156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.148000 0.000000 0.000000 }, { 4.997398 12.134214 0.000000 }, { 6.029554 1.268322 12.548953 }] Cd 7.305594 7.290176 5.636111 0.966970 Cd 9.850931 6.885166 9.071262 0.904149 Cd 15.869358 6.112360 6.912842 0.966970 Cd 13.324021 6.517370 3.477691 0.904149 H 11.398016 10.201468 3.964214 0.135378 H 10.625845 8.557772 5.601853 0.128691 H 6.885581 11.344113 2.375517 0.122164 H 16.772774 11.390410 2.113244 0.102746 H 15.455757 9.763524 3.016768 0.125175 H 16.501283 8.129394 4.316840 0.097512 H 10.301953 10.992680 1.731756 0.099969 H 8.741370 10.925266 1.605011 0.096625 H 5.108751 0.804166 3.058180 0.121198 H 3.545878 0.740790 2.911357 0.108888 H 5.245701 0.997209 0.670114 0.095062 H 3.684053 1.132622 0.641251 0.095821 H 5.319425 2.994363 2.025401 0.123474 H 3.779427 3.160011 1.779442 0.109065 H 6.978114 3.402441 0.168156 0.145829 H 12.851931 5.759158 10.543630 0.125796 H 2.085383 3.263275 0.892231 0.121506 H 12.022049 3.866832 0.837015 0.120360 H 17.283506 6.606670 11.749585 0.133079 H 18.806713 7.324127 10.132025 0.097671 H 16.702879 11.065884 6.538005 0.113381 H 12.937261 0.718249 5.857851 0.107479 H 9.051929 11.128098 7.417686 0.115745 H 8.868906 2.543611 7.386314 0.099365 H 15.324203 12.489458 4.427271 0.096794 H 11.179508 2.226911 3.448452 0.108739 H 11.776936 3.201068 8.584739 0.135378 H 12.549107 4.844764 6.947100 0.128691 H 16.289371 2.058423 10.173436 0.122164 H 6.402178 2.012126 10.435709 0.102746 H 7.719195 3.639012 9.532185 0.125175 H 6.673669 5.273142 8.232113 0.097512 H 12.872999 2.409856 10.817197 0.099969 H 14.433582 2.477270 10.943942 0.096624 H 18.066201 12.598370 9.490773 0.121198 H 19.629074 12.661746 9.637596 0.108888 H 17.929251 12.405327 11.878839 0.095061 H 19.490899 12.269914 11.907702 0.095821 H 17.855527 10.408173 10.523552 0.123474 H 19.395525 10.242525 10.769511 0.109065 H 16.196838 10.000095 12.380797 0.145828 H 10.323021 7.643378 2.005323 0.125796 H 21.089569 10.139261 11.656722 0.121506 H 11.152903 9.535704 11.711938 0.120360 H 5.891446 6.795866 0.799368 0.133079 H 4.368239 6.078409 2.416928 0.097671 H 6.472073 2.336652 6.010948 0.113381 H 10.237691 12.684287 6.691102 0.107480 H 14.123023 2.274438 5.131267 0.115746 H 14.306046 10.858925 5.162639 0.099365 H 7.850749 0.913078 8.121682 0.096794 H 11.995444 11.175625 9.100501 0.108740 C 10.523493 9.913349 4.090959 -0.098503 C 10.096240 8.998307 4.978170 0.015378 C 8.323614 9.647674 3.911509 0.158340 C 6.878328 9.711281 3.556373 0.184496 C 6.345267 10.701543 2.777083 -0.187908 C 17.161486 10.709323 2.613947 -0.022712 C 16.376147 9.769561 3.148532 -0.136203 C 17.019205 8.791886 3.920293 0.122653 C 9.469372 11.176598 2.194812 -0.104796 C 4.385072 0.538400 2.469634 -0.196269 C 4.477211 1.310041 1.172072 -0.190895 C 4.604077 2.823785 1.394189 -0.105237 C 12.230183 4.938729 12.282915 -0.125514 C 12.130996 5.552612 11.093274 -0.001566 C 10.087144 5.369580 11.803545 0.176933 C 8.687062 5.596545 11.816094 0.159839 C 1.776992 3.836994 0.229646 -0.178559 C 12.608551 4.200149 0.197019 -0.006592 C 18.171919 6.329612 11.769663 -0.125510 C 19.095347 6.762018 10.813433 0.084516 C 8.151432 8.931391 8.265995 0.574323 C 19.562518 10.048541 7.589607 -0.056715 C 18.218669 9.993436 7.308510 -0.046391 C 17.622105 11.072357 6.686082 -0.116929 C 18.359366 12.144604 6.285771 -0.144407 C 19.744990 12.204163 6.502867 0.053738 C 8.146607 11.111771 7.208119 -0.174398 C 17.348049 8.796696 7.737684 0.606953 C 9.459907 4.949394 6.649690 0.613014 C 9.767156 3.630992 6.007184 -0.035880 C 9.294745 2.485765 6.561848 -0.183759 C 9.403116 1.256343 5.983341 0.063771 C 10.167879 1.184372 4.815033 -0.157857 C 10.684956 2.303628 4.231507 -0.125196 C 10.478964 3.564670 4.798720 -0.020750 C 11.140492 4.797712 4.152449 0.599325 C 12.651459 3.489187 8.457994 -0.098503 C 13.078712 4.404229 7.570783 0.015378 C 14.851338 3.754862 8.637444 0.158340 C 16.296624 3.691255 8.992580 0.184496 C 16.829685 2.700993 9.771870 -0.187908 C 6.013466 2.693213 9.935006 -0.022712 C 6.798805 3.632975 9.400421 -0.136203 C 6.155747 4.610650 8.628660 0.122653 C 13.705580 2.225938 10.354141 -0.104796 C 18.789880 12.864136 10.079319 -0.196269 C 18.697741 12.092495 11.376881 -0.190895 C 18.570875 10.578751 11.154764 -0.105237 C 10.944769 8.463807 0.266038 -0.125514 C 11.043956 7.849924 1.455679 -0.001566 C 13.087808 8.032956 0.745408 0.176933 C 14.487890 7.805991 0.732859 0.159839 C 21.397960 9.565542 12.319307 -0.178559 C 10.566401 9.202387 12.351934 -0.006592 C 5.003033 7.072924 0.779290 -0.125510 C 4.079605 6.640518 1.735520 0.084516 C 15.023520 4.471145 4.282958 0.574323 C 3.612434 3.353995 4.959346 -0.056715 C 4.956283 3.409100 5.240443 -0.046391 C 5.552847 2.330179 5.862871 -0.116929 C 4.815586 1.257932 6.263182 -0.144407 C 3.429962 1.198373 6.046086 0.053739 C 15.028345 2.290765 5.340834 -0.174398 C 5.826903 4.605840 4.811269 0.606953 C 13.715045 8.453142 5.899263 0.613014 C 13.407796 9.771544 6.541769 -0.035880 C 13.880207 10.916771 5.987105 -0.183759 C 13.771836 12.146193 6.565612 0.063771 C 13.007073 12.218164 7.733920 -0.157857 C 12.489996 11.098908 8.317446 -0.125196 C 12.695988 9.837866 7.750233 -0.020750 C 12.034460 8.604824 8.396504 0.599325 N 6.188819 8.767482 4.111037 -0.272578 N 8.751367 8.824653 4.808759 -0.316257 N 9.407206 10.335915 3.409551 0.016959 N 8.250460 6.391709 10.847315 -0.282389 N 10.824679 5.833696 10.800884 -0.315910 N 4.870981 3.520452 0.183215 0.034329 N 16.986133 4.635054 8.437916 -0.272578 N 14.423585 4.577883 7.740194 -0.316257 N 13.767746 3.066621 9.139402 0.016959 N 14.924492 7.010827 1.701638 -0.282389 N 12.350273 7.568840 1.748069 -0.315910 N 18.303971 9.882084 12.365738 0.034329 O 8.949822 9.148327 9.175794 -0.524832 O 7.901465 7.730863 7.829292 -0.583563 O 17.281474 7.866851 6.905689 -0.592612 O 16.817214 8.801472 8.829443 -0.557772 O 9.568524 4.992192 7.889527 -0.563631 O 9.034075 5.880904 5.865381 -0.573270 O 11.904179 5.471280 4.789935 -0.533777 O 10.882862 4.950385 2.937710 -0.624061 O 14.225130 4.254209 3.373159 -0.524832 O 15.273487 5.671673 4.719661 -0.583563 O 5.893478 5.535685 5.643264 -0.592612 O 6.357738 4.601064 3.719510 -0.557772 O 13.606428 8.410344 4.659426 -0.563631 O 14.140877 7.521632 6.683572 -0.573270 O 11.270773 7.931256 7.759018 -0.533777 O 12.292090 8.452151 9.611243 -0.624061 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 7.305594 7.290176 5.636111 0.966970 161.761986 0.41640371E+04 0.15655764E+06 22.249336 19.843022 0.866822 1.992669 0.997802 76.749064 204.349598 0.459424 0.354595 -1.218665 0.007596 -0.117860 0.080474 0.142915 -0.017113 -0.062644 0.049440 0.058939 0.107875 -0.072660 -0.031050 0.103710 24.683136 24.480164 3.181617 1.585968 30.768775 -2.264930 18.800470 -0.000006 2 Cd 9.850931 6.885166 9.071262 0.904149 164.515327 0.45179944E+04 0.17332328E+06 23.352385 21.394409 0.937579 2.000206 0.998096 78.572946 211.155536 0.420251 0.379915 -1.198125 0.023803 0.025798 -0.100062 0.106040 -0.001075 0.015469 0.043012 -0.065566 -0.099259 -0.056768 -0.011231 0.067999 25.469302 22.585882 -0.393199 -0.801172 24.785256 -5.188419 29.036768 -0.000007 3 Cd 15.869358 6.112360 6.912842 0.966970 161.761983 0.41640370E+04 0.15655763E+06 22.249335 19.843022 0.866822 1.992669 0.997802 76.749063 204.349595 0.459424 0.354595 -1.218665 -0.007596 0.117860 -0.080474 0.142915 -0.017113 -0.062644 0.049440 0.058939 0.107875 -0.072660 -0.031051 0.103710 24.683136 24.480164 3.181617 1.585968 30.768774 -2.264930 18.800470 -0.000006 4 Cd 13.324021 6.517370 3.477691 0.904149 164.515333 0.45179946E+04 0.17332329E+06 23.352386 21.394410 0.937579 2.000206 0.998096 78.572948 211.155545 0.420251 0.379915 -1.198125 -0.023803 -0.025798 0.100061 0.106040 -0.001075 0.015469 0.043012 -0.065567 -0.099259 -0.056768 -0.011231 0.067999 25.469303 22.585883 -0.393199 -0.801172 24.785256 -5.188419 29.036769 -0.000007 5 H 11.398016 10.201468 3.964214 0.135378 1.049585 0.75910276E+01 0.73569123E+02 1.707989 1.616458 -1.028898 2.403887 0.998197 3.376186 9.398374 0.489611 1.290802 -0.707235 0.044900 0.008559 -0.000479 0.045711 0.007881 -0.000360 -0.015708 0.018552 -0.013701 -0.022463 0.005553 0.016909 1.739956 2.357843 0.191518 -0.037217 1.441700 -0.027256 1.420326 0.000000 6 H 10.625845 8.557772 5.601853 0.128691 0.932570 0.62728504E+01 0.59118957E+02 1.688960 1.548446 -1.257428 2.291243 0.994776 3.701570 10.838224 0.453404 1.433371 -0.675481 0.024395 -0.023249 0.025908 0.042507 0.001031 0.000913 -0.009269 0.013800 -0.031052 -0.016323 0.004168 0.012155 1.761601 1.781807 -0.310687 0.448790 1.607644 -0.363184 1.895352 -0.000003 7 H 6.885581 11.344113 2.375517 0.122164 0.978056 0.67647194E+01 0.63496810E+02 1.604523 1.503051 -0.861238 2.471063 0.999223 3.323749 9.011556 0.521045 1.252359 -0.714869 0.015344 0.027053 -0.015585 0.034788 0.001861 0.001260 -0.016610 -0.000132 -0.018941 -0.019031 0.003253 0.015778 1.635599 1.852562 0.412307 -0.236286 1.665022 -0.253237 1.389213 -0.000000 8 H 16.772774 11.390410 2.113244 0.102746 1.008435 0.70803576E+01 0.66010496E+02 1.534387 1.459977 -0.677741 2.551509 0.999869 3.090252 7.868688 0.581943 1.128933 -0.747115 -0.016391 0.028099 -0.016233 0.036355 -0.000982 0.002485 -0.011501 0.005239 -0.031955 -0.017383 0.006509 0.010873 1.543512 1.453032 -0.242999 0.200674 1.671080 -0.290872 1.506425 0.000001 9 H 15.455757 9.763524 3.016768 0.125175 1.095941 0.79101209E+01 0.77729815E+02 1.783869 1.667640 -1.003283 2.410765 0.997659 3.494148 9.908299 0.472769 1.318417 -0.701013 -0.038307 0.001368 -0.006848 0.038938 -0.002674 0.007853 -0.010802 0.013634 -0.037687 -0.019846 0.002510 0.017335 1.841348 2.521231 0.084970 0.141788 1.473946 0.075174 1.528866 -0.000001 10 H 16.501283 8.129394 4.316840 0.097512 0.920198 0.63951168E+01 0.60452476E+02 1.663051 1.554059 -1.227654 2.298989 0.994662 3.755852 10.948261 0.457533 1.416178 -0.678759 -0.027986 -0.035131 0.022801 0.050372 0.003958 -0.003950 -0.010523 0.000629 -0.026652 -0.014875 0.001493 0.013382 1.719684 1.736545 0.439251 -0.181336 1.885659 -0.233005 1.536848 -0.000002 11 H 10.301953 10.992680 1.731756 0.099969 1.120687 0.86029726E+01 0.85401148E+02 1.730568 1.668675 -0.987038 2.391736 0.997103 3.591218 9.879475 0.508352 1.213741 -0.723459 0.032262 0.004211 -0.009487 0.033890 0.000876 0.000483 -0.006269 0.020681 -0.012515 -0.012845 0.000379 0.012466 1.757300 2.001325 -0.244415 -0.455555 1.579827 0.071500 1.690749 -0.000000 12 H 8.741370 10.925266 1.605011 0.096625 1.201103 0.98105103E+01 0.10021295E+03 1.791158 1.768301 -0.917417 2.425859 0.997292 3.590339 9.881291 0.501674 1.195231 -0.729333 -0.026629 -0.003293 -0.021064 0.034112 0.005661 0.008788 -0.001785 -0.004483 0.011874 -0.012435 0.002574 0.009860 1.775197 2.004306 0.149006 0.212649 1.591325 0.073963 1.729959 0.000001 13 H 5.108751 0.804166 3.058180 0.121198 0.986074 0.78951527E+01 0.77065892E+02 1.629430 1.637648 -0.710201 2.541401 0.999211 3.397699 9.409813 0.492598 1.273831 -0.711474 0.024527 0.009702 0.012922 0.029372 0.001106 0.003849 -0.000347 0.008379 -0.017526 -0.006969 -0.001299 0.008268 1.605983 1.586608 0.119097 0.285799 1.533747 0.093356 1.697595 0.000001 14 H 3.545878 0.740790 2.911357 0.108888 0.967357 0.76264339E+01 0.74322682E+02 1.642219 1.634120 -0.857363 2.460376 0.997257 3.604359 10.206149 0.478662 1.313038 -0.701148 -0.024904 0.008823 0.009060 0.027931 -0.003864 -0.004276 -0.003459 0.007726 -0.021136 -0.010224 0.000760 0.009464 1.632675 1.774790 -0.063686 -0.335224 1.522059 0.054682 1.601175 -0.000001 15 H 5.245701 0.997209 0.670114 0.095062 1.041843 0.80006670E+01 0.77701578E+02 1.622618 1.589550 -0.802201 2.474941 0.998616 3.483890 9.364258 0.532536 1.184277 -0.730656 0.023051 -0.007747 -0.003714 0.024600 -0.001863 0.000164 -0.000076 0.006915 -0.007818 -0.002652 -0.002583 0.005235 1.628423 1.735149 -0.217954 -0.409765 1.541657 0.065084 1.608463 -0.000000 16 H 3.684053 1.132622 0.641251 0.095821 1.091116 0.88150135E+01 0.87246419E+02 1.648271 1.652329 -0.673470 2.534802 0.999589 3.410981 9.096521 0.532819 1.161453 -0.738123 -0.025752 -0.002929 -0.006874 0.026814 0.002500 0.003912 -0.002416 0.005753 -0.008619 -0.006638 0.000350 0.006287 1.621502 1.744368 0.030128 0.290162 1.509677 -0.038322 1.610461 -0.000000 17 H 5.319425 2.994363 2.025401 0.123474 1.070551 0.83697063E+01 0.83699339E+02 1.781205 1.729243 -1.062785 2.375046 0.996338 3.663058 10.595586 0.457153 1.339778 -0.695834 0.025130 0.000600 0.020910 0.032697 -0.000733 -0.000429 -0.007101 0.005119 -0.010147 -0.009383 0.004205 0.005179 1.800443 1.740508 0.098378 0.401533 1.570026 0.074343 2.090794 -0.000001 18 H 3.779427 3.160011 1.779442 0.109065 0.930419 0.70431593E+01 0.68065479E+02 1.667649 1.620922 -1.159831 2.321564 0.993692 3.818344 11.179299 0.453063 1.398904 -0.682235 -0.027277 0.008187 0.014384 0.031906 -0.001036 -0.002853 -0.004684 -0.002590 -0.010651 -0.007163 0.001631 0.005531 1.681196 1.857220 -0.296390 -0.217836 1.547317 0.087322 1.639052 -0.000001 19 H 6.978114 3.402441 0.168156 0.145829 0.973479 0.67991140E+01 0.63187698E+02 1.545980 1.471215 -0.793911 2.524364 0.999805 2.996176 7.792233 0.552070 1.193800 -0.731641 0.043776 -0.003959 0.017629 0.047359 -0.001543 -0.001089 -0.014718 0.039697 0.004594 -0.028034 0.008869 0.019165 1.557474 1.865415 -0.210631 0.263413 1.328156 -0.086900 1.478850 0.000003 20 H 12.851931 5.759158 10.543630 0.125796 1.093256 0.75747158E+01 0.73515649E+02 1.778155 1.630248 -0.892321 2.473983 0.998870 3.371431 9.452200 0.479645 1.315747 -0.702479 0.039559 0.014825 -0.027576 0.050449 -0.000809 -0.003986 -0.010362 0.039295 0.003772 -0.024568 0.004641 0.019927 1.852778 2.133575 0.102360 -0.625558 1.501072 -0.120988 1.923688 -0.000001 21 H 2.085383 3.263275 0.892231 0.121506 1.016169 0.72745299E+01 0.70176059E+02 1.703946 1.603544 -1.071844 2.373772 0.996796 3.542181 10.032906 0.478998 1.325525 -0.698342 0.004964 -0.018964 0.031193 0.036842 -0.002111 -0.005856 -0.016544 0.002610 -0.011711 -0.019797 0.004274 0.015523 1.743129 1.657122 -0.267076 0.296417 1.657660 -0.412043 1.914605 -0.000001 22 H 12.022049 3.866832 0.837015 0.120360 1.065936 0.75618929E+01 0.73088684E+02 1.718314 1.604736 -0.869732 2.474524 0.999243 3.366765 9.306275 0.496225 1.277050 -0.710370 -0.025234 -0.009507 0.031726 0.041638 -0.001888 -0.000041 -0.014618 0.011973 -0.012795 -0.018748 0.007604 0.011144 1.760827 1.797089 0.189517 -0.465391 1.458317 -0.234763 2.027075 -0.000001 23 H 17.283506 6.606670 11.749585 0.133079 0.993500 0.72471979E+01 0.68947736E+02 1.612300 1.553445 -0.759920 2.532608 0.999838 3.175209 8.561224 0.515589 1.248685 -0.718088 -0.037830 0.010275 0.002037 0.039253 -0.002182 -0.002664 -0.011215 0.025372 -0.004112 -0.019423 0.005582 0.013840 1.616494 2.050491 -0.211166 0.031870 1.424170 0.016856 1.374820 -0.000001 24 H 18.806713 7.324127 10.132025 0.097671 0.953789 0.67477333E+01 0.64554752E+02 1.694358 1.588662 -1.198403 2.308194 0.994909 3.781010 11.036031 0.456457 1.402607 -0.681371 -0.018262 0.028719 -0.033948 0.048070 -0.004371 0.001631 -0.009427 0.006303 -0.000046 -0.011512 0.001153 0.010359 1.749854 1.430625 -0.165093 0.225746 1.796065 -0.461638 2.022871 -0.000002 25 H 16.702879 11.065884 6.538005 0.113381 0.959105 0.68714970E+01 0.65893777E+02 1.691408 1.597158 -1.164661 2.330731 0.994920 3.676789 10.667925 0.458815 1.392116 -0.684147 -0.035354 -0.000990 -0.003853 0.035577 0.003554 0.001706 -0.008262 0.002519 -0.032109 -0.014823 0.004859 0.009964 1.731337 2.417507 0.001294 0.191715 1.427069 -0.033375 1.349434 -0.000001 26 H 12.937261 0.718249 5.857851 0.107479 0.959944 0.71055555E+01 0.68722224E+02 1.686921 1.620595 -1.200061 2.304836 0.995128 3.775523 11.006984 0.456903 1.386061 -0.684783 -0.015927 0.026483 -0.014117 0.033975 0.000728 0.001019 -0.009231 -0.002684 -0.024709 -0.012979 0.002868 0.010111 1.701250 1.649071 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10.838225 0.453405 1.433370 -0.675481 -0.024395 0.023249 -0.025908 0.042507 0.001031 0.000913 -0.009269 0.013800 -0.031052 -0.016323 0.004168 0.012155 1.761601 1.781807 -0.310687 0.448790 1.607644 -0.363184 1.895352 -0.000003 33 H 16.289371 2.058423 10.173436 0.122164 0.978056 0.67647161E+01 0.63496773E+02 1.604523 1.503051 -0.861238 2.471063 0.999223 3.323748 9.011554 0.521045 1.252360 -0.714869 -0.015344 -0.027053 0.015585 0.034788 0.001861 0.001260 -0.016610 -0.000132 -0.018941 -0.019031 0.003253 0.015778 1.635599 1.852562 0.412307 -0.236286 1.665022 -0.253237 1.389213 -0.000000 34 H 6.402178 2.012126 10.435709 0.102746 1.008435 0.70803558E+01 0.66010470E+02 1.534387 1.459976 -0.677741 2.551509 0.999869 3.090252 7.868686 0.581943 1.128932 -0.747115 0.016391 -0.028099 0.016233 0.036355 -0.000982 0.002485 -0.011501 0.005239 -0.031955 -0.017383 0.006509 0.010873 1.543512 1.453031 -0.242999 0.200674 1.671079 -0.290872 1.506425 0.000001 35 H 7.719195 3.639012 9.532185 0.125175 1.095941 0.79101209E+01 0.77729815E+02 1.783869 1.667640 -1.003283 2.410765 0.997659 3.494148 9.908299 0.472769 1.318417 -0.701013 0.038307 -0.001368 0.006848 0.038938 -0.002674 0.007853 -0.010802 0.013634 -0.037687 -0.019846 0.002510 0.017335 1.841348 2.521231 0.084970 0.141788 1.473946 0.075174 1.528866 -0.000001 36 H 6.673669 5.273142 8.232113 0.097512 0.920198 0.63951158E+01 0.60452467E+02 1.663051 1.554059 -1.227654 2.298989 0.994662 3.755852 10.948262 0.457533 1.416178 -0.678759 0.027986 0.035131 -0.022801 0.050372 0.003958 -0.003950 -0.010523 0.000629 -0.026652 -0.014875 0.001493 0.013382 1.719684 1.736545 0.439251 -0.181336 1.885659 -0.233006 1.536848 -0.000002 37 H 12.872999 2.409856 10.817197 0.099969 1.120687 0.86029736E+01 0.85401163E+02 1.730569 1.668675 -0.987038 2.391736 0.997103 3.591218 9.879476 0.508352 1.213742 -0.723459 -0.032262 -0.004211 0.009487 0.033890 0.000876 0.000483 -0.006269 0.020681 -0.012515 -0.012845 0.000379 0.012466 1.757301 2.001326 -0.244415 -0.455555 1.579827 0.071500 1.690750 -0.000000 38 H 14.433582 2.477270 10.943942 0.096624 1.201104 0.98105205E+01 0.10021307E+03 1.791159 1.768301 -0.917418 2.425859 0.997292 3.590341 9.881296 0.501674 1.195231 -0.729333 0.026629 0.003293 0.021064 0.034112 0.005661 0.008788 -0.001785 -0.004483 0.011874 -0.012435 0.002574 0.009860 1.775198 2.004307 0.149006 0.212649 1.591326 0.073963 1.729960 0.000001 39 H 18.066201 12.598370 9.490773 0.121198 0.986075 0.78951572E+01 0.77065944E+02 1.629430 1.637648 -0.710201 2.541401 0.999211 3.397700 9.409815 0.492598 1.273830 -0.711474 -0.024527 -0.009702 -0.012922 0.029372 0.001106 0.003849 -0.000347 0.008379 -0.017526 -0.006969 -0.001299 0.008268 1.605983 1.586608 0.119097 0.285799 1.533747 0.093356 1.697595 0.000001 40 H 19.629074 12.661746 9.637596 0.108888 0.967357 0.76264339E+01 0.74322682E+02 1.642219 1.634120 -0.857363 2.460376 0.997257 3.604359 10.206149 0.478662 1.313038 -0.701148 0.024904 -0.008823 -0.009060 0.027931 -0.003864 -0.004276 -0.003459 0.007726 -0.021136 -0.010224 0.000760 0.009464 1.632675 1.774790 -0.063686 -0.335224 1.522059 0.054682 1.601175 -0.000001 41 H 17.929251 12.405327 11.878839 0.095061 1.041844 0.80006708E+01 0.77701624E+02 1.622618 1.589550 -0.802201 2.474940 0.998616 3.483891 9.364261 0.532536 1.184277 -0.730656 -0.023051 0.007747 0.003714 0.024600 -0.001863 0.000164 -0.000076 0.006915 -0.007818 -0.002652 -0.002583 0.005235 1.628424 1.735149 -0.217954 -0.409765 1.541658 0.065084 1.608464 -0.000000 42 H 19.490899 12.269914 11.907702 0.095821 1.091116 0.88150106E+01 0.87246378E+02 1.648270 1.652329 -0.673469 2.534803 0.999589 3.410981 9.096519 0.532820 1.161452 -0.738124 0.025752 0.002929 0.006874 0.026814 0.002500 0.003912 -0.002416 0.005753 -0.008620 -0.006638 0.000350 0.006287 1.621501 1.744368 0.030128 0.290161 1.509676 -0.038322 1.610460 -0.000000 43 H 17.855527 10.408173 10.523552 0.123474 1.070551 0.83697057E+01 0.83699334E+02 1.781206 1.729243 -1.062786 2.375046 0.996338 3.663058 10.595587 0.457153 1.339779 -0.695834 -0.025130 -0.000600 -0.020910 0.032697 -0.000733 -0.000429 -0.007101 0.005119 -0.010147 -0.009383 0.004205 0.005179 1.800443 1.740508 0.098378 0.401533 1.570026 0.074343 2.090794 -0.000001 44 H 19.395525 10.242525 10.769511 0.109065 0.930419 0.70431593E+01 0.68065479E+02 1.667649 1.620922 -1.159831 2.321564 0.993692 3.818344 11.179299 0.453063 1.398904 -0.682235 0.027277 -0.008187 -0.014384 0.031906 -0.001036 -0.002853 -0.004684 -0.002590 -0.010651 -0.007163 0.001631 0.005531 1.681196 1.857220 -0.296390 -0.217836 1.547317 0.087322 1.639052 -0.000001 45 H 16.196838 10.000095 12.380797 0.145828 0.973479 0.67991174E+01 0.63187736E+02 1.545980 1.471216 -0.793911 2.524364 0.999805 2.996177 7.792235 0.552070 1.193800 -0.731641 -0.043776 0.003959 -0.017629 0.047359 -0.001543 -0.001089 -0.014718 0.039697 0.004594 -0.028034 0.008869 0.019165 1.557474 1.865416 -0.210631 0.263414 1.328156 -0.086900 1.478851 0.000003 46 H 10.323021 7.643378 2.005323 0.125796 1.093256 0.75747158E+01 0.73515649E+02 1.778155 1.630248 -0.892321 2.473983 0.998870 3.371431 9.452200 0.479645 1.315747 -0.702479 -0.039559 -0.014825 0.027575 0.050449 -0.000809 -0.003986 -0.010362 0.039295 0.003772 -0.024568 0.004641 0.019927 1.852778 2.133575 0.102360 -0.625558 1.501072 -0.120988 1.923688 -0.000001 47 H 21.089569 10.139261 11.656722 0.121506 1.016169 0.72745299E+01 0.70176059E+02 1.703946 1.603544 -1.071844 2.373772 0.996796 3.542181 10.032906 0.478998 1.325525 -0.698342 -0.004964 0.018964 -0.031193 0.036842 -0.002111 -0.005856 -0.016544 0.002610 -0.011711 -0.019797 0.004274 0.015523 1.743129 1.657122 -0.267076 0.296417 1.657660 -0.412043 1.914605 -0.000001 48 H 11.152903 9.535704 11.711938 0.120360 1.065937 0.75618963E+01 0.73088719E+02 1.718314 1.604736 -0.869732 2.474524 0.999243 3.366766 9.306276 0.496225 1.277049 -0.710370 0.025234 0.009507 -0.031726 0.041638 -0.001888 -0.000041 -0.014618 0.011973 -0.012795 -0.018748 0.007604 0.011144 1.760827 1.797088 0.189517 -0.465391 1.458317 -0.234763 2.027075 -0.000001 49 H 5.891446 6.795866 0.799368 0.133079 0.993500 0.72471979E+01 0.68947736E+02 1.612300 1.553445 -0.759921 2.532608 0.999838 3.175209 8.561224 0.515589 1.248685 -0.718088 0.037830 -0.010275 -0.002037 0.039253 -0.002182 -0.002664 -0.011215 0.025372 -0.004112 -0.019423 0.005582 0.013840 1.616494 2.050491 -0.211166 0.031870 1.424170 0.016856 1.374820 -0.000001 50 H 4.368239 6.078409 2.416928 0.097671 0.953789 0.67477333E+01 0.64554752E+02 1.694358 1.588662 -1.198403 2.308194 0.994909 3.781010 11.036031 0.456457 1.402607 -0.681371 0.018262 -0.028719 0.033948 0.048070 -0.004371 0.001631 -0.009427 0.006303 -0.000046 -0.011512 0.001153 0.010359 1.749854 1.430625 -0.165093 0.225746 1.796065 -0.461638 2.022871 -0.000002 51 H 6.472073 2.336652 6.010948 0.113381 0.959105 0.68714979E+01 0.65893785E+02 1.691408 1.597158 -1.164661 2.330731 0.994920 3.676789 10.667924 0.458815 1.392116 -0.684147 0.035354 0.000990 0.003853 0.035577 0.003554 0.001706 -0.008262 0.002519 -0.032109 -0.014823 0.004859 0.009964 1.731337 2.417507 0.001294 0.191715 1.427069 -0.033375 1.349434 -0.000001 52 H 10.237691 12.684287 6.691102 0.107480 0.959944 0.71055564E+01 0.68722232E+02 1.686921 1.620595 -1.200061 2.304836 0.995128 3.775523 11.006983 0.456904 1.386061 -0.684783 0.015927 -0.026483 0.014117 0.033975 0.000728 0.001019 -0.009231 -0.002684 -0.024709 -0.012979 0.002868 0.010111 1.701250 1.649070 -0.202814 0.143489 1.981644 -0.316896 1.473036 -0.000003 53 H 14.123023 2.274438 5.131267 0.115746 0.962508 0.73820386E+01 0.72124028E+02 1.698282 1.659141 -1.245678 2.292496 0.994336 3.758392 11.034294 0.448312 1.398369 -0.682863 -0.034705 0.001444 -0.007505 0.035536 0.001271 0.004748 -0.002938 0.008239 -0.030219 -0.011954 0.001653 0.010301 1.695280 2.052108 0.102891 0.065502 1.596361 -0.102011 1.437371 -0.000003 54 H 14.306046 10.858925 5.162639 0.099365 1.116216 0.84859419E+01 0.85096773E+02 1.803121 1.719872 -1.333841 2.230267 0.993785 3.879305 11.211613 0.467272 1.307145 -0.700615 0.011041 -0.001308 -0.028238 0.030348 -0.000384 -0.005413 -0.003377 -0.009616 0.022815 -0.010418 0.000114 0.010304 1.827891 1.782599 0.051551 -0.395525 1.732476 0.081929 1.968597 -0.000000 55 H 7.850749 0.913078 8.121682 0.096794 1.094797 0.78630835E+01 0.77006417E+02 1.753620 1.636594 -1.022330 2.378454 0.996955 3.675319 10.340214 0.489612 1.277380 -0.707917 -0.006444 0.028706 0.012677 0.032035 0.002940 -0.008412 0.003308 -0.012570 0.006943 -0.013252 0.005160 0.008092 1.803178 1.512972 -0.115724 -0.128625 2.357179 0.281154 1.539382 0.000000 56 H 11.995444 11.175625 9.100501 0.108740 1.106380 0.81181334E+01 0.79654198E+02 1.740026 1.646448 -0.965603 2.416822 0.998416 3.448975 9.521080 0.498520 1.252192 -0.715801 -0.018425 0.000876 0.030529 0.035669 0.002681 -0.014629 0.004293 -0.009489 0.009802 -0.018005 0.003807 0.014198 1.763781 1.691999 0.002211 -0.452012 1.538343 0.003075 2.061003 -0.000002 57 C 10.523493 9.913349 4.090959 -0.098503 27.921113 0.40377992E+03 0.93326283E+04 8.015073 6.721365 0.326106 2.091286 0.999314 28.480082 81.568191 0.631605 0.419567 -1.060657 -0.024568 0.026041 -0.033862 0.049278 -0.003351 0.019497 -0.029850 0.043269 -0.039872 -0.045796 0.005293 0.040504 8.639670 11.895671 0.297157 0.509199 6.838019 -2.339259 7.185319 0.000002 58 C 10.096240 8.998307 4.978170 0.015378 28.624620 0.38321791E+03 0.88139921E+04 8.439268 6.747023 -0.145010 1.960372 0.997772 27.885386 81.820291 0.597818 0.445461 -1.036407 -0.075040 -0.030280 0.005784 0.081126 0.002981 -0.007628 0.009527 0.011863 -0.043355 -0.020899 0.005750 0.015149 9.354426 11.520085 -0.985798 2.122407 7.613950 -3.371077 8.929242 -0.000004 59 C 8.323614 9.647674 3.911509 0.158340 33.009566 0.37507282E+03 0.85194845E+04 9.194934 6.621467 0.090619 2.044105 0.999765 26.173068 74.560616 0.615155 0.438353 -1.048029 0.032558 0.001836 0.022997 0.039903 0.000765 -0.002382 0.003942 -0.013190 -0.020250 -0.008755 -0.002102 0.010857 11.011641 18.634244 1.011513 1.073012 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-0.019963 -0.023358 0.031959 0.018935 -0.006479 -0.000760 0.129071 0.126174 -0.088285 0.037296 0.050989 8.426642 7.852603 -0.512991 3.014195 6.604725 -0.064041 10.822598 -0.000004 142 O 7.901465 7.730863 7.829292 -0.583563 41.172752 0.71663885E+03 0.18501851E+05 9.509082 8.351563 -0.052637 2.026954 0.992963 28.842765 78.442515 0.650017 0.364978 -1.134859 -0.002085 0.007006 0.009066 0.011646 0.037627 -0.028771 0.046661 -0.039541 -0.055517 -0.077316 0.014468 0.062848 10.507386 7.433179 0.480098 1.579829 14.783546 2.050674 9.305433 -0.000001 143 O 17.281474 7.866851 6.905689 -0.592612 44.596240 0.69234991E+03 0.17760746E+05 10.060616 8.238020 -0.067808 2.018413 0.994040 28.949620 79.052949 0.649560 0.367580 -1.130333 -0.015459 0.000364 0.031779 0.035341 -0.034615 0.034197 0.048882 -0.025306 -0.031983 -0.079522 0.023651 0.055872 11.582733 8.742752 3.516040 1.127450 15.746198 5.090158 10.259249 -0.000001 144 O 16.817214 8.801472 8.829443 -0.557772 28.579996 0.45949815E+03 0.10599887E+05 7.211299 6.530198 1.122468 2.404504 0.999133 27.215074 69.626469 0.762937 0.348017 -1.150143 -0.008619 -0.015522 -0.029173 0.034151 -0.075486 0.022865 -0.020908 0.124600 0.158820 -0.124829 0.031518 0.093311 7.405546 6.246050 0.337235 -1.580825 5.384559 0.305160 10.586028 -0.000001 145 O 9.568524 4.992192 7.889527 -0.563631 35.500917 0.56060961E+03 0.13595265E+05 8.490796 7.306948 0.472768 2.212986 0.994342 27.417094 71.981079 0.707190 0.357144 -1.142419 -0.012047 0.026440 -0.030251 0.041945 0.047120 -0.003007 0.020771 0.071265 0.079106 -0.076150 0.027938 0.048212 9.220817 6.509403 -0.058851 0.468170 8.027867 3.163481 13.125182 -0.000001 146 O 9.034075 5.880904 5.865381 -0.573270 39.498985 0.61784937E+03 0.15344464E+05 9.192169 7.707672 0.307762 2.152409 0.994263 27.942125 74.119051 0.683978 0.360575 -1.140252 0.025264 0.007160 0.015307 0.030394 -0.003621 0.006307 -0.072026 0.043990 -0.131595 -0.097306 0.040519 0.056787 10.290706 9.047080 -4.214912 1.304860 14.064461 -2.810137 7.760577 -0.000004 147 O 11.904179 5.471280 4.789935 -0.533777 33.820900 0.54284889E+03 0.13084274E+05 8.266379 7.232639 0.256064 2.153616 0.993486 26.921465 70.910048 0.703217 0.361365 -1.136870 -0.017784 0.011277 -0.020934 0.029693 -0.000380 0.004018 0.033222 0.050653 -0.089412 -0.054846 0.014322 0.040524 8.872453 10.013622 3.473874 0.912683 8.872866 0.685619 7.730871 -0.000005 148 O 10.882862 4.950385 2.937710 -0.624061 34.056563 0.55306768E+03 0.13384961E+05 8.234132 7.235778 0.689081 2.241296 0.997198 28.887375 76.096174 0.712925 0.354996 -1.142610 0.006324 0.017349 0.026551 0.032341 -0.085838 -0.008275 -0.010168 -0.002714 0.184288 -0.117513 0.054860 0.062653 8.745232 6.255797 0.541177 -0.077284 6.564697 -2.186864 13.415203 0.000002 149 O 14.225130 4.254209 3.373159 -0.524832 32.115114 0.52394721E+03 0.12496393E+05 7.941798 7.077739 0.547435 2.242149 0.995672 26.913392 70.132671 0.716269 0.358536 -1.141011 -0.008790 0.019963 0.023358 0.031959 0.018935 -0.006479 -0.000760 0.129071 0.126174 -0.088285 0.037296 0.050989 8.426641 7.852602 -0.512991 3.014195 6.604725 -0.064041 10.822597 -0.000004 150 O 15.273487 5.671673 4.719661 -0.583563 41.172754 0.71663889E+03 0.18501852E+05 9.509082 8.351563 -0.052637 2.026954 0.992963 28.842766 78.442516 0.650017 0.364978 -1.134859 0.002085 -0.007006 -0.009066 0.011646 0.037627 -0.028771 0.046661 -0.039541 -0.055517 -0.077316 0.014468 0.062848 10.507386 7.433179 0.480098 1.579829 14.783546 2.050674 9.305433 -0.000001 151 O 5.893478 5.535685 5.643264 -0.592612 44.596245 0.69235001E+03 0.17760749E+05 10.060616 8.238021 -0.067808 2.018413 0.994040 28.949622 79.052956 0.649560 0.367580 -1.130333 0.015459 -0.000364 -0.031779 0.035341 -0.034615 0.034197 0.048882 -0.025306 -0.031983 -0.079522 0.023651 0.055872 11.582734 8.742753 3.516040 1.127450 15.746200 5.090158 10.259250 -0.000001 152 O 6.357738 4.601064 3.719510 -0.557772 28.579992 0.45949807E+03 0.10599884E+05 7.211298 6.530197 1.122468 2.404504 0.999133 27.215073 69.626463 0.762937 0.348017 -1.150143 0.008619 0.015522 0.029173 0.034151 -0.075486 0.022865 -0.020908 0.124600 0.158820 -0.124829 0.031518 0.093311 7.405545 6.246049 0.337235 -1.580825 5.384558 0.305160 10.586027 -0.000001 153 O 13.606428 8.410344 4.659426 -0.563631 35.500918 0.56060962E+03 0.13595265E+05 8.490796 7.306948 0.472768 2.212986 0.994342 27.417095 71.981079 0.707190 0.357144 -1.142419 0.012047 -0.026440 0.030251 0.041945 0.047120 -0.003007 0.020771 0.071265 0.079106 -0.076150 0.027938 0.048212 9.220817 6.509402 -0.058851 0.468170 8.027867 3.163481 13.125181 -0.000001 154 O 14.140877 7.521632 6.683572 -0.573270 39.498982 0.61784932E+03 0.15344463E+05 9.192169 7.707672 0.307762 2.152409 0.994263 27.942124 74.119047 0.683978 0.360575 -1.140252 -0.025264 -0.007160 -0.015307 0.030394 -0.003621 0.006307 -0.072026 0.043990 -0.131595 -0.097306 0.040519 0.056787 10.290705 9.047080 -4.214912 1.304860 14.064460 -2.810137 7.760576 -0.000004 155 O 11.270773 7.931256 7.759018 -0.533777 33.820901 0.54284893E+03 0.13084275E+05 8.266379 7.232639 0.256063 2.153616 0.993486 26.921466 70.910050 0.703217 0.361365 -1.136870 0.017784 -0.011277 0.020934 0.029693 -0.000380 0.004018 0.033222 0.050653 -0.089412 -0.054846 0.014322 0.040524 8.872453 10.013622 3.473875 0.912683 8.872867 0.685619 7.730871 -0.000005 156 O 12.292090 8.452151 9.611243 -0.624061 34.056562 0.55306765E+03 0.13384960E+05 8.234131 7.235777 0.689082 2.241296 0.997198 28.887375 76.096172 0.712925 0.354996 -1.142610 -0.006324 -0.017349 -0.026551 0.032341 -0.085838 -0.008275 -0.010168 -0.002714 0.184288 -0.117513 0.054860 0.062653 8.745232 6.255797 0.541177 -0.077284 6.564697 -2.186864 13.415203 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000095 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 6713 The rms potential error without charges in kcal/mol is= 11.36153 The rms potential error with partial charges in kcal/mol is= 0.51211 The RRMSE value at monopole order= 0.04507 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49755 The RRMSE value at monopole order with cloud penetration is= 0.04379 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26078 The RRMSE value at dipole order= 0.02295 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26412 The RRMSE value at dipole order with cloud penetration= 0.02325 ****************************************************** 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.