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-5.113377 15.788876 16.804573 -0.079255 C 5.182415 0.455985 16.350435 -0.095160 C 8.654541 1.393464 17.593450 -0.032670 C 8.448349 0.484683 18.623254 -0.113143 C 0.326777 15.906858 19.320451 -0.089000 C 10.824159 0.352352 18.985711 -0.091714 C 11.031272 1.259539 17.953774 -0.082159 C 9.947843 1.780892 17.258710 -0.115952 C 7.488268 0.039859 8.490662 0.090983 C 8.003747 1.114453 9.211312 -0.185744 C 9.290606 1.433323 9.290199 0.125963 C 10.166922 0.629769 8.526908 -0.179404 C 0.367279 15.495515 7.795597 0.047216 C 9.860396 2.541398 10.042831 0.083240 C 9.265753 2.888967 11.260260 -0.161886 C 9.729685 3.941240 12.015023 -0.012620 C 10.851775 4.669859 11.543829 -0.123195 C 11.423405 4.422735 10.322136 -0.019555 C 10.939222 3.274801 9.595090 -0.157457 C 8.228349 5.878379 13.405152 -0.024531 C 6.901909 5.950125 13.000053 -0.103948 C 6.329358 7.184154 12.710088 -0.080203 C 7.084168 8.344843 12.825221 -0.086844 C 8.410609 8.273097 13.232452 -0.088337 C 8.984080 7.040662 13.522418 -0.117635 C 10.420981 4.456216 14.731319 -0.046530 C 10.261734 5.299629 15.912502 -0.117308 C 11.328593 5.336299 16.793059 -0.063206 C 12.392692 4.698558 16.594774 -0.080898 C 12.665159 3.955589 15.430647 -0.096382 C 11.577129 3.786588 14.528769 -0.135157 C 14.259465 4.370121 10.079076 -0.044444 C 14.416871 3.880655 11.464941 -0.107642 C 15.525153 3.287555 11.874305 -0.101304 C -1.757234 3.132903 11.002276 -0.087782 C -1.911878 3.620775 9.697430 -0.080526 C 15.423898 4.260111 9.243293 -0.093497 C 12.875954 6.798320 10.486307 -0.033282 C 13.766077 7.074143 11.516112 -0.115434 C -4.734131 8.273097 12.213308 -0.084360 C 12.692774 9.197821 11.878569 -0.096718 C 11.803572 8.923593 10.846632 -0.075892 C 11.893780 7.724639 10.151568 -0.116491 N 5.782581 8.386296 20.619539 -0.152569 N 13.576454 6.742518 6.405468 -0.153417 N 8.255965 0.814714 13.512610 -0.152899 N -3.422419 7.557232 0.701461 -0.152570 N 4.371455 9.201010 14.915532 -0.153417 N -0.949035 15.128814 7.808390 -0.152899 Cl 4.226936 12.490160 15.050494 -0.605701 Cl -0.501672 6.037814 0.836423 -0.605683 Cl -3.725263 13.359082 7.943565 -0.606333 Cl 13.431936 3.453368 6.270506 -0.605703 Cl 8.703328 9.905714 20.484577 -0.605683 Cl 5.479736 2.584446 13.377435 -0.606335 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 3.233716 10.578531 14.033269 0.024669 115.562572 0.25361176E+04 0.87118797E+05 20.623795 17.560526 1.300402 2.129227 0.995700 61.552361 174.859693 0.391045 0.455971 -1.106532 0.121867 0.087708 0.117158 0.190447 0.033371 0.035634 0.004853 -0.130198 -0.115830 -0.080973 -0.012856 0.093829 25.185585 24.949815 -6.378984 -1.296789 20.100280 -6.515166 30.506659 -0.000003 2 Cu -1.660582 7.853782 21.140198 0.023333 115.689718 0.25397541E+04 0.87282537E+05 20.650611 17.583122 1.290230 2.126121 0.995622 61.602698 175.091174 0.390426 0.456490 -1.106121 0.018206 -0.148822 0.118309 0.190988 -0.071595 -0.009286 -0.030024 0.008252 -0.112975 -0.074922 -0.017166 0.092088 25.219310 26.868538 5.290230 -5.001418 18.231270 4.390458 30.558122 -0.000006 3 Cu -1.573134 13.454743 6.926340 0.023727 115.826450 0.25431657E+04 0.87439744E+05 20.683361 17.609056 1.290620 2.125556 0.995735 61.653279 175.344592 0.389622 0.457224 -1.105543 -0.136600 0.058173 0.117915 0.189599 0.038407 -0.021864 0.025496 0.125803 -0.122587 -0.078622 -0.017046 0.095667 25.260246 15.833887 1.091242 6.311201 29.338875 2.136321 30.607974 -0.000003 4 Cu 12.438717 5.364997 7.287731 0.024674 115.561440 0.25360885E+04 0.87117587E+05 20.623711 17.560463 1.300370 2.129220 0.995700 61.551883 174.858373 0.391044 0.455973 -1.106530 0.121864 -0.087705 -0.117155 0.190443 -0.033372 -0.035633 0.004852 -0.130194 -0.115829 -0.080971 -0.012856 0.093827 25.185472 24.949708 6.378965 1.296753 20.100217 -6.515131 30.506491 -0.000002 5 Cu 7.544418 8.089746 0.180802 0.023333 115.689848 0.25397572E+04 0.87282669E+05 20.650634 17.583140 1.290227 2.126120 0.995622 61.602712 175.091245 0.390426 0.456491 -1.106121 0.018204 0.148824 -0.118309 0.190990 0.071592 0.009286 -0.030026 0.008250 -0.112974 -0.074922 -0.017164 0.092086 25.219342 26.868574 -5.290248 5.001429 18.231293 4.390474 30.558158 -0.000007 6 Cu 7.631865 2.488785 14.394660 0.023732 115.825554 0.25431424E+04 0.87438764E+05 20.683294 17.609006 1.290596 2.125552 0.995735 61.652869 175.343413 0.389621 0.457225 -1.105541 -0.136599 -0.058169 -0.117913 0.189595 -0.038411 0.021864 0.025494 0.125803 -0.122589 -0.078622 -0.017048 0.095670 25.260153 15.833843 -1.091246 -6.311179 29.338731 2.136305 30.607883 -0.000002 7 P 1.058575 10.293142 14.780783 0.222079 148.714876 0.33909343E+04 0.12840421E+06 22.003900 18.074699 0.297711 1.786891 0.999058 69.380170 224.414698 0.447705 0.361288 -1.144076 -0.071487 0.007960 0.040083 0.082344 -0.022336 0.136358 0.014274 -0.203675 0.119771 -0.201938 0.084291 0.117647 26.711350 22.534068 -4.604438 -2.684143 24.265514 -0.445836 33.334467 -0.000007 8 P -1.769201 7.496647 18.901280 0.231226 146.092961 0.32855471E+04 0.12363193E+06 21.641483 17.702646 0.282199 1.782747 0.999157 69.317153 224.670115 0.455075 0.357684 -1.145123 0.015186 -0.036026 -0.061565 0.072929 -0.010838 0.016635 -0.077619 0.017838 -0.486660 -0.186187 0.077736 0.108451 25.948061 30.816125 5.611467 -0.861829 21.751897 2.020946 25.276162 -0.000005 9 P -0.820165 9.880204 0.566712 0.218201 148.990922 0.34000030E+04 0.12882503E+06 22.023350 18.094208 0.298433 1.786633 0.998961 69.466835 224.713682 0.447666 0.361103 -1.144299 0.044350 0.057965 0.040242 0.083344 -0.072660 -0.057087 -0.122074 0.141142 0.115203 -0.197423 0.081544 0.115879 26.731234 27.846054 1.550719 0.954302 18.994232 2.559701 33.353416 -0.000006 10 P -1.828113 13.727378 4.687209 0.231636 146.090466 0.32843591E+04 0.12356720E+06 21.635388 17.695053 0.279620 1.781857 0.999167 69.308938 224.572675 0.455375 0.357507 -1.145348 -0.037686 0.004971 -0.060512 0.071461 0.018758 -0.079418 0.024705 0.006591 -0.481149 -0.187160 0.076244 0.110917 25.941190 19.162123 1.118306 2.174895 33.398085 -0.268341 25.263361 -0.000005 11 P -0.238410 11.713710 7.673854 0.218078 148.994175 0.33980778E+04 0.12872790E+06 22.019658 18.084418 0.298728 1.786855 0.999032 69.445624 224.590014 0.447981 0.360917 -1.144499 0.027720 -0.064644 0.039436 0.080638 0.098516 -0.082695 0.118329 0.062682 0.121407 -0.207598 0.082982 0.124616 26.732793 19.857553 3.054648 1.739463 26.972976 -2.090748 33.367848 -0.000007 12 P 3.597314 10.663032 11.794351 0.229044 146.232205 0.32897277E+04 0.12382822E+06 21.659799 17.719330 0.276941 1.781451 0.999136 69.377279 224.898131 0.454653 0.357903 -1.144952 0.023756 0.031375 -0.059230 0.071112 -0.001545 0.063129 0.055949 -0.027853 -0.480082 -0.187064 0.076986 0.110078 25.964373 28.897264 -6.716905 -1.335123 23.705833 -1.748291 25.290022 -0.000005 13 P 10.263575 5.650386 6.540217 0.222081 148.714303 0.33909200E+04 0.12840351E+06 22.003829 18.074648 0.297708 1.786892 0.999058 69.379862 224.413481 0.447706 0.361288 -1.144076 -0.071485 -0.007961 -0.040082 0.082341 0.022336 -0.136357 0.014274 -0.203674 0.119771 -0.201936 0.084290 0.117646 26.711256 22.534004 4.604423 2.684120 24.265438 -0.445845 33.334326 -0.000007 14 P 7.435799 8.446881 2.419720 0.231226 146.092966 0.32855476E+04 0.12363195E+06 21.641483 17.702648 0.282199 1.782747 0.999157 69.317138 224.670057 0.455075 0.357684 -1.145123 0.015186 0.036025 0.061565 0.072929 0.010838 -0.016634 -0.077619 0.017837 -0.486660 -0.186186 0.077736 0.108450 25.948064 30.816124 -5.611471 0.861831 21.751903 2.020955 25.276164 -0.000005 15 P 8.384834 6.063324 20.754288 0.218200 148.991007 0.34000057E+04 0.12882516E+06 22.023361 18.094217 0.298433 1.786632 0.998961 69.466876 224.713855 0.447666 0.361103 -1.144299 0.044351 -0.057965 -0.040242 0.083345 0.072659 0.057088 -0.122074 0.141139 0.115206 -0.197422 0.081542 0.115880 26.731248 27.846065 -1.550737 -0.954306 18.994241 2.559705 33.353439 -0.000006 16 P 7.376887 2.216150 16.633791 0.231638 146.090118 0.32843493E+04 0.12356673E+06 21.635351 17.695023 0.279617 1.781858 0.999167 69.308762 224.572012 0.455376 0.357507 -1.145348 -0.037686 -0.004971 0.060510 0.071459 -0.018758 0.079418 0.024705 0.006591 -0.481147 -0.187160 0.076244 0.110916 25.941137 19.162104 -1.118305 -2.174899 33.397988 -0.268348 25.263320 -0.000006 17 P 8.966590 4.229818 13.647146 0.218079 148.993834 0.33980682E+04 0.12872743E+06 22.019612 18.084384 0.298727 1.786856 0.999032 69.445426 224.589230 0.447982 0.360916 -1.144500 0.027719 0.064643 -0.039436 0.080636 -0.098516 0.082695 0.118328 0.062683 0.121405 -0.207598 0.082983 0.124615 26.732734 19.857531 -3.054653 -1.739454 26.972866 -2.090731 33.367806 -0.000007 18 P 12.802314 5.280496 9.526649 0.229046 146.231644 0.32897133E+04 0.12382754E+06 21.659729 17.719279 0.276939 1.781452 0.999136 69.376986 224.896981 0.454655 0.357903 -1.144952 0.023755 -0.031375 0.059226 0.071109 0.001545 -0.063128 0.055950 -0.027851 -0.480078 -0.187063 0.076986 0.110077 25.964287 28.897189 6.716904 1.335094 23.705761 -1.748267 25.289910 -0.000005 19 H 6.009945 10.227773 19.945795 0.097256 1.416863 0.11191438E+02 0.11907132E+03 2.067048 1.945839 -1.180158 2.307606 0.996060 3.747388 10.797575 0.453759 1.268701 -0.712949 0.027284 0.040054 -0.000625 0.048468 0.000871 0.008584 -0.008079 -0.029594 -0.022163 -0.018955 -0.001930 0.020885 2.075164 2.306405 0.492771 0.149472 2.156835 0.125146 1.762253 0.000001 20 H 4.072292 10.376048 18.743291 0.125517 1.165219 0.90806244E+01 0.91741795E+02 1.823601 1.761947 -0.950970 2.434149 0.998133 3.443139 9.683783 0.472883 1.282038 -0.710723 -0.007318 0.030468 -0.017605 0.035941 0.003849 0.008066 -0.008195 -0.005908 -0.030622 -0.017407 0.006126 0.011281 1.837543 1.667600 -0.217785 0.218659 1.976466 -0.340110 1.868564 -0.000001 21 H 2.964931 6.726574 19.926607 0.141300 1.081638 0.84123933E+01 0.83167135E+02 1.719471 1.685918 -0.898098 2.471251 0.998977 3.275525 9.036542 0.488978 1.267024 -0.714661 -0.027504 -0.030405 0.001890 0.041043 0.007727 0.008959 -0.004169 -0.009645 -0.019671 -0.016066 0.003644 0.012423 1.690483 1.914684 0.204006 0.085248 1.722429 -0.003565 1.434337 0.000000 22 H 4.961495 6.670772 21.182413 0.081756 1.212409 0.91681352E+01 0.93465484E+02 1.901068 1.786019 -1.101097 2.341881 0.995189 3.801185 10.974072 0.460483 1.304735 -0.702939 0.002264 -0.038523 0.029591 0.048629 0.010711 0.004298 -0.011720 -0.007216 -0.028622 -0.019292 0.001118 0.018174 1.978907 1.761182 -0.444465 0.284402 2.145384 -0.485638 2.030155 -0.000001 23 H 2.876563 9.755845 16.852118 0.106237 1.167579 0.90376422E+01 0.93284830E+02 1.947843 1.842099 -1.600255 2.106150 0.991478 4.263740 13.049939 0.421452 1.407998 -0.678744 0.031662 0.016637 -0.009428 0.036989 0.003245 0.000701 -0.003736 0.013645 -0.015649 -0.008883 -0.001282 0.010164 2.004747 2.472346 0.131497 -0.327516 1.552788 -0.152083 1.989109 -0.000001 24 H -1.040165 8.902866 16.334018 0.107879 1.074595 0.83055734E+01 0.83633718E+02 1.825989 1.755831 -1.430819 2.193184 0.992102 3.993611 11.930929 0.436986 1.391960 -0.683160 -0.030557 0.001612 -0.022553 0.038013 0.001946 0.010019 -0.006413 0.014333 0.002785 -0.013540 -0.000964 0.014504 1.871120 2.172117 0.041010 0.334126 1.501603 -0.079529 1.939638 -0.000001 25 H 0.903931 7.605063 19.638773 0.112552 1.178030 0.92916408E+01 0.96371261E+02 1.947807 1.861493 -1.561734 2.130840 0.991238 4.166754 12.696749 0.422269 1.398498 -0.681319 0.002716 -0.024651 0.030034 0.038950 0.002332 0.007143 -0.006301 0.000778 0.006094 -0.010537 0.001253 0.009284 1.983047 1.943417 0.020598 0.026098 1.662502 -0.318305 2.343221 -0.000000 26 H 1.546440 12.993975 15.506763 0.112102 1.176678 0.93739566E+01 0.96987298E+02 1.912609 1.845804 -1.462009 2.172027 0.993957 4.048614 12.135801 0.434345 1.362949 -0.688917 0.038673 0.007709 0.005146 0.039769 0.003456 0.003903 0.002745 -0.007544 -0.023587 -0.009546 -0.000418 0.009965 1.892282 2.402830 -0.109616 -0.045491 1.679717 0.010810 1.594300 -0.000001 27 H 0.230125 14.865746 15.995014 0.103535 1.089231 0.80555669E+01 0.80017878E+02 1.806797 1.702680 -1.167493 2.315630 0.994387 3.796134 11.045583 0.456892 1.349589 -0.692598 0.019934 0.031937 0.010926 0.039201 0.001873 0.003894 0.006772 0.007948 -0.051335 -0.019382 0.005425 0.013956 1.882637 1.460560 0.302276 0.049366 2.538890 0.311017 1.648460 -0.000001 28 H -2.098740 14.741386 15.798861 0.094003 1.029103 0.72823350E+01 0.70885437E+02 1.767528 1.636408 -1.164604 2.305956 0.994433 3.912924 11.454472 0.456327 1.378935 -0.685478 -0.018340 0.030321 0.006542 0.036035 0.000393 0.004966 0.005791 0.000056 -0.043322 -0.016823 0.006834 0.009989 1.860566 1.678715 -0.536005 -0.175367 2.377048 0.223152 1.525934 -0.000000 29 H -3.111290 12.745256 15.116589 0.104482 1.159493 0.88197943E+01 0.87112911E+02 1.704166 1.648072 -0.772173 2.496472 0.999565 3.310770 8.756707 0.536978 1.154849 -0.740811 -0.037316 -0.002059 -0.003739 0.037559 -0.002360 0.004114 0.008610 0.007519 -0.052548 -0.021077 0.007762 0.013315 1.685255 2.143816 0.076565 0.031856 1.508524 0.021134 1.403426 0.000000 30 H -1.794975 10.873486 14.628338 0.106529 1.133823 0.85247647E+01 0.85355347E+02 1.816652 1.722662 -1.093376 2.349413 0.997150 3.694066 10.575390 0.468607 1.305416 -0.702722 -0.020235 -0.031174 -0.009702 0.038411 0.005585 0.007070 0.002395 0.002924 -0.044700 -0.016873 0.001953 0.014920 1.866590 1.608242 0.295432 0.067237 2.344201 0.330658 1.647328 -0.000001 31 H -0.547698 10.642305 12.357652 0.114824 1.106679 0.84474214E+01 0.84952168E+02 1.830751 1.750040 -1.263741 2.281118 0.993363 3.786795 11.103494 0.447974 1.359575 -0.691000 -0.003603 0.039140 -0.012068 0.041116 -0.003590 0.013482 -0.006589 -0.017900 0.001017 -0.018708 0.001886 0.016822 1.857185 1.431166 0.075843 -0.025496 2.465715 -0.106886 1.674673 -0.000001 32 H -1.500415 9.129264 10.850257 0.098818 1.116753 0.81529473E+01 0.81152678E+02 1.826924 1.702653 -1.201756 2.290190 0.995294 3.856051 11.197163 0.461476 1.333426 -0.695339 -0.013588 0.012553 -0.026209 0.032080 -0.003004 0.006114 -0.002858 -0.022686 -0.003703 -0.013803 0.000461 0.013342 1.907406 1.652793 -0.057742 0.517495 1.532921 -0.296238 2.536502 -0.000001 33 H -1.410206 6.996020 11.155147 0.089825 1.143914 0.84237560E+01 0.84565592E+02 1.859224 1.733520 -1.156418 2.309075 0.995027 3.907396 11.407716 0.456074 1.337775 -0.694530 -0.011189 -0.017769 -0.025372 0.032934 0.005115 0.009060 0.004025 -0.020113 0.005709 -0.015987 0.001944 0.014043 1.931903 1.775938 0.364262 0.428167 1.847336 0.429223 2.172435 -0.000000 34 H -0.664601 6.026654 13.172114 0.104883 1.207092 0.89566590E+01 0.89366522E+02 1.787978 1.687410 -0.930321 2.423257 0.998605 3.448230 9.357012 0.514933 1.192138 -0.730339 -0.007932 -0.037626 0.009414 0.039588 0.003895 0.012211 -0.008192 -0.020981 0.011750 -0.020836 0.005189 0.015647 1.795678 1.521758 0.233933 -0.000691 2.289834 -0.197224 1.575442 0.000001 35 H 0.598325 7.442439 14.643263 0.109375 1.170655 0.86953096E+01 0.87166068E+02 1.835521 1.724128 -1.035720 2.378686 0.997547 3.606533 10.204526 0.476605 1.281991 -0.708575 0.021247 -0.017972 0.027937 0.039433 -0.003493 0.013572 -0.009296 -0.017563 -0.007492 -0.019225 0.000263 0.018962 1.913061 1.815606 -0.126044 0.402003 1.563864 -0.257524 2.359712 -0.000000 36 H -1.106441 6.077673 16.348943 0.105108 1.071177 0.78620121E+01 0.77400402E+02 1.764764 1.664360 -1.179006 2.312012 0.994517 3.745416 10.748637 0.470874 1.321271 -0.698271 0.009127 0.024711 -0.027554 0.038120 0.000493 -0.008981 -0.000365 -0.015369 0.020550 -0.014835 0.004221 0.010614 1.804446 1.567564 0.295119 -0.242083 2.026272 -0.415246 1.819500 -0.000000 37 H -1.144181 3.933268 15.662407 0.104465 1.210926 0.87909726E+01 0.86632175E+02 1.747236 1.636287 -0.815802 2.477648 0.999279 3.300518 8.678745 0.544190 1.142124 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30.148515 90.063932 0.552403 0.444082 -1.044570 0.020660 -0.002013 0.016963 0.026807 0.003518 0.024750 0.002968 0.013282 0.041407 -0.019157 -0.013778 0.032934 10.716672 10.245468 -1.416786 1.724686 7.749796 2.760078 14.154752 -0.000002 374 C 10.261734 5.299629 15.912502 -0.117308 32.760974 0.47630801E+03 0.11503182E+05 9.016152 7.368644 -0.011306 1.972339 0.998254 30.062441 88.766062 0.593277 0.427483 -1.052957 0.019536 -0.017131 0.005141 0.026487 -0.020721 -0.021281 0.005276 -0.000576 -0.026340 -0.027345 -0.006505 0.033850 10.106730 10.980226 -0.938049 2.803380 6.628754 2.440962 12.711211 -0.000005 375 C 11.328593 5.336299 16.793059 -0.063206 27.250514 0.37328940E+03 0.85330655E+04 8.062196 6.582992 -0.104212 1.962929 0.998584 28.410619 83.220012 0.615481 0.435344 -1.041939 -0.012060 -0.013284 -0.024489 0.030358 0.004550 -0.014497 0.001098 -0.031200 0.019283 -0.025965 0.012102 0.013863 8.829845 10.056618 -0.408434 2.237186 5.799937 2.543117 10.632979 -0.000002 376 C 12.392692 4.698558 16.594774 -0.080898 27.808818 0.39486547E+03 0.91421882E+04 8.151102 6.766809 -0.026819 1.980167 0.998912 28.862401 84.727300 0.608352 0.434860 -1.043571 -0.023307 -0.010551 -0.026924 0.037141 0.029650 0.016125 -0.009825 0.003926 0.011196 -0.039334 0.010202 0.029132 8.766436 9.474468 -0.508988 1.103426 6.314093 2.924130 10.510748 -0.000001 377 C 12.665159 3.955589 15.430647 -0.096382 30.406964 0.42575867E+03 0.99243014E+04 8.344227 6.802159 0.429096 2.110731 0.999639 28.682628 81.217763 0.644775 0.407532 -1.073526 -0.032013 0.018221 -0.002693 0.036933 -0.017659 -0.006116 0.011613 0.024468 -0.027113 -0.022155 -0.007003 0.029158 9.038436 9.987268 0.008821 1.266774 6.194436 2.932627 10.933605 -0.000002 378 C 11.577129 3.786588 14.528769 -0.135157 31.125480 0.45611820E+03 0.10904877E+05 8.657186 7.187540 0.015165 1.971359 0.999502 30.291705 89.204098 0.603182 0.424731 -1.053891 0.001976 0.007288 0.026826 0.027868 0.003046 -0.013458 0.017583 -0.042723 0.046497 -0.034218 0.001050 0.033168 9.417338 9.773788 -0.186306 2.083645 6.794197 2.729407 11.684029 -0.000003 379 C 14.259465 4.370121 10.079076 -0.044444 37.129493 0.57694478E+03 0.14544733E+05 9.895400 8.234039 -0.335002 1.883289 0.996987 29.822469 88.511169 0.551330 0.440679 -1.050218 0.010974 -0.022559 0.005925 0.025777 -0.014038 0.019222 0.004160 -0.000704 -0.048735 -0.029914 0.004433 0.025481 10.643429 13.871431 -1.570982 -0.553762 7.116892 -2.084088 10.941965 -0.000002 380 C 14.416871 3.880655 11.464941 -0.107642 31.256217 0.44803975E+03 0.10652864E+05 8.668468 7.130656 0.085099 2.000275 0.999449 29.734854 87.026087 0.605317 0.425573 -1.054470 0.016118 -0.004870 -0.027690 0.032407 0.011751 -0.034882 0.009928 -0.016169 0.036392 -0.043445 0.007109 0.036336 9.170038 11.399945 -2.134629 0.248882 6.479041 -2.066721 9.631127 0.000000 381 C 15.525153 3.287555 11.874305 -0.101304 29.600864 0.40588835E+03 0.93747778E+04 8.219744 6.685989 0.218348 2.040731 0.999746 28.860503 82.089609 0.642090 0.413006 -1.066981 -0.003054 0.000693 -0.035963 0.036099 -0.000840 -0.009989 -0.019259 0.000005 0.087863 -0.024161 -0.013936 0.038098 8.641192 10.877559 -2.038005 -0.369395 6.077183 -1.591239 8.968833 0.000006 382 C -1.757234 3.132903 11.002276 -0.087782 30.094219 0.42285260E+03 0.98289210E+04 8.285788 6.799252 0.241722 2.049327 0.999780 28.646232 80.711423 0.642724 0.409982 -1.073093 -0.032049 0.004795 -0.005171 0.032816 -0.031751 0.008269 -0.014481 0.062565 -0.004841 -0.046188 -0.002728 0.048916 8.731266 10.615998 -2.122505 -0.243184 6.460286 -1.687522 9.117514 0.000013 383 C -1.911878 3.620775 9.697430 -0.080526 29.077588 0.39072338E+03 0.89533361E+04 8.200943 6.610596 0.218410 2.050671 0.999785 28.368062 80.791553 0.637305 0.419414 -1.061181 -0.041724 -0.008556 0.009451 0.043629 0.000239 -0.029060 0.000156 0.022168 0.058306 -0.020896 -0.019938 0.040833 8.672882 10.132917 -2.551055 0.461687 6.755208 -2.061030 9.130523 0.000011 384 C 15.423898 4.260111 9.243293 -0.093497 32.218136 0.44188460E+03 0.10517753E+05 8.965517 7.149845 -0.069819 1.955660 0.999062 29.895406 88.846988 0.593166 0.433826 -1.044678 0.002307 -0.027774 0.010796 0.029887 0.019204 -0.018367 0.002582 -0.041229 0.067573 -0.044324 0.015470 0.028854 9.693136 11.905812 -2.054280 -0.065748 7.362892 -2.615546 9.810705 0.000002 385 C 12.875954 6.798320 10.486307 -0.033282 33.710749 0.50896139E+03 0.12496730E+05 9.376838 7.801016 -0.383004 1.873357 0.997603 29.413104 87.558055 0.556347 0.448383 -1.040509 -0.000906 0.017531 0.014839 0.022986 0.007871 -0.025243 0.016415 -0.022425 -0.030360 -0.038985 0.013901 0.025084 10.460008 11.267668 0.918962 4.177885 10.310497 2.054144 9.801858 -0.000002 386 C 13.766077 7.074143 11.516112 -0.115434 30.875381 0.45470041E+03 0.10874436E+05 8.656602 7.208771 0.006350 1.974783 0.999167 30.068510 88.878551 0.597580 0.428577 -1.050367 -0.016602 0.025899 -0.008370 0.031882 -0.004214 -0.001357 -0.022832 0.022730 -0.020545 -0.030580 0.013318 0.017262 9.460281 9.594968 0.871579 3.575700 9.290222 2.960023 9.495653 -0.000002 387 C -4.734131 8.273097 12.213308 -0.084360 29.132631 0.42985059E+03 0.10074962E+05 8.205485 6.917321 0.171462 2.032067 0.999795 28.828390 82.691327 0.626023 0.417436 -1.063786 -0.010081 -0.006730 -0.031672 0.033912 0.008720 0.024615 0.009734 0.005940 0.021479 -0.021653 -0.010906 0.032559 8.793414 9.034632 0.154375 3.334279 8.069071 2.384505 9.276538 -0.000002 388 C 12.692774 9.197821 11.878569 -0.096718 28.251055 0.40800360E+03 0.94109269E+04 7.921872 6.664578 0.266494 2.056413 0.999670 28.589719 80.564481 0.650467 0.408237 -1.072921 0.008538 -0.021970 -0.022681 0.032711 -0.006125 0.003182 0.022535 -0.035719 -0.031687 -0.024526 -0.010253 0.034779 8.370736 9.004237 -0.182467 3.343748 7.522469 1.852190 8.585501 -0.000001 389 C 11.803572 8.923593 10.846632 -0.075892 28.591896 0.41017165E+03 0.95143469E+04 8.091106 6.752697 0.215047 2.048132 0.999808 28.658187 82.131858 0.633392 0.416889 -1.062726 0.023237 -0.023539 0.004611 0.033396 -0.018874 0.006252 -0.005731 -0.013135 -0.057138 -0.020722 -0.010164 0.030887 8.576284 9.143755 -0.332643 3.136124 7.993277 2.096953 8.591821 -0.000000 390 C 11.893780 7.724639 10.151568 -0.116491 30.721608 0.47101466E+03 0.11399533E+05 8.723231 7.408622 -0.252703 1.894040 0.997716 30.570285 91.824868 0.579138 0.436990 -1.042045 0.008599 0.001995 0.030903 0.032139 0.021075 0.003185 -0.022093 0.023264 0.005729 -0.036488 0.009192 0.027296 9.195056 9.414575 -0.483925 3.128043 8.975372 1.928493 9.195220 -0.000002 391 N 5.782581 8.386296 20.619539 -0.152569 34.193902 0.53746424E+03 0.13189069E+05 9.033487 7.666929 -0.413671 1.895135 0.998180 28.190561 80.094688 0.608579 0.410133 -1.079170 -0.054525 0.006231 -0.049521 0.073920 0.025109 -0.015877 -0.015399 -0.027090 -0.077343 -0.033683 -0.013992 0.047675 10.476555 13.938359 -2.078289 4.045552 8.618103 -1.625358 8.873204 -0.000002 392 N 13.576454 6.742518 6.405468 -0.153417 34.293911 0.53937491E+03 0.13247933E+05 9.048957 7.679016 -0.409837 1.895271 0.998161 28.249353 80.302566 0.608271 0.409970 -1.079259 0.035711 0.043090 -0.050664 0.075491 -0.026217 -0.005090 0.024488 -0.031543 -0.078708 -0.036392 -0.014738 0.051129 10.495951 11.770904 3.353163 -3.438331 10.827247 -2.697556 8.889703 -0.000002 393 N 8.255965 0.814714 13.512610 -0.152899 34.176567 0.53709826E+03 0.13176281E+05 9.025235 7.660286 -0.407058 1.896983 0.998197 28.179030 80.019356 0.609396 0.409701 -1.079582 0.021284 -0.051292 -0.049376 0.074309 -0.003978 0.023414 -0.008561 0.060205 -0.077532 -0.035764 -0.015060 0.050824 10.466300 8.138528 -1.262803 -0.613480 14.395494 4.312524 8.864877 -0.000002 394 N -3.422419 7.557232 0.701461 -0.152570 34.193891 0.53746418E+03 0.13189067E+05 9.033482 7.666927 -0.413669 1.895136 0.998180 28.190554 80.094652 0.608579 0.410133 -1.079170 -0.054525 -0.006231 0.049521 0.073920 -0.025108 0.015877 -0.015399 -0.027090 -0.077342 -0.033683 -0.013992 0.047675 10.476550 13.938357 2.078286 -4.045548 8.618095 -1.625354 8.873198 -0.000002 395 N 4.371455 9.201010 14.915532 -0.153417 34.294116 0.53937880E+03 0.13248053E+05 9.048992 7.679045 -0.409843 1.895267 0.998161 28.249490 80.303054 0.608270 0.409970 -1.079259 0.035711 -0.043090 0.050664 0.075491 0.026217 0.005090 0.024488 -0.031544 -0.078707 -0.036391 -0.014738 0.051129 10.495995 11.770951 -3.353186 3.438352 10.827284 -2.697576 8.889751 -0.000002 396 N -0.949035 15.128814 7.808390 -0.152899 34.176586 0.53709844E+03 0.13176289E+05 9.025245 7.660291 -0.407060 1.896982 0.998197 28.179044 80.019461 0.609395 0.409702 -1.079582 0.021284 0.051292 0.049375 0.074309 0.003978 -0.023413 -0.008560 0.060206 -0.077535 -0.035764 -0.015060 0.050824 10.466313 8.138543 1.262796 0.613475 14.395516 4.312531 8.864881 -0.000002 397 Cl 4.226936 12.490160 15.050494 -0.605701 151.933968 0.49590919E+04 0.20085346E+06 19.404831 19.279363 1.085721 1.958760 0.999965 81.416507 248.751041 0.538040 0.281070 -1.252472 0.001247 -0.017030 -0.012130 0.020945 0.054485 0.037529 0.110046 -0.120988 -0.239378 -0.133071 -0.041357 0.174428 19.116973 17.135354 -1.322918 -0.360819 22.887553 1.521235 17.328012 0.000009 398 Cl -0.501672 6.037814 0.836423 -0.605683 151.892458 0.49572151E+04 0.20075707E+06 19.399814 19.274317 1.091051 1.959573 0.999967 81.412825 248.721594 0.538173 0.281029 -1.252526 -0.016340 0.006396 -0.011836 0.021166 -0.080284 0.076898 -0.087514 -0.029623 -0.236323 -0.132398 -0.042170 0.174568 19.111799 22.584715 -1.827929 1.499019 17.426065 -0.449866 17.324617 0.000009 399 Cl -3.725263 13.359082 7.943565 -0.606333 151.968273 0.49607981E+04 0.20093898E+06 19.405130 19.280407 1.088751 1.959351 0.999968 81.440314 248.830456 0.538123 0.281004 -1.252551 0.012947 0.010467 -0.010231 0.019541 0.027232 -0.112003 -0.023167 0.153188 -0.238583 -0.131440 -0.041406 0.172845 19.116018 20.305668 3.150050 -1.138790 19.714734 -1.072846 17.327654 0.000009 400 Cl 13.431936 3.453368 6.270506 -0.605703 151.936833 0.49592172E+04 0.20085989E+06 19.405149 19.279673 1.085718 1.958759 0.999965 81.416772 248.753053 0.538033 0.281072 -1.252469 0.001247 0.017032 0.012128 0.020946 -0.054483 -0.037525 0.110048 -0.120974 -0.239360 -0.133069 -0.041353 0.174422 19.117291 17.135637 1.322957 0.360820 22.887955 1.521260 17.328282 0.000008 401 Cl 8.703328 9.905714 20.484577 -0.605683 151.889230 0.49570732E+04 0.20074979E+06 19.399463 19.273972 1.091064 1.959577 0.999967 81.412475 248.719187 0.538181 0.281027 -1.252529 -0.016340 -0.006395 0.011836 0.021166 0.080286 -0.076900 -0.087517 -0.029636 -0.236340 -0.132405 -0.042171 0.174576 19.111451 22.584299 1.827880 -1.498984 17.425753 -0.449850 17.324302 0.000009 402 Cl 5.479736 2.584446 13.377435 -0.606335 151.968059 0.49607887E+04 0.20093849E+06 19.405103 19.280381 1.088745 1.959350 0.999968 81.440307 248.830316 0.538123 0.281004 -1.252552 0.012947 -0.010464 0.010232 0.019540 -0.027239 0.112000 -0.023162 0.153185 -0.238583 -0.131436 -0.041407 0.172843 19.115989 20.305637 -3.150039 1.138792 19.714684 -1.072852 17.327646 0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000089 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= 242724 The rms potential error without charges in kcal/mol is= 6.31983 The rms potential error with partial charges in kcal/mol is= 0.66513 The RRMSE value at monopole order= 0.10525 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67084 The RRMSE value at monopole order with cloud penetration is= 0.10615 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33044 The RRMSE value at dipole order= 0.05229 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33079 The RRMSE value at dipole order with cloud penetration= 0.05234 ****************************************************** 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.