300 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 20.487000 0.000000 0.000000 }, { 0.000000 20.487000 0.000000 }, { 0.000000 0.000000 20.487000 }] Cd 2.560875 12.804375 17.926125 1.159729 Cd 7.682625 7.682625 7.682625 1.159729 Cd 17.926125 2.560875 12.804375 1.159729 Cd 12.804375 17.926125 2.560875 1.159729 Cd 0.496195 10.739695 19.990805 1.090443 Cd 9.747305 9.747305 9.747305 1.090443 Cd 19.990805 0.496195 10.739695 1.090443 Cd 10.739695 19.990805 0.496195 1.090443 Cd 5.617945 5.617945 5.617945 1.090443 Cd 4.625555 14.869055 15.861445 1.090443 Cd 15.861445 4.625555 14.869055 1.090443 Cd 14.869055 15.861445 4.625555 1.090443 H 1.536525 7.373271 16.430574 0.122061 H 5.414714 9.335926 14.810052 0.120012 H 4.269491 10.315204 16.573983 0.121772 H 8.706975 13.113729 6.187074 0.122061 H 4.828786 11.151074 4.566552 0.120012 H 5.974009 10.171795 6.330483 0.121772 H 18.950475 17.616771 14.299926 0.122061 H 15.072286 19.579426 15.920448 0.120012 H 16.217509 0.071705 14.156517 0.121772 H 11.780025 2.870229 4.056426 0.122061 H 15.658214 0.907574 5.676948 0.120012 H 14.512991 20.415295 3.913017 0.121772 H 16.430574 1.536525 7.373271 0.122062 H 14.810052 5.414714 9.335926 0.120012 H 16.573983 4.269491 10.315204 0.121772 H 6.187074 8.706975 13.113729 0.122062 H 4.566552 4.828786 11.151074 0.120012 H 6.330483 5.974009 10.171795 0.121772 H 14.299926 18.950475 17.616771 0.122062 H 15.920448 15.072286 19.579426 0.120012 H 14.156517 16.217509 0.071705 0.121772 H 4.056426 11.780025 2.870229 0.122062 H 5.676948 15.658214 0.907574 0.120012 H 3.913017 14.512991 20.415295 0.121772 H 7.373271 16.430574 1.536525 0.122062 H 9.335926 14.810052 5.414714 0.120012 H 10.315204 16.573983 4.269491 0.121772 H 13.113729 6.187074 8.706975 0.122062 H 11.151074 4.566552 4.828786 0.120012 H 10.171795 6.330483 5.974009 0.121772 H 17.616771 14.299926 18.950475 0.122062 H 19.579426 15.920448 15.072286 0.120012 H 0.071705 14.156517 16.217509 0.121772 H 2.870229 4.056426 11.780025 0.122062 H 0.907574 5.676948 15.658214 0.120012 H 20.415295 3.913017 14.512991 0.121772 H 2.251521 6.658275 9.178176 0.122061 H 4.214176 10.536464 10.798698 0.120012 H 5.193454 9.391241 9.034767 0.121772 H 7.991979 13.828725 19.421676 0.122061 H 6.029324 9.950536 0.555198 0.120012 H 5.050046 11.095759 19.278267 0.121772 H 12.495021 3.585225 11.308824 0.122061 H 14.457676 20.194036 9.688302 0.120012 H 15.436954 0.852259 11.452233 0.121772 H 18.235479 16.901775 1.065324 0.122061 H 16.272824 0.292964 19.931802 0.120012 H 15.293545 19.634741 1.208733 0.121772 H 16.901775 1.065324 18.235479 0.122062 H 0.292964 19.931802 16.272824 0.120012 H 19.634741 1.208733 15.293545 0.121772 H 3.585225 11.308824 12.495021 0.122062 H 20.194036 9.688302 14.457676 0.120012 H 0.852259 11.452233 15.436954 0.121772 H 13.828725 19.421676 7.991979 0.122062 H 9.950536 0.555198 6.029324 0.120012 H 11.095759 19.278267 5.050046 0.121772 H 6.658275 9.178176 2.251521 0.122062 H 10.536464 10.798698 4.214176 0.120012 H 9.391241 9.034767 5.193454 0.121772 H 11.308824 12.495021 3.585225 0.122062 H 9.688302 14.457676 20.194036 0.120012 H 11.452233 15.436954 0.852259 0.121772 H 1.065324 18.235479 16.901775 0.122062 H 19.931802 16.272824 0.292964 0.120012 H 1.208733 15.293545 19.634741 0.121772 H 9.178176 2.251521 6.658275 0.122062 H 10.798698 4.214176 10.536464 0.120012 H 9.034767 5.193454 9.391241 0.121772 H 19.421676 7.991979 13.828725 0.122062 H 0.555198 6.029324 9.950536 0.120012 H 19.278267 5.050046 11.095759 0.121772 C 2.050749 9.585867 17.751985 0.648271 C 2.788281 8.940527 16.676418 -0.027213 C 2.312982 7.766622 16.104831 -0.162652 C 3.001345 7.180693 15.047702 0.025466 C 4.162958 7.768670 14.562160 0.039508 C 4.638257 8.942576 15.133747 -0.138278 C 3.951942 9.528504 16.190876 -0.084332 C 8.192751 10.901133 7.508485 0.648271 C 7.455219 11.546473 6.432918 -0.027213 C 7.930518 12.720378 5.861331 -0.162652 C 7.242154 13.306306 4.804201 0.025466 C 6.080542 12.718330 4.318660 0.039508 C 5.605243 11.544424 4.890247 -0.138278 C 6.291558 10.958496 5.947376 -0.084332 C 18.436251 19.829367 12.978514 0.648271 C 17.698719 19.184027 14.054082 -0.027213 C 18.174018 18.010122 14.625669 -0.162652 C 17.485654 17.424193 15.682798 0.025466 C 16.324042 18.012170 16.168340 0.039508 C 15.848743 19.186075 15.596753 -0.138278 C 16.535058 19.772004 14.539624 -0.084332 C 12.294249 0.657633 2.735014 0.648271 C 13.031781 1.302973 3.810582 -0.027213 C 12.556482 2.476878 4.382169 -0.162652 C 13.244845 3.062806 5.439298 0.025466 C 14.406458 2.474830 5.924840 0.039508 C 14.881757 1.300924 5.353253 -0.138278 C 14.195442 0.714996 4.296124 -0.084332 C 17.751985 2.050749 9.585867 0.648271 C 16.676418 2.788281 8.940527 -0.027214 C 16.104831 2.312982 7.766622 -0.162652 C 15.047702 3.001345 7.180693 0.025466 C 14.562160 4.162958 7.768670 0.039508 C 15.133747 4.638257 8.942576 -0.138278 C 16.190876 3.951942 9.528504 -0.084332 C 7.508485 8.192751 10.901133 0.648271 C 6.432918 7.455219 11.546473 -0.027214 C 5.861331 7.930518 12.720378 -0.162652 C 4.804201 7.242154 13.306306 0.025466 C 4.318660 6.080542 12.718330 0.039508 C 4.890247 5.605243 11.544424 -0.138278 C 5.947376 6.291558 10.958496 -0.084332 C 12.978514 18.436251 19.829367 0.648271 C 14.054082 17.698719 19.184027 -0.027213 C 14.625669 18.174018 18.010122 -0.162652 C 15.682798 17.485654 17.424193 0.025466 C 16.168340 16.324042 18.012170 0.039508 C 15.596753 15.848743 19.186075 -0.138278 C 14.539624 16.535058 19.772004 -0.084332 C 2.735014 12.294249 0.657633 0.648271 C 3.810582 13.031781 1.302973 -0.027213 C 4.382169 12.556482 2.476878 -0.162652 C 5.439298 13.244845 3.062806 0.025466 C 5.924840 14.406458 2.474830 0.039508 C 5.353253 14.881757 1.300924 -0.138278 C 4.296124 14.195442 0.714996 -0.084332 C 9.585867 17.751985 2.050749 0.648271 C 8.940527 16.676418 2.788281 -0.027214 C 7.766622 16.104831 2.312982 -0.162652 C 7.180693 15.047702 3.001345 0.025466 C 7.768670 14.562160 4.162958 0.039508 C 8.942576 15.133747 4.638257 -0.138278 C 9.528504 16.190876 3.951942 -0.084332 C 10.901133 7.508485 8.192751 0.648271 C 11.546473 6.432918 7.455219 -0.027213 C 12.720378 5.861331 7.930518 -0.162652 C 13.306306 4.804201 7.242154 0.025466 C 12.718330 4.318660 6.080542 0.039508 C 11.544424 4.890247 5.605243 -0.138278 C 10.958496 5.947376 6.291558 -0.084332 C 19.829367 12.978514 18.436251 0.648271 C 19.184027 14.054082 17.698719 -0.027213 C 18.010122 14.625669 18.174018 -0.162652 C 17.424193 15.682798 17.485654 0.025466 C 18.012170 16.168340 16.324042 0.039508 C 19.186075 15.596753 15.848743 -0.138278 C 19.772004 14.539624 16.535058 -0.084332 C 0.657633 2.735014 12.294249 0.648271 C 1.302973 3.810582 13.031781 -0.027213 C 2.476878 4.382169 12.556482 -0.162652 C 3.062806 5.439298 13.244845 0.025466 C 2.474830 5.924840 14.406458 0.039508 C 1.300924 5.353253 14.881757 -0.138278 C 0.714996 4.296124 14.195442 -0.084332 C 4.464117 7.172499 7.856764 0.648271 C 3.818777 7.910031 8.932332 -0.027213 C 2.644872 7.434732 9.503919 -0.162652 C 2.058943 8.123095 10.561048 0.025466 C 2.646920 9.284708 11.046590 0.039508 C 3.820825 9.760007 10.475003 -0.138278 C 4.406754 9.073692 9.417874 -0.084332 C 5.779383 13.314501 18.100264 0.648271 C 6.424723 12.576969 19.175832 -0.027214 C 7.598628 13.052268 19.747419 -0.162652 C 8.184556 12.363904 0.317548 0.025466 C 7.596580 11.202292 0.803090 0.039508 C 6.422674 10.726993 0.231503 -0.138278 C 5.836746 11.413308 19.661374 -0.084332 C 14.707617 3.071001 12.630235 0.648271 C 14.062277 2.333469 11.554668 -0.027213 C 12.888372 2.808768 10.983081 -0.162652 C 12.302444 2.120404 9.925951 0.025466 C 12.890420 0.958792 9.440410 0.039508 C 14.064325 0.483493 10.011997 -0.138278 C 14.650254 1.169808 11.069126 -0.084332 C 16.022883 17.415999 2.386735 0.648271 C 16.668223 18.153531 1.311168 -0.027213 C 17.842128 17.678232 0.739581 -0.162652 C 18.428057 18.366595 20.169451 0.025466 C 17.840080 19.528208 19.683910 0.039508 C 16.666174 20.003507 20.255497 -0.138278 C 16.080246 19.317192 0.825626 -0.084332 C 17.415999 2.386735 16.022883 0.648271 C 18.153531 1.311168 16.668223 -0.027213 C 17.678232 0.739581 17.842128 -0.162652 C 18.366595 20.169451 18.428057 0.025466 C 19.528208 19.683910 17.840080 0.039508 C 20.003507 20.255497 16.666174 -0.138278 C 19.317192 0.825626 16.080246 -0.084332 C 3.071001 12.630235 14.707617 0.648271 C 2.333469 11.554668 14.062277 -0.027213 C 2.808768 10.983081 12.888372 -0.162652 C 2.120404 9.925951 12.302444 0.025466 C 0.958792 9.440410 12.890420 0.039508 C 0.483493 10.011997 14.064325 -0.138278 C 1.169808 11.069126 14.650254 -0.084332 C 13.314501 18.100264 5.779383 0.648271 C 12.576969 19.175832 6.424723 -0.027213 C 13.052268 19.747419 7.598628 -0.162652 C 12.363904 0.317548 8.184556 0.025466 C 11.202292 0.803090 7.596580 0.039508 C 10.726993 0.231503 6.422674 -0.138278 C 11.413308 19.661374 5.836746 -0.084332 C 7.172499 7.856764 4.464117 0.648271 C 7.910031 8.932332 3.818777 -0.027213 C 7.434732 9.503919 2.644872 -0.162652 C 8.123095 10.561048 2.058943 0.025466 C 9.284708 11.046590 2.646920 0.039508 C 9.760007 10.475003 3.820825 -0.138278 C 9.073692 9.417874 4.406754 -0.084332 C 12.630235 14.707617 3.071001 0.648271 C 11.554668 14.062277 2.333469 -0.027213 C 10.983081 12.888372 2.808768 -0.162652 C 9.925951 12.302444 2.120404 0.025466 C 9.440410 12.890420 0.958792 0.039508 C 10.011997 14.064325 0.483493 -0.138278 C 11.069126 14.650254 1.169808 -0.084332 C 2.386735 16.022883 17.415999 0.648271 C 1.311168 16.668223 18.153531 -0.027213 C 0.739581 17.842128 17.678232 -0.162652 C 20.169451 18.428057 18.366595 0.025466 C 19.683910 17.840080 19.528208 0.039508 C 20.255497 16.666174 20.003507 -0.138278 C 0.825626 16.080246 19.317192 -0.084332 C 7.856764 4.464117 7.172499 0.648271 C 8.932332 3.818777 7.910031 -0.027213 C 9.503919 2.644872 7.434732 -0.162652 C 10.561048 2.058943 8.123095 0.025466 C 11.046590 2.646920 9.284708 0.039508 C 10.475003 3.820825 9.760007 -0.138278 C 9.417874 4.406754 9.073692 -0.084332 C 18.100264 5.779383 13.314501 0.648271 C 19.175832 6.424723 12.576969 -0.027213 C 19.747419 7.598628 13.052268 -0.162652 C 0.317548 8.184556 12.363904 0.025466 C 0.803090 7.596580 11.202292 0.039508 C 0.231503 6.422674 10.726993 -0.138278 C 19.661374 5.836746 11.413308 -0.084332 O 1.059178 9.268319 18.401423 -0.590777 O 2.655115 10.591779 18.096167 -0.630608 O 9.184322 11.218681 8.157923 -0.590777 O 7.588385 9.895221 7.852667 -0.630608 O 19.427822 19.511819 12.329077 -0.590777 O 17.831885 0.348279 12.634333 -0.630608 O 11.302678 0.975181 2.085577 -0.590777 O 12.898615 20.138721 2.390833 -0.630608 O 18.401423 1.059178 9.268319 -0.590777 O 18.096167 2.655115 10.591779 -0.630608 O 8.157923 9.184322 11.218681 -0.590777 O 7.852667 7.588385 9.895221 -0.630608 O 12.329077 19.427822 19.511819 -0.590777 O 12.634333 17.831885 0.348279 -0.630608 O 2.085577 11.302678 0.975181 -0.590777 O 2.390833 12.898615 20.138721 -0.630608 O 9.268319 18.401423 1.059178 -0.590777 O 10.591779 18.096167 2.655115 -0.630608 O 11.218681 8.157923 9.184322 -0.590777 O 9.895221 7.852667 7.588385 -0.630608 O 19.511819 12.329077 19.427822 -0.590777 O 0.348279 12.634333 17.831885 -0.630608 O 0.975181 2.085577 11.302678 -0.590777 O 20.138721 2.390833 12.898615 -0.630608 O 4.146569 6.180928 7.207327 -0.590777 O 5.470029 7.776865 7.512583 -0.630608 O 6.096931 14.306072 17.450827 -0.590777 O 4.773471 12.710135 17.756083 -0.630608 O 14.390069 4.062572 13.279673 -0.590777 O 15.713529 2.466635 12.974417 -0.630608 O 16.340431 16.424428 3.036173 -0.590777 O 15.016971 18.020365 2.730917 -0.630608 O 16.424428 3.036173 16.340431 -0.590777 O 18.020365 2.730917 15.016971 -0.630608 O 4.062572 13.279673 14.390069 -0.590777 O 2.466635 12.974417 15.713529 -0.630608 O 14.306072 17.450827 6.096931 -0.590777 O 12.710135 17.756083 4.773471 -0.630608 O 6.180928 7.207327 4.146569 -0.590777 O 7.776865 7.512583 5.470029 -0.630608 O 13.279673 14.390069 4.062572 -0.590777 O 12.974417 15.713529 2.466635 -0.630608 O 3.036173 16.340431 16.424428 -0.590777 O 2.730917 15.016971 18.020365 -0.630608 O 7.207327 4.146569 6.180928 -0.590777 O 7.512583 5.470029 7.776865 -0.630608 O 17.450827 6.096931 14.306072 -0.590777 O 17.756083 4.773471 12.710135 -0.630608 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 2.560875 12.804375 17.926125 1.159729 143.609097 0.28883710E+04 0.10003592E+06 22.546942 18.117423 0.684701 1.961766 0.999914 72.702058 191.547643 0.414985 0.426158 -1.153097 -0.000000 0.000000 -0.000000 0.000000 -0.072320 0.072320 0.072320 0.000000 0.000000 -0.144640 0.072320 0.072320 30.751965 30.751964 -5.843685 5.843682 30.751966 5.843686 30.751963 -0.000000 2 Cd 7.682625 7.682625 7.682625 1.159729 143.609096 0.28883709E+04 0.10003592E+06 22.546942 18.117423 0.684701 1.961766 0.999914 72.702058 191.547644 0.414985 0.426158 -1.153097 -0.000000 0.000000 0.000000 0.000000 -0.072320 -0.072320 -0.072320 -0.000000 -0.000000 -0.144640 0.072320 0.072320 30.751964 30.751964 -5.843684 -5.843684 30.751964 -5.843684 30.751964 -0.000000 3 Cd 17.926125 2.560875 12.804375 1.159729 143.609095 0.28883709E+04 0.10003592E+06 22.546942 18.117423 0.684701 1.961766 0.999914 72.702058 191.547644 0.414985 0.426158 -1.153097 0.000000 -0.000000 0.000000 0.000000 0.072320 0.072320 -0.072320 -0.000000 0.000000 -0.144640 0.072320 0.072320 30.751964 30.751964 5.843682 5.843686 30.751963 -5.843684 30.751967 -0.000000 4 Cd 12.804375 17.926125 2.560875 1.159729 143.609098 0.28883710E+04 0.10003592E+06 22.546942 18.117423 0.684701 1.961766 0.999914 72.702058 191.547643 0.414985 0.426158 -1.153097 0.000000 -0.000000 -0.000000 0.000000 0.072320 -0.072320 0.072320 -0.000000 -0.000000 -0.144640 0.072320 0.072320 30.751965 30.751967 5.843686 -5.843685 30.751964 5.843682 30.751963 -0.000000 5 Cd 0.496195 10.739695 19.990805 1.090443 109.322290 0.27692886E+04 0.94340021E+05 17.428833 16.297101 0.931013 2.045946 0.999107 71.632571 183.546849 0.499913 0.359653 -1.210296 -0.057238 -0.057238 0.057238 0.099139 0.062759 -0.062759 -0.062759 -0.000000 -0.000000 -0.062759 -0.062759 0.125518 19.270424 19.270423 -2.247223 2.247224 19.270424 2.247225 19.270424 -0.000003 6 Cd 9.747305 9.747305 9.747305 1.090443 109.322286 0.27692882E+04 0.94340003E+05 17.428832 16.297100 0.931013 2.045946 0.999107 71.632569 183.546838 0.499913 0.359653 -1.210296 0.057238 0.057238 0.057238 0.099139 0.062759 0.062759 0.062759 -0.000000 0.000000 -0.062759 -0.062759 0.125519 19.270423 19.270424 -2.247224 -2.247224 19.270423 -2.247224 19.270423 -0.000003 7 Cd 19.990805 0.496195 10.739695 1.090443 109.322277 0.27692882E+04 0.94340003E+05 17.428831 16.297100 0.931013 2.045946 0.999107 71.632570 183.546840 0.499913 0.359653 -1.210296 0.057238 -0.057238 -0.057238 0.099139 -0.062759 -0.062759 0.062759 0.000000 -0.000000 -0.062759 -0.062759 0.125519 19.270422 19.270422 2.247223 2.247225 19.270421 -2.247223 19.270422 -0.000003 8 Cd 10.739695 19.990805 0.496195 1.090443 109.322268 0.27692879E+04 0.94339990E+05 17.428830 16.297098 0.931013 2.045946 0.999107 71.632569 183.546833 0.499913 0.359653 -1.210296 -0.057238 0.057238 -0.057238 0.099139 -0.062759 0.062759 -0.062759 0.000000 -0.000000 -0.062759 -0.062759 0.125519 19.270420 19.270421 2.247225 -2.247223 19.270421 2.247224 19.270419 -0.000003 9 Cd 5.617945 5.617945 5.617945 1.090443 109.322268 0.27692881E+04 0.94340001E+05 17.428830 16.297099 0.931013 2.045946 0.999107 71.632569 183.546837 0.499913 0.359653 -1.210296 -0.057238 -0.057238 -0.057238 0.099139 0.062759 0.062759 0.062759 -0.000000 -0.000000 -0.062759 -0.062759 0.125519 19.270420 19.270420 -2.247223 -2.247224 19.270420 -2.247223 19.270420 -0.000003 10 Cd 4.625555 14.869055 15.861445 1.090443 109.322265 0.27692877E+04 0.94339982E+05 17.428830 16.297098 0.931013 2.045946 0.999107 71.632567 183.546826 0.499913 0.359653 -1.210296 0.057238 0.057238 -0.057238 0.099139 0.062759 -0.062759 -0.062759 -0.000000 -0.000000 -0.062759 -0.062759 0.125519 19.270420 19.270420 -2.247224 2.247223 19.270421 2.247223 19.270419 -0.000003 11 Cd 15.861445 4.625555 14.869055 1.090443 109.322291 0.27692885E+04 0.94340018E+05 17.428833 16.297101 0.931013 2.045946 0.999107 71.632571 183.546848 0.499913 0.359653 -1.210296 -0.057238 0.057238 0.057238 0.099139 -0.062759 -0.062759 0.062759 -0.000000 -0.000000 -0.062759 -0.062759 0.125518 19.270424 19.270423 2.247223 2.247224 19.270424 -2.247225 19.270425 -0.000003 12 Cd 14.869055 15.861445 4.625555 1.090443 109.322286 0.27692884E+04 0.94340011E+05 17.428832 16.297100 0.931013 2.045946 0.999107 71.632570 183.546843 0.499913 0.359653 -1.210296 0.057238 -0.057238 0.057238 0.099139 -0.062759 0.062759 -0.062759 -0.000000 0.000000 -0.062759 -0.062759 0.125518 19.270423 19.270424 2.247224 -2.247225 19.270422 2.247223 19.270424 -0.000003 13 H 1.536525 7.373271 16.430574 0.122061 1.118589 0.84519121E+01 0.83798944E+02 1.757453 1.683469 -1.063938 2.381749 0.997174 3.455196 9.599426 0.491288 1.257437 -0.714796 -0.030902 -0.015600 0.012799 0.036907 0.007144 -0.005913 -0.000468 0.005870 -0.011453 -0.008470 -0.002974 0.011444 1.790194 1.842245 0.378621 -0.140774 1.891481 0.120910 1.636855 0.000000 14 H 5.414714 9.335926 14.810052 0.120012 1.035302 0.75244821E+01 0.71744234E+02 1.612956 1.546016 -0.765585 2.520568 0.999771 3.159567 8.330914 0.539279 1.191194 -0.731832 0.031823 0.018766 -0.011109 0.038578 0.011377 -0.005857 0.006275 0.002757 -0.020517 -0.016042 0.001160 0.014882 1.630972 1.825364 0.158337 -0.282909 1.437345 0.093829 1.630206 0.000000 15 H 4.269491 10.315204 16.573983 0.121772 1.016460 0.69583879E+01 0.66501783E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016999 0.478952 1.338104 -0.695470 0.016763 0.035543 0.016548 0.042640 0.011517 -0.001729 0.002956 0.000255 -0.015600 -0.010869 -0.003287 0.014156 1.885615 1.517877 0.246440 0.184410 2.220515 0.686923 1.918454 0.000000 16 H 8.706975 13.113729 6.187074 0.122061 1.118589 0.84519106E+01 0.83798924E+02 1.757453 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599425 0.491288 1.257437 -0.714796 0.030902 0.015600 0.012799 0.036907 0.007144 0.005913 0.000468 0.005870 -0.011453 -0.008470 -0.002974 0.011444 1.790193 1.842245 0.378621 0.140774 1.891481 -0.120909 1.636855 0.000000 17 H 4.828786 11.151074 4.566552 0.120012 1.035302 0.75244821E+01 0.71744234E+02 1.612956 1.546016 -0.765585 2.520568 0.999771 3.159567 8.330914 0.539279 1.191194 -0.731832 -0.031823 -0.018766 -0.011109 0.038578 0.011377 0.005857 -0.006275 0.002757 -0.020517 -0.016042 0.001160 0.014882 1.630972 1.825364 0.158337 0.282909 1.437345 -0.093829 1.630206 0.000000 18 H 5.974009 10.171795 6.330483 0.121772 1.016461 0.69583934E+01 0.66501845E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 -0.016763 -0.035543 0.016548 0.042640 0.011517 0.001729 -0.002956 0.000255 -0.015600 -0.010869 -0.003287 0.014156 1.885616 1.517877 0.246440 -0.184410 2.220516 -0.686923 1.918454 0.000000 19 H 18.950475 17.616771 14.299926 0.122061 1.118589 0.84519119E+01 0.83798943E+02 1.757453 1.683469 -1.063937 2.381749 0.997174 3.455196 9.599426 0.491288 1.257437 -0.714796 0.030902 -0.015600 -0.012799 0.036907 -0.007144 -0.005913 0.000468 0.005870 -0.011453 -0.008470 -0.002974 0.011444 1.790194 1.842245 -0.378621 -0.140774 1.891481 -0.120909 1.636855 0.000000 20 H 15.072286 19.579426 15.920448 0.120012 1.035302 0.75244846E+01 0.71744260E+02 1.612955 1.546016 -0.765585 2.520568 0.999771 3.159567 8.330913 0.539279 1.191193 -0.731832 -0.031823 0.018766 0.011109 0.038578 -0.011377 -0.005857 -0.006275 0.002757 -0.020517 -0.016042 0.001160 0.014882 1.630972 1.825364 -0.158337 -0.282908 1.437345 -0.093829 1.630206 0.000000 21 H 16.217509 0.071705 14.156517 0.121772 1.016461 0.69583922E+01 0.66501830E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 -0.016763 0.035543 -0.016548 0.042640 -0.011517 -0.001729 -0.002956 0.000255 -0.015600 -0.010869 -0.003287 0.014156 1.885616 1.517877 -0.246440 0.184410 2.220516 -0.686923 1.918454 0.000000 22 H 11.780025 2.870229 4.056426 0.122061 1.118590 0.84519150E+01 0.83798980E+02 1.757453 1.683469 -1.063938 2.381749 0.997174 3.455197 9.599429 0.491288 1.257437 -0.714796 -0.030902 0.015600 -0.012799 0.036907 -0.007144 0.005913 -0.000468 0.005870 -0.011453 -0.008470 -0.002974 0.011444 1.790194 1.842245 -0.378621 0.140774 1.891481 0.120909 1.636856 0.000000 23 H 15.658214 0.907574 5.676948 0.120012 1.035302 0.75244806E+01 0.71744215E+02 1.612955 1.546015 -0.765585 2.520568 0.999771 3.159567 8.330913 0.539279 1.191194 -0.731832 0.031823 -0.018766 0.011109 0.038578 -0.011377 0.005857 0.006275 0.002757 -0.020517 -0.016042 0.001160 0.014882 1.630971 1.825363 -0.158337 0.282909 1.437345 0.093829 1.630206 0.000000 24 H 14.512991 20.415295 3.913017 0.121772 1.016461 0.69583934E+01 0.66501845E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 0.016763 -0.035543 -0.016548 0.042640 -0.011517 0.001729 0.002956 0.000255 -0.015600 -0.010869 -0.003287 0.014156 1.885616 1.517877 -0.246440 -0.184410 2.220516 0.686923 1.918455 0.000000 25 H 16.430574 1.536525 7.373271 0.122062 1.118589 0.84519112E+01 0.83798929E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599424 0.491288 1.257436 -0.714796 0.012799 -0.030902 -0.015600 0.036907 -0.005913 -0.000468 0.007144 -0.008662 -0.003078 -0.008470 -0.002974 0.011444 1.790193 1.636855 -0.140774 0.120909 1.842244 0.378621 1.891480 0.000000 26 H 14.810052 5.414714 9.335926 0.120012 1.035302 0.75244818E+01 0.71744228E+02 1.612955 1.546015 -0.765585 2.520568 0.999771 3.159567 8.330913 0.539279 1.191193 -0.731832 -0.011109 0.031823 0.018766 0.038578 -0.005857 0.006275 0.011377 -0.011637 0.006123 -0.016042 0.001160 0.014882 1.630971 1.630206 -0.282909 0.093829 1.825364 0.158337 1.437345 0.000000 27 H 16.573983 4.269491 10.315204 0.121772 1.016460 0.69583879E+01 0.66501783E+02 1.719779 1.575737 -1.025373 2.397324 0.997467 3.532755 10.016999 0.478952 1.338104 -0.695470 0.016548 0.016763 0.035543 0.042640 -0.001729 0.002956 0.011517 -0.007927 0.007418 -0.010869 -0.003287 0.014156 1.885615 1.918454 0.184410 0.686923 1.517877 0.246440 2.220515 0.000000 28 H 6.187074 8.706975 13.113729 0.122062 1.118589 0.84519110E+01 0.83798927E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599424 0.491288 1.257436 -0.714796 0.012799 0.030902 0.015600 0.036907 0.005913 0.000468 0.007144 -0.008662 -0.003078 -0.008470 -0.002974 0.011444 1.790193 1.636855 0.140774 -0.120909 1.842244 0.378621 1.891480 0.000000 29 H 4.566552 4.828786 11.151074 0.120012 1.035302 0.75244803E+01 0.71744209E+02 1.612955 1.546015 -0.765585 2.520568 0.999771 3.159567 8.330912 0.539279 1.191193 -0.731832 -0.011109 -0.031823 -0.018766 0.038578 0.005857 -0.006275 0.011377 -0.011637 0.006123 -0.016042 0.001160 0.014882 1.630971 1.630205 0.282909 -0.093829 1.825363 0.158337 1.437345 0.000000 30 H 6.330483 5.974009 10.171795 0.121772 1.016461 0.69583934E+01 0.66501845E+02 1.719779 1.575737 -1.025373 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 0.016548 -0.016763 -0.035543 0.042640 0.001729 -0.002956 0.011517 -0.007927 0.007418 -0.010869 -0.003287 0.014156 1.885616 1.918454 -0.184410 -0.686923 1.517877 0.246440 2.220516 0.000000 31 H 14.299926 18.950475 17.616771 0.122062 1.118589 0.84519111E+01 0.83798928E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599424 0.491288 1.257436 -0.714796 -0.012799 0.030902 -0.015600 0.036907 -0.005913 0.000468 -0.007144 -0.008662 -0.003078 -0.008470 -0.002974 0.011444 1.790193 1.636855 -0.140774 -0.120909 1.842244 -0.378621 1.891480 0.000000 32 H 15.920448 15.072286 19.579426 0.120012 1.035302 0.75244849E+01 0.71744266E+02 1.612956 1.546016 -0.765585 2.520568 0.999771 3.159567 8.330914 0.539279 1.191194 -0.731832 0.011109 -0.031823 0.018766 0.038578 -0.005857 -0.006275 -0.011377 -0.011637 0.006123 -0.016042 0.001160 0.014882 1.630972 1.630206 -0.282908 -0.093829 1.825364 -0.158337 1.437346 0.000000 33 H 14.156517 16.217509 0.071705 0.121772 1.016461 0.69583922E+01 0.66501830E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 -0.016548 -0.016763 0.035543 0.042640 -0.001729 -0.002956 -0.011517 -0.007927 0.007418 -0.010869 -0.003287 0.014156 1.885616 1.918454 0.184410 -0.686923 1.517877 -0.246440 2.220516 0.000000 34 H 4.056426 11.780025 2.870229 0.122062 1.118589 0.84519114E+01 0.83798931E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599424 0.491288 1.257436 -0.714796 -0.012799 -0.030902 0.015600 0.036907 0.005913 -0.000468 -0.007144 -0.008662 -0.003078 -0.008470 -0.002974 0.011444 1.790193 1.636855 0.140774 0.120909 1.842244 -0.378621 1.891480 0.000000 35 H 5.676948 15.658214 0.907574 0.120012 1.035302 0.75244818E+01 0.71744229E+02 1.612955 1.546015 -0.765585 2.520568 0.999771 3.159567 8.330913 0.539279 1.191193 -0.731832 0.011109 0.031823 -0.018766 0.038578 0.005857 0.006275 -0.011377 -0.011637 0.006123 -0.016042 0.001160 0.014882 1.630971 1.630206 0.282909 0.093829 1.825364 -0.158337 1.437345 0.000000 36 H 3.913017 14.512991 20.415295 0.121772 1.016461 0.69583922E+01 0.66501831E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 -0.016548 0.016763 -0.035543 0.042640 0.001729 0.002956 -0.011517 -0.007927 0.007418 -0.010869 -0.003287 0.014156 1.885616 1.918454 -0.184410 0.686923 1.517877 -0.246440 2.220515 0.000000 37 H 7.373271 16.430574 1.536525 0.122062 1.118589 0.84519110E+01 0.83798932E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599426 0.491288 1.257437 -0.714796 -0.015600 0.012799 -0.030902 0.036907 -0.000468 0.007144 -0.005913 0.002792 0.014532 -0.008470 -0.002974 0.011444 1.790193 1.891480 0.120910 0.378621 1.636855 -0.140774 1.842244 0.000000 38 H 9.335926 14.810052 5.414714 0.120012 1.035302 0.75244803E+01 0.71744209E+02 1.612955 1.546015 -0.765585 2.520568 0.999771 3.159567 8.330912 0.539279 1.191193 -0.731832 0.018766 -0.011109 0.031823 0.038578 0.006275 0.011377 -0.005857 0.008880 0.014394 -0.016042 0.001160 0.014882 1.630971 1.437344 0.093829 0.158337 1.630206 -0.282909 1.825363 0.000000 39 H 10.315204 16.573983 4.269491 0.121772 1.016460 0.69583879E+01 0.66501783E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016999 0.478952 1.338104 -0.695470 0.035543 0.016548 0.016763 0.042640 0.002956 0.011517 -0.001729 0.007673 0.008182 -0.010869 -0.003287 0.014156 1.885615 2.220515 0.686923 0.246440 1.918454 0.184410 1.517877 0.000000 40 H 13.113729 6.187074 8.706975 0.122062 1.118589 0.84519110E+01 0.83798927E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599424 0.491288 1.257436 -0.714796 0.015600 0.012799 0.030902 0.036907 0.000468 0.007144 0.005913 0.002792 0.014532 -0.008470 -0.002974 0.011444 1.790193 1.891480 -0.120909 0.378621 1.636855 0.140774 1.842244 0.000000 41 H 11.151074 4.566552 4.828786 0.120012 1.035302 0.75244824E+01 0.71744240E+02 1.612956 1.546016 -0.765585 2.520568 0.999771 3.159567 8.330915 0.539279 1.191194 -0.731832 -0.018766 -0.011109 -0.031823 0.038578 -0.006275 0.011377 0.005857 0.008880 0.014394 -0.016042 0.001160 0.014882 1.630972 1.437345 -0.093829 0.158337 1.630206 0.282909 1.825364 0.000000 42 H 10.171795 6.330483 5.974009 0.121772 1.016461 0.69583928E+01 0.66501839E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016999 0.478952 1.338104 -0.695470 -0.035543 0.016548 -0.016763 0.042640 -0.002956 0.011517 0.001729 0.007673 0.008182 -0.010869 -0.003287 0.014156 1.885616 2.220516 -0.686923 0.246440 1.918455 -0.184410 1.517877 0.000000 43 H 17.616771 14.299926 18.950475 0.122062 1.118589 0.84519110E+01 0.83798929E+02 1.757452 1.683468 -1.063937 2.381749 0.997174 3.455196 9.599425 0.491288 1.257437 -0.714796 -0.015600 -0.012799 0.030902 0.036907 0.000468 -0.007144 -0.005913 0.002792 0.014532 -0.008470 -0.002974 0.011444 1.790193 1.891480 -0.120909 -0.378621 1.636855 -0.140774 1.842244 0.000000 44 H 19.579426 15.920448 15.072286 0.120012 1.035302 0.75244834E+01 0.71744247E+02 1.612955 1.546016 -0.765585 2.520568 0.999771 3.159567 8.330913 0.539279 1.191193 -0.731832 0.018766 0.011109 -0.031823 0.038578 -0.006275 -0.011377 -0.005857 0.008880 0.014394 -0.016042 0.001160 0.014882 1.630971 1.437345 -0.093829 -0.158337 1.630206 -0.282908 1.825363 0.000000 45 H 0.071705 14.156517 16.217509 0.121772 1.016461 0.69583934E+01 0.66501844E+02 1.719779 1.575737 -1.025372 2.397324 0.997467 3.532755 10.016998 0.478952 1.338104 -0.695470 0.035543 -0.016548 -0.016763 0.042640 -0.002956 -0.011517 -0.001729 0.007673 0.008182 -0.010869 -0.003287 0.014156 1.885616 2.220516 -0.686923 -0.246440 1.918454 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7.300000 6.310256 0.620970 2.229029 0.999289 27.613605 70.572985 0.785288 0.341963 -1.153564 -0.026554 -0.048772 0.020457 0.059181 -0.041640 -0.023903 -0.027860 -0.081415 0.094219 -0.083498 0.025958 0.057540 7.768570 6.630645 0.338876 1.065439 8.286030 -3.109674 8.389035 0.000000 280 O 4.773471 12.710135 17.756083 -0.630608 44.506220 0.62087166E+03 0.15522956E+05 10.161857 7.780413 0.051766 2.049441 0.994995 29.025150 78.641197 0.670037 0.365624 -1.130102 0.049928 -0.024328 0.011628 0.056744 0.011864 -0.038016 0.074376 0.008324 -0.057183 -0.094779 0.021498 0.073281 14.039656 20.077355 2.440969 8.992334 8.773686 1.593374 13.267928 0.000000 281 O 14.390069 4.062572 13.279673 -0.590777 29.046830 0.43666330E+03 0.99596763E+04 7.300001 6.310257 0.620970 2.229030 0.999289 27.613604 70.572982 0.785288 0.341963 -1.153564 0.026554 -0.048772 -0.020457 0.059181 0.041640 -0.023903 0.027860 -0.081415 0.094219 -0.083498 0.025958 0.057540 7.768571 6.630646 -0.338874 1.065440 8.286029 3.109675 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0.008324 -0.057183 -0.094779 0.021498 0.073281 14.039663 20.077362 -2.440968 -8.992343 8.773687 1.593375 13.267939 0.000000 285 O 16.424428 3.036173 16.340431 -0.590777 29.046827 0.43666322E+03 0.99596739E+04 7.300000 6.310257 0.620970 2.229030 0.999289 27.613603 70.572976 0.785288 0.341963 -1.153564 0.048772 -0.020457 -0.026554 0.059181 -0.027860 0.041640 0.023903 -0.006402 -0.169231 -0.083498 0.025958 0.057540 7.768571 8.286028 -3.109675 -0.338874 8.389039 -1.065440 6.630645 0.000000 286 O 18.020365 2.730917 15.016971 -0.630608 44.506233 0.62087182E+03 0.15522961E+05 10.161859 7.780414 0.051766 2.049441 0.994995 29.025151 78.641198 0.670037 0.365624 -1.130102 0.024328 -0.011628 0.049928 0.056744 0.074376 -0.011864 0.038016 0.024429 0.041078 -0.094779 0.021498 0.073281 14.039662 8.773687 1.593375 -2.440968 13.267939 -8.992343 20.077361 0.000000 287 O 4.062572 13.279673 14.390069 -0.590777 29.046831 0.43666330E+03 0.99596763E+04 7.300001 6.310257 0.620970 2.229030 0.999289 27.613604 70.572982 0.785288 0.341963 -1.153564 -0.048772 -0.020457 0.026554 0.059181 0.027860 0.041640 -0.023903 -0.006402 -0.169231 -0.083498 0.025958 0.057540 7.768571 8.286029 3.109675 -0.338874 8.389039 1.065440 6.630646 0.000000 288 O 2.466635 12.974417 15.713529 -0.630608 44.506229 0.62087180E+03 0.15522960E+05 10.161858 7.780414 0.051766 2.049441 0.994995 29.025150 78.641197 0.670037 0.365624 -1.130102 -0.024328 -0.011628 -0.049928 0.056744 -0.074376 -0.011864 -0.038016 0.024429 0.041078 -0.094779 0.021498 0.073281 14.039661 8.773687 -1.593376 -2.440969 13.267937 8.992341 20.077359 0.000000 289 O 14.306072 17.450827 6.096931 -0.590777 29.046822 0.43666307E+03 0.99596698E+04 7.299999 6.310255 0.620970 2.229030 0.999289 27.613604 70.572979 0.785288 0.341963 -1.153564 -0.048772 0.020457 -0.026554 0.059181 -0.027860 -0.041640 -0.023903 -0.006402 -0.169231 -0.083498 0.025958 0.057540 7.768569 8.286029 -3.109673 0.338876 8.389034 1.065438 6.630644 0.000000 290 O 12.710135 17.756083 4.773471 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2.049441 0.994995 29.025151 78.641199 0.670037 0.365624 -1.130102 0.011628 -0.049928 0.024328 0.056744 0.038016 -0.074376 0.011864 -0.032754 0.016105 -0.094779 0.021498 0.073281 14.039657 13.267929 -8.992335 -1.593374 20.077355 2.440970 8.773686 0.000000 299 O 17.450827 6.096931 14.306072 -0.590777 29.046827 0.43666317E+03 0.99596727E+04 7.300000 6.310256 0.620970 2.229029 0.999289 27.613605 70.572986 0.785288 0.341963 -1.153564 0.020457 -0.026554 -0.048772 0.059181 -0.023903 -0.027860 -0.041640 0.087817 0.075013 -0.083498 0.025958 0.057540 7.768571 8.389035 1.065439 -3.109674 6.630646 0.338876 8.286031 0.000000 300 O 17.756083 4.773471 12.710135 -0.630608 44.506221 0.62087168E+03 0.15522956E+05 10.161856 7.780413 0.051766 2.049441 0.994995 29.025151 78.641198 0.670037 0.365624 -1.130102 0.011628 0.049928 -0.024328 0.056744 -0.038016 0.074376 0.011864 -0.032754 0.016105 -0.094779 0.021498 0.073281 14.039656 13.267928 8.992334 1.593374 20.077353 2.440969 8.773686 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000030 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= 1312112 The rms potential error without charges in kcal/mol is= 4.31807 The rms potential error with partial charges in kcal/mol is= 0.58022 The RRMSE value at monopole order= 0.13437 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58031 The RRMSE value at monopole order with cloud penetration is= 0.13439 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25294 The RRMSE value at dipole order= 0.05858 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24337 The RRMSE value at dipole order with cloud penetration= 0.05636 ****************************************************** 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.