.721964 0.807760 5.102211 9.601368 5.102225 12.431764 -0.000001 46 C 1.134345 2.835646 0.241201 -0.144866 34.750211 0.47407146E+03 0.11477138E+05 9.555556 7.488419 -0.346663 1.872880 0.997342 30.257290 90.513454 0.570359 0.443576 -1.039507 -0.006961 0.002945 -0.002558 0.007980 0.012073 -0.030414 -0.027413 -0.005351 0.012879 -0.034441 -0.013660 0.048101 10.946992 11.207410 -0.429909 2.868295 10.255775 4.706943 11.377790 0.000001 47 C -3.613561 -1.660254 11.264805 0.118415 27.450562 0.35179268E+03 0.78893844E+04 8.154760 6.435434 -0.072378 2.007553 0.998105 26.025707 74.457996 0.618657 0.441469 -1.042770 -0.040962 0.023943 0.002768 0.047527 0.005918 -0.022656 -0.033290 -0.010367 0.017738 -0.035237 -0.010281 0.045518 9.290320 11.278798 -0.504606 2.345658 8.046547 3.036350 8.545614 0.000007 48 C 1.696178 4.417708 2.049015 0.235205 34.296633 0.38550162E+03 0.87829650E+04 9.487051 6.754448 -0.205011 1.957342 0.999477 25.459621 71.736743 0.605768 0.443797 -1.048802 0.004385 0.001945 0.000478 0.004821 0.025709 -0.031377 -0.054514 -0.038408 0.047760 -0.044495 -0.038509 0.083004 11.915160 12.675211 2.271241 6.455358 9.513633 5.513358 13.556637 -0.000004 49 C 3.492461 5.361391 3.948772 0.252072 32.102910 0.33423116E+03 0.73739171E+04 9.087833 6.305151 -0.118893 1.992443 0.999379 24.645027 69.125578 0.622414 0.446042 -1.043794 0.001565 0.011442 -0.019224 0.022426 0.044889 -0.044046 -0.050742 -0.029584 -0.032481 -0.055074 -0.040003 0.095076 11.473809 11.849010 1.025412 6.674112 7.745917 4.385597 14.826501 -0.000002 50 C 4.231614 5.595127 5.023430 0.070969 34.769477 0.35993587E+03 0.80706307E+04 9.347535 6.386659 -0.129615 1.983402 0.999196 25.766123 72.304188 0.642791 0.424965 -1.058970 0.009847 -0.007452 0.026906 0.029604 0.014996 -0.007094 -0.012322 -0.030146 -0.055592 -0.022596 -0.011699 0.034295 11.707182 13.029069 0.295538 4.922584 7.063125 4.411324 15.029352 0.000002 51 C 3.759599 6.420697 6.038385 -0.136677 34.838698 0.46527654E+03 0.11196721E+05 9.528607 7.386914 -0.250652 1.905214 0.997756 29.876377 88.720005 0.578736 0.439791 -1.043121 0.010854 -0.009216 -0.003141 0.014581 0.012719 -0.025939 -0.019099 -0.034921 -0.020404 -0.036803 -0.004470 0.041273 11.004745 11.094571 -0.347942 2.360847 7.750574 4.379625 14.169089 0.000004 52 C 4.627406 6.874694 7.024682 0.103182 27.947423 0.35744980E+03 0.80398093E+04 8.238386 6.481842 0.006319 2.030998 0.998020 26.112341 74.558434 0.617820 0.440771 -1.044283 0.043975 -0.011818 -0.005545 0.045872 0.001602 -0.014484 -0.026944 -0.028014 -0.014172 -0.030226 -0.006475 0.036701 9.424181 11.615021 -0.159990 1.911023 6.474260 2.898777 10.183263 0.000004 53 C -1.488885 5.680716 5.981070 0.096873 27.462095 0.33828919E+03 0.74740435E+04 7.981358 6.184072 0.267965 2.109478 0.999546 25.741027 71.874721 0.653953 0.423928 -1.058839 -0.018033 0.033667 0.033699 0.050934 -0.003821 -0.016198 -0.014387 -0.031903 -0.031354 -0.030106 0.003198 0.026909 9.054510 11.591753 0.120128 2.307160 6.038416 2.804767 9.533361 0.000013 54 C 5.570620 5.225664 4.994772 -0.145767 33.825084 0.42686450E+03 0.10008212E+05 9.155193 6.943879 0.060623 1.998803 0.999576 29.249434 84.480970 0.616729 0.423590 -1.057713 -0.009867 0.001428 0.006613 0.011964 -0.013205 -0.016771 -0.027145 -0.042731 -0.044574 -0.042952 0.000717 0.042235 10.512039 14.131805 0.200096 3.696955 6.534832 3.041648 10.869480 0.000015 55 N 3.024029 -1.153962 11.157340 -0.206022 36.675930 0.51121705E+03 0.12242835E+05 9.189690 7.284438 0.163718 2.104338 0.997103 26.786413 72.325622 0.657070 0.389241 -1.106416 0.087655 0.047818 0.101993 0.142733 -0.047787 -0.049366 -0.009096 -0.020753 -0.075539 -0.077086 0.008051 0.069035 10.624623 13.563377 -0.403721 2.370074 9.157967 3.328917 9.152525 0.000012 56 N 2.952324 3.835032 2.167227 -0.133748 33.488956 0.46023067E+03 0.10668925E+05 8.472965 6.801654 0.742789 2.267387 0.999782 26.262992 68.353042 0.700932 0.376951 -1.122344 -0.033906 0.155430 0.148898 0.217897 0.082290 0.060002 -0.122856 0.104483 0.042428 -0.194149 0.088453 0.105696 9.684418 11.662350 0.909421 4.670626 7.390746 2.778505 10.000157 0.000007 57 N 3.850675 4.306148 3.117703 -0.154891 34.362688 0.44363828E+03 0.10183215E+05 8.584554 6.619453 0.739507 2.254655 0.999581 26.451665 68.349251 0.720450 0.370379 -1.128075 -0.215728 0.077589 -0.039866 0.232698 0.150300 0.006594 -0.000824 -0.159673 0.340864 -0.227107 0.110857 0.116250 10.097555 8.882580 1.896871 3.943411 8.833645 5.345795 12.576439 0.000016 58 N 2.236700 5.944462 3.829365 -0.123118 33.212148 0.45846918E+03 0.10618287E+05 8.464446 6.820819 0.707397 2.270011 0.999485 25.858486 67.277101 0.694973 0.380535 -1.119652 0.028268 -0.152650 -0.143925 0.211697 0.075793 0.062452 -0.119267 0.101819 0.039617 -0.187989 0.084666 0.103323 9.630844 11.445113 0.179699 4.919030 7.324949 1.961556 10.122471 0.000006 59 N 1.338349 5.473346 2.878890 -0.162382 34.550374 0.46168625E+03 0.10703919E+05 8.587670 6.755737 0.809591 2.273986 0.999419 26.702942 69.349623 0.712657 0.370706 -1.127799 0.222057 -0.073558 0.037729 0.236946 0.146858 0.006708 -0.004384 -0.182781 0.328205 -0.227863 0.109553 0.118310 9.928250 8.663604 1.814704 3.691246 9.580513 4.934704 11.540633 0.000011 60 N -1.960095 6.505231 6.996024 -0.188548 36.119731 0.50220500E+03 0.11962756E+05 9.081007 7.213819 0.162246 2.106584 0.996941 26.517620 71.196311 0.661721 0.388580 -1.107894 -0.085329 -0.045889 -0.104199 0.142283 -0.040266 -0.062036 -0.008361 -0.001319 -0.073693 -0.081737 0.009532 0.072205 10.441005 13.625937 -0.139832 1.621126 7.292140 3.227772 10.404938 0.000012 61 O 0.516033 -2.853702 11.225401 -0.545574 38.919020 0.56540839E+03 0.13792573E+05 9.246228 7.421585 0.211755 2.117594 0.996918 27.826832 74.176191 0.687323 0.365311 -1.131723 -0.008845 -0.027997 -0.002366 0.029456 -0.012326 -0.032399 -0.001409 -0.015534 -0.256078 -0.093666 0.034641 0.059025 10.912305 13.800373 4.815172 -4.539618 9.124487 -2.713995 9.812056 0.000009 62 O -1.343135 6.663200 10.180595 -0.567006 38.050521 0.60580049E+03 0.14935888E+05 8.926789 7.564207 0.537965 2.228882 0.995863 27.664316 72.551078 0.701417 0.354184 -1.148080 0.019515 0.000425 -0.003014 0.019751 -0.032763 0.056299 0.028547 -0.004262 0.130542 -0.084121 0.007777 0.076343 10.104345 7.919851 0.926876 1.043241 6.868483 0.131829 15.524701 0.000014 63 O 2.313652 -1.183155 7.972769 -0.500252 33.474770 0.48532014E+03 0.11370254E+05 8.235000 6.823569 0.408256 2.217110 0.995340 26.014509 67.471048 0.726672 0.359771 -1.138563 -0.009234 -0.007277 -0.002442 0.012008 -0.051979 0.014322 0.016996 -0.019067 -0.017951 -0.058922 0.002822 0.056100 9.340642 7.320203 1.424789 1.873795 7.152705 1.515235 13.549018 0.000011 64 O 0.583620 8.186410 6.974531 -0.602870 40.453357 0.64222230E+03 0.16152649E+05 9.418867 7.891579 0.199552 2.095202 0.996525 29.015382 78.208211 0.669690 0.363642 -1.134470 0.013649 -0.001511 -0.008870 0.016347 0.019247 -0.014052 -0.000971 -0.006102 -0.241552 -0.082185 0.021736 0.060449 10.714096 12.423889 4.429385 -3.165969 9.549546 -2.081953 10.168852 0.000008 65 O 0.312272 -0.344985 9.773419 -0.529494 36.358573 0.52457222E+03 0.12532948E+05 8.739281 7.091965 0.401435 2.192661 0.997358 27.015303 70.789174 0.713016 0.359550 -1.138576 -0.011775 -0.003795 -0.011610 0.016966 -0.009118 0.000139 -0.040440 0.104834 0.110117 -0.084909 0.034122 0.050787 10.125667 16.212033 -2.315519 2.392118 7.592341 -0.372691 6.572628 0.000014 66 O -1.451982 -1.473862 8.788315 -0.570008 37.161527 0.60225762E+03 0.14893694E+05 8.865300 7.628655 0.216154 2.116543 0.995645 28.205511 75.180450 0.683504 0.362364 -1.136416 -0.005520 0.009561 0.000948 0.011081 0.052291 -0.008447 0.024835 -0.083312 0.023940 -0.075047 0.006196 0.068851 9.882831 8.205543 -0.186073 0.159663 14.262284 2.910054 7.180666 0.000009 67 O 2.382141 6.855049 9.472514 -0.553695 37.221107 0.56080126E+03 0.13647336E+05 8.922594 7.380342 0.185644 2.117818 0.995568 27.590347 73.371414 0.691022 0.364230 -1.132968 -0.032744 -0.017612 -0.000329 0.037181 0.039826 -0.031361 0.003616 -0.090473 0.096876 -0.084476 0.034555 0.049921 10.226734 7.758831 -0.584161 -0.079974 15.471548 3.603962 7.449823 0.000009 68 O 0.748127 5.848415 8.414573 -0.584643 40.697094 0.61156797E+03 0.15174683E+05 9.418917 7.646382 0.267049 2.121216 0.997862 28.431076 75.788429 0.688546 0.358508 -1.140013 0.015982 0.027253 0.022633 0.038864 -0.018145 0.012585 -0.054583 0.132254 0.077857 -0.103227 0.032826 0.070401 11.015175 16.794452 -4.265420 2.516067 9.113003 -0.781573 7.138069 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000645 The total net atomic charge of the unit cell is -0.000003 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= 26761 The rms potential error without charges in kcal/mol is= 4.95602 The rms potential error with partial charges in kcal/mol is= 1.94714 The RRMSE value at monopole order= 0.39288 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.93411 The RRMSE value at monopole order with cloud penetration is= 0.39025 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58164 The RRMSE value at dipole order= 0.11736 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55757 The RRMSE value at dipole order with cloud penetration= 0.11250 ****************************************************** 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.