140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.396000 0.000000 0.000000 }, { 2.698007 18.520412 0.000000 }, { 2.697910 -0.000000 18.520426 }] Zn 7.428852 17.451969 9.050006 0.828395 Zn 2.032843 1.068443 9.470420 0.826141 Zn 6.061109 9.049999 1.068443 0.821953 Zn 6.061030 9.470413 17.451983 0.822678 H 6.748229 15.657156 3.081799 0.128927 H 4.977268 16.766529 1.720548 0.119240 H 0.927007 0.785265 5.441301 0.130059 H 3.160970 12.056788 2.389135 0.138982 H 6.103935 12.362375 5.128306 0.126547 H 3.501434 15.123768 7.430395 0.110984 H 5.202267 0.974174 3.415167 0.103860 H 5.431048 18.292611 6.817369 0.160743 H 7.403301 13.801411 3.415167 0.128913 H 5.006384 14.177375 6.117297 0.144363 H 3.210619 18.237050 1.546456 0.100000 H 6.748164 2.863256 15.438627 0.138520 H 4.977189 1.753883 16.799878 0.129320 H 6.322976 17.735147 13.079125 0.140089 H 8.556901 6.463624 16.131291 0.141598 H 6.103892 6.158037 13.392120 0.126525 H 3.501412 3.396644 11.090031 0.115642 H 5.202217 17.546238 15.105259 0.111551 H 5.431017 0.227801 11.703057 0.164568 H 7.403240 4.719001 15.105259 0.129740 H 5.006350 4.343037 12.403129 0.144810 H 3.210538 0.283362 16.973970 0.110939 H 1.345750 3.081797 2.863258 0.134387 H 3.116722 1.720546 1.753884 0.123079 H 7.166883 5.441297 17.735160 0.135174 H 4.932993 2.389133 6.463629 0.142186 H 1.990017 5.128302 6.158042 0.127275 H 4.592522 7.430389 3.396646 0.116555 H 8.287632 3.415164 17.546252 0.108143 H 2.662927 6.817364 0.227801 0.163086 H 6.086666 3.415164 4.719005 0.131730 H 3.087572 6.117292 4.343040 0.143591 H 4.883379 1.546454 0.283363 0.105107 H 6.741692 15.438615 15.657168 0.137343 H 8.512654 16.799866 16.766542 0.128244 H 7.166968 13.079115 0.785266 0.139268 H 4.932971 16.131279 12.056797 0.139606 H 7.385990 13.392110 12.362384 0.126414 H 4.592466 11.090023 15.123780 0.117237 H 2.891717 15.105248 0.974174 0.114465 H 8.058842 11.703048 18.292625 0.165431 H 6.086627 15.105248 13.801421 0.129450 H 8.483527 12.403120 14.177386 0.144674 H 10.279298 16.973958 18.237063 0.111565 C 3.382734 14.136260 4.890504 0.147706 C 6.466554 16.172209 3.829839 -0.296348 C 5.431603 10.838701 3.045684 0.518875 C 7.073598 16.028491 5.052187 0.096030 C 5.415954 17.100452 3.712419 0.120231 C 4.711782 17.268803 2.481737 -0.177769 C 1.207602 0.264842 4.696039 -0.168980 C 6.691016 16.840240 6.153597 0.157102 C 5.004773 17.893496 4.835498 0.126759 C 3.523038 12.460904 3.168845 -0.028059 C 4.709615 11.993448 3.677045 -0.069868 C 5.268636 12.651664 4.781974 -0.081951 C 8.263407 15.544737 6.862003 -0.021198 C 0.544979 0.381891 3.493693 -0.104737 C 5.674950 17.760334 6.068403 -0.289004 C 2.839902 13.510641 3.767425 -0.178936 C 4.611940 13.727700 5.378702 -0.172000 C 3.662261 18.140929 2.376726 -0.124531 C 3.382688 4.384152 13.629922 0.137293 C 6.466496 2.348203 14.690587 -0.305371 C 5.431541 7.681711 15.474742 0.516859 C 7.073552 2.491921 13.468239 0.094654 C 5.415894 1.419960 14.808007 0.130462 C 4.711710 1.251609 16.038689 -0.187229 C 6.603565 18.255570 13.824387 -0.179479 C 6.690981 1.680172 12.366829 0.170038 C 5.004724 0.626916 13.684928 0.137762 C 3.522976 6.059508 15.351581 -0.017380 C 4.709559 6.526964 14.843381 -0.074833 C 5.268590 5.868748 13.738452 -0.079566 C 2.867379 2.975675 11.658423 -0.035607 C 5.940930 18.138521 15.026733 -0.097280 C 5.674913 0.760078 12.452023 -0.297967 C 8.235845 5.009771 14.753001 -0.184731 C 4.611899 4.792712 13.141724 -0.173996 C 3.662187 0.379483 16.143700 -0.118604 C 4.711228 4.890500 4.384155 0.139607 C 1.627424 3.829836 2.348205 -0.309955 C 2.662350 3.045682 7.681717 0.517907 C 6.416373 5.052183 2.491923 0.099623 C 2.678029 3.712417 1.419961 0.137022 C 3.382208 2.481735 1.251610 -0.191038 C 6.886288 4.696036 18.255584 -0.182303 C 1.402954 6.153592 1.680173 0.163494 C 3.089209 4.835494 0.626916 0.139307 C 4.570923 3.168842 6.059513 -0.025746 C 3.384341 3.677043 6.526969 -0.071247 C 2.825319 4.781970 5.868753 -0.084295 C 5.226554 6.861998 2.975677 -0.026887 C 7.548917 3.493691 18.138535 -0.100605 C 2.419025 6.068398 0.760078 -0.295038 C 5.254062 3.767422 5.009775 -0.182473 C 3.482018 5.378698 4.792716 -0.170975 C 4.431734 2.376724 0.379484 -0.112565 C 4.711184 13.629912 14.136271 0.136214 C 7.023361 14.690576 16.172221 -0.306742 C 8.058340 15.474730 10.838709 0.517861 C 6.416311 13.468229 16.028503 0.096094 C 8.073957 14.807995 17.100465 0.132013 C 8.778135 16.038677 17.268816 -0.187768 C 6.886379 13.824376 0.264842 -0.175137 C 6.798883 12.366820 16.840253 0.169749 C 8.485128 13.684918 17.893510 0.135168 C 4.570897 15.351570 12.460913 -0.022848 C 8.780319 14.843369 11.993457 -0.078471 C 8.221289 13.738442 12.651673 -0.080640 C 5.226494 11.658414 15.544749 -0.029950 C 7.549008 15.026721 0.381891 -0.096595 C 7.814945 12.452014 17.760348 -0.292522 C 5.254025 14.752990 13.510651 -0.187436 C 8.877977 13.141714 13.727710 -0.173441 C 9.827653 16.143688 18.140942 -0.116744 N 7.472891 16.504465 7.259822 -0.187443 N 8.091820 15.200628 5.548164 0.114683 N 2.076866 2.015947 11.260604 -0.183905 N 2.695780 3.319784 12.972262 0.127464 N 6.017073 7.259816 2.015948 -0.180435 N 5.398144 5.548160 3.319786 0.126657 N 6.017004 11.260596 16.504478 -0.178426 N 5.398089 12.972252 15.200640 0.126103 O 5.663062 17.882939 9.650994 -0.863137 O 4.913592 10.351799 1.995020 -0.342916 O 6.495152 10.456069 3.557218 -0.418736 O 5.663059 0.637473 8.869432 -0.863487 O 4.913520 8.168613 16.525406 -0.337991 O 6.495096 8.064343 14.963208 -0.417394 O 2.430899 9.650987 0.637473 -0.847620 O 3.180363 1.995019 8.168619 -0.345059 O 6.994797 3.557216 8.064349 -0.418752 O 7.826814 8.869425 17.882953 -0.941172 O 8.576358 16.525393 10.351807 -0.349028 O 6.994790 14.963196 10.456077 -0.419487 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 7.428852 17.451969 9.050006 0.828395 104.071108 0.21403547E+04 0.71095301E+05 18.550077 15.506330 0.043295 1.845010 0.998997 50.238960 144.448907 0.437711 0.421273 -1.118726 -0.003918 0.065150 0.030763 0.072155 -0.017739 0.022453 -0.050063 0.017710 -0.111204 -0.069921 0.007260 0.062662 22.543471 19.069052 -1.159953 1.978934 16.043223 1.767104 32.518137 -0.003129 2 Zn 2.032843 1.068443 9.470420 0.826141 104.308870 0.21460563E+04 0.71338614E+05 18.586511 15.534159 0.040017 1.843666 0.999019 50.309957 144.750822 0.436975 0.421663 -1.118365 -0.003393 -0.063721 -0.032156 0.071456 0.020183 -0.021083 -0.044970 0.012498 -0.104975 -0.063145 0.002572 0.060573 22.591091 19.093391 1.145557 -1.971989 16.079009 1.793121 32.600872 -0.002683 3 Zn 6.061109 9.049999 1.068443 0.821953 103.827423 0.21340162E+04 0.70838566E+05 18.516881 15.478252 0.052651 1.847682 0.998928 50.262475 144.511691 0.438285 0.420995 -1.118810 0.004581 0.030187 -0.067676 0.074245 -0.024284 -0.025921 0.047679 0.060014 0.036004 -0.066021 -0.002688 0.068708 22.488405 19.050377 -1.946047 -1.095543 32.365842 -1.778474 16.048995 0.002570 4 Zn 6.061030 9.470413 17.451983 0.822678 103.948725 0.21331571E+04 0.70815898E+05 18.554712 15.493164 0.049813 1.847173 0.998936 50.253836 144.579359 0.437230 0.421977 -1.117954 -0.000017 -0.035918 0.066252 0.075362 0.018402 0.019351 0.041055 0.058762 0.035476 -0.059579 0.003248 0.056331 22.557684 19.208637 1.902676 1.192827 32.447450 -1.804108 16.016964 0.005976 5 H 6.748229 15.657156 3.081799 0.128927 1.016747 0.77223579E+01 0.76938587E+02 1.805404 1.727781 -1.549761 2.140825 0.991156 4.108634 12.515133 0.424085 1.449635 -0.671161 0.006752 -0.017121 -0.029615 0.034868 -0.013915 0.011581 0.005461 0.004844 0.010771 -0.021501 0.005615 0.015887 1.839861 1.641492 -0.267646 -0.155415 1.828171 0.357226 2.049918 -0.007318 6 H 4.977268 16.766529 1.720548 0.119240 0.989073 0.73396105E+01 0.71633322E+02 1.727980 1.652128 -1.233808 2.290914 0.994203 3.805099 11.179288 0.450006 1.394587 -0.683067 0.007306 -0.021188 -0.030362 0.037738 -0.016243 0.012310 0.005245 -0.002048 0.017486 -0.024493 0.007836 0.016657 1.753511 1.581249 -0.155873 -0.129718 1.636683 0.395632 2.042602 -0.005649 7 H 0.927007 0.785265 5.441301 0.130059 0.890532 0.64738597E+01 0.61298735E+02 1.623432 1.561941 -1.075342 2.378353 0.995587 3.628794 10.538542 0.457742 1.413179 -0.680067 -0.012795 0.020241 0.034403 0.041916 -0.014633 0.007192 0.008766 0.001892 0.017590 -0.022165 0.010131 0.012034 1.644287 1.493617 -0.219330 -0.149807 1.652961 0.311048 1.786282 -0.004271 8 H 3.160970 12.056788 2.389135 0.138982 0.938482 0.67662365E+01 0.65112117E+02 1.709656 1.617574 -1.395186 2.232729 0.992941 3.788193 11.278444 0.438913 1.450149 -0.672229 -0.017084 -0.024627 -0.034770 0.045905 -0.005624 0.009484 0.004608 0.007783 0.012098 -0.013523 0.001018 0.012505 1.747493 1.621365 0.043263 0.261075 1.688213 0.345098 1.932901 -0.004426 9 H 6.103935 12.362375 5.128306 0.126547 1.388178 0.11024538E+02 0.11706682E+03 2.055095 1.944971 -1.273076 2.275138 0.995252 3.693552 10.694911 0.448266 1.286759 -0.709154 0.039969 -0.016681 0.021709 0.048446 -0.009005 0.021045 0.008732 0.012569 0.010431 -0.025856 0.000790 0.025067 2.078366 2.644579 -0.325017 0.279604 1.858857 -0.002616 1.731663 -0.010331 10 H 3.501434 15.123768 7.430395 0.110984 1.380129 0.10579553E+02 0.11163406E+03 2.071873 1.922913 -1.190774 2.311369 0.994998 3.783199 11.062893 0.442888 1.310639 -0.703096 0.043509 -0.018328 0.050711 0.069286 -0.030091 0.019103 0.007211 0.010994 0.057234 -0.045164 0.012798 0.032366 2.142268 2.229309 -0.389190 0.509539 1.754520 -0.202453 2.442974 -0.000881 11 H 5.202267 0.974174 3.415167 0.103860 1.057255 0.78371020E+01 0.77561808E+02 1.789017 1.693143 -1.206253 2.295787 0.993985 3.869543 11.356304 0.451181 1.371712 -0.687589 -0.034691 0.021689 -0.001910 0.040957 -0.014118 0.005905 0.005279 0.013442 0.024867 -0.021723 0.008660 0.013063 1.851621 2.116585 -0.514216 0.140925 1.927082 -0.111893 1.511196 -0.003697 12 H 5.431048 18.292611 6.817369 0.160743 0.925788 0.66427507E+01 0.64054799E+02 1.733772 1.631607 -1.616623 2.132224 0.991340 3.925192 11.955259 0.422657 1.502846 -0.661840 -0.009041 0.021007 0.028813 0.036786 -0.015240 0.008741 0.003525 0.006637 0.007218 -0.019919 0.003726 0.016194 1.799694 1.536350 -0.158589 -0.118054 1.702743 0.422860 2.159990 -0.002007 13 H 7.403301 13.801411 3.415167 0.128913 1.008268 0.74854296E+01 0.73900610E+02 1.787642 1.694557 -1.540025 2.148894 0.991071 4.025948 12.154333 0.431269 1.438556 -0.673348 -0.034584 0.007802 -0.018195 0.039850 -0.006969 0.013547 0.012145 -0.000663 0.001207 -0.021969 0.006758 0.015211 1.840795 2.245594 -0.346603 0.229059 1.712938 -0.017795 1.563852 -0.013883 14 H 5.006384 14.177375 6.117297 0.144363 1.139709 0.87065873E+01 0.88214110E+02 1.883638 1.790705 -1.255345 2.306852 0.993670 3.622358 10.657729 0.437708 1.381120 -0.688355 0.024033 0.016658 0.036650 0.046886 -0.009792 0.016897 0.011809 0.016481 0.018113 -0.026548 0.003920 0.022627 1.919216 1.851482 0.135926 0.263888 1.814216 0.470350 2.091950 -0.010329 15 H 3.210619 18.237050 1.546456 0.100000 1.016448 0.72710353E+01 0.70354751E+02 1.721059 1.613459 -0.982961 2.396061 0.997019 3.719548 10.660129 0.471474 1.342613 -0.693925 -0.019276 0.002009 -0.035059 0.040060 -0.020142 0.005433 0.007425 0.007654 0.031818 -0.027991 0.012678 0.015313 1.785561 1.703879 -0.089350 0.473884 1.504174 -0.085647 2.148629 -0.002245 16 H 6.748164 2.863256 15.438627 0.138520 0.986655 0.74468188E+01 0.73593991E+02 1.778230 1.703801 -1.553664 2.145387 0.991333 4.044643 12.309361 0.423971 1.461834 -0.669106 0.007012 0.017772 0.029541 0.035181 0.014321 -0.012637 0.004883 0.006231 0.013232 -0.022285 0.004782 0.017503 1.811381 1.619081 0.260988 0.150852 1.800579 0.346536 2.014483 -0.010193 17 H 4.977189 1.753883 16.799878 0.129320 0.967084 0.71482192E+01 0.69388070E+02 1.711110 1.637630 -1.253636 2.287536 0.994095 3.765778 11.076516 0.448491 1.406906 -0.680761 0.006894 0.021944 0.031085 0.038670 0.018675 -0.014029 0.005064 -0.001600 0.019194 -0.027514 0.007856 0.019657 1.735809 1.568135 0.152812 0.126243 1.621164 0.387224 2.018128 -0.010055 18 H 6.322976 17.735147 13.079125 0.140089 0.869894 0.62990033E+01 0.59327858E+02 1.608894 1.549303 -1.102575 2.371787 0.995392 3.596123 10.468763 0.455079 1.429000 -0.677129 -0.013002 -0.020602 -0.034549 0.042275 0.015627 -0.009018 0.008615 0.002412 0.020933 -0.024144 0.011352 0.012792 1.629124 1.481799 0.215752 0.146475 1.637810 0.304776 1.767762 -0.007971 19 H 8.556901 6.463624 16.131291 0.141598 0.931748 0.67040750E+01 0.64375750E+02 1.702762 1.611115 -1.393733 2.234349 0.993108 3.773493 11.228624 0.439316 1.451930 -0.671913 -0.017116 0.025218 0.035312 0.046646 0.005671 -0.009132 0.004076 0.008103 0.011047 -0.013002 0.000847 0.012154 1.740384 1.614824 -0.043567 -0.260181 1.681200 0.343269 1.925129 -0.006487 20 H 6.103892 6.158037 13.392120 0.126525 1.412529 0.11277544E+02 0.12057069E+03 2.088979 1.974942 -1.292282 2.266160 0.995036 3.729139 10.874765 0.441726 1.296957 -0.706958 0.040408 0.017349 -0.021515 0.048956 0.008884 -0.021552 0.008909 0.012472 0.009342 -0.026246 0.000782 0.025464 2.113677 2.695090 0.334357 -0.286129 1.888844 -0.001890 1.757096 -0.008553 21 H 3.501412 3.396644 11.090031 0.115642 1.374308 0.10543155E+02 0.11120312E+03 2.067644 1.920732 -1.190132 2.310244 0.995196 3.789313 11.094378 0.442553 1.312182 -0.702580 0.044051 0.018337 -0.051358 0.070102 0.032382 -0.019527 0.008692 0.010356 0.061418 -0.048515 0.015241 0.033274 2.137370 2.223325 0.386496 -0.503249 1.752478 -0.198720 2.436307 -0.002421 22 H 5.202217 17.546238 15.105259 0.111551 1.064655 0.79222198E+01 0.78798831E+02 1.811922 1.713294 -1.290482 2.259718 0.993018 3.920108 11.621360 0.443185 1.389466 -0.683794 -0.035630 -0.022985 0.000840 0.042409 0.014800 -0.007175 0.005619 0.015036 0.031978 -0.024050 0.008854 0.015196 1.876682 2.147222 0.525135 -0.144163 1.953738 -0.114399 1.529085 -0.009664 23 H 5.431017 0.227801 11.703057 0.164568 0.919533 0.65922460E+01 0.63454120E+02 1.726593 1.625990 -1.613168 2.134634 0.991414 3.911428 11.907277 0.423103 1.503951 -0.661640 -0.009537 -0.021586 -0.029787 0.038003 0.016777 -0.009694 0.003257 0.006839 0.005729 -0.021402 0.003156 0.018246 1.791583 1.531421 0.156990 0.116076 1.695580 0.418024 2.147748 -0.002931 24 H 7.403240 4.719001 15.105259 0.129740 1.006839 0.74739125E+01 0.73753740E+02 1.785443 1.692856 -1.534208 2.151291 0.991109 4.022489 12.138597 0.431665 1.437883 -0.673470 -0.034486 -0.007677 0.017864 0.039590 0.007241 -0.014211 0.012852 -0.001039 0.001698 -0.023073 0.006973 0.016100 1.838485 2.242165 0.345003 -0.228173 1.710486 -0.017637 1.562805 -0.012717 25 H 5.006350 4.343037 12.403129 0.144810 1.152704 0.88446221E+01 0.90071675E+02 1.906218 1.811268 -1.294020 2.289577 0.993141 3.658411 10.832894 0.432394 1.390969 -0.686325 0.023576 -0.015806 -0.036604 0.046320 0.010355 -0.017268 0.012476 0.017314 0.018321 -0.027722 0.004502 0.023220 1.942795 1.874337 -0.137520 -0.267758 1.836755 0.478886 2.117292 -0.011127 26 H 3.210538 0.283362 16.973970 0.110939 1.002036 0.71597604E+01 0.69186227E+02 1.722225 1.614601 -1.037652 2.377546 0.996556 3.716148 10.731619 0.464218 1.365410 -0.689265 -0.019078 -0.000682 0.037817 0.042363 0.022702 -0.005344 0.008020 0.007598 0.032069 -0.030584 0.012679 0.017905 1.786891 1.705428 0.089560 -0.474072 1.505649 -0.085485 2.149595 -0.008224 27 H 1.345750 3.081797 2.863258 0.134387 0.991451 0.74853797E+01 0.74009096E+02 1.778417 1.703836 -1.530286 2.153811 0.991573 4.043140 12.274238 0.425953 1.454364 -0.670521 -0.006992 -0.029769 0.017018 0.034995 -0.011711 -0.014025 -0.004845 -0.003271 -0.014810 -0.021453 0.004973 0.016480 1.811528 1.618726 0.151065 -0.260840 2.015331 -0.347104 1.800527 -0.006885 28 H 3.116722 1.720546 1.753884 0.123079 0.973230 0.71940659E+01 0.69854719E+02 1.709990 1.636315 -1.221202 2.299808 0.994531 3.762419 11.021848 0.451954 1.395696 -0.683003 -0.007425 -0.030728 0.022328 0.038703 -0.013097 -0.016662 -0.005200 -0.010261 -0.008021 -0.025366 0.007653 0.017714 1.734688 1.566374 0.126925 -0.152859 2.017638 -0.387837 1.620053 -0.005276 29 H 7.166883 5.441297 17.735160 0.135174 0.881587 0.64026970E+01 0.60528641E+02 1.620221 1.559431 -1.103497 2.367992 0.995358 3.624293 10.557515 0.454891 1.424298 -0.677939 0.012709 0.034207 -0.019981 0.041604 -0.008181 -0.014747 -0.008587 -0.006426 -0.010966 -0.022431 0.010149 0.012282 1.640905 1.491434 0.148585 -0.218391 1.781773 -0.308864 1.649508 -0.004098 30 H 4.932993 2.389133 6.463629 0.142186 0.926655 0.66565605E+01 0.63777909E+02 1.694387 1.603853 -1.374586 2.244114 0.993261 3.749935 11.130174 0.441139 1.449140 -0.672532 0.017339 -0.035288 0.024089 0.046110 -0.009496 -0.005718 -0.005116 -0.001785 -0.017031 -0.013878 0.001502 0.012376 1.731542 1.607155 -0.257709 0.042863 1.914602 -0.339974 1.672869 -0.005633 31 H 1.990017 5.128302 6.158042 0.127275 1.402344 0.11176898E+02 0.11920228E+03 2.076877 1.964474 -1.288209 2.268593 0.995146 3.717417 10.819935 0.443548 1.294799 -0.707399 -0.039778 0.021655 0.017073 0.048402 -0.021419 -0.009374 -0.009480 0.001187 -0.023340 -0.026855 0.001537 0.025318 2.100900 2.675925 -0.283285 -0.330458 1.748315 0.001788 1.878461 -0.010030 32 H 4.592522 7.430389 3.396646 0.116555 1.379014 0.10585500E+02 0.11179631E+03 2.075702 1.927189 -1.208147 2.304157 0.994836 3.789995 11.114893 0.440780 1.315735 -0.701888 -0.044124 0.051759 0.018119 0.070386 -0.019037 -0.031141 -0.008668 -0.024910 -0.047037 -0.047150 0.014662 0.032488 2.146056 2.232704 -0.507965 -0.389331 2.447143 0.200911 1.758321 -0.005588 33 H 8.287632 3.415164 17.546252 0.108143 1.063020 0.78978051E+01 0.78381006E+02 1.800093 1.703064 -1.237700 2.281347 0.993659 3.895577 11.480946 0.448141 1.377168 -0.686315 0.035023 -0.001148 -0.021997 0.041374 -0.006228 -0.014130 -0.005903 -0.007416 -0.035843 -0.022785 0.009219 0.013566 1.863645 2.131165 -0.142755 -0.519104 1.520141 0.113281 1.939630 -0.006635 34 H 2.662927 6.817364 0.227801 0.163086 0.917937 0.65761182E+01 0.63264807E+02 1.725664 1.624846 -1.617515 2.133457 0.991395 3.908197 11.897111 0.422890 1.505518 -0.661419 0.009322 0.029756 -0.021841 0.038070 -0.009285 -0.015208 -0.003310 -0.000809 -0.013898 -0.020121 0.003651 0.016470 1.790803 1.530355 0.116744 -0.157207 2.147378 -0.418558 1.694678 -0.002145 35 H 6.086666 3.415164 4.719005 0.131730 1.000553 0.74173228E+01 0.73086211E+02 1.781468 1.689205 -1.546511 2.147969 0.991008 4.010283 12.108891 0.430892 1.442610 -0.672643 0.034092 -0.018570 -0.008031 0.039644 -0.013628 -0.006861 -0.012613 -0.000859 0.000830 -0.022289 0.006728 0.015562 1.834158 2.236391 -0.227581 -0.343698 1.559541 0.017671 1.706543 -0.013079 36 H 3.087572 6.117292 4.343040 0.143591 1.148075 0.87894802E+01 0.89279276E+02 1.893064 1.799285 -1.260653 2.302535 0.993724 3.643492 10.738998 0.436567 1.381237 -0.688232 -0.024119 0.036648 -0.016704 0.046945 -0.017322 -0.009997 -0.012313 -0.000893 -0.035426 -0.027404 0.004051 0.023353 1.929092 1.860902 -0.265103 0.136423 2.102355 -0.474100 1.824021 -0.011466 37 H 4.883379 1.546454 0.283363 0.105107 1.008886 0.72087426E+01 0.69683958E+02 1.720873 1.612945 -0.999125 2.392008 0.996926 3.714355 10.680968 0.468190 1.353352 -0.691731 0.019344 -0.036580 -0.001011 0.041392 -0.005554 -0.021327 -0.007927 -0.012283 -0.027903 -0.029393 0.012923 0.016470 1.785544 1.703604 -0.474646 -0.089383 2.149461 0.085722 1.503567 -0.006385 38 H 6.741692 15.438615 15.657168 0.137343 0.995323 0.75290896E+01 0.74604632E+02 1.786972 1.711717 -1.554155 2.142898 0.991294 4.068609 12.394891 0.423575 1.459327 -0.669457 -0.006618 0.029042 -0.018082 0.034845 0.012810 0.014381 -0.005210 -0.003446 -0.015978 -0.022601 0.005040 0.017561 1.820649 1.626919 -0.151844 0.263239 2.025300 -0.348960 1.809728 -0.010371 39 H 8.512654 16.799866 16.766542 0.128244 0.972169 0.71935716E+01 0.69916995E+02 1.714309 1.640534 -1.242023 2.290886 0.994244 3.776238 11.103018 0.449170 1.402998 -0.681447 -0.007281 0.030979 -0.021681 0.038507 0.013618 0.018751 -0.005062 -0.010684 -0.006683 -0.027402 0.008063 0.019339 1.739223 1.570956 -0.126442 0.153067 2.022656 -0.388319 1.624055 -0.009855 40 H 7.166968 13.079115 0.785266 0.139268 0.872222 0.63171842E+01 0.59534354E+02 1.610919 1.550812 -1.102664 2.371340 0.995410 3.598992 10.475833 0.455235 1.427664 -0.677374 0.012958 -0.034803 0.020808 0.042569 0.009057 0.015758 -0.008652 -0.008986 -0.013857 -0.024243 0.011354 0.012889 1.631354 1.483308 -0.147462 0.216421 1.770662 -0.306092 1.640091 -0.008262 41 H 4.932971 16.131279 12.056797 0.139606 0.937687 0.67591375E+01 0.65028318E+02 1.708786 1.616801 -1.395278 2.232889 0.992912 3.786925 11.274223 0.438977 1.450284 -0.672197 0.017269 0.035110 -0.025355 0.046624 0.009856 0.005864 -0.004852 -0.001471 -0.017884 -0.014049 0.001172 0.012876 1.746534 1.620630 0.260717 -0.043113 1.931690 -0.344745 1.687282 -0.005887 42 H 7.385990 13.392110 12.362384 0.126414 1.407654 0.11228484E+02 0.11989481E+03 2.082502 1.969324 -1.288315 2.268032 0.995024 3.724167 10.847331 0.442876 1.295222 -0.707316 -0.040584 -0.021634 -0.017353 0.049155 0.021777 0.009184 -0.009431 0.001989 -0.023337 -0.026949 0.001259 0.025690 2.106883 2.685350 0.284765 0.332131 1.752461 0.002072 1.882840 -0.008473 43 H 4.592466 11.090023 15.123780 0.117237 1.374561 0.10545630E+02 0.11129970E+03 2.073745 1.925511 -1.215793 2.301198 0.994795 3.785742 11.108267 0.440184 1.318410 -0.701346 -0.043904 -0.051177 -0.018182 0.069837 0.018697 0.031581 -0.008198 -0.025036 -0.045848 -0.047174 0.014814 0.032360 2.144210 2.230805 0.506882 0.388770 2.444931 0.200333 1.756896 -0.003105 44 H 2.891717 15.105248 0.974174 0.114465 1.040628 0.76955795E+01 0.75938411E+02 1.781829 1.686871 -1.247507 2.282735 0.993542 3.850435 11.343788 0.447644 1.386607 -0.684621 0.035530 0.000981 0.023625 0.042679 0.006935 0.015310 -0.005835 -0.007915 -0.036639 -0.024141 0.009425 0.014716 1.844048 2.106891 0.139814 0.509919 1.506272 0.110993 1.918980 -0.010066 45 H 8.058842 11.703048 18.292625 0.165431 0.920733 0.66034233E+01 0.63613578E+02 1.730452 1.629100 -1.629327 2.127730 0.991441 3.921139 11.957018 0.421860 1.507154 -0.661029 0.009397 -0.030233 0.021605 0.038329 0.009451 0.016396 -0.003500 0.001610 -0.011355 -0.020828 0.002901 0.017927 1.796041 1.534267 -0.116852 0.157586 2.154453 -0.420189 1.699402 -0.003881 46 H 6.086627 15.105248 13.801421 0.129450 1.012833 0.75346732E+01 0.74559258E+02 1.797266 1.703280 -1.567087 2.136666 0.990854 4.051402 12.272453 0.428677 1.443906 -0.672268 0.034482 0.017497 0.008012 0.039488 0.013967 0.007257 -0.012956 -0.001599 0.001301 -0.022984 0.006999 0.015985 1.851205 2.259202 0.230324 0.349135 1.572264 0.017593 1.722150 -0.012697 47 H 8.483527 12.403120 14.177386 0.144674 1.152360 0.88375405E+01 0.89951652E+02 1.902948 1.808237 -1.279475 2.294969 0.993361 3.656282 10.811970 0.433728 1.387428 -0.686991 -0.023547 -0.036876 0.016200 0.046655 0.017185 0.010009 -0.012255 -0.000451 -0.034512 -0.027231 0.004187 0.023043 1.939439 1.871139 0.267176 -0.137219 2.113853 -0.477598 1.833323 -0.011235 48 H 10.279298 16.973958 18.237063 0.111565 0.999804 0.71392335E+01 0.68950881E+02 1.721209 1.613459 -1.041246 2.376626 0.996536 3.711972 10.723039 0.463791 1.367400 -0.688889 0.018722 0.037243 0.001455 0.041709 0.005472 0.022417 -0.007894 -0.012500 -0.027290 -0.030341 0.012835 0.017507 1.785951 1.704539 0.474122 0.089397 2.148548 0.085563 1.504767 -0.008157 49 C 3.382734 14.136260 4.890504 0.147706 35.912544 0.40654465E+03 0.94288375E+04 9.749346 6.955634 -0.048288 1.998464 0.999588 26.590133 76.717509 0.591779 0.446269 -1.042621 -0.011667 0.011808 0.005384 0.017451 -0.081725 0.032442 0.082749 -0.005567 -0.022782 -0.132873 0.029174 0.103699 12.119669 12.963285 -5.073417 -0.394071 13.207240 5.610322 10.188481 -0.356814 50 C 6.466554 16.172209 3.829839 -0.296348 40.814108 0.57806060E+03 0.14707819E+05 10.402257 8.135209 -0.344365 1.831507 0.998498 33.923467 104.075411 0.560707 0.429334 -1.047895 -0.012519 0.030362 0.005015 0.033223 -0.065398 0.036977 0.044346 0.012043 0.151917 -0.111519 0.040171 0.071347 12.171764 13.942031 -5.196242 3.820325 10.061316 -0.390689 12.511945 -0.203356 51 C 5.431603 10.838701 3.045684 0.518875 25.365934 0.27921796E+03 0.59336736E+04 7.889442 5.871491 0.317171 2.135848 0.999829 23.542905 66.414976 0.622503 0.463004 -1.026379 0.040092 -0.073448 -0.044706 0.094871 0.046435 -0.001964 -0.027144 0.029854 0.018226 -0.058787 0.005825 0.052961 9.523561 8.675168 -3.544090 0.125979 11.999828 4.033361 7.895688 -0.236956 52 C 7.073598 16.028491 5.052187 0.096030 34.938561 0.43066606E+03 0.10167371E+05 9.659688 7.216330 -0.185454 1.939783 0.999313 27.891682 82.087468 0.572156 0.453444 -1.034986 0.036781 -0.037302 -0.039501 0.065610 -0.087156 0.018747 0.008088 -0.000977 0.017980 -0.093782 0.008892 0.084889 11.769460 12.573854 -4.592104 4.441238 9.190485 -0.209340 13.544040 -0.200946 53 C 5.415954 17.100452 3.712419 0.120231 33.476418 0.43619203E+03 0.10307496E+05 9.302583 7.160793 -0.291527 1.912300 0.999405 27.463905 80.274464 0.587970 0.440835 -1.044656 0.021713 -0.019762 -0.016933 0.033892 -0.045802 0.021174 0.012842 0.019058 0.043978 -0.061336 0.018773 0.042563 11.055756 12.843991 -4.989444 3.885356 8.871346 -0.675188 11.451931 -0.113677 54 C 4.711782 17.268803 2.481737 -0.177769 34.837140 0.49700318E+03 0.12129224E+05 9.327742 7.490348 0.100926 1.991129 0.999310 31.054406 92.124624 0.592866 0.423327 -1.055711 -0.017752 0.018738 0.023505 0.034910 -0.057915 0.010380 0.041816 -0.004106 0.082594 -0.084108 0.020204 0.063904 10.606977 11.744072 -3.978905 3.404553 8.504155 -0.133676 11.572705 -0.158770 55 C 1.207602 0.264842 4.696039 -0.168980 34.132886 0.49698409E+03 0.12131364E+05 9.272743 7.541209 0.015693 1.973741 0.998261 30.719863 91.208838 0.584747 0.429112 -1.051899 0.000596 -0.027649 -0.013254 0.030667 -0.037054 0.011459 0.034584 0.020058 0.160071 -0.074460 0.009339 0.065121 10.516064 11.836127 -4.404864 3.047452 8.953877 -0.600503 10.758187 -0.148896 56 C 6.691016 16.840240 6.153597 0.157102 34.520227 0.40604129E+03 0.94623349E+04 9.551095 6.948450 -0.264101 1.917924 0.999650 27.364353 80.468538 0.589442 0.445899 -1.037537 0.003041 0.036159 0.063871 0.073459 -0.033896 0.037818 0.008963 -0.002876 0.145883 -0.068270 0.003485 0.064785 11.728282 13.373723 -5.708628 3.429682 9.806026 0.063587 12.005099 -0.125388 57 C 5.004773 17.893496 4.835498 0.126759 32.947696 0.42654487E+03 0.10017282E+05 9.200600 7.070859 -0.155943 1.958250 0.999574 27.156430 78.974484 0.593349 0.439553 -1.046048 -0.008254 0.016787 0.025075 0.031284 -0.035606 0.019268 0.016305 0.027734 0.075428 -0.057955 0.021752 0.036203 10.990278 12.673530 -4.763045 3.913736 8.617155 -0.566716 11.680150 -0.114978 58 C 3.523038 12.460904 3.168845 -0.028059 34.150265 0.43605187E+03 0.10347628E+05 9.440867 7.172214 -0.179964 1.927929 0.999140 29.206202 86.753340 0.583450 0.442384 -1.039274 0.011054 -0.002715 0.053214 0.054418 0.016850 0.012328 0.019115 -0.014608 0.049304 -0.026583 -0.009669 0.036252 11.187551 12.515663 -5.035839 0.256996 12.280896 3.786161 8.766094 -0.170842 59 C 4.709615 11.993448 3.677045 -0.069868 39.864885 0.46903184E+03 0.11193064E+05 10.159816 7.220491 0.105654 2.024052 0.999536 28.397625 81.178491 0.615739 0.416833 -1.068222 -0.045986 0.056893 0.048245 0.087631 -0.014018 0.043290 0.032064 0.043487 0.022339 -0.062034 0.004058 0.057976 12.869296 12.653625 -5.603005 -0.053400 15.898685 5.886342 10.055578 -0.283598 60 C 5.268636 12.651664 4.781974 -0.081951 34.047592 0.45039565E+03 0.10761158E+05 9.271816 7.178482 -0.130336 1.920539 0.999572 30.355571 90.100695 0.597501 0.429045 -1.048592 -0.051023 0.000788 -0.019506 0.054630 -0.026945 0.045915 0.011251 0.040327 -0.039819 -0.057402 -0.003365 0.060767 10.586253 10.651115 -3.098013 0.379098 12.067965 4.748990 9.039679 -0.252169 61 C 8.263407 15.544737 6.862003 -0.021198 30.779009 0.38904774E+03 0.89606777E+04 8.648817 6.641609 0.238299 2.046750 0.999822 29.004538 84.507904 0.625451 0.425182 -1.051035 -0.046611 0.062668 -0.028241 0.083051 -0.073651 0.051389 0.039978 0.015161 0.226579 -0.131709 0.034409 0.097299 10.072087 8.982021 -3.223741 1.456685 8.080070 2.199376 13.154172 -0.222664 62 C 0.544979 0.381891 3.493693 -0.104737 31.423763 0.48612643E+03 0.11828362E+05 8.785471 7.475898 -0.037957 1.948690 0.999013 30.809979 92.023967 0.583878 0.431131 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8.565028 7.040529 0.128394 2.139062 0.994946 25.362141 66.546892 0.695568 0.372434 -1.126333 0.017575 0.012754 0.042790 0.047985 0.037009 0.017773 0.030192 0.001279 0.142631 -0.061663 -0.007129 0.068793 9.806116 7.086045 -0.909151 0.647203 12.254145 4.842187 10.078158 -0.315255 131 O 6.495152 10.456069 3.557218 -0.418736 27.215292 0.42811324E+03 0.97456616E+04 7.170490 6.443472 0.588113 2.249308 0.998112 26.276671 67.750576 0.739845 0.363674 -1.132549 -0.054549 0.035400 -0.053535 0.084230 -0.001741 0.018214 -0.046070 0.114830 -0.097115 -0.083857 0.006352 0.077505 7.587476 9.497078 -2.326948 1.284475 8.008449 0.158379 5.256900 -0.315271 132 O 5.663059 0.637473 8.869432 -0.863487 56.214067 0.11554438E+04 0.33312710E+05 11.239124 10.223719 0.644332 2.131971 0.998549 35.498492 99.061947 0.626246 0.339235 -1.166270 -0.029261 0.001614 0.008283 0.030453 0.030650 0.049532 -0.021418 0.056273 -0.211011 -0.095676 0.009259 0.086416 11.961029 14.751208 2.826040 1.906786 9.889531 0.312630 11.242348 -0.368384 133 O 4.913520 8.168613 16.525406 -0.337991 34.042757 0.49342570E+03 0.11629918E+05 8.507649 6.995947 0.133387 2.144363 0.994534 25.219475 66.009354 0.698632 0.371965 -1.126998 0.017361 -0.013881 -0.043315 0.048686 -0.036270 -0.020539 0.032000 0.006674 0.140417 -0.060900 -0.009973 0.070873 9.737501 7.060961 0.896616 -0.649899 12.150077 4.796851 10.001465 -0.303677 134 O 6.495096 8.064343 14.963208 -0.417394 27.340216 0.43054205E+03 0.98165502E+04 7.199886 6.468274 0.573740 2.244604 0.998095 26.305003 67.916595 0.737174 0.364412 -1.131777 -0.054164 -0.036225 0.056813 0.086451 0.003120 -0.016344 -0.044128 0.115837 -0.098013 -0.081965 0.004369 0.077596 7.624134 9.540216 2.350072 -1.279666 8.057202 0.167111 5.274986 -0.304714 135 O 2.430899 9.650987 0.637473 -0.847620 55.792591 0.11440824E+04 0.32907570E+05 11.197993 10.184080 0.695172 2.149372 0.998881 35.310507 98.458599 0.626397 0.339952 -1.165520 0.029696 -0.017688 -0.002606 0.034662 0.043634 -0.026386 0.021248 0.143357 0.010236 -0.093642 0.006554 0.087089 11.925483 14.757012 1.901736 -2.812358 11.185843 -0.308070 9.833594 -0.365522 136 O 3.180363 1.995019 8.168619 -0.345059 34.239672 0.49688734E+03 0.11732666E+05 8.538077 7.018498 0.137675 2.143276 0.994789 25.324123 66.355512 0.697759 0.371759 -1.127090 -0.019193 0.045676 -0.015015 0.051770 -0.018659 0.034765 -0.030486 -0.068220 -0.073082 -0.058843 -0.009279 0.068123 9.776312 7.067174 -0.649802 -0.903349 10.042856 -4.823057 12.218905 -0.309090 137 O 6.994797 3.557216 8.064349 -0.418752 27.258289 0.42890720E+03 0.97688620E+04 7.181090 6.452200 0.588867 2.249999 0.998068 26.280894 67.792910 0.738826 0.363985 -1.132238 0.054531 -0.052553 -0.036831 0.084214 -0.017719 -0.002572 0.044319 0.103301 -0.124798 -0.081506 0.005145 0.076361 7.601257 9.509563 -1.281461 -2.336241 5.262146 -0.163919 8.032062 -0.310693 138 O 7.826814 8.869425 17.882953 -0.941172 59.387298 0.12365606E+04 0.36370292E+05 11.831138 10.716757 0.575563 2.094039 0.999129 36.248682 103.176902 0.597905 0.348291 -1.155141 0.029066 0.017018 0.000049 0.033682 -0.026239 0.009693 0.007477 0.164437 0.012822 -0.089287 0.004236 0.085051 12.626157 15.667202 -2.054321 3.038276 11.827341 -0.345982 10.383928 0.130269 139 O 8.576358 16.525393 10.351807 -0.349028 34.547331 0.50214805E+03 0.11892411E+05 8.600480 7.065056 0.113881 2.133869 0.994622 25.432654 66.817966 0.693805 0.372761 -1.125927 -0.017471 -0.047073 0.013010 0.051869 0.018027 -0.034472 -0.030357 -0.065666 -0.074284 -0.058245 -0.008671 0.066916 9.853119 7.118922 0.642486 0.924409 10.116885 -4.872383 12.323549 -0.303104 140 O 6.994790 14.963196 10.456077 -0.419487 27.166465 0.42698851E+03 0.97127377E+04 7.158106 6.431939 0.592430 2.250958 0.998054 26.266309 67.677178 0.741108 0.363328 -1.132928 0.054983 0.051922 0.036495 0.083970 0.017064 0.002697 0.044049 0.104540 -0.123472 -0.081308 0.004835 0.076474 7.576196 9.484953 1.278045 2.328974 5.245341 -0.158854 7.998295 -0.304697 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -20.095078 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 62370 The rms potential error without charges in kcal/mol is= 1.98116 The rms potential error with partial charges in kcal/mol is= 0.46782 The RRMSE value at monopole order= 0.23613 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45583 The RRMSE value at monopole order with cloud penetration is= 0.23008 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41732 The RRMSE value at dipole order= 0.21065 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40904 The RRMSE value at dipole order with cloud penetration= 0.20647 ****************************************************** 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.