216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.139000 0.000000 0.000000 }, { 0.000000 14.865000 0.000000 }, { 0.000000 0.000000 14.865000 }] Cd 6.569500 10.859328 10.859328 0.788916 Cd 0.000000 4.005672 4.005672 0.788916 Cd 9.854250 11.438172 3.426828 0.788916 Cd 3.284750 3.426828 11.438172 0.788916 H 5.501299 14.173777 10.212255 0.127441 H 3.546216 14.784729 8.872918 0.132712 H 3.933817 10.824693 8.856567 0.111207 H 2.577872 14.127696 6.534654 0.116667 H 0.730528 13.842288 5.126939 0.120836 H 12.696216 10.713206 7.340337 0.116096 H 1.430837 10.958478 8.713863 0.128933 H 5.999267 7.796692 10.424825 0.086294 H 6.030801 5.993568 8.810486 0.137244 H 7.637701 10.212255 14.173777 0.127442 H 9.592784 8.872918 14.784729 0.132712 H 9.205183 8.856567 10.824693 0.111207 H 10.561128 6.534654 14.127696 0.116667 H 12.408472 5.126939 13.842288 0.120836 H 0.442784 7.340337 10.713206 0.116096 H 11.708163 8.713863 10.958478 0.128933 H 7.139733 10.424825 7.796692 0.086294 H 7.108199 8.810486 5.993568 0.137244 H 6.569500 6.628304 6.628304 0.094332 H 12.070799 0.691223 4.652745 0.127441 H 10.115716 0.080271 5.992082 0.132712 H 10.503317 4.040307 6.008433 0.111207 H 9.147372 0.737304 8.330346 0.116667 H 7.300028 1.022712 9.738062 0.120836 H 6.126716 4.151795 7.524663 0.116096 H 8.000337 3.906522 6.151137 0.128933 H 12.568767 7.068308 4.440176 0.086294 H 12.600301 8.871432 6.054515 0.137244 H 1.068201 4.652745 0.691223 0.127441 H 3.023284 5.992082 0.080271 0.132712 H 2.635683 6.008433 4.040307 0.111207 H 3.991628 8.330346 0.737304 0.116667 H 5.838972 9.738062 1.022712 0.120836 H 7.012284 7.524663 4.151795 0.116096 H 5.138663 6.151137 3.906522 0.128933 H 0.570233 4.440176 7.068308 0.086294 H 0.538699 6.054515 8.871432 0.137244 H 0.000000 8.236697 8.236697 0.094332 H 8.786049 12.085245 6.741278 0.127441 H 6.830966 13.424582 7.352229 0.132712 H 7.218567 13.440933 3.392193 0.111207 H 5.862622 0.897846 6.695196 0.116667 H 4.015278 2.305562 6.409788 0.120837 H 2.841966 0.092163 3.280706 0.116096 H 4.715587 13.583637 3.525978 0.128933 H 9.284017 11.872676 0.364193 0.086294 H 9.315551 13.487015 13.426068 0.137244 H 10.922451 8.123722 2.779755 0.127441 H 12.877534 7.512771 1.440419 0.132712 H 12.489933 11.472807 1.424067 0.111207 H 0.706878 8.169804 13.967154 0.116667 H 2.554222 8.455212 12.559438 0.120837 H 3.727534 11.584294 14.772837 0.116096 H 1.853913 11.339022 1.281363 0.128933 H 10.424483 14.500808 2.992325 0.086294 H 10.392949 1.438932 1.377986 0.137244 H 9.854250 0.804197 14.060803 0.094332 H 2.216549 2.779755 8.123722 0.127441 H 0.261466 1.440419 7.512771 0.132712 H 0.649067 1.424067 11.472807 0.111207 H 12.432122 13.967154 8.169804 0.116667 H 10.584778 12.559438 8.455212 0.120837 H 9.411466 14.772837 11.584294 0.116096 H 11.285087 1.281363 11.339022 0.128933 H 2.714517 2.992325 14.500808 0.086294 H 2.746051 1.377986 1.438932 0.137244 H 4.352951 6.741278 12.085245 0.127441 H 6.308034 7.352229 13.424582 0.132712 H 5.920433 3.392193 13.440933 0.111207 H 7.276378 6.695196 0.897846 0.116667 H 9.123722 6.409788 2.305562 0.120837 H 10.297034 3.280706 0.092163 0.116096 H 8.423413 3.525978 13.583637 0.128933 H 3.854983 0.364193 11.872676 0.086294 H 3.823449 13.426068 13.487015 0.137244 H 3.284750 14.060803 0.804197 0.094332 C 4.941578 13.580664 9.766305 -0.037968 C 3.861552 13.925532 9.033461 -0.112488 C 4.088857 11.724026 9.027515 0.080811 C 2.156110 12.574303 7.749124 0.173510 C 1.973478 13.437960 6.687764 -0.189964 C 0.867174 13.264040 5.841945 -0.096101 C -0.021022 12.226463 6.078299 -0.018644 C 0.173435 11.386590 7.164930 -0.096255 C 1.284994 11.539700 8.003316 -0.192464 C 11.931526 12.002001 5.175993 0.550577 C 6.241025 7.973586 9.543330 0.078407 C 6.227886 6.872089 8.584538 -0.137243 C 8.197422 9.766305 13.580664 -0.037968 C 9.277448 9.033461 13.925532 -0.112488 C 9.050143 9.027515 11.724026 0.080811 C 10.982890 7.749124 12.574303 0.173510 C 11.165522 6.687764 13.437960 -0.189964 C 12.271826 5.841945 13.264040 -0.096101 C 0.021022 6.078299 12.226463 -0.018644 C 12.965565 7.164930 11.386590 -0.096255 C 11.854006 8.003316 11.539700 -0.192464 C 1.207474 5.175993 12.002001 0.550577 C 6.897975 9.543330 7.973586 0.078407 C 6.911114 8.584538 6.872089 -0.137243 C 6.569500 7.285336 7.285336 -0.060269 C 11.511078 1.284336 5.098695 -0.037968 C 10.431052 0.939468 5.831539 -0.112488 C 10.658357 3.140975 5.837486 0.080811 C 8.725610 2.290696 7.115876 0.173510 C 8.542978 1.427040 8.177237 -0.189964 C 7.436674 1.600961 9.023055 -0.096101 C 6.548478 2.638537 8.786701 -0.018644 C 6.742935 3.478410 7.700070 -0.096255 C 7.854494 3.325301 6.861684 -0.192464 C 5.362026 2.862999 9.689007 0.550577 C 12.810525 6.891414 5.321670 0.078407 C 12.797386 7.992911 6.280462 -0.137243 C 1.627922 5.098695 1.284336 -0.037968 C 2.707948 5.831539 0.939468 -0.112488 C 2.480643 5.837486 3.140975 0.080811 C 4.413390 7.115876 2.290696 0.173510 C 4.596022 8.177237 1.427040 -0.189964 C 5.702326 9.023055 1.600961 -0.096101 C 6.590522 8.786701 2.638537 -0.018644 C 6.396065 7.700070 3.478410 -0.096255 C 5.284506 6.861684 3.325301 -0.192465 C 7.776974 9.689007 2.862999 0.550577 C 0.328475 5.321670 6.891414 0.078407 C 0.341614 6.280462 7.992911 -0.137243 C 0.000000 7.579664 7.579664 -0.060269 C 8.226328 12.531195 6.148164 -0.037968 C 7.146302 13.264040 6.493032 -0.112488 C 7.373607 13.269986 4.291526 0.080811 C 5.440860 14.548375 5.141804 0.173510 C 5.258228 0.744737 6.005460 -0.189964 C 4.151924 1.590555 5.831539 -0.096101 C 3.263728 1.354202 4.793963 -0.018644 C 3.458185 0.267570 3.954090 -0.096255 C 4.569744 14.294184 4.107200 -0.192464 C 2.077276 2.256507 4.569501 0.550577 C 9.525775 12.754170 0.541086 0.078407 C 9.512636 13.712963 14.304590 -0.137243 C 11.482172 8.716836 2.333805 -0.037968 C 12.562198 8.371968 1.600961 -0.112488 C 12.334893 10.573475 1.595015 0.080811 C 1.128640 9.723197 0.316625 0.173510 C 1.311272 8.859540 14.120264 -0.189964 C 2.417576 9.033461 13.274445 -0.096101 C 3.305772 10.071037 13.510799 -0.018644 C 3.111315 10.910910 14.597430 -0.096255 C 1.999756 10.757801 0.570816 -0.192464 C 4.492224 10.295499 12.608493 0.550577 C 10.182725 14.323914 2.110830 0.078407 C 10.195864 0.560410 1.152038 -0.137243 C 9.854250 0.147164 14.717837 -0.060269 C 1.656828 2.333805 8.716836 -0.037968 C 0.576802 1.600961 8.371968 -0.112488 C 0.804107 1.595015 10.573475 0.080811 C 12.010360 0.316625 9.723197 0.173510 C 11.827728 14.120264 8.859540 -0.189964 C 10.721424 13.274445 9.033461 -0.096101 C 9.833228 13.510799 10.071037 -0.018644 C 10.027685 14.597430 10.910910 -0.096256 C 11.139244 0.570816 10.757801 -0.192464 C 8.646776 12.608493 10.295499 0.550577 C 2.956275 2.110830 14.323914 0.078407 C 2.943136 1.152038 0.560410 -0.137243 C 4.912672 6.148164 12.531195 -0.037968 C 5.992698 6.493032 13.264040 -0.112488 C 5.765393 4.291526 13.269986 0.080811 C 7.698140 5.141804 14.548375 0.173510 C 7.880772 6.005460 0.744737 -0.189964 C 8.987076 5.831539 1.590555 -0.096101 C 9.875272 4.793963 1.354202 -0.018644 C 9.680815 3.954090 0.267570 -0.096256 C 8.569256 4.107200 14.294184 -0.192464 C 11.061724 4.569501 2.256507 0.550577 C 3.613225 0.541086 12.754170 0.078407 C 3.626364 14.304590 13.712963 -0.137243 C 3.284750 14.717837 0.147164 -0.060269 N 5.087421 12.187814 9.748467 -0.259113 N 3.320225 12.742278 8.571159 0.019447 N 8.051579 9.748467 12.187814 -0.259113 N 9.818775 8.571159 12.742278 0.019447 N 6.569500 9.213327 9.213327 -0.217584 N 11.656921 2.677187 5.116533 -0.259113 N 9.889725 2.122722 6.293841 0.019447 N 1.482079 5.116533 2.677187 -0.259113 N 3.249275 6.293841 2.122722 0.019447 N 0.000000 5.651673 5.651673 -0.217584 N 8.372171 12.549033 4.755314 -0.259113 N 6.604975 13.726341 5.309778 0.019447 N 11.336329 10.109686 2.315967 -0.259113 N -0.035475 9.555222 1.138659 0.019447 N 9.854250 13.084173 1.780827 -0.217584 N 1.802671 2.315967 10.109686 -0.259113 N 0.035475 1.138659 9.555222 0.019447 N 4.766829 4.755314 12.549033 -0.259113 N 6.534025 5.309778 13.726341 0.019447 N 3.284750 1.780827 13.084173 -0.217584 O 11.808019 12.774981 4.191930 -0.588135 O 11.135302 11.068479 5.422752 -0.554506 O 1.330981 4.191930 12.774981 -0.588135 O 2.003697 5.422752 11.068479 -0.554506 O 5.238519 2.090019 10.673070 -0.588135 O 4.565802 3.796521 9.442248 -0.554506 O 7.900481 10.673070 2.090019 -0.588135 O 8.573197 9.442248 3.796521 -0.554506 O 1.953769 3.240570 5.342481 -0.588135 O 1.281053 2.009748 3.635979 -0.554506 O 4.615731 9.522519 11.624430 -0.588135 O 5.288448 11.229021 12.855252 -0.554505 O 8.523269 11.624430 9.522519 -0.588135 O 7.850553 12.855252 11.229021 -0.554505 O 11.185231 5.342481 3.240570 -0.588135 O 11.857947 3.635979 2.009748 -0.554506 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 6.569500 10.859328 10.859328 0.788916 183.244300 0.44142995E+04 0.16878205E+06 25.659244 21.642676 1.097619 2.025820 0.997035 81.415864 220.203391 0.402578 0.397916 -1.181412 -0.000000 0.061378 0.061378 0.086801 0.070057 -0.070057 0.022426 0.015634 -0.015633 -0.109494 0.017215 0.092279 30.665222 35.925431 -2.339711 2.339709 28.035115 -8.055741 28.035119 0.000003 2 Cd 0.000000 4.005672 4.005672 0.788916 183.244333 0.44142994E+04 0.16878204E+06 25.659247 21.642676 1.097619 2.025820 0.997035 81.415864 220.203394 0.402578 0.397916 -1.181412 0.000000 -0.061378 -0.061378 0.086801 -0.070057 0.070057 0.022426 0.015634 -0.015634 -0.109494 0.017215 0.092279 30.665229 35.925450 2.339714 -2.339714 28.035119 -8.055745 28.035119 0.000003 3 Cd 9.854250 11.438172 3.426828 0.788916 183.244282 0.44142994E+04 0.16878204E+06 25.659243 21.642675 1.097619 2.025820 0.997035 81.415864 220.203393 0.402578 0.397916 -1.181412 0.000000 -0.061378 0.061378 0.086801 0.070057 0.070057 -0.022426 0.015634 -0.015634 -0.109494 0.017215 0.092279 30.665219 35.925429 -2.339710 -2.339709 28.035114 8.055739 28.035116 0.000003 4 Cd 3.284750 3.426828 11.438172 0.788916 183.244282 0.44142994E+04 0.16878204E+06 25.659243 21.642675 1.097619 2.025820 0.997035 81.415864 220.203393 0.402578 0.397916 -1.181412 0.000000 0.061378 -0.061378 0.086801 -0.070057 -0.070057 -0.022426 0.015633 -0.015634 -0.109494 0.017215 0.092279 30.665219 35.925429 2.339711 2.339708 28.035112 8.055739 28.035117 0.000003 5 H 5.501299 14.173777 10.212255 0.127441 1.025975 0.71395339E+01 0.68934596E+02 1.752844 1.617932 -1.143585 2.348309 0.996454 3.585646 10.346905 0.461378 1.374934 -0.688142 0.025443 0.028524 0.025701 0.046060 0.002356 0.011565 0.002574 -0.007660 -0.013183 -0.014667 0.003628 0.011039 1.818759 1.907834 0.412705 0.272995 1.893174 0.300643 1.655270 0.000001 6 H 3.546216 14.784729 8.872918 0.132712 0.922893 0.65322571E+01 0.61999991E+02 1.658562 1.567801 -1.241041 2.304747 0.994817 3.634216 10.572112 0.457328 1.411075 -0.680218 -0.006538 0.044518 -0.001452 0.045019 0.004367 0.011651 0.002481 -0.020566 -0.039588 -0.021028 0.002411 0.018617 1.687642 1.523884 -0.307425 0.077123 2.132007 -0.092586 1.407034 0.000000 7 H 3.933817 10.824693 8.856567 0.111207 1.229881 0.92538864E+01 0.94039796E+02 1.886836 1.775669 -1.128710 2.351925 0.996140 3.560114 10.078664 0.471723 1.277707 -0.710533 -0.003877 -0.054247 -0.004045 0.054535 0.001515 0.012395 0.004983 -0.028935 -0.043192 -0.023940 0.001214 0.022726 1.901903 1.628037 0.040594 0.088525 2.572125 0.102781 1.505548 0.000000 8 H 2.577872 14.127696 6.534654 0.116667 0.989339 0.72513258E+01 0.70994292E+02 1.760725 1.665082 -1.531004 2.150766 0.991518 4.015598 12.056672 0.436330 1.433788 -0.674179 0.020287 0.023745 -0.008355 0.032330 0.005291 0.007399 -0.007021 0.004173 -0.005753 -0.013490 0.005114 0.008376 1.799774 1.963824 0.498760 -0.105480 1.888272 -0.200924 1.547227 -0.000001 9 H 0.730528 13.842288 5.126939 0.120836 1.040012 0.76803667E+01 0.75372890E+02 1.751915 1.664486 -1.224682 2.305235 0.994827 3.665867 10.595864 0.461385 1.352725 -0.692322 -0.004804 0.024944 -0.030450 0.039654 0.003015 0.001434 -0.010951 -0.009868 0.006760 -0.010271 -0.003814 0.014085 1.780511 1.616127 -0.045864 0.150596 1.795007 -0.402754 1.930398 0.000001 10 H 12.696216 10.713206 7.340337 0.116096 1.085522 0.78046929E+01 0.76227771E+02 1.748719 1.635576 -1.025704 2.394722 0.997332 3.517325 9.855047 0.487901 1.285337 -0.707417 -0.027236 -0.027831 0.010114 0.040233 0.009773 -0.002625 -0.010663 -0.007667 -0.002686 -0.012229 -0.004805 0.017034 1.798541 1.802181 0.409126 0.002239 2.124998 -0.057204 1.468444 0.000001 11 H 1.430837 10.958478 8.713863 0.128933 1.000308 0.71701112E+01 0.67740368E+02 1.587574 1.517809 -0.851384 2.483278 0.999363 3.175597 8.413482 0.538077 1.204869 -0.727651 0.001424 -0.024867 0.027952 0.037439 0.007104 0.004916 -0.012337 -0.002370 0.004959 -0.016425 0.002926 0.013499 1.599822 1.433282 -0.030410 0.172757 1.637030 -0.379728 1.729153 -0.000000 12 H 5.999267 7.796692 10.424825 0.086294 1.141756 0.80651455E+01 0.80257616E+02 1.864589 1.700142 -1.394467 2.204057 0.992952 3.961106 11.592891 0.457976 1.343970 -0.692277 -0.019964 -0.008076 0.040336 0.045725 0.006835 -0.005940 -0.000507 -0.013674 0.015091 -0.013708 0.004198 0.009510 1.954459 1.517431 0.079589 -0.343941 1.643246 -0.250579 2.702700 0.000001 13 H 6.030801 5.993568 8.810486 0.137244 1.010158 0.68520681E+01 0.65098676E+02 1.688791 1.547825 -1.197314 2.322287 0.996466 3.503560 9.837819 0.491702 1.311153 -0.700471 -0.010089 -0.034456 0.010974 0.037543 0.000288 -0.003231 -0.002141 -0.018531 0.035043 -0.015490 0.002915 0.012575 1.763950 1.319709 0.210208 -0.087157 2.505762 -0.162096 1.466380 0.000001 14 H 7.637701 10.212255 14.173777 0.127442 1.025974 0.71395298E+01 0.68934553E+02 1.752844 1.617932 -1.143585 2.348309 0.996454 3.585645 10.346905 0.461378 1.374935 -0.688142 -0.025443 0.025701 0.028524 0.046060 -0.011565 -0.002356 0.002574 0.002762 0.018081 -0.014667 0.003628 0.011039 1.818759 1.907834 -0.272995 -0.412705 1.655270 0.300643 1.893174 0.000001 15 H 9.592784 8.872918 14.784729 0.132712 0.922893 0.65322563E+01 0.61999983E+02 1.658562 1.567801 -1.241041 2.304747 0.994817 3.634216 10.572113 0.457328 1.411075 -0.680218 0.006538 -0.001452 0.044518 0.045019 -0.011651 -0.004367 0.002481 0.009511 0.050643 -0.021028 0.002411 0.018617 1.687642 1.523884 -0.077123 0.307425 1.407034 -0.092586 2.132007 0.000000 16 H 9.205183 8.856567 10.824693 0.111207 1.229881 0.92538819E+01 0.94039747E+02 1.886836 1.775670 -1.128709 2.351925 0.996140 3.560113 10.078664 0.471723 1.277708 -0.710532 0.003877 -0.004045 -0.054247 0.054535 -0.012395 -0.001515 0.004983 0.007129 0.064998 -0.023940 0.001214 0.022726 1.901903 1.628037 -0.088525 -0.040594 1.505548 0.102781 2.572125 0.000000 17 H 10.561128 6.534654 14.127696 0.116667 0.989338 0.72513203E+01 0.70994227E+02 1.760724 1.665081 -1.531004 2.150766 0.991518 4.015597 12.056670 0.436330 1.433788 -0.674179 -0.020287 -0.008355 0.023745 0.032330 -0.007399 -0.005291 -0.007021 0.004963 -0.003382 -0.013490 0.005114 0.008376 1.799774 1.963823 0.105480 -0.498760 1.547227 -0.200924 1.888271 -0.000001 18 H 12.408472 5.126939 13.842288 0.120836 1.040012 0.76803667E+01 0.75372890E+02 1.751915 1.664486 -1.224681 2.305236 0.994827 3.665867 10.595864 0.461385 1.352725 -0.692322 0.004804 -0.030450 0.024944 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1.229880 0.92538759E+01 0.94039669E+02 1.886835 1.775669 -1.128710 2.351925 0.996140 3.560114 10.078665 0.471723 1.277708 -0.710532 0.003877 0.004045 0.054247 0.054535 0.012395 0.001515 0.004983 0.007129 0.064998 -0.023940 0.001214 0.022726 1.901902 1.628036 0.088525 0.040594 1.505547 0.102780 2.572124 0.000000 36 H 3.991628 8.330346 0.737304 0.116667 0.989338 0.72513184E+01 0.70994207E+02 1.760724 1.665081 -1.531004 2.150766 0.991518 4.015597 12.056671 0.436330 1.433789 -0.674179 -0.020287 0.008355 -0.023745 0.032330 0.007399 0.005291 -0.007021 0.004963 -0.003382 -0.013490 0.005114 0.008376 1.799774 1.963824 -0.105480 0.498760 1.547227 -0.200924 1.888272 -0.000001 37 H 5.838972 9.738062 1.022712 0.120836 1.040013 0.76803754E+01 0.75372997E+02 1.751916 1.664487 -1.224682 2.305235 0.994827 3.665867 10.595865 0.461385 1.352725 -0.692322 0.004804 0.030450 -0.024944 0.039654 0.001434 0.003015 -0.010951 -0.008314 0.011422 -0.010271 -0.003814 0.014085 1.780512 1.616128 0.150596 -0.045864 1.930399 -0.402755 1.795008 0.000001 38 H 7.012284 7.524663 4.151795 0.116096 1.085522 0.78046935E+01 0.76227778E+02 1.748720 1.635576 -1.025703 2.394722 0.997332 3.517324 9.855044 0.487901 1.285337 -0.707417 0.027236 -0.010114 0.027831 0.040233 -0.002625 0.009773 -0.010663 -0.002490 0.012844 -0.012229 -0.004805 0.017034 1.798541 1.802180 0.002239 0.409126 1.468444 -0.057204 2.124999 0.000001 39 H 5.138663 6.151137 3.906522 0.128933 1.000307 0.71701021E+01 0.67740261E+02 1.587573 1.517808 -0.851383 2.483279 0.999363 3.175596 8.413478 0.538077 1.204869 -0.727651 -0.001424 -0.027952 0.024867 0.037439 0.004916 0.007104 -0.012337 -0.003665 0.001076 -0.016425 0.002926 0.013499 1.599821 1.433281 0.172757 -0.030410 1.729153 -0.379728 1.637028 -0.000000 40 H 0.570233 4.440176 7.068308 0.086294 1.141756 0.80651374E+01 0.80257518E+02 1.864589 1.700142 -1.394467 2.204057 0.992952 3.961106 11.592891 0.457976 1.343970 -0.692277 0.019964 -0.040336 0.008076 0.045725 -0.005940 0.006835 -0.000507 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1.760724 1.665081 -1.531004 2.150766 0.991518 4.015597 12.056671 0.436330 1.433789 -0.674179 0.020287 0.008355 0.023745 0.032330 -0.007399 0.005291 0.007021 0.004963 -0.003382 -0.013490 0.005114 0.008376 1.799774 1.963824 0.105479 0.498760 1.547227 0.200924 1.888271 -0.000001 47 H 4.015278 2.305562 6.409788 0.120837 1.040012 0.76803734E+01 0.75372968E+02 1.751915 1.664486 -1.224681 2.305236 0.994827 3.665866 10.595860 0.461385 1.352724 -0.692322 -0.004804 0.030450 0.024944 0.039654 -0.001434 0.003015 0.010951 -0.008314 0.011422 -0.010271 -0.003814 0.014085 1.780511 1.616128 -0.150596 -0.045864 1.930398 0.402754 1.795007 0.000001 48 H 2.841966 0.092163 3.280706 0.116096 1.085522 0.78046881E+01 0.76227715E+02 1.748719 1.635576 -1.025703 2.394722 0.997332 3.517324 9.855045 0.487901 1.285337 -0.707417 -0.027236 -0.010114 -0.027831 0.040233 0.002625 0.009773 0.010663 -0.002490 0.012844 -0.012229 -0.004805 0.017034 1.798541 1.802181 -0.002239 0.409125 1.468444 0.057204 2.124998 0.000001 49 H 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74.480027 0.698379 0.360379 -1.138431 0.015132 -0.019122 0.021431 0.032464 0.001740 -0.045080 -0.017703 -0.077676 0.037806 -0.070285 0.018676 0.051609 9.328407 7.916836 3.212477 -0.607529 11.766297 -1.873537 8.302089 0.000001 208 O 8.573197 9.442248 3.796521 -0.554506 31.334686 0.49907012E+03 0.11754510E+05 7.792874 6.863348 0.719104 2.286641 0.997592 27.165444 70.255039 0.734719 0.353950 -1.145144 0.007964 0.030846 -0.020528 0.037898 -0.025610 0.023585 0.034428 0.080670 0.059756 -0.074629 0.025284 0.049345 8.422475 9.835444 1.280698 2.423247 6.738545 0.296979 8.693437 0.000003 209 O 1.953769 3.240570 5.342481 -0.588135 35.229927 0.56573723E+03 0.13767971E+05 8.526672 7.373463 0.485506 2.196366 0.996010 28.204387 74.480029 0.698379 0.360379 -1.138432 -0.015132 -0.019122 -0.021431 0.032464 -0.001740 -0.045080 0.017703 -0.077676 0.037805 -0.070285 0.018676 0.051609 9.328408 7.916837 -3.212479 -0.607529 11.766297 1.873536 8.302089 0.000001 210 O 1.281053 2.009748 3.635979 -0.554506 31.334691 0.49907013E+03 0.11754510E+05 7.792875 6.863348 0.719104 2.286641 0.997592 27.165444 70.255039 0.734719 0.353950 -1.145144 -0.007964 0.030846 0.020528 0.037898 0.025610 0.023585 -0.034428 0.080670 0.059756 -0.074629 0.025284 0.049345 8.422477 9.835448 -1.280698 2.423249 6.738546 -0.296979 8.693439 0.000003 211 O 4.615731 9.522519 11.624430 -0.588135 35.229924 0.56573725E+03 0.13767971E+05 8.526671 7.373463 0.485506 2.196366 0.996010 28.204388 74.480032 0.698379 0.360379 -1.138432 0.015132 0.021431 0.019122 0.032464 -0.045080 -0.001740 0.017703 -0.057741 0.097611 -0.070285 0.018676 0.051609 9.328406 7.916835 -0.607528 -3.212476 8.302088 1.873536 11.766295 0.000001 212 O 5.288448 11.229021 12.855252 -0.554505 31.334691 0.49907029E+03 0.11754514E+05 7.792874 6.863349 0.719104 2.286641 0.997592 27.165443 70.255034 0.734719 0.353950 -1.145145 0.007964 -0.020527 -0.030846 0.037898 0.023585 0.025610 -0.034428 0.010457 -0.150883 -0.074629 0.025284 0.049345 8.422476 9.835449 2.423247 -1.280697 8.693434 -0.296979 6.738546 0.000003 213 O 8.523269 11.624430 9.522519 -0.588135 35.229922 0.56573716E+03 0.13767969E+05 8.526670 7.373462 0.485506 2.196366 0.996010 28.204386 74.480024 0.698379 0.360379 -1.138432 -0.015132 0.019122 0.021431 0.032464 0.001740 0.045080 0.017703 -0.077676 0.037806 -0.070285 0.018676 0.051609 9.328406 7.916834 3.212476 0.607529 11.766294 1.873537 8.302088 0.000001 214 O 7.850553 12.855252 11.229021 -0.554505 31.334683 0.49907006E+03 0.11754508E+05 7.792873 6.863348 0.719104 2.286641 0.997592 27.165443 70.255035 0.734719 0.353950 -1.145144 -0.007964 -0.030846 -0.020527 0.037898 -0.025610 -0.023585 -0.034428 0.080670 0.059756 -0.074629 0.025284 0.049345 8.422475 9.835444 1.280698 -2.423247 6.738545 -0.296979 8.693436 0.000003 215 O 11.185231 5.342481 3.240570 -0.588135 35.229926 0.56573722E+03 0.13767970E+05 8.526671 7.373463 0.485506 2.196366 0.996010 28.204387 74.480028 0.698379 0.360379 -1.138432 0.015132 -0.021431 -0.019122 0.032464 0.045080 0.001740 0.017703 -0.057741 0.097611 -0.070285 0.018676 0.051609 9.328407 7.916836 0.607529 3.212478 8.302088 1.873536 11.766297 0.000001 216 O 11.857947 3.635979 2.009748 -0.554506 31.334691 0.49907013E+03 0.11754510E+05 7.792875 6.863348 0.719104 2.286641 0.997592 27.165444 70.255039 0.734719 0.353950 -1.145144 0.007964 0.020528 0.030846 0.037898 -0.023585 -0.025610 -0.034428 0.010457 -0.150883 -0.074629 0.025284 0.049345 8.422477 9.835448 -2.423249 1.280698 8.693439 -0.296979 6.738546 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000197 The total net atomic charge of the unit cell is -0.000008 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= 43762 The rms potential error without charges in kcal/mol is= 4.27861 The rms potential error with partial charges in kcal/mol is= 1.26471 The RRMSE value at monopole order= 0.29559 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.25598 The RRMSE value at monopole order with cloud penetration is= 0.29355 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42668 The RRMSE value at dipole order= 0.09972 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41108 The RRMSE value at dipole order with cloud penetration= 0.09608 ****************************************************** 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.