192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.479600 0.000000 0.000000 }, { 0.000000 17.768000 0.000000 }, { 0.000000 -8.884000 15.387539 }] Zn 7.725037 3.566837 8.354357 0.690368 Zn 4.231872 -3.432333 8.121389 0.689923 Zn 0.738602 -0.134504 14.299332 0.689701 Zn 2.485237 5.317163 7.033182 0.690368 Zn 9.471672 12.316333 7.266150 0.689923 Zn 5.978402 9.018504 1.088207 0.689701 H 8.689684 5.636898 7.313697 0.264451 H 6.531935 6.917971 7.245992 0.088728 H 6.268897 6.366274 5.000950 0.071619 H 7.935153 4.943946 4.008454 0.153552 H 6.786589 4.219900 4.794757 0.157408 H 8.196095 4.401134 5.456421 0.136358 H 8.990449 6.973052 5.408720 0.139414 H 7.864940 8.040020 5.637994 0.148232 H 8.100731 7.443015 4.206953 0.157848 H 7.354583 10.850918 8.820137 0.096270 H 0.227407 9.605381 7.269073 0.102931 H 6.767726 8.666342 9.418713 0.132621 H 10.281536 7.456341 7.944586 0.126965 H 7.282274 6.384042 9.543352 0.110484 H 8.803912 6.014468 9.577204 0.130483 H 5.196519 12.399399 6.848994 0.262226 H 3.038770 11.700228 5.773405 0.088780 H 2.775732 10.031813 7.373709 0.067170 H 4.441988 9.883450 9.101729 0.154250 H 3.293424 10.926432 9.335620 0.160194 H 4.702930 11.408833 8.847835 0.136273 H 5.497284 10.081563 6.644339 0.142057 H 4.371775 9.746636 5.605680 0.149366 H 4.607566 8.805821 6.838222 0.159341 H 3.861418 11.097004 1.580300 0.094461 H 7.213842 10.376512 3.434499 0.103156 H 3.274561 12.707674 3.172911 0.133328 H 6.788370 12.036043 4.957865 0.126242 H 3.789109 13.956764 5.087120 0.113810 H 5.310747 14.170868 5.390255 0.128802 H 1.703249 8.615703 1.224848 0.261456 H 10.025100 8.033801 2.368142 0.089357 H 9.762062 10.253913 3.012880 0.066416 H 0.948718 11.824604 2.277356 0.154121 H 10.279754 11.505668 1.257162 0.157146 H 1.209660 10.842034 1.083283 0.134966 H 2.004014 9.597385 3.334480 0.140756 H 0.878505 8.865344 4.143864 0.148961 H 1.114296 10.403164 4.342364 0.156929 H 0.368148 4.704078 4.987101 0.093225 H 3.720572 6.670107 4.683967 0.101757 H 10.260891 5.277984 2.795916 0.133743 H 3.295101 7.159616 2.485088 0.127139 H 0.295839 6.311194 0.757067 0.113480 H 1.817477 6.466664 0.420080 0.129607 H 3.449884 3.247102 8.073842 0.264451 H 1.292135 1.966029 8.141547 0.088728 H 1.029097 2.517726 10.386589 0.071619 H 2.695353 3.940054 11.379085 0.153552 H 1.546789 4.664100 10.592782 0.157408 H 2.956295 4.482866 9.931118 0.136358 H 3.750649 1.910948 9.978819 0.139414 H 2.625140 0.843980 9.749545 0.148232 H 2.860931 1.440985 11.180586 0.157848 H 2.114783 -1.966918 6.567402 0.096270 H 5.467207 -0.721381 8.118466 0.102931 H 1.527926 0.217658 5.968826 0.132621 H 5.041736 1.427659 7.442953 0.126965 H 2.042474 2.499958 5.844187 0.110484 H 3.564112 2.869532 5.810335 0.130483 H 10.436319 -3.515399 8.538545 0.262226 H 8.278570 -2.816228 9.614134 0.088780 H 8.015532 -1.147813 8.013830 0.067170 H 9.681788 -0.999450 6.285810 0.154250 H 8.533224 -2.042432 6.051919 0.160194 H 9.942730 -2.524833 6.539704 0.136273 H 0.257484 -1.197563 8.743200 0.142057 H 9.611575 -0.862636 9.781859 0.149366 H 9.847366 0.078179 8.549317 0.159341 H 9.101218 -2.213004 13.807239 0.094461 H 1.974042 -1.492512 11.953040 0.103156 H 8.514361 -3.823674 12.214628 0.133328 H 1.548570 -3.152043 10.429674 0.126242 H 9.028909 -5.072764 10.300419 0.113810 H 0.070947 -5.286868 9.997284 0.128802 H 6.943049 0.268297 14.162691 0.261456 H 4.785300 0.850199 13.019397 0.089357 H 4.522262 -1.369913 12.374659 0.066416 H 6.188518 -2.940604 13.110183 0.154121 H 5.039954 -2.621668 14.130377 0.157146 H 6.449460 -1.958034 14.304256 0.134966 H 7.243814 -0.713385 12.053059 0.140756 H 6.118305 0.018656 11.243675 0.148961 H 6.354096 -1.519164 11.045175 0.156929 H 5.607948 4.179922 10.400438 0.093225 H 8.960372 2.213893 10.703572 0.101757 H 5.021091 3.606016 12.591623 0.133742 H 8.534901 1.724384 12.902451 0.127139 H 5.535639 2.572806 14.630472 0.113480 H 7.057277 2.417336 14.967459 0.129607 C 5.564668 5.101193 7.198291 0.599332 C 6.781349 6.020687 6.941319 -0.072204 C 7.105169 6.126406 5.453344 0.101467 C 7.545312 4.802690 4.874772 -0.506566 C 8.110162 7.251121 5.148671 -0.503769 C 7.930961 10.149970 8.615483 0.086835 C 9.915798 9.416152 7.719928 0.098578 C 7.579895 8.836915 8.997094 -0.206071 C 8.454941 7.817032 8.735506 0.163289 C 9.655903 8.126195 8.104617 -0.179908 C 8.104923 6.403587 9.029408 -0.131738 C 2.071503 12.567306 7.370631 0.593560 C 3.288184 11.885015 6.702812 -0.072266 C 3.612004 10.543531 7.355244 0.108194 C 4.052147 10.704332 8.790901 -0.510023 C 4.616997 9.717319 6.533549 -0.510493 C 4.437796 11.270242 2.289666 0.088920 C 6.422632 10.861578 3.372949 0.097217 C 4.086730 12.257255 3.235999 -0.207547 C 4.961776 12.540654 4.250038 0.162187 C 6.162738 11.839707 4.297740 -0.178642 C 4.611758 13.501903 5.327166 -0.131568 C 9.057833 8.983501 0.818617 0.597013 C 10.274514 8.746298 1.743408 -0.075602 C 0.118734 9.982062 2.578952 0.111630 C 0.558877 11.144978 1.721866 -0.505539 C 1.123728 9.683560 3.705319 -0.507081 C 0.944526 5.231788 4.482390 0.092516 C 2.929363 6.374270 4.294662 0.097749 C 0.593460 5.557830 3.154445 -0.207749 C 1.468506 6.294314 2.401995 0.162141 C 2.669469 6.686098 2.985183 -0.178117 C 1.118488 6.746510 1.030965 -0.134841 C 0.324868 3.782807 8.189248 0.599332 C 1.541549 2.863313 8.446220 -0.072204 C 1.865369 2.757594 9.934195 0.101467 C 2.305512 4.081310 10.512767 -0.506566 C 2.870362 1.632879 10.238868 -0.503769 C 2.691161 -1.265970 6.772056 0.086835 C 4.675998 -0.532152 7.667611 0.098578 C 2.340095 0.047085 6.390445 -0.206071 C 3.215141 1.066968 6.652033 0.163289 C 4.416103 0.757805 7.282922 -0.179908 C 2.865123 2.480413 6.358131 -0.131738 C 7.311303 -3.683306 8.016908 0.593560 C 8.527984 -3.001015 8.684727 -0.072266 C 8.851804 -1.659531 8.032295 0.108194 C 9.291947 -1.820332 6.596638 -0.510023 C 9.856797 -0.833319 8.853990 -0.510493 C 9.677596 -2.386242 13.097873 0.088920 C 1.182832 -1.977578 12.014590 0.097217 C 9.326530 -3.373255 12.151540 -0.207548 C 10.201576 -3.656654 11.137501 0.162187 C 0.922938 -2.955707 11.089799 -0.178642 C 9.851558 -4.617903 10.060373 -0.131568 C 3.818033 -0.099501 14.568922 0.597013 C 5.034714 0.137702 13.644131 -0.075602 C 5.358534 -1.098062 12.808587 0.111630 C 5.798677 -2.260978 13.665673 -0.505539 C 6.363528 -0.799560 11.682220 -0.507081 C 6.184326 3.652212 10.905149 0.092516 C 8.169163 2.509730 11.092877 0.097749 C 5.833260 3.326170 12.233094 -0.207749 C 6.708306 2.589686 12.985544 0.162141 C 7.909269 2.197902 12.402356 -0.178117 C 6.358288 2.137490 14.356574 -0.134841 Br 7.842828 1.677388 6.952552 -0.507874 Br 4.349663 -3.701607 10.458603 -0.507689 Br 0.856393 2.024219 13.363924 -0.507866 Br 2.603028 7.206612 8.434987 -0.507874 Br 9.589463 12.585607 4.928936 -0.507689 Br 6.096193 6.859781 2.023615 -0.507866 N 7.927817 5.564938 7.807637 -0.335187 N 9.053326 10.411160 7.978439 -0.201519 N 4.434652 12.863144 6.664343 -0.334213 N 5.560161 10.587951 2.381991 -0.200139 N 0.941382 8.223919 0.915559 -0.329934 N 2.066892 5.652889 5.027109 -0.202099 N 2.688017 3.319062 7.579902 -0.335187 N 3.813526 -1.527160 7.409100 -0.201519 N 9.674452 -3.979144 8.723196 -0.334213 N 0.320361 -1.703951 13.005548 -0.200139 N 6.181182 0.660081 14.471980 -0.329934 N 7.306692 3.231111 10.360430 -0.202099 O 5.670512 4.095524 7.933815 -0.549743 O 4.530331 5.449446 6.585867 -0.562506 O 2.177346 -4.060876 7.873804 -0.549061 O 1.037166 11.862805 7.375247 -0.557431 O 9.163677 -0.034648 14.967459 -0.548636 O 8.023496 9.339749 1.426425 -0.562878 O 0.430712 4.788476 7.453724 -0.549743 O 9.770131 3.434554 8.801672 -0.562506 O 7.417146 12.944876 7.513735 -0.549061 O 6.276966 -2.978805 8.012292 -0.557431 O 3.923877 8.918648 0.420080 -0.548636 O 2.783696 -0.455749 13.961114 -0.562878 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 7.725037 3.566837 8.354357 0.690368 104.614175 0.22504618E+04 0.75182537E+05 18.707980 16.018807 0.363008 1.934858 0.996601 51.157932 144.269656 0.428786 0.427583 -1.122189 0.013985 -0.025700 -0.012184 0.031694 -0.027117 0.036964 0.009058 0.115455 -0.092442 -0.061251 -0.027808 0.089060 22.556219 24.607412 -1.686250 0.963487 24.393576 -6.174702 18.667668 -0.000001 2 Zn 4.231872 -3.432333 8.121389 0.689923 104.726704 0.22535214E+04 0.75323526E+05 18.743064 16.048562 0.356132 1.932302 0.996757 51.218516 144.560453 0.427558 0.428590 -1.121332 0.012844 0.001561 0.028838 0.031607 0.044789 0.003622 -0.010094 0.116096 -0.093851 -0.061484 -0.027477 0.088961 22.599001 24.662556 1.681251 0.981358 25.485905 5.577389 17.648542 -0.000001 3 Zn 0.738602 -0.134504 14.299332 0.689701 104.695375 0.22520662E+04 0.75249913E+05 18.716766 16.024106 0.365097 1.935218 0.996576 51.178167 144.342259 0.428730 0.427561 -1.122198 0.013643 0.023444 -0.016208 0.031598 -0.019338 -0.041942 0.000561 0.099435 -0.142438 -0.061430 -0.028155 0.089585 22.569110 24.639945 0.008274 -1.950704 14.758626 0.605557 28.308758 -0.000001 4 Zn 2.485237 5.317163 7.033182 0.690368 104.614171 0.22504617E+04 0.75182533E+05 18.707980 16.018807 0.363008 1.934858 0.996601 51.157931 144.269654 0.428786 0.427583 -1.122189 0.013985 0.025700 0.012184 0.031694 0.027117 -0.036964 0.009058 0.115455 -0.092442 -0.061251 -0.027808 0.089060 22.556219 24.607412 1.686250 -0.963487 24.393576 -6.174702 18.667668 -0.000001 5 Zn 9.471672 12.316333 7.266150 0.689923 104.726706 0.22535214E+04 0.75323528E+05 18.743064 16.048562 0.356132 1.932302 0.996757 51.218517 144.560457 0.427558 0.428590 -1.121332 0.012844 -0.001561 -0.028838 0.031607 -0.044789 -0.003622 -0.010094 0.116096 -0.093851 -0.061484 -0.027477 0.088961 22.599001 24.662557 -1.681251 -0.981358 25.485905 5.577389 17.648542 -0.000001 6 Zn 5.978402 9.018504 1.088207 0.689701 104.695377 0.22520663E+04 0.75249915E+05 18.716766 16.024106 0.365097 1.935218 0.996576 51.178168 144.342263 0.428730 0.427561 -1.122197 0.013643 -0.023444 0.016208 0.031598 0.019338 0.041942 0.000561 0.099435 -0.142438 -0.061430 -0.028155 0.089585 22.569110 24.639945 -0.008274 1.950704 14.758626 0.605557 28.308759 -0.000001 7 H 8.689684 5.636898 7.313697 0.264451 0.595342 0.41363836E+01 0.35699068E+02 1.341351 1.328360 -1.320286 2.324282 0.996422 3.196089 9.438334 0.443638 1.599712 -0.646706 0.024934 0.006159 -0.020653 0.032958 0.003478 -0.000975 0.004260 0.012487 0.033829 -0.013554 0.001508 0.012046 1.367798 1.559305 -0.045930 -0.100958 1.225907 -0.021659 1.318182 0.000001 8 H 6.531935 6.917971 7.245992 0.088728 1.035982 0.83747153E+01 0.84215046E+02 1.762179 1.743226 -1.273828 2.261724 0.992759 4.006266 11.827087 0.447629 1.360720 -0.689412 -0.009087 0.034668 0.006845 0.036487 -0.008785 0.003924 -0.001841 -0.002525 0.011069 -0.010945 0.001239 0.009706 1.792484 1.638129 -0.098470 0.027654 2.184580 0.147550 1.554743 0.000000 9 H 6.268897 6.366274 5.000950 0.071619 1.092781 0.86268713E+01 0.87083560E+02 1.799894 1.749112 -1.142525 2.313106 0.993207 4.000252 11.694163 0.456257 1.329883 -0.695866 -0.030793 0.007263 -0.026530 0.041289 -0.003576 0.005969 0.004492 0.001337 -0.016979 -0.011009 0.004034 0.006975 1.848195 2.269518 -0.170450 0.308084 1.564400 -0.183029 1.710667 -0.000000 10 H 7.935153 4.943946 4.008454 0.153552 1.120094 0.83743907E+01 0.83291784E+02 1.814472 1.715416 -0.900082 2.461920 0.998761 3.406964 9.650518 0.467348 1.317702 -0.702641 0.002580 0.007708 -0.010341 0.013153 -0.000983 -0.003788 0.002264 -0.004025 -0.010806 -0.006252 0.000910 0.005342 1.856005 1.726781 0.114678 -0.464016 1.510196 -0.224709 2.331038 -0.000001 11 H 6.786589 4.219900 4.794757 0.157408 1.226040 0.96061492E+01 0.98629618E+02 1.921066 1.834600 -1.019147 2.412523 0.997821 3.418244 9.757317 0.454029 1.313907 -0.704915 -0.017017 -0.003160 -0.001321 0.017358 0.002920 0.000246 0.003922 0.013533 -0.010061 -0.008512 -0.000627 0.009139 1.955899 2.318600 0.581558 -0.005608 2.008778 -0.014059 1.540321 -0.000000 12 H 8.196095 4.401134 5.456421 0.136358 1.128006 0.88409106E+01 0.90368542E+02 1.892113 1.812363 -1.347653 2.231905 0.994384 3.957547 11.887648 0.430092 1.393236 -0.683433 0.006863 -0.000116 0.011622 0.013498 -0.000837 0.002503 0.004665 0.006296 0.009566 -0.007283 0.001096 0.006187 1.936604 2.066759 -0.320452 0.408896 1.776102 -0.330662 1.966951 0.000000 13 H 8.990449 6.973052 5.408720 0.139414 0.896351 0.67669401E+01 0.64390700E+02 1.598536 1.568977 -0.959083 2.424329 0.997500 3.537598 10.094711 0.471849 1.364182 -0.690315 0.008850 -0.010731 0.003674 0.014386 -0.000141 0.004832 -0.004795 -0.002063 -0.018101 -0.009672 0.002699 0.006973 1.621752 2.041021 -0.175627 0.131389 1.405471 -0.095081 1.418765 -0.000000 14 H 7.864940 8.040020 5.637994 0.148232 0.870611 0.65132103E+01 0.61105366E+02 1.544940 1.521973 -0.829593 2.491590 0.999305 3.360634 9.380141 0.489522 1.333675 -0.697430 -0.010339 0.009937 0.006164 0.015609 -0.001474 -0.004223 0.001964 -0.002341 -0.013598 -0.006902 0.001235 0.005667 1.549271 1.354196 -0.138618 -0.107589 1.803957 0.256580 1.489659 -0.000000 15 H 8.100731 7.443015 4.206953 0.157848 0.913943 0.65951516E+01 0.62768105E+02 1.659827 1.577951 -1.170980 2.331312 0.996943 3.621493 10.561045 0.454568 1.415772 -0.679426 -0.004770 0.001886 -0.014371 0.015259 0.004669 -0.001513 -0.002934 -0.006439 -0.000854 -0.005529 -0.001729 0.007258 1.716482 1.407140 0.036026 -0.087162 1.434112 -0.341184 2.308193 -0.000001 16 H 7.354583 10.850918 8.820137 0.096270 1.217130 0.86093320E+01 0.86277983E+02 1.897573 1.724053 -1.032381 2.381286 0.997526 3.660073 10.428459 0.472077 1.294681 -0.705293 -0.030442 0.030963 0.010870 0.044762 -0.003598 -0.011999 0.002661 0.004563 -0.022269 -0.014476 -0.000066 0.014542 2.022146 2.067811 -0.564385 -0.099910 2.552315 0.203055 1.446311 -0.000001 17 H 0.227407 9.605381 7.269073 0.102931 1.068242 0.74129666E+01 0.72350686E+02 1.805763 1.648416 -1.232770 2.294312 0.994895 3.762218 10.964713 0.456544 1.374590 -0.687230 0.039732 0.004679 -0.022502 0.045901 -0.004304 -0.012040 0.000497 0.008600 -0.006609 -0.011611 -0.003400 0.015011 1.905262 2.410573 0.374127 -0.452174 1.725719 -0.119878 1.579493 -0.000001 18 H 6.767726 8.666342 9.418713 0.132621 1.113633 0.83226612E+01 0.81747961E+02 1.722346 1.650622 -0.872806 2.474528 0.999468 3.276600 8.898897 0.507957 1.227620 -0.723075 -0.030358 -0.006217 0.015772 0.034771 -0.000543 -0.011017 -0.003055 -0.003773 -0.020230 -0.014787 0.005233 0.009554 1.729297 2.075910 0.056478 -0.293146 1.624110 -0.069378 1.487871 -0.000001 19 H 10.281536 7.456341 7.944586 0.126965 1.024295 0.74515917E+01 0.73368300E+02 1.795727 1.684349 -1.492212 2.174146 0.992299 3.945935 11.836025 0.435713 1.427731 -0.675678 0.021794 -0.025416 -0.004462 0.033777 -0.000674 -0.009715 -0.003986 -0.008872 -0.015978 -0.014009 0.004888 0.009121 1.868115 2.004207 -0.464843 -0.090290 2.220241 0.050985 1.379896 -0.000000 20 H 7.282274 6.384042 9.543352 0.110484 1.166362 0.92672506E+01 0.94034579E+02 1.825054 1.773815 -0.856313 2.471155 0.997748 3.504790 9.854575 0.474102 1.273202 -0.712484 -0.029741 0.001442 0.015233 0.033446 0.002108 -0.003417 0.008098 0.009260 0.011407 -0.011820 0.002876 0.008944 1.854557 2.062676 0.159808 -0.360298 1.759713 -0.176595 1.741282 -0.000001 21 H 8.803912 6.014468 9.577204 0.130483 1.161505 0.88564089E+01 0.88690450E+02 1.815902 1.731352 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10.031813 7.373709 0.067170 1.105876 0.87514927E+01 0.88620900E+02 1.810614 1.758622 -1.142207 2.311118 0.993221 4.024533 11.767255 0.456413 1.325239 -0.696773 -0.033241 -0.027627 0.006335 0.043684 0.006559 -0.000098 0.001044 0.010000 0.014121 -0.010664 0.004656 0.006008 1.859703 2.285826 0.356478 -0.006537 1.844045 0.028389 1.449237 -0.000000 25 H 4.441988 9.883450 9.101729 0.154250 1.112809 0.83050045E+01 0.82392629E+02 1.803080 1.705555 -0.879552 2.470993 0.998911 3.393893 9.587097 0.470040 1.313478 -0.703524 0.002806 -0.012842 -0.001949 0.013289 -0.002552 0.002436 0.001881 0.003681 0.013300 -0.006116 0.000595 0.005521 1.843955 1.715896 -0.454008 0.131234 2.303597 -0.240550 1.512371 -0.000001 26 H 3.293424 10.926432 9.335620 0.160194 1.218856 0.95393238E+01 0.97784202E+02 1.914257 1.828781 -1.013788 2.415092 0.997813 3.407882 9.723555 0.454483 1.314731 -0.704721 -0.016170 0.000508 0.003291 0.016510 -0.001171 -0.002556 -0.002786 0.015628 -0.004567 -0.008470 -0.000731 0.009201 1.948658 2.308935 -0.293215 -0.497596 1.664041 0.208346 1.872996 -0.000000 27 H 4.702930 11.408833 8.847835 0.136273 1.127788 0.88425506E+01 0.90415581E+02 1.894107 1.814354 -1.361379 2.227442 0.994179 3.961179 11.911771 0.429084 1.396040 -0.682893 0.007507 0.009149 -0.005984 0.013262 0.002480 -0.000412 -0.005544 0.003281 0.002424 -0.006723 0.000843 0.005879 1.938640 2.069072 0.514548 0.073531 2.207448 0.083131 1.539400 0.000000 28 H 5.497284 10.081563 6.644339 0.142057 0.890248 0.67132292E+01 0.63790328E+02 1.595334 1.566091 -0.976002 2.418915 0.997396 3.529331 10.083610 0.470489 1.370041 -0.689167 0.007883 0.008973 0.006931 0.013810 0.003775 -0.001916 0.007216 0.001190 -0.007462 -0.009625 0.002468 0.007158 1.618404 2.035814 0.200244 0.085808 1.495042 0.041485 1.324355 -0.000000 29 H 4.371775 9.746636 5.605680 0.149366 0.868211 0.64870498E+01 0.60763659E+02 1.538365 1.515916 -0.817283 2.496945 0.999422 3.348241 9.320571 0.492238 1.328417 -0.698522 -0.009899 0.000283 -0.011091 0.014869 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3.757136 10.950689 0.456307 1.376492 -0.686887 0.040105 -0.021709 0.005904 0.045984 -0.008298 0.010074 -0.000197 0.007859 -0.007723 -0.012193 -0.002808 0.015001 1.902289 2.406378 -0.577170 -0.097685 1.717309 0.122959 1.583180 -0.000001 33 H 3.274561 12.707674 3.172911 0.133328 1.114823 0.83402867E+01 0.82018560E+02 1.729158 1.656891 -0.887159 2.470322 0.999365 3.277499 8.925863 0.504588 1.234350 -0.721610 -0.030374 0.016611 -0.002223 0.034691 -0.009175 0.006074 0.006522 0.002158 -0.000135 -0.014651 0.005382 0.009269 1.736207 2.084975 -0.283510 0.098433 1.587857 0.094344 1.535788 -0.000001 34 H 6.788370 12.036043 4.957865 0.126242 1.025535 0.74627057E+01 0.73514097E+02 1.798125 1.686324 -1.510383 2.166632 0.992067 3.950875 11.858509 0.435126 1.428949 -0.675451 0.022185 0.009246 0.024019 0.033979 -0.008218 0.004905 0.007437 -0.003619 0.001814 -0.013823 0.004241 0.009583 1.870789 2.007258 0.154518 0.448951 1.547585 0.339196 2.057524 -0.000000 35 H 3.789109 13.956764 5.087120 0.113810 1.163497 0.92422467E+01 0.93767139E+02 1.826237 1.774739 -0.872012 2.465760 0.997639 3.500109 9.857714 0.472400 1.277976 -0.711441 -0.028116 0.011510 -0.008722 0.031608 -0.004285 -0.000708 -0.008724 0.008944 0.007615 -0.012299 0.003630 0.008669 1.855820 2.065302 -0.392380 0.042216 1.899301 0.096282 1.602857 -0.000001 36 H 5.310747 14.170868 5.390255 0.128802 1.171387 0.89528001E+01 0.89940945E+02 1.830638 1.744341 -0.777900 2.520080 0.999025 3.356218 9.348230 0.478379 1.274486 -0.713273 0.030788 0.022896 0.000673 0.038374 0.010290 -0.000864 -0.008641 -0.001641 -0.014360 -0.012573 -0.002691 0.015263 1.894971 1.980655 0.502590 0.123484 2.134758 0.249513 1.569501 -0.000000 37 H 1.703249 8.615703 1.224848 0.261456 0.599747 0.41714384E+01 0.36047074E+02 1.343213 1.330079 -1.302044 2.330020 0.996661 3.200587 9.431432 0.445679 1.590377 -0.648202 0.026346 0.014509 0.016643 0.034374 -0.000605 0.003128 0.008068 -0.008960 -0.029375 -0.013450 0.001108 0.012342 1.369768 1.562040 0.110856 0.010800 1.278023 0.050926 1.269242 0.000001 38 H 10.025100 8.033801 2.368142 0.089357 1.037472 0.83920650E+01 0.84442162E+02 1.764251 1.745266 -1.209973 2.283014 0.993080 4.012694 11.853874 0.447229 1.361086 -0.689293 -0.008309 -0.022913 0.026354 0.035897 0.001050 -0.009686 0.002513 -0.004903 0.007190 -0.011214 0.001455 0.009759 1.794664 1.639904 0.025143 -0.099173 1.842258 -0.347212 1.901830 0.000000 39 H 9.762062 10.253913 3.012880 0.066416 1.108753 0.87818174E+01 0.89017757E+02 1.814692 1.762405 -1.142225 2.309821 0.993165 4.033046 11.803658 0.455570 1.326351 -0.696526 -0.032785 0.019502 0.020277 0.043202 -0.003233 -0.006055 -0.005802 0.003299 -0.009676 -0.010906 0.004007 0.006899 1.864013 2.292019 -0.184658 -0.306698 1.526271 0.157391 1.773749 -0.000000 40 H 0.948718 11.824604 2.277356 0.154121 1.119618 0.83675677E+01 0.83192564E+02 1.812565 1.713613 -0.895594 2.463514 0.998813 3.403748 9.634143 0.468127 1.316005 -0.702989 0.002112 0.004297 0.011886 0.012814 0.003890 0.001251 -0.004436 -0.001125 -0.000823 -0.006454 0.000880 0.005574 1.854072 1.724614 0.344093 0.330905 1.929247 0.467540 1.908354 -0.000001 41 H 10.279754 11.505668 1.257162 0.157146 1.229099 0.96310367E+01 0.98896960E+02 1.919248 1.832881 -0.998105 2.419667 0.998035 3.421970 9.751722 0.456005 1.308057 -0.706074 -0.016845 0.002722 -0.002701 0.017275 -0.001619 0.002535 -0.001071 0.008825 -0.024443 -0.008609 -0.000582 0.009190 1.954023 2.316791 -0.285810 0.505821 1.643666 -0.195618 1.901614 -0.000000 42 H 1.209660 10.842034 1.083283 0.134966 1.135816 0.89161335E+01 0.91326297E+02 1.899986 1.819307 -1.361118 2.225951 0.994357 3.973033 11.944647 0.429556 1.392089 -0.683607 0.006508 -0.009808 -0.005489 0.012987 -0.002006 -0.002524 0.001481 -0.003064 -0.019192 -0.007189 0.000973 0.006216 1.944955 2.076049 -0.195121 -0.485705 1.638921 0.249642 2.119895 0.000000 43 H 2.004014 9.597385 3.334480 0.140756 0.895789 0.67636878E+01 0.64368791E+02 1.599426 1.569836 -0.963745 2.422781 0.997389 3.538785 10.107408 0.471040 1.366332 -0.689864 0.008031 0.002053 -0.010995 0.013769 -0.003409 -0.002420 -0.002133 0.010014 0.016857 -0.009379 0.002498 0.006881 1.622684 2.042131 -0.026077 -0.217832 1.333941 0.053425 1.491980 -0.000000 44 H 0.878505 8.865344 4.143864 0.148961 0.869599 0.65024392E+01 0.60965257E+02 1.542283 1.519539 -0.818013 2.496821 0.999417 3.355104 9.354779 0.490593 1.331616 -0.697857 -0.010782 -0.009860 0.005445 0.015592 0.003933 0.001189 -0.004398 0.001409 -0.001555 -0.006674 0.001464 0.005211 1.546558 1.352161 0.162059 -0.065973 1.787103 -0.263358 1.500409 -0.000000 45 H 1.114296 10.403164 4.342364 0.156929 0.915006 0.66062976E+01 0.62904972E+02 1.661594 1.579690 -1.170446 2.331716 0.996831 3.625805 10.578536 0.454111 1.416501 -0.679292 -0.005366 0.011903 0.009243 0.015997 -0.000732 0.005040 -0.000303 -0.000799 0.014278 -0.005383 -0.001939 0.007322 1.718263 1.408691 0.057583 0.074918 1.795928 0.549619 1.950170 -0.000001 46 H 0.368148 4.704078 4.987101 0.093225 1.231199 0.87245955E+01 0.87712682E+02 1.910927 1.734578 -1.039212 2.376670 0.997373 3.679943 10.497292 0.471103 1.293223 -0.705585 -0.031661 -0.025814 0.021730 0.046271 0.012292 0.003269 -0.005215 0.008536 -0.009660 -0.014694 0.000064 0.014630 2.037403 2.083339 0.373978 -0.444830 1.912522 -0.587887 2.116348 -0.000001 47 H 3.720572 6.670107 4.683967 0.101757 1.071704 0.74371246E+01 0.72562572E+02 1.800681 1.644288 -1.205258 2.304653 0.995232 3.757220 10.907556 0.460486 1.363270 -0.689440 0.040436 0.016464 0.016232 0.046579 0.013506 0.001837 0.000032 0.007399 -0.009487 -0.012550 -0.003152 0.015702 1.899546 2.402477 0.203613 0.547382 1.508451 -0.003374 1.787710 -0.000001 48 H 10.260891 5.277984 2.795916 0.133743 1.116990 0.83622742E+01 0.82303490E+02 1.732711 1.660114 -0.890465 2.468795 0.999293 3.280534 8.943026 0.503535 1.235898 -0.721257 -0.029815 -0.010072 -0.013567 0.034270 0.009960 0.004847 -0.004099 0.007904 0.015439 -0.015143 0.005837 0.009306 1.739788 2.089752 0.227811 0.197063 1.469815 -0.024676 1.659798 -0.000001 49 H 3.295101 7.159616 2.485088 0.127139 1.022690 0.74379016E+01 0.73217818E+02 1.795939 1.684393 -1.495585 2.173122 0.992270 3.944992 11.841419 0.434983 1.430433 -0.675193 0.021930 0.015441 -0.019549 0.033189 0.008889 0.004198 -0.003719 0.003317 0.022623 -0.014227 0.005097 0.009130 1.868448 2.004743 0.310922 -0.357795 1.634403 -0.389602 1.966197 -0.000000 50 H 0.295839 6.311194 0.757067 0.113480 1.160624 0.92160872E+01 0.93447279E+02 1.824534 1.773392 -0.878723 2.464105 0.997564 3.496098 9.847602 0.472054 1.279658 -0.711117 -0.028464 -0.014211 -0.005519 0.032290 0.001348 0.004008 0.000372 -0.005583 -0.032536 -0.011947 0.003333 0.008615 1.854033 2.061882 0.231882 0.318139 1.592571 0.080162 1.907646 -0.000001 51 H 1.817477 6.466664 0.420080 0.129607 1.161724 0.88588044E+01 0.88719374E+02 1.816361 1.731796 -0.765706 2.525627 0.999189 3.343810 9.284525 0.481740 1.269549 -0.714309 0.031260 -0.010983 -0.020484 0.038954 -0.005916 -0.008573 0.007229 -0.004005 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0.13322464E+05 8.910047 7.911079 -0.691354 1.800722 0.996907 29.929214 87.413453 0.568424 0.435689 -1.055305 -0.067393 0.128846 0.026408 0.147785 -0.014113 0.048173 0.058211 0.108886 0.203620 -0.114145 0.006518 0.107627 10.000303 10.497267 0.208484 2.609589 10.161569 -0.200264 9.342074 0.000000 170 N 9.053326 10.411160 7.978439 -0.201519 35.251687 0.48348715E+03 0.11467940E+05 8.970341 7.112596 -0.012289 2.036583 0.997957 27.043807 73.704631 0.658117 0.392376 -1.099432 -0.021543 -0.127821 0.036419 0.134643 -0.028104 -0.009682 0.018869 0.101222 0.001691 -0.062273 0.001255 0.061018 10.458376 11.295571 -0.422368 -2.346336 14.499002 0.194562 5.580557 -0.000002 171 N 4.434652 12.863144 6.664343 -0.334213 31.550391 0.53850434E+03 0.13316606E+05 8.906277 7.907557 -0.688707 1.801566 0.996748 29.922290 87.375216 0.568820 0.435438 -1.055503 -0.063385 -0.042792 -0.122309 0.144251 0.045805 -0.011475 -0.097134 0.045895 0.001693 -0.114683 0.009098 0.105585 9.996323 10.496927 2.153101 -1.486726 9.713427 0.452468 9.778614 0.000000 172 N 5.560161 10.587951 2.381991 -0.200139 35.280080 0.48385544E+03 0.11480704E+05 8.982962 7.121090 -0.019245 2.034273 0.998033 27.047919 73.767470 0.656817 0.393015 -1.098809 -0.020785 0.094368 0.093862 0.134712 0.004324 0.029782 -0.032016 0.082553 -0.063393 -0.063017 0.000027 0.062989 10.475287 11.312889 -1.824336 1.540551 7.654002 3.773291 12.458970 -0.000002 173 N 0.941382 8.223919 0.915559 -0.329934 31.427003 0.53581363E+03 0.13234982E+05 8.891446 7.895034 -0.695833 1.800345 0.996805 29.858713 87.172120 0.568422 0.436240 -1.054899 -0.064991 -0.085158 0.097834 0.145076 -0.035036 -0.036295 0.038684 -0.059609 -0.304360 -0.115704 0.006777 0.108927 9.978715 10.480316 -2.355933 -1.120391 9.354251 -0.255633 10.101579 0.000000 174 N 2.066892 5.652889 5.027109 -0.202099 35.374327 0.48544486E+03 0.11528346E+05 8.999784 7.133667 -0.026560 2.031464 0.997922 27.090444 73.925368 0.656088 0.393113 -1.098694 -0.018945 0.034874 -0.128615 0.134599 0.022825 -0.020203 0.011575 0.046057 -0.166472 -0.062952 0.000970 0.061983 10.496168 11.331173 2.248942 0.812157 8.006085 -3.979106 12.151248 -0.000002 175 N 2.688017 3.319062 7.579902 -0.335187 31.555560 0.53867481E+03 0.13322464E+05 8.910047 7.911079 -0.691354 1.800722 0.996907 29.929214 87.413451 0.568424 0.435688 -1.055305 -0.067393 -0.128846 -0.026408 0.147785 0.014113 -0.048173 0.058211 0.108886 0.203620 -0.114145 0.006518 0.107627 10.000303 10.497267 -0.208484 -2.609589 10.161569 -0.200264 9.342074 0.000000 176 N 3.813526 -1.527160 7.409100 -0.201519 35.251687 0.48348715E+03 0.11467940E+05 8.970341 7.112596 -0.012289 2.036583 0.997957 27.043807 73.704632 0.658117 0.392376 -1.099432 -0.021543 0.127821 -0.036419 0.134643 0.028104 0.009682 0.018869 0.101222 0.001691 -0.062273 0.001255 0.061018 10.458377 11.295571 0.422368 2.346336 14.499003 0.194562 5.580557 -0.000002 177 N 9.674452 -3.979144 8.723196 -0.334213 31.550388 0.53850430E+03 0.13316604E+05 8.906277 7.907557 -0.688707 1.801566 0.996748 29.922289 87.375215 0.568820 0.435438 -1.055503 -0.063385 0.042792 0.122309 0.144251 -0.045805 0.011475 -0.097134 0.045895 0.001693 -0.114683 0.009098 0.105585 9.996323 10.496927 -2.153101 1.486726 9.713427 0.452468 9.778614 0.000000 178 N 0.320361 -1.703951 13.005548 -0.200139 35.280078 0.48385541E+03 0.11480703E+05 8.982962 7.121090 -0.019245 2.034273 0.998033 27.047918 73.767468 0.656817 0.393015 -1.098809 -0.020785 -0.094368 -0.093862 0.134712 -0.004324 -0.029782 -0.032016 0.082553 -0.063393 -0.063017 0.000027 0.062989 10.475287 11.312889 1.824336 -1.540551 7.654002 3.773291 12.458970 -0.000002 179 N 6.181182 0.660081 14.471980 -0.329934 31.427003 0.53581362E+03 0.13234981E+05 8.891446 7.895034 -0.695833 1.800345 0.996805 29.858713 87.172120 0.568422 0.436240 -1.054899 -0.064991 0.085158 -0.097834 0.145076 0.035036 0.036296 0.038684 -0.059609 -0.304360 -0.115704 0.006777 0.108927 9.978715 10.480316 2.355933 1.120391 9.354251 -0.255633 10.101579 0.000000 180 N 7.306692 3.231111 10.360430 -0.202099 35.374327 0.48544486E+03 0.11528346E+05 8.999784 7.133667 -0.026560 2.031464 0.997922 27.090444 73.925368 0.656088 0.393113 -1.098694 -0.018945 -0.034874 0.128615 0.134599 -0.022826 0.020203 0.011575 0.046057 -0.166472 -0.062952 0.000970 0.061983 10.496168 11.331173 -2.248942 -0.812157 8.006085 -3.979106 12.151248 -0.000002 181 O 5.670512 4.095524 7.933815 -0.549743 39.252915 0.58202578E+03 0.14238102E+05 9.149349 7.460638 0.331208 2.171796 0.993420 27.296205 71.820910 0.698160 0.358625 -1.141994 0.001485 0.004685 -0.018658 0.019295 -0.038153 0.011753 -0.011028 -0.054898 0.082146 -0.061035 0.015115 0.045920 11.018507 10.641328 -0.330124 1.614747 12.824035 -5.495334 9.590160 -0.000001 182 O 4.530331 5.449446 6.585867 -0.562506 47.010059 0.62379695E+03 0.15595081E+05 10.498449 7.824950 -0.000962 2.049678 0.994972 28.220620 76.149832 0.665596 0.368088 -1.129606 -0.001575 -0.020034 0.014181 0.024595 -0.045461 0.017702 0.021352 0.082478 0.036064 -0.075564 0.018743 0.056822 13.222086 22.908585 -1.609516 4.623173 8.069820 -2.322235 8.687853 -0.000001 183 O 2.177346 -4.060876 7.873804 -0.549061 39.260195 0.58210552E+03 0.14241191E+05 9.151724 7.462224 0.328615 2.170960 0.993538 27.296907 71.836350 0.697904 0.358729 -1.141859 0.002773 -0.020328 0.004442 0.020992 0.027408 0.025893 0.000533 -0.076571 0.023123 -0.059901 0.014422 0.045479 11.021580 10.646894 1.565499 -0.521463 15.158523 4.149560 7.259322 -0.000001 184 O 1.037166 11.862805 7.375247 -0.557431 46.942680 0.62268201E+03 0.15561209E+05 10.491346 7.819870 0.005749 2.051879 0.995058 28.195020 76.081464 0.665526 0.368268 -1.129398 0.002060 0.025078 0.010243 0.027168 0.040745 0.030498 -0.036229 0.059436 -0.049769 -0.077529 0.016758 0.060772 13.212986 22.889462 4.807006 -0.916390 10.539209 0.893647 6.210286 -0.000001 185 O 9.163677 -0.034648 14.967459 -0.548636 39.325831 0.58318752E+03 0.14275670E+05 9.166113 7.472403 0.326451 2.169758 0.993386 27.313415 71.922708 0.696906 0.359041 -1.141501 0.002655 0.014224 0.015306 0.021063 0.009334 -0.038084 0.011417 -0.056538 0.085497 -0.061373 0.014839 0.046534 11.041021 10.667101 -1.236988 -1.099616 5.648729 1.349221 16.807232 -0.000001 186 O 8.023496 9.339749 1.426425 -0.562878 47.112923 0.62527332E+03 0.15642326E+05 10.515188 7.835414 -0.002800 2.048306 0.995029 28.254464 76.283783 0.664951 0.368201 -1.129440 -0.001924 -0.002155 -0.024082 0.024255 0.007992 -0.047192 0.014895 0.018038 -0.151560 -0.074688 0.019326 0.055362 13.246156 22.951780 -3.206100 -3.713391 6.532465 1.431712 10.254222 -0.000001 187 O 0.430712 4.788476 7.453724 -0.549743 39.252915 0.58202578E+03 0.14238102E+05 9.149349 7.460638 0.331208 2.171796 0.993420 27.296205 71.820909 0.698160 0.358625 -1.141994 0.001485 -0.004685 0.018658 0.019295 0.038153 -0.011753 -0.011028 -0.054898 0.082146 -0.061035 0.015115 0.045920 11.018507 10.641328 0.330124 -1.614747 12.824034 -5.495334 9.590160 -0.000001 188 O 9.770131 3.434554 8.801672 -0.562506 47.010060 0.62379698E+03 0.15595082E+05 10.498448 7.824949 -0.000962 2.049678 0.994972 28.220621 76.149833 0.665596 0.368088 -1.129606 -0.001575 0.020034 -0.014181 0.024595 0.045461 -0.017702 0.021352 0.082478 0.036064 -0.075564 0.018743 0.056822 13.222085 22.908584 1.609516 -4.623173 8.069819 -2.322235 8.687852 -0.000001 189 O 7.417146 12.944876 7.513735 -0.549061 39.260196 0.58210553E+03 0.14241192E+05 9.151725 7.462224 0.328614 2.170960 0.993538 27.296907 71.836352 0.697903 0.358729 -1.141859 0.002773 0.020328 -0.004442 0.020992 -0.027408 -0.025893 0.000533 -0.076571 0.023123 -0.059901 0.014422 0.045479 11.021580 10.646895 -1.565499 0.521464 15.158524 4.149560 7.259322 -0.000001 190 O 6.276966 -2.978805 8.012292 -0.557431 46.942682 0.62268204E+03 0.15561210E+05 10.491346 7.819870 0.005749 2.051879 0.995058 28.195021 76.081466 0.665526 0.368268 -1.129398 0.002060 -0.025078 -0.010243 0.027168 -0.040745 -0.030498 -0.036229 0.059436 -0.049769 -0.077529 0.016758 0.060772 13.212986 22.889462 -4.807006 0.916390 10.539209 0.893647 6.210286 -0.000001 191 O 3.923877 8.918648 0.420080 -0.548636 39.325831 0.58318751E+03 0.14275670E+05 9.166113 7.472403 0.326451 2.169758 0.993386 27.313415 71.922707 0.696906 0.359041 -1.141501 0.002655 -0.014224 -0.015306 0.021063 -0.009334 0.038084 0.011417 -0.056538 0.085497 -0.061373 0.014839 0.046534 11.041020 10.667100 1.236988 1.099616 5.648729 1.349221 16.807231 -0.000001 192 O 2.783696 -0.455749 13.961114 -0.562878 47.112924 0.62527332E+03 0.15642326E+05 10.515188 7.835414 -0.002800 2.048306 0.995029 28.254464 76.283784 0.664951 0.368201 -1.129440 -0.001924 0.002155 0.024082 0.024255 -0.007992 0.047192 0.014895 0.018038 -0.151560 -0.074688 0.019326 0.055362 13.246156 22.951781 3.206100 3.713391 6.532465 1.431712 10.254223 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000164 The total net atomic charge of the unit cell is -0.000002 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= 202672 The rms potential error without charges in kcal/mol is= 4.12323 The rms potential error with partial charges in kcal/mol is= 0.56310 The RRMSE value at monopole order= 0.13657 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56251 The RRMSE value at monopole order with cloud penetration is= 0.13642 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20766 The RRMSE value at dipole order= 0.05036 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20754 The RRMSE value at dipole order with cloud penetration= 0.05034 ****************************************************** 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.