117 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.032800 0.000000 0.000000 }, { -4.519636 11.151734 0.000000 }, { -3.953418 -5.443313 9.976427 }] Cd 5.411651 -3.645985 6.682311 1.044916 Cd 2.667731 -1.797328 3.294116 1.044918 Cd -1.793096 6.480977 4.988213 0.949099 Cd 5.352842 -0.772556 4.988213 0.949096 H 5.207549 2.380299 1.885545 0.098811 H 2.934294 1.277151 0.692364 0.111899 H 3.177131 2.777051 1.111374 0.104400 H -0.318483 -3.731851 8.566758 0.109743 H -0.215738 -2.205665 8.949853 0.104571 H 3.015782 -1.757847 9.794856 0.159963 H 1.717429 -1.136045 9.172327 0.147904 H 5.643609 3.730574 0.653456 0.160713 H 7.854079 0.871293 0.109741 0.159467 H 7.549538 2.016847 1.137313 0.160460 H 7.338105 0.518484 1.547344 0.159796 H -2.400162 5.300698 9.043631 0.156318 H 1.047022 10.324650 0.489843 0.160689 H -3.896385 5.540213 9.444683 0.163200 H -0.673402 2.671654 6.943593 0.098817 H 1.511734 3.834169 8.240529 0.111896 H 0.380921 2.932512 8.867048 0.104398 H 2.841236 2.032121 7.952210 0.109692 H 1.769174 1.158978 8.710418 0.104566 H -0.099880 -0.206754 6.261206 0.159954 H 0.505378 -0.361607 7.699806 0.147916 H -0.421450 0.857855 7.365596 0.160712 H 0.731882 1.450892 3.948670 0.159459 H -0.573456 1.389938 4.816619 0.160456 H -0.140030 2.738741 4.145205 0.159784 H 2.729979 2.583773 4.735810 0.156310 H 1.899166 3.903923 4.887452 0.160688 H 2.726472 3.354648 6.100585 0.163191 H 6.288750 6.087882 3.032834 0.098809 H 6.545392 8.549680 1.735898 0.111899 H 6.134504 7.163001 1.109379 0.104398 H 4.375918 9.104964 2.024217 0.109751 H 3.969389 7.783446 1.266009 0.104567 H 3.405681 5.538247 3.715221 0.159968 H 3.034834 6.041033 2.276621 0.147910 H 4.513128 5.640108 2.610831 0.160711 H 4.629520 6.931714 6.027757 0.159458 H 5.063332 5.699067 5.159808 0.160463 H -5.882230 6.607376 5.831222 0.159789 H 9.448585 -1.942700 5.240617 0.156313 H -1.048667 -2.216817 5.088975 0.160685 H 10.164340 -1.656391 3.875842 0.163196 H -3.703405 0.277008 8.090882 0.098816 H -3.871927 -2.244158 9.284063 0.111897 H -2.573063 -1.455722 8.865053 0.104402 H 0.220820 4.011608 1.409669 0.109697 H 1.596667 4.680083 1.026574 0.104557 H 0.797908 7.843197 0.181571 0.159960 H 1.861851 6.873461 0.804100 0.147902 H -2.615795 1.188305 9.322971 0.160711 H -6.095990 2.162942 9.866686 0.159469 H -4.919921 2.310989 8.839114 0.160461 H 5.803647 1.552241 8.429083 0.159795 H -2.658911 5.475071 0.932796 0.156313 H 5.221971 -0.594914 9.486584 0.160686 H -1.874935 4.178371 0.531744 0.163204 C 2.455701 -3.512574 7.948219 0.620060 C 4.617924 0.493055 2.487123 0.655196 C 1.660753 -3.208861 9.194275 0.025237 C 5.849579 1.214908 0.330220 0.227337 C 4.858582 1.589093 1.424634 -0.183623 C 3.576804 2.000302 0.689371 -0.200761 C 0.067540 -3.101805 9.194275 -0.235610 C 2.058579 -1.823110 9.750960 -0.514722 C 7.279889 1.147881 0.825051 -0.534868 C -2.990738 5.529958 9.763929 -0.537897 C 2.429340 0.221336 5.789321 0.620116 C -0.102417 4.571456 6.363963 0.655198 C 1.487312 1.087849 6.588432 0.025249 C 0.979072 2.291204 5.797302 0.227313 C 0.187337 3.118071 6.801928 -0.183620 C 0.981067 3.035667 8.111833 -0.200767 C 1.907854 1.770838 7.969170 -0.235549 C 0.250653 0.267232 7.019414 -0.514729 C 0.177462 1.934666 4.562220 -0.534845 C 2.198724 3.110308 5.336391 -0.537885 C 2.852423 8.043062 4.187106 0.620046 C -4.197826 7.330638 3.612464 0.655202 C 4.009328 7.495489 3.387995 0.025266 C 5.315466 7.476448 4.179125 0.227310 C 6.379177 7.053274 3.174499 -0.183623 C 6.004681 7.757944 1.864594 -0.200756 C 4.484355 8.141787 2.007257 -0.235612 C 3.713301 6.041152 2.957013 -0.514742 C 5.286120 6.599605 5.414207 -0.534861 C -1.896686 -2.237279 4.640036 -0.537890 C -0.617972 6.665018 2.028208 0.620082 C 6.801811 -0.978307 7.489304 0.655215 C -0.037900 6.042365 0.782152 0.025259 C -5.024624 0.434282 9.646207 0.227315 C -4.305605 -0.343596 8.551793 -0.183640 C -3.443061 -1.377071 9.287056 -0.200783 C 0.659744 4.606022 0.782152 -0.235513 C 1.096958 6.931568 0.225467 -0.514718 C -5.623979 1.734690 9.151376 -0.534862 C 9.808192 5.013855 0.212498 -0.537889 O 3.805608 -3.384372 8.070929 -0.570013 O -2.571383 7.196310 6.973522 -0.496843 O 3.799865 -0.371240 2.274625 -0.526976 O 5.406008 0.769533 3.362056 -0.491826 O 1.867427 -0.437750 4.738803 -0.569965 O 3.597686 0.218929 5.985856 -0.496887 O 0.725809 5.428901 6.564489 -0.526962 O -1.192142 4.498197 5.844191 -0.491818 O 2.452652 7.274726 5.237624 -0.569953 O 6.930988 -2.026777 3.990571 -0.496828 O -3.714253 8.420286 3.411938 -0.526976 O -3.856412 6.293184 4.132236 -0.491805 O -1.006194 7.964237 1.905498 -0.570014 O -0.837799 6.028380 3.002905 -0.496882 O 6.308071 -2.061105 7.701802 -0.526975 O 6.762038 -0.144073 6.614371 -0.491843 O 4.039691 -2.721657 4.988213 -0.758664 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 Cd 5.411651 -3.645985 6.682311 1.044916 161.058036 0.35680070E+04 0.12963058E+06 22.218853 18.425551 0.667559 1.940877 0.999164 75.529658 200.524301 0.472474 0.356818 -1.211466 0.061682 -0.041568 0.076171 0.106464 -0.129871 0.059528 -0.007151 0.045510 0.263604 -0.179950 0.040144 0.139805 25.612441 25.969265 4.736964 -5.179544 28.713605 2.891365 22.154452 0.091067 2 Cd 2.667731 -1.797328 3.294116 1.044918 161.059851 0.35680465E+04 0.12963188E+06 22.218732 18.425430 0.667678 1.940912 0.999165 75.529126 200.520311 0.472486 0.356809 -1.211478 -0.061673 0.041552 -0.076156 0.106442 -0.109035 0.029253 -0.052029 0.148243 0.263567 -0.179810 0.040048 0.139762 25.612318 25.028004 4.355562 -4.625537 29.654463 3.713686 22.154486 0.091023 3 Cd -1.793096 6.480977 4.988213 0.949099 165.195163 0.44363723E+04 0.16942649E+06 22.757956 20.622595 0.697123 1.938792 0.998392 77.549533 207.969694 0.446131 0.359493 -1.214729 -0.022253 -0.033038 -0.000006 0.039834 0.052048 -0.082835 0.056075 -0.042097 -0.220656 -0.150094 0.057174 0.092919 24.933213 23.426981 -3.076804 2.055501 20.933933 -1.385337 30.438724 0.016490 4 Cd 5.352842 -0.772556 4.988213 0.949096 165.197068 0.44364462E+04 0.16943008E+06 22.758177 20.622800 0.697106 1.938784 0.998393 77.549942 207.971543 0.446128 0.359494 -1.214728 0.022255 0.033039 -0.000000 0.039835 0.075056 -0.083832 0.056750 -0.060761 -0.071594 -0.150176 0.057271 0.092904 24.933464 26.740976 -5.309181 2.150945 22.438125 -1.449638 25.621292 0.016458 5 H 5.207549 2.380299 1.885545 0.098811 1.117607 0.90829442E+01 0.91522690E+02 1.739346 1.725825 -0.981221 2.394520 0.997137 3.636487 10.124015 0.494318 1.229696 -0.720117 0.014441 0.026634 0.015051 0.033829 0.001453 0.002888 0.007106 -0.002289 -0.001941 -0.007047 -0.001509 0.008556 1.748961 1.514975 0.144408 -0.004599 2.008955 0.091859 1.722952 0.000100 6 H 2.934294 1.277151 0.692364 0.111899 1.068430 0.83398351E+01 0.81254110E+02 1.614084 1.598576 -0.764074 2.498917 0.999531 3.295128 8.665033 0.547114 1.149054 -0.741506 -0.014962 -0.025246 -0.002451 0.029449 0.008112 0.002963 0.002208 0.003393 -0.010144 -0.006607 -0.004324 0.010931 1.608729 1.672962 0.266783 -0.054600 1.770144 -0.103137 1.383080 0.000180 7 H 3.177131 2.777051 1.111374 0.104400 0.932730 0.67353408E+01 0.62761327E+02 1.521246 1.469881 -0.558742 2.593121 0.999996 3.294566 8.721180 0.546434 1.202918 -0.726602 -0.007322 0.023974 0.011257 0.027479 -0.003977 -0.000888 0.004484 -0.008141 0.005961 -0.006792 -0.001257 0.008048 1.550852 1.506231 -0.378029 -0.161215 1.773103 0.214756 1.373221 0.000021 8 H -0.318483 -3.731851 8.566758 0.109743 1.023771 0.79764287E+01 0.77550142E+02 1.618421 1.602325 -0.747153 2.503919 0.999496 3.427105 9.272234 0.521925 1.207046 -0.725847 -0.009132 -0.021580 -0.014910 0.027774 0.006773 0.003030 0.006033 -0.002652 -0.002767 -0.007134 -0.003895 0.011029 1.613457 1.496700 0.107572 0.224967 1.622331 0.243780 1.721340 0.000040 9 H -0.215738 -2.205665 8.949853 0.104571 0.970258 0.71633201E+01 0.68442588E+02 1.617006 1.558994 -0.743040 2.503879 0.999280 3.536215 9.782383 0.503835 1.272347 -0.709600 -0.004691 0.024365 -0.000123 0.024813 -0.003738 -0.000811 -0.001034 -0.008790 -0.008178 -0.004973 -0.002208 0.007182 1.651662 1.523852 -0.252620 0.079368 2.024051 -0.257201 1.407084 0.000134 10 H 3.015782 -1.757847 9.794856 0.159963 0.859108 0.62421386E+01 0.58053615E+02 1.538377 1.493610 -1.101979 2.368826 0.998065 3.376946 9.443208 0.491403 1.340209 -0.695253 0.016811 -0.005699 -0.002119 0.017877 0.000381 0.002327 0.000416 0.004539 -0.012136 -0.004672 -0.000269 0.004941 1.556001 2.049678 0.103149 0.004676 1.375280 -0.011312 1.243045 0.000211 11 H 1.717429 -1.136045 9.172327 0.147904 0.850647 0.58843984E+01 0.53810609E+02 1.518942 1.440068 -0.899752 2.455858 0.998998 3.331040 9.172717 0.506810 1.321585 -0.699172 -0.003441 0.005374 -0.012175 0.013746 0.000103 -0.000647 -0.002341 -0.003928 0.015670 -0.004619 -0.001463 0.006081 1.564718 1.323862 -0.205918 0.190582 1.823897 -0.450669 1.546395 0.000050 12 H 5.643609 3.730574 0.653456 0.160713 0.847359 0.61017739E+01 0.56200127E+02 1.506324 1.463285 -0.887326 2.476323 0.999007 3.239791 8.898237 0.505350 1.315930 -0.701250 -0.007747 -0.004354 0.013197 0.015910 0.002445 -0.001672 0.002569 0.002022 0.006058 -0.004995 0.001636 0.003359 1.528012 1.353329 0.016542 -0.288537 1.424254 0.011356 1.806454 0.000252 13 H 7.854079 0.871293 0.109741 0.159467 0.973961 0.72773947E+01 0.69265231E+02 1.579370 1.541371 -1.030029 2.393883 0.999091 3.247136 8.739830 0.525650 1.224249 -0.722080 0.005111 -0.002865 -0.013103 0.014353 -0.000023 -0.001461 0.005576 0.009571 -0.007956 -0.008711 0.002237 0.006474 1.582435 1.606032 -0.134743 -0.347320 1.393023 0.107427 1.748250 0.000393 14 H 7.549538 2.016847 1.137313 0.160460 0.941095 0.69814331E+01 0.65500546E+02 1.526873 1.496673 -0.849183 2.491199 0.999474 3.110651 8.205016 0.542582 1.203207 -0.728113 -0.001921 0.013792 0.001421 0.013998 -0.000823 0.001093 0.003134 -0.003138 -0.011092 -0.005196 0.000560 0.004636 1.530786 1.369569 0.189871 0.085954 1.920859 0.130941 1.301930 -0.000012 15 H 7.338105 0.518484 1.547344 0.159796 0.957346 0.68681356E+01 0.64477056E+02 1.567459 1.500952 -0.935045 2.447044 0.998982 3.203771 8.584088 0.530412 1.230060 -0.720709 -0.003703 -0.008431 0.009641 0.013332 0.003114 0.002605 -0.002983 0.002763 0.001265 -0.006018 0.002495 0.003523 1.595849 1.327778 -0.075453 0.064777 1.702042 -0.476463 1.757726 0.000273 16 H -2.400162 5.300698 9.043631 0.156318 0.890056 0.64944934E+01 0.60602810E+02 1.541722 1.499536 -0.840284 2.490992 0.999490 3.249811 8.909750 0.505544 1.298373 -0.705403 0.010442 0.000511 -0.008660 0.013575 0.000131 -0.004134 0.003297 0.004923 0.000162 -0.005646 -0.000359 0.006006 1.552212 1.535842 -0.125815 -0.397351 1.410392 0.122963 1.710403 -0.000053 17 H 1.047022 10.324650 0.489843 0.160689 0.882805 0.63548463E+01 0.59475006E+02 1.582773 1.520312 -0.938870 2.449298 0.998653 3.372964 9.518240 0.479827 1.363929 -0.690951 0.001617 -0.005429 0.014599 0.015660 0.000486 0.003312 -0.004107 -0.001726 0.011397 -0.005439 -0.001458 0.006897 1.617994 1.268532 -0.032564 -0.003074 1.891188 -0.428816 1.694262 0.000043 18 H -3.896385 5.540213 9.444683 0.163200 0.947065 0.73479497E+01 0.70522931E+02 1.594923 1.586467 -0.926545 2.459472 0.998873 3.261895 8.988836 0.496838 1.284480 -0.709241 -0.015002 0.006949 -0.001072 0.016568 -0.001645 0.002533 0.002147 0.008243 -0.013353 -0.006385 -0.000679 0.007065 1.582136 1.878740 -0.068236 0.182042 1.490575 -0.029221 1.377093 0.000027 19 H -0.673402 2.671654 6.943593 0.098817 1.117653 0.90834305E+01 0.91528851E+02 1.739402 1.725879 -0.981224 2.394524 0.997137 3.636484 10.124089 0.494306 1.229708 -0.720115 -0.029390 -0.016560 0.002549 0.033830 0.004060 -0.001471 0.000595 0.012911 -0.004545 -0.007045 -0.001494 0.008539 1.749018 1.879727 0.151130 -0.138573 1.834440 -0.115088 1.532887 0.000097 20 H 1.511734 3.834169 8.240529 0.111896 1.068291 0.83385397E+01 0.81239074E+02 1.613994 1.598491 -0.764227 2.498847 0.999529 3.295142 8.665199 0.547104 1.149110 -0.741490 0.018435 0.022906 -0.001639 0.029448 0.006837 0.003683 0.003202 0.001719 -0.015357 -0.006603 -0.004331 0.010934 1.608638 1.462455 0.236035 0.038060 1.906936 0.037533 1.456523 0.000163 21 H 0.380921 2.932512 8.867048 0.104398 0.932719 0.67352351E+01 0.62760011E+02 1.521226 1.469865 -0.558754 2.593117 0.999996 3.294521 8.720999 0.546440 1.202910 -0.726604 -0.018542 -0.006548 0.019197 0.027481 -0.001192 -0.005560 -0.002499 0.008171 0.003067 -0.006780 -0.001255 0.008035 1.550831 1.458586 0.014033 -0.368545 1.266425 -0.069402 1.927481 0.000017 22 H 2.841236 2.032121 7.952210 0.109692 1.023885 0.79775511E+01 0.77563715E+02 1.618535 1.602433 -0.747286 2.503839 0.999494 3.427332 9.272981 0.521910 1.207039 -0.725849 0.025318 0.010686 -0.004113 0.027787 0.006272 0.000219 0.001641 0.009277 -0.019038 -0.007138 -0.003887 0.011025 1.613571 2.011890 0.106619 0.041758 1.389949 -0.040198 1.438874 0.000038 23 H 1.769174 1.158978 8.710418 0.104566 0.970260 0.71632894E+01 0.68441852E+02 1.616971 1.558961 -0.743164 2.503825 0.999278 3.536163 9.782035 0.503857 1.272299 -0.709610 -0.010073 -0.014414 0.017503 0.024811 0.000610 -0.003267 -0.004423 -0.003078 0.009555 -0.004974 -0.002206 0.007180 1.651625 1.321829 0.049002 -0.021142 1.709285 -0.384376 1.923763 0.000134 24 H -0.099880 -0.206754 6.261206 0.159954 0.859081 0.62419041E+01 0.58050975E+02 1.538361 1.493596 -1.101963 2.368837 0.998065 3.376885 9.443046 0.491398 1.340234 -0.695248 -0.000510 -0.005286 -0.017077 0.017884 0.003220 0.002557 0.001042 0.000804 0.007839 -0.004683 -0.000270 0.004953 1.555984 1.365738 0.197545 0.194690 1.558497 0.292037 1.743718 0.000209 25 H 0.505378 -0.361607 7.699806 0.147916 0.850623 0.58842341E+01 0.53809067E+02 1.518955 1.440080 -0.899843 2.455817 0.998997 3.331043 9.172909 0.506787 1.321645 -0.699160 0.008551 -0.008819 0.006141 0.013733 -0.004081 -0.000202 -0.002061 -0.001600 -0.010175 -0.004601 -0.001485 0.006086 1.564731 1.270552 -0.120785 0.160896 1.733405 -0.488611 1.690236 0.000050 26 H -0.421450 0.857855 7.365596 0.160712 0.847353 0.61017652E+01 0.56200367E+02 1.506357 1.463316 -0.887184 2.476389 0.999009 3.239835 8.898559 0.505324 1.315989 -0.701238 -0.006587 0.014010 0.003675 0.015912 -0.000155 -0.001181 0.003084 0.002589 -0.009042 -0.004993 0.001648 0.003345 1.528046 1.552845 -0.242326 -0.211600 1.682552 0.106074 1.348742 0.000250 27 H 0.731882 1.450892 3.948670 0.159459 0.973945 0.72771948E+01 0.69262538E+02 1.579319 1.541322 -1.030073 2.393865 0.999091 3.247121 8.739610 0.525676 1.224204 -0.722090 0.010713 -0.007792 -0.005520 0.014352 0.002297 -0.001171 0.006247 0.006101 0.008843 -0.008712 0.002218 0.006494 1.582383 1.532121 -0.239145 -0.261213 1.567182 0.230941 1.647848 0.000402 28 H -0.573456 1.389938 4.816619 0.160456 0.941179 0.69822573E+01 0.65510421E+02 1.526990 1.496781 -0.849165 2.491203 0.999475 3.110762 8.205529 0.542550 1.203240 -0.728106 -0.007154 -0.007676 0.009265 0.013998 0.003691 -0.001749 -0.000843 0.003999 0.005976 -0.005199 0.000574 0.004625 1.530905 1.645748 0.349040 -0.103603 1.581287 -0.147711 1.365680 -0.000011 29 H -0.140030 2.738741 4.145205 0.159784 0.957425 0.68688474E+01 0.64485533E+02 1.567556 1.501037 -0.935085 2.447020 0.998982 3.203927 8.584679 0.530392 1.230072 -0.720706 -0.002903 0.012875 -0.001877 0.013331 0.000484 0.004587 -0.000161 -0.002734 -0.007154 -0.006019 0.002497 0.003522 1.595952 1.343415 -0.238251 0.152377 1.914442 -0.356207 1.529998 0.000273 30 H 2.729979 2.583773 4.735810 0.156310 0.890110 0.64950514E+01 0.60609787E+02 1.541829 1.499636 -0.840339 2.490950 0.999489 3.250012 8.910656 0.505505 1.298436 -0.705389 0.003853 -0.010138 -0.008167 0.013577 -0.000386 -0.003070 0.004901 0.001086 0.001615 -0.005648 -0.000367 0.006015 1.552321 1.494202 -0.228849 -0.323549 1.568248 0.227641 1.594514 -0.000051 31 H 1.899166 3.903923 4.887452 0.160688 0.882790 0.63546619E+01 0.59472304E+02 1.582698 1.520245 -0.938940 2.449267 0.998654 3.372814 9.517454 0.479864 1.363848 -0.690967 -0.010007 0.011082 -0.004718 0.015659 -0.002743 0.003945 -0.003430 -0.001131 -0.007243 -0.005432 -0.001457 0.006889 1.617915 1.353284 -0.139028 0.027587 1.996048 -0.391347 1.504411 0.000042 32 H 2.726472 3.354648 6.100585 0.163191 0.947050 0.73477746E+01 0.70520605E+02 1.594884 1.586429 -0.926447 2.459518 0.998874 3.261875 8.988646 0.496854 1.284449 -0.709248 0.002031 0.001793 0.016355 0.016578 0.002862 0.002396 0.002355 0.004380 0.016029 -0.006382 -0.000699 0.007082 1.582096 1.493660 0.110719 0.217018 1.424178 0.041931 1.828451 0.000018 33 H 6.288750 6.087882 3.032834 0.098809 1.117718 0.90835793E+01 0.91526302E+02 1.739093 1.725579 -0.981235 2.394508 0.997135 3.636223 10.121541 0.494508 1.229261 -0.720216 -0.004310 -0.033459 -0.002544 0.033832 -0.001577 -0.001092 0.001155 -0.014912 -0.004551 -0.007035 -0.001504 0.008539 1.748701 1.735282 0.092695 0.054591 1.978187 0.171612 1.532634 0.000100 34 H 6.545392 8.549680 1.735898 0.111899 1.067997 0.83354825E+01 0.81201398E+02 1.613629 1.598134 -0.764117 2.498898 0.999530 3.294986 8.664212 0.547201 1.149018 -0.741509 0.014303 0.025691 0.001636 0.029450 0.004310 -0.001570 -0.004597 -0.010758 -0.015364 -0.006592 -0.004331 0.010924 1.608274 1.679497 0.324067 -0.020482 1.689128 -0.049350 1.456197 0.000179 35 H 6.134504 7.163001 1.109379 0.104398 0.932739 0.67353226E+01 0.62760341E+02 1.521176 1.469813 -0.558766 2.593107 0.999996 3.294471 8.720520 0.546490 1.202810 -0.726627 0.000894 -0.019643 -0.019194 0.027478 -0.003698 0.000240 0.006113 -0.004200 0.003077 -0.006800 -0.001250 0.008050 1.550780 1.283720 -0.056825 -0.074117 1.441193 0.367618 1.927426 0.000022 36 H 4.375918 9.104964 2.024217 0.109751 1.023604 0.79747161E+01 0.77529111E+02 1.618222 1.602132 -0.746964 2.504011 0.999496 3.426895 9.271319 0.521968 1.207016 -0.725854 0.000399 0.027464 0.004127 0.027775 0.001274 -0.001421 -0.000805 -0.015385 -0.019014 -0.007117 -0.003898 0.011015 1.613258 1.403210 -0.139912 0.052925 1.997944 -0.023583 1.438619 0.000040 37 H 3.969389 7.783446 1.266009 0.104567 0.970259 0.71632975E+01 0.68441912E+02 1.616965 1.558958 -0.743070 2.503865 0.999279 3.536161 9.782011 0.503860 1.272292 -0.709612 -0.009575 -0.014747 -0.017504 0.024810 0.001509 0.002889 0.004712 0.001366 0.009552 -0.004997 -0.002210 0.007207 1.651617 1.620494 0.170040 0.348278 1.410596 0.163955 1.923761 0.000134 38 H 3.405681 5.538247 3.715221 0.159968 0.859025 0.62414454E+01 0.58046057E+02 1.538342 1.493579 -1.101863 2.368891 0.998067 3.376861 9.443146 0.491378 1.340301 -0.695235 -0.004703 -0.002458 0.017072 0.017878 0.002035 0.000010 -0.002736 -0.005047 0.007830 -0.004682 -0.000242 0.004923 1.555964 1.393742 0.208899 -0.197517 1.530455 -0.290126 1.743696 0.000212 39 H 3.034834 6.041033 2.276621 0.147910 0.850648 0.58844460E+01 0.53811587E+02 1.518991 1.440113 -0.899915 2.455781 0.998998 3.331125 9.173239 0.506777 1.321657 -0.699157 -0.011386 0.004613 -0.006141 0.013734 -0.002373 0.001852 0.000988 0.006831 -0.010173 -0.004630 -0.001459 0.006089 1.564767 1.752227 0.074418 0.513287 1.251787 0.034413 1.690289 0.000050 40 H 4.513128 5.640108 2.610831 0.160711 0.847347 0.61015516E+01 0.56196374E+02 1.506170 1.463142 -0.887283 2.476339 0.999008 3.239642 8.897075 0.505446 1.315721 -0.701293 0.015459 -0.000844 -0.003675 0.015912 -0.001011 -0.003285 -0.000038 -0.001636 -0.009043 -0.004975 0.001627 0.003348 1.527852 1.832711 -0.128783 -0.177754 1.402263 0.156233 1.348584 0.000252 41 H 4.629520 6.931714 6.027757 0.159458 0.974162 0.72793199E+01 0.69288057E+02 1.579583 1.541573 -1.030167 2.393815 0.999091 3.247349 8.740655 0.525618 1.224246 -0.722082 -0.011246 0.007000 0.005519 0.014351 -0.000475 -0.006214 -0.001239 -0.007576 0.008828 -0.008696 0.002226 0.006471 1.582650 1.729042 -0.159489 -0.312217 1.370774 0.155365 1.648133 0.000394 42 H 5.063332 5.699067 5.159808 0.160463 0.940909 0.69797573E+01 0.65481478E+02 1.526724 1.496531 -0.849075 2.491253 0.999475 3.110569 8.204830 0.542582 1.203269 -0.728097 -0.004427 -0.009519 -0.009262 0.014000 0.001258 0.000136 0.001954 -0.008009 0.005965 -0.005195 0.000554 0.004641 1.530636 1.347154 0.228036 0.097954 1.879289 0.151469 1.365466 -0.000013 43 H -5.882230 6.607376 5.831222 0.159789 0.957337 0.68680717E+01 0.64476411E+02 1.567457 1.500948 -0.935029 2.447047 0.998982 3.203839 8.584313 0.530410 1.230065 -0.720707 0.013029 0.002150 0.001873 0.013338 0.001300 0.001877 -0.004182 0.001290 -0.007145 -0.006013 0.002499 0.003513 1.595848 1.999613 0.027737 0.387308 1.258038 -0.007430 1.529894 0.000272 44 H 9.448585 -1.942700 5.240617 0.156313 0.890141 0.64952817E+01 0.60611841E+02 1.541799 1.499608 -0.840355 2.490951 0.999489 3.249938 8.910143 0.505543 1.298341 -0.705409 -0.010842 -0.000241 0.008166 0.013575 -0.000652 -0.005680 0.001022 -0.000239 0.001621 -0.005632 -0.000374 0.006006 1.552290 1.717100 -0.138493 -0.332493 1.345293 0.214345 1.594477 -0.000053 45 H -1.048667 -2.216817 5.088975 0.160685 0.882815 0.63548183E+01 0.59473596E+02 1.582665 1.520211 -0.939036 2.449216 0.998651 3.372796 9.517108 0.479898 1.363753 -0.690986 0.014030 -0.005115 0.004721 0.015662 -0.001575 0.004679 -0.002344 0.004632 -0.007238 -0.005430 -0.001466 0.006897 1.617882 2.002122 0.123949 0.373051 1.347145 0.121424 1.504380 0.000043 46 H 10.164340 -1.656391 3.875842 0.163196 0.946953 0.73468238E+01 0.70509500E+02 1.594801 1.586345 -0.926418 2.459536 0.998873 3.261823 8.988502 0.496856 1.284479 -0.709240 0.000897 0.002554 -0.016355 0.016577 0.000530 -0.001267 -0.003084 -0.007127 0.016030 -0.006378 -0.000684 0.007062 1.582016 1.356827 0.055289 0.042648 1.560868 -0.216874 1.828353 0.000026 47 H -3.703405 0.277008 8.090882 0.098816 1.117796 0.90843947E+01 0.91536504E+02 1.739169 1.725652 -0.981352 2.394471 0.997135 3.636292 10.121818 0.494499 1.229255 -0.720217 0.019256 0.023381 -0.015055 0.033825 0.001838 -0.005486 -0.005329 -0.000374 -0.001955 -0.007027 -0.001505 0.008533 1.748780 1.838532 0.275582 -0.086853 1.685036 -0.030244 1.722770 0.000097 48 H -3.871927 -2.244158 9.284063 0.111897 1.068179 0.83373328E+01 0.81223902E+02 1.613818 1.598317 -0.764291 2.498815 0.999529 3.295149 8.664870 0.547166 1.149026 -0.741508 -0.017777 -0.023348 0.002453 0.029448 0.004643 -0.000918 -0.003560 -0.013729 -0.010146 -0.006608 -0.004314 0.010922 1.608462 1.570438 0.225288 0.075052 1.872083 0.089318 1.382866 0.000163 49 H -2.573063 -1.455722 8.865053 0.104402 0.932735 0.67353357E+01 0.62760813E+02 1.521204 1.469841 -0.558734 2.593126 0.999996 3.294515 8.720806 0.546467 1.202853 -0.726617 0.024969 0.002220 -0.011257 0.027479 -0.000019 -0.004475 -0.000843 0.011388 0.005968 -0.006791 -0.001245 0.008036 1.550809 1.998579 -0.178460 -0.259580 1.280659 0.068746 1.373189 0.000017 50 H 0.220820 4.011608 1.409669 0.109697 1.023779 0.79764714E+01 0.77550425E+02 1.618402 1.602303 -0.747034 2.503957 0.999496 3.427251 9.272529 0.521943 1.207006 -0.725856 -0.016562 -0.016586 0.014922 0.027786 0.005793 -0.004443 -0.005054 -0.007530 -0.002768 -0.007136 -0.003880 0.011015 1.613438 1.529699 0.120957 -0.141436 1.589303 -0.300061 1.721312 0.000038 51 H 1.596667 4.680083 1.026574 0.104557 0.970306 0.71637079E+01 0.68446709E+02 1.617004 1.558990 -0.743159 2.503816 0.999278 3.536255 9.782285 0.503861 1.272273 -0.709615 0.024344 0.004802 0.000121 0.024813 0.000380 0.000671 0.001164 0.011522 -0.008188 -0.004995 -0.002195 0.007189 1.651658 2.129358 -0.007222 0.268179 1.418539 0.023050 1.407078 0.000134 52 H 0.797908 7.843197 0.181571 0.159960 0.859067 0.62417440E+01 0.58048714E+02 1.538297 1.493536 -1.101889 2.368864 0.998064 3.376833 9.442625 0.491431 1.340161 -0.695263 -0.011595 0.013446 0.002124 0.017882 -0.001306 0.000504 -0.002290 -0.003777 -0.012135 -0.004662 -0.000265 0.004928 1.555918 1.398546 -0.160709 0.012241 2.026220 -0.000086 1.242990 0.000208 53 H 1.861851 6.873461 0.804100 0.147902 0.850664 0.58845665E+01 0.53812740E+02 1.518982 1.440106 -0.899844 2.455810 0.998998 3.331129 9.173129 0.506792 1.321617 -0.699165 0.006277 -0.001172 0.012176 0.013749 0.001442 0.001945 0.001501 0.002684 0.015667 -0.004624 -0.001474 0.006098 1.564758 1.896758 0.026249 0.489268 1.251077 -0.007355 1.546438 0.000049 54 H -2.615795 1.188305 9.322971 0.160711 0.847334 0.61015764E+01 0.56197925E+02 1.506303 1.463266 -0.887250 2.476355 0.999009 3.239801 8.898271 0.505350 1.315938 -0.701248 -0.001126 -0.008813 -0.013200 0.015912 0.001052 -0.002995 0.000608 -0.004854 0.006057 -0.004988 0.001635 0.003352 1.527990 1.402714 0.036563 -0.118903 1.374826 0.263128 1.806429 0.000250 55 H -6.095990 2.162942 9.866686 0.159469 0.973996 0.72776716E+01 0.69267953E+02 1.579348 1.541352 -1.029995 2.393901 0.999091 3.247125 8.739570 0.525683 1.224172 -0.722098 -0.004573 0.003657 0.013104 0.014353 -0.003345 -0.005700 -0.000719 -0.006830 -0.007950 -0.008687 0.002213 0.006473 1.582412 1.516866 -0.170866 -0.230007 1.482147 0.281526 1.748223 0.000400 56 H -4.919921 2.310989 8.839114 0.160461 0.940986 0.69804706E+01 0.65489639E+02 1.526787 1.496591 -0.849130 2.491225 0.999475 3.110638 8.205020 0.542582 1.203242 -0.728104 0.013505 0.003398 -0.001428 0.013999 0.000504 -0.002483 -0.002175 0.003407 -0.011091 -0.005183 0.000551 0.004631 1.530699 1.710793 0.328174 -0.089057 1.579442 -0.128829 1.301862 -0.000010 57 H 5.803647 1.552241 8.429083 0.159795 0.957330 0.68679913E+01 0.64475327E+02 1.567433 1.500926 -0.935048 2.447036 0.998982 3.203806 8.584141 0.530423 1.230043 -0.720712 -0.006421 -0.006600 -0.009642 0.013333 0.001271 0.003758 -0.001279 -0.006319 0.001271 -0.006026 0.002514 0.003512 1.595824 1.701744 0.076115 0.465896 1.328025 0.118924 1.757702 0.000273 58 H -2.658911 5.475071 0.932796 0.156313 0.890153 0.64953956E+01 0.60613574E+02 1.541856 1.499653 -0.840315 2.490962 0.999489 3.250050 8.910693 0.505516 1.298396 -0.705397 -0.003454 0.009869 0.008661 0.013577 -0.001618 -0.004596 0.002612 -0.003715 0.000168 -0.005636 -0.000375 0.006011 1.552350 1.515811 -0.134011 -0.263260 1.430663 0.322132 1.710578 -0.000051 59 H 5.221971 -0.594914 9.486584 0.160686 0.882861 0.63552553E+01 0.59479307E+02 1.582783 1.520311 -0.938926 2.449270 0.998654 3.373014 9.518166 0.479855 1.363839 -0.690968 -0.005638 -0.000538 -0.014599 0.015659 0.000951 0.005067 -0.001503 0.000563 0.011392 -0.005441 -0.001466 0.006907 1.618009 1.826027 0.193382 0.396299 1.333698 0.163926 1.694301 0.000043 60 H -1.874935 4.178371 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7.630041 6.151991 2.373523 0.175506 8.083338 -2.483972 8.654795 0.006024 63 C 1.660753 -3.208861 9.194275 0.025237 27.829733 0.40463960E+03 0.93283436E+04 8.687513 7.273704 -0.442399 1.894240 0.995076 26.593997 75.297198 0.541871 0.490314 -1.023318 -0.033221 0.063454 0.042165 0.083114 0.020497 0.017122 0.019075 -0.006154 -0.101602 -0.042108 -0.003787 0.045895 9.966373 9.223864 -0.231205 -3.232600 9.113959 -0.805906 11.561296 0.014417 64 C 5.849579 1.214908 0.330220 0.227337 20.021961 0.30797232E+03 0.67196189E+04 7.718741 6.960918 -0.508891 1.878394 0.996854 25.296564 72.751429 0.475796 0.590001 -0.964229 0.015823 -0.028325 0.013705 0.035221 -0.001264 0.010896 0.014422 0.005877 -0.098497 -0.038967 0.016915 0.022052 8.377098 8.297704 -0.402488 -0.843743 8.474453 -1.225020 8.359139 0.001062 65 C 4.858582 1.589093 1.424634 -0.183623 31.623406 0.48773322E+03 0.11805622E+05 8.836678 7.377902 -0.406200 1.873595 0.996650 29.370258 85.783048 0.604623 0.418519 -1.062450 -0.023794 0.010439 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0.15663441E+05 8.842454 7.704848 0.507236 2.213257 0.996878 27.836931 72.997606 0.697085 0.353383 -1.150247 -0.026198 0.002974 0.010308 0.028310 -0.000199 -0.008866 -0.019918 0.144437 -0.092471 -0.067721 -0.020581 0.088302 9.636319 14.481730 1.055354 -3.264955 6.004517 -0.024715 8.422710 0.092586 102 O -2.571383 7.196310 6.973522 -0.496843 30.780558 0.46482076E+03 0.10776613E+05 7.728666 6.655408 0.537599 2.247983 0.997579 26.175296 67.605220 0.739289 0.357351 -1.140116 0.018576 0.005801 0.008690 0.021312 0.005970 0.019306 -0.014123 -0.142141 0.045776 -0.083021 0.015743 0.067279 8.336700 6.106937 0.224084 0.882272 5.503899 2.205724 13.399265 0.012870 103 O 3.799865 -0.371240 2.274625 -0.526976 34.913020 0.50168574E+03 0.11843726E+05 8.398519 6.902984 0.382547 2.191541 0.997602 26.595092 69.091746 0.728411 0.356183 -1.142171 0.013618 0.000736 -0.029102 0.032139 0.022268 -0.025240 0.034063 0.000920 -0.144567 -0.072275 0.025307 0.046968 9.386143 8.773258 4.866677 -1.711538 12.297559 -2.285839 7.087614 0.029388 104 O 5.406008 0.769533 3.362056 -0.491826 25.347126 0.38105497E+03 0.83840463E+04 6.661002 5.912117 0.842282 2.362437 0.998178 25.243998 62.965774 0.809302 0.343977 -1.154109 0.018137 0.015645 -0.014659 0.028082 -0.024270 0.016431 0.018895 0.040674 0.057348 -0.049721 0.017822 0.031899 7.042499 5.716637 0.097787 1.898720 5.419345 -1.261641 9.991513 0.024553 105 O 1.867427 -0.437750 4.738803 -0.569965 37.768565 0.62990458E+03 0.15661741E+05 8.842167 7.704619 0.507412 2.213330 0.996879 27.835537 72.993725 0.697079 0.353394 -1.150236 -0.002205 0.016173 0.023134 0.028313 0.000112 0.038744 0.053971 -0.050018 0.128693 -0.067831 -0.020571 0.088402 9.635985 7.083667 -0.232286 0.111483 11.097011 5.084847 10.727278 0.092691 106 O 3.597686 0.218929 5.985856 -0.496887 30.779379 0.46480019E+03 0.10775978E+05 7.728332 6.655143 0.537735 2.248021 0.997581 26.175122 67.603488 0.739326 0.357338 -1.140130 -0.015410 -0.007922 -0.012333 0.021268 0.005118 -0.014660 -0.066771 -0.003015 -0.115813 -0.082885 0.015617 0.067268 8.336326 13.214384 -2.615205 -0.029241 6.103306 0.524549 5.691289 0.012855 107 O 0.725809 5.428901 6.564489 -0.526962 34.912544 0.50167830E+03 0.11843494E+05 8.398391 6.902893 0.382745 2.191603 0.997601 26.595063 69.091260 0.728423 0.356179 -1.142176 0.019756 -0.023242 -0.010188 0.032160 0.047343 -0.028996 0.030628 -0.008409 0.005389 -0.072328 0.025354 0.046973 9.385988 7.135852 2.918972 -0.012902 15.664785 0.161793 5.357328 0.029411 108 O -1.192142 4.498197 5.844191 -0.491818 25.346798 0.38104888E+03 0.83838446E+04 6.660845 5.911996 0.842427 2.362488 0.998179 25.243620 62.963742 0.809328 0.343969 -1.154121 -0.000649 -0.027439 -0.005963 0.028087 -0.017914 0.008299 0.006912 0.067545 0.062314 -0.049700 0.017839 0.031861 7.042317 8.554532 -1.978307 2.073918 6.928458 -1.186486 5.643962 0.024613 109 O 2.452652 7.274726 5.237624 -0.569953 37.768937 0.62991138E+03 0.15661929E+05 8.842126 7.704580 0.507269 2.213290 0.996875 27.835976 72.994576 0.697093 0.353386 -1.150244 0.015819 0.004017 -0.023135 0.028312 0.017554 -0.035334 -0.056055 0.035764 0.128783 -0.067741 -0.020527 0.088268 9.635932 10.692443 1.230443 -4.670537 7.488222 -2.013377 10.727131 0.092721 110 O 6.930988 -2.026777 3.990571 -0.496828 30.779627 0.46480226E+03 0.10776077E+05 7.728496 6.655263 0.537540 2.247966 0.997582 26.175006 67.604144 0.739299 0.357350 -1.140117 -0.001524 -0.017293 0.012364 0.021313 0.004716 0.056493 0.038776 -0.004913 -0.115789 -0.083024 0.015611 0.067413 8.336508 8.927458 -4.352819 -0.497083 10.390703 -0.169999 5.691364 0.012852 111 O -3.714253 8.420286 3.411938 -0.526976 34.908893 0.50161544E+03 0.11841509E+05 8.397352 6.902118 0.382659 2.191570 0.997601 26.594590 69.086101 0.728526 0.356144 -1.142217 -0.028944 0.009594 0.010175 0.032145 0.036912 -0.039174 0.015493 -0.059825 0.005357 -0.072276 0.025348 0.046928 9.384749 12.427347 5.063508 -0.154844 10.370124 -0.048834 5.356776 0.029397 112 O -3.856412 6.293184 4.132236 -0.491805 25.340751 0.38093698E+03 0.83807091E+04 6.659454 5.910850 0.842507 2.362514 0.998180 25.242796 62.957726 0.809469 0.343936 -1.154156 -0.025188 -0.010902 0.005947 0.028083 -0.036355 -0.003210 -0.010201 -0.023497 0.062367 -0.049658 0.017845 0.031814 7.040772 8.532983 -1.985643 1.877991 6.946476 -1.476061 5.642857 0.024599 113 O -1.006194 7.964237 1.905498 -0.570014 37.770038 0.62993108E+03 0.15662529E+05 8.842250 7.704671 0.507142 2.213225 0.996878 27.836504 72.996022 0.697093 0.353384 -1.150247 0.012601 -0.023165 -0.010299 0.028310 -0.050417 0.015195 0.015873 -0.103369 -0.092259 -0.067830 -0.020441 0.088271 9.636079 6.465566 -2.193310 -1.203345 14.020251 3.034960 8.422421 0.092556 114 O -0.837799 6.028380 3.002905 -0.496882 30.781400 0.46483357E+03 0.10776983E+05 7.728782 6.655489 0.537569 2.247960 0.997581 26.175756 67.606623 0.739286 0.357350 -1.140117 -0.001587 0.019384 -0.008656 0.021288 0.053781 0.020410 -0.012439 0.093749 0.045774 -0.083000 0.015641 0.067360 8.336836 5.433015 -0.049014 -1.712866 6.178014 -1.646331 13.399479 0.012872 115 O 6.308071 -2.061105 7.701802 -0.526975 34.907827 0.50159691E+03 0.11840932E+05 8.397060 6.901899 0.382482 2.191519 0.997600 26.594535 69.084979 0.728554 0.356134 -1.142227 -0.004433 0.012899 0.029119 0.032155 0.015661 -0.040977 0.010714 -0.031651 -0.144604 -0.072252 0.025313 0.046939 9.384400 8.410567 4.719229 1.475094 12.656351 2.444092 7.086281 0.029402 116 O 6.762038 -0.144073 6.614371 -0.491843 25.342054 0.38096185E+03 0.83814471E+04 6.659826 5.911152 0.842253 2.362419 0.998178 25.243997 62.962767 0.809421 0.343949 -1.154138 0.007693 0.022694 0.014640 0.028081 -0.031586 -0.011280 -0.022226 0.004604 0.057263 -0.049645 0.017825 0.031820 7.041196 5.392254 -0.033335 1.881884 5.741858 -1.285633 9.989477 0.024567 117 O 4.039691 -2.721657 4.988213 -0.758664 52.216433 0.13284038E+04 0.39729536E+05 11.018216 11.281202 -0.052043 1.929397 0.996741 35.152732 100.497413 0.570047 0.359262 -1.147610 -0.000005 -0.000008 -0.000003 0.000010 -0.076054 -0.154672 0.104357 0.061685 0.144372 -0.133585 -0.106132 0.239717 11.033574 10.985552 0.539630 1.215985 11.423302 -0.819440 10.691867 0.573607 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.660891 The total net atomic charge of the unit cell is -0.000005 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= 12854 The rms potential error without charges in kcal/mol is= 6.77256 The rms potential error with partial charges in kcal/mol is= 0.48914 The RRMSE value at monopole order= 0.07222 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47657 The RRMSE value at monopole order with cloud penetration is= 0.07037 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45464 The RRMSE value at dipole order= 0.06713 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44389 The RRMSE value at dipole order with cloud penetration= 0.06554 ****************************************************** 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.