240 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.058000 0.000000 0.000000 }, { 0.000000 16.679000 0.000000 }, { -5.029004 -5.177280 17.063362 }] Cd 2.029200 12.470920 7.138969 1.066989 Cd 4.681594 9.452189 11.837878 0.919347 Cd 7.058199 7.370300 9.924393 1.068029 Cd -0.347405 10.389031 5.225484 0.919673 Cd 2.999796 -0.969200 9.924393 1.066989 Cd 0.347402 2.049531 5.225484 0.919347 Cd -2.029203 4.131420 7.138969 1.068029 Cd 5.376401 1.112689 11.837878 0.919673 H 4.059408 13.076504 3.852907 0.138006 H -3.007346 9.242931 16.943918 0.137591 H 0.835819 13.239067 1.481100 0.111764 H 7.055686 12.956184 2.924660 0.105185 H 6.032787 13.513141 3.986001 0.112313 H -0.775473 13.863380 3.364895 0.128651 H 0.585375 -1.109512 4.003065 0.094960 H 7.573673 1.253301 4.422823 0.091377 H 6.151472 -0.415771 3.849494 0.120038 H -1.284410 10.555540 15.503771 0.100558 H -1.260271 8.984323 15.476469 0.096547 H -0.433503 9.393965 13.114900 0.139767 H 1.448349 9.442704 11.766894 0.112578 H 3.688265 10.046867 14.909966 0.095929 H 1.865755 10.199082 16.244321 0.135057 H 6.414991 13.084842 6.705901 0.120247 H -0.757369 -0.819025 7.091533 0.125411 H 5.442382 0.190545 7.535181 0.126253 H -0.969594 6.764716 13.210455 0.139478 H 2.021658 10.598289 0.119444 0.137170 H -4.193184 6.602153 15.582262 0.111394 H 2.026684 6.885036 14.138702 0.105377 H 1.003785 6.328079 13.077361 0.111980 H 4.253525 5.977840 13.698467 0.127916 H 5.614373 4.271732 13.060297 0.095710 H 2.544671 1.908919 12.640539 0.092484 H 1.122470 3.577991 13.213868 0.119712 H 3.744593 9.285680 1.559591 0.101429 H 3.768732 10.856897 1.586893 0.095558 H 4.595499 10.447255 3.948462 0.137850 H 6.477351 10.398516 5.296468 0.112921 H 8.717268 9.794353 2.153396 0.095103 H 6.894759 9.642138 0.819041 0.135054 H 1.385990 6.756378 10.357461 0.118342 H 4.271630 3.981245 9.971829 0.124551 H 0.413382 2.971675 9.528181 0.123770 H 0.969588 -1.574784 13.210455 0.138006 H 8.036342 2.258789 0.119444 0.137591 H 4.193177 -1.737347 15.582262 0.111764 H -2.026690 -1.454464 14.138702 0.105185 H -1.003791 -2.011421 13.077361 0.112313 H 5.804469 -2.361660 13.698467 0.128651 H 4.443621 12.611232 13.060297 0.094960 H -2.544677 10.248419 12.640539 0.091377 H -1.122476 11.917491 13.213868 0.120038 H 6.313406 0.946180 1.559591 0.100558 H 6.289267 2.517397 1.586893 0.096547 H 5.462499 2.107755 3.948462 0.139766 H 3.580647 2.059016 5.296468 0.112578 H 1.340731 1.454853 2.153396 0.095928 H 3.163241 1.302638 0.819041 0.135057 H -1.385995 -1.583122 10.357461 0.120247 H 5.786365 12.320745 9.971829 0.125411 H -0.413386 11.311175 9.528181 0.126254 H 5.998590 4.737004 3.852907 0.139478 H 3.007338 0.903431 16.943918 0.137169 H 9.222180 4.899567 1.481100 0.111394 H 3.002312 4.616684 2.924660 0.105377 H 4.025211 5.173641 3.986001 0.111980 H 0.775471 5.523880 3.364895 0.127916 H -0.585377 7.229988 4.003065 0.095710 H 2.484325 9.592801 4.422823 0.092484 H 3.906526 7.923729 3.849494 0.119712 H 1.284403 2.216040 15.503771 0.101429 H 1.260264 0.644823 15.476469 0.095558 H 0.433497 1.054465 13.114900 0.137850 H -1.448355 1.103204 11.766894 0.112922 H -3.688272 1.707367 14.909966 0.095103 H -1.865763 1.859582 16.244321 0.135054 H 3.643006 4.745342 6.705901 0.118342 H 0.757366 7.520475 7.091533 0.124551 H 4.615614 8.530045 7.535181 0.123771 C 1.529821 12.156115 3.791479 0.575344 C 2.290206 13.012266 2.822280 -0.030026 C 3.657088 13.310864 3.047516 -0.241741 C 4.389311 13.951628 2.068079 0.156166 C 3.800918 14.334914 0.887295 0.160008 C 2.437053 14.118446 0.655233 -0.222987 C 1.732993 13.429314 1.634670 -0.120579 C 6.571896 13.745486 3.214737 -0.063134 C 7.522377 14.845532 3.552592 0.164094 C 8.910381 14.685066 3.586719 -0.188070 C -0.330909 -0.960145 3.945049 0.099194 C 7.922686 0.420976 4.197587 0.078299 C 7.065744 -0.583367 3.863145 -0.190455 C -0.738261 9.773457 15.684642 -0.069146 C 0.510943 9.806925 14.821236 0.166877 C 0.400305 9.563608 13.490294 -0.202709 C 1.541888 9.571133 12.684903 0.108256 C 2.845405 9.951647 14.531159 0.086881 C 1.762158 10.015841 15.336550 -0.187580 C 4.263585 -2.169572 7.210977 0.593847 C 5.695844 -1.760415 7.159787 -0.022200 C 6.667447 13.964793 6.873122 -0.130623 C -2.018642 14.318735 6.838995 -0.036178 C -1.657560 -1.052128 7.084708 -0.115894 C 7.449959 -0.080734 7.313357 -0.018228 C 6.087100 -0.458201 7.364547 -0.122515 C -0.990715 13.253195 6.552331 0.604850 C 7.795954 1.372348 7.378198 0.582074 C -3.499181 7.685105 13.271883 0.576596 C -2.738797 6.828954 14.241082 -0.029900 C -1.371914 6.530356 14.015846 -0.246133 C -0.639692 5.889592 14.995283 0.160684 C -1.228086 5.506306 16.176067 0.155242 C -2.591950 5.722774 16.408129 -0.220366 C -3.296010 6.411906 15.428692 -0.119943 C 1.542894 6.095734 13.848625 -0.062798 C 2.493375 4.995688 13.510770 0.163200 C 3.881379 5.156154 13.476643 -0.189757 C 4.698089 4.122365 13.118313 0.102633 C 2.893684 2.741244 12.865775 0.074616 C 2.036742 3.745587 13.200217 -0.187050 C 4.290742 10.067763 1.378720 -0.068226 C 5.539946 10.034295 2.242126 0.164518 C 5.429308 10.277612 3.573068 -0.196594 C 6.570890 10.270087 4.378459 0.104331 C 7.874408 9.889573 2.532203 0.087738 C 6.791161 9.825379 1.726812 -0.187524 C -0.765416 5.331792 9.852385 0.594891 C 0.666843 4.922635 9.903575 -0.020687 C 1.638446 5.876427 10.190240 -0.127440 C 3.010357 5.522485 10.224367 -0.038630 C 3.371439 4.214348 9.978654 -0.115385 C 2.420958 3.242954 9.750005 -0.016617 C 1.058099 3.620421 9.698815 -0.120415 C 4.038285 6.588025 10.511031 0.603175 C 2.766954 1.789872 9.685164 0.581488 C 3.499175 -0.654395 13.271883 0.575344 C 2.738790 -1.510546 14.241082 -0.030026 C 1.371908 -1.809144 14.015846 -0.241741 C 0.639685 -2.449908 14.995283 0.156167 C 1.228078 -2.833194 16.176067 0.160008 C 2.591943 -2.616726 16.408129 -0.222987 C 3.296003 -1.927594 15.428692 -0.120579 C -1.542900 -2.243766 13.848625 -0.063134 C -2.493381 -3.343812 13.510770 0.164094 C -3.881385 -3.183346 13.476643 -0.188070 C 5.359905 12.461865 13.118313 0.099194 C -2.893690 11.080744 12.865775 0.078299 C -2.036748 12.085087 13.200217 -0.190455 C 5.767257 1.728263 1.378720 -0.069145 C 4.518053 1.694795 2.242126 0.166877 C 4.628691 1.938112 3.573068 -0.202709 C 3.487108 1.930587 4.378459 0.108256 C 2.183591 1.550073 2.532203 0.086882 C 3.266838 1.485879 1.726812 -0.187580 C 0.765411 -3.007708 9.852385 0.593848 C -0.666848 13.262135 9.903575 -0.022200 C -1.638451 -2.463073 10.190240 -0.130623 C -3.010362 -2.817015 10.224367 -0.036178 C 6.686556 12.553848 9.978654 -0.115894 C -2.420963 11.582454 9.750005 -0.018228 C -1.058104 11.959921 9.698815 -0.122515 C 6.019711 -1.751475 10.511031 0.604849 C -2.766958 10.129372 9.685164 0.582074 C 8.528177 3.816615 3.791479 0.576596 C 7.767793 4.672766 2.822280 -0.029900 C 6.400910 4.971364 3.047516 -0.246132 C 5.668688 5.612128 2.068079 0.160684 C 6.257082 5.995414 0.887295 0.155242 C 7.620946 5.778946 0.655233 -0.220366 C 8.325006 5.089814 1.634670 -0.119942 C 3.486102 5.405986 3.214737 -0.062798 C 2.535621 6.506032 3.552592 0.163200 C 1.147617 6.345566 3.586719 -0.189757 C 0.330907 7.379355 3.945049 0.102633 C 2.135312 8.760476 4.197587 0.074616 C 2.992254 7.756133 3.863145 -0.187050 C 0.738254 1.433957 15.684642 -0.068226 C -0.510950 1.467425 14.821236 0.164518 C -0.400312 1.224108 13.490294 -0.196594 C -1.541894 1.231633 12.684903 0.104332 C -2.845412 1.612147 14.531159 0.087739 C -1.762165 1.676341 15.336550 -0.187524 C 5.794412 6.169928 7.210977 0.594891 C 4.362153 6.579085 7.159787 -0.020688 C 3.390550 5.625293 6.873122 -0.127440 C 2.018639 5.979235 6.838995 -0.038630 C 1.657557 7.287372 7.084708 -0.115386 C 2.608038 8.258766 7.313357 -0.016617 C 3.970897 7.881299 7.364547 -0.120415 C 0.990711 4.913695 6.552331 0.603175 C 2.262042 9.711848 7.378198 0.581488 N 2.758906 9.756470 13.189979 -0.244282 N -0.805647 0.251712 4.211238 -0.248639 N 7.787908 10.084750 3.873383 -0.243342 N 4.223351 2.910508 12.852124 -0.249815 N 2.270090 1.745250 3.873383 -0.244282 N 5.834643 11.250008 12.852124 -0.248639 N -2.758912 1.416970 13.189979 -0.243342 N 0.805645 8.591212 4.211238 -0.249815 O 2.116202 11.826610 4.866471 -0.602347 O 0.385221 11.759520 3.460450 -0.574757 O 5.745129 14.244943 2.156809 -0.203526 O 4.661883 14.934321 -0.027301 -0.187025 O 3.980955 13.381382 6.740028 -0.549488 O 3.389544 -1.377002 7.671688 -0.610965 O -1.356826 12.126463 6.214476 -0.551209 O 0.221274 13.621677 6.695663 -0.587588 O -1.081237 1.771106 7.135898 -0.609706 O 6.903809 2.206683 7.668275 -0.522666 O -2.912800 8.014610 12.196891 -0.603299 O 5.414218 8.081700 13.602912 -0.575489 O 0.716126 5.596277 14.906553 -0.204808 O 4.661883 10.084179 0.027301 -0.185621 O -1.048046 6.459839 10.323334 -0.550818 O -1.639456 4.539222 9.391674 -0.612199 O 3.672173 7.714757 10.848886 -0.550058 O 5.250274 6.219543 10.367699 -0.587009 O 3.947763 1.391114 9.927464 -0.610421 O 1.874809 0.955537 9.395087 -0.522472 O 2.912794 -0.324890 12.196891 -0.602347 O 4.643775 -0.257800 13.602912 -0.574757 O -0.716133 -2.743223 14.906553 -0.203526 O 5.396117 1.744679 0.027301 -0.187025 O 1.048041 -1.879662 10.323334 -0.549488 O 1.639452 12.878722 9.391674 -0.610965 O 6.385822 -0.624743 10.848886 -0.551209 O 4.807722 -2.119957 10.367699 -0.587588 O 6.110233 9.730614 9.927464 -0.609706 O -1.874813 9.295037 9.395087 -0.522666 O 7.941796 3.487110 4.866471 -0.603299 O -0.385222 3.420020 3.460450 -0.575489 O 4.312870 5.905443 2.156809 -0.204808 O 5.396117 6.594821 -0.027301 -0.185621 O 6.077042 5.041881 6.740028 -0.550818 O 6.668452 6.962498 7.671688 -0.612199 O 1.356823 3.786963 6.214476 -0.550058 O -0.221278 5.282177 6.695663 -0.587008 O 1.081233 10.110606 7.135898 -0.610421 O 3.154187 10.546183 7.668275 -0.522472 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 2.029200 12.470920 7.138969 1.066989 163.782776 0.42742122E+04 0.16142208E+06 22.559004 20.198919 0.593165 1.930390 0.998787 74.437098 197.316103 0.453073 0.357957 -1.218281 0.036891 0.015335 0.009581 0.041084 -0.046340 -0.016902 -0.001585 -0.026988 0.061542 -0.061113 0.019056 0.042057 25.134330 24.986902 -0.082130 -0.867564 25.432363 2.760194 24.983723 -0.000008 2 Cd 4.681594 9.452189 11.837878 0.919347 161.914211 0.41552806E+04 0.15616780E+06 22.439112 19.916958 1.090756 2.044329 0.998258 77.794950 207.187683 0.455238 0.357995 -1.215592 -0.007743 -0.061306 -0.140677 0.153650 -0.061295 0.123302 -0.121353 0.041727 0.123860 -0.135620 -0.079181 0.214800 24.968696 25.272447 5.665799 -1.977727 28.708209 2.622575 20.925433 -0.000004 3 Cd 7.058199 7.370300 9.924393 1.068029 163.645791 0.42693746E+04 0.16119102E+06 22.545626 20.186761 0.588389 1.929378 0.998794 74.398026 197.172094 0.453241 0.357932 -1.218324 0.037690 -0.015804 -0.009133 0.041878 0.046914 0.017382 -0.001935 -0.026183 0.062117 -0.061818 0.019348 0.042470 25.119122 24.978230 0.086830 0.863974 25.414993 2.756233 24.964142 -0.000008 4 Cd -0.347405 10.389031 5.225484 0.919673 161.894309 0.41541688E+04 0.15611612E+06 22.438388 19.915113 1.088393 2.043866 0.998226 77.780683 207.145481 0.455229 0.358024 -1.215563 -0.006919 0.061438 0.140877 0.153847 0.061919 -0.123500 -0.121527 0.044453 0.123231 -0.136131 -0.079297 0.215428 24.969207 25.278264 -5.671389 1.977580 28.707368 2.624543 20.921990 -0.000004 5 Cd 2.999796 -0.969200 9.924393 1.066989 163.782763 0.42742117E+04 0.16142206E+06 22.559003 20.198917 0.593165 1.930390 0.998787 74.437095 197.316091 0.453073 0.357957 -1.218281 -0.036891 -0.015335 -0.009581 0.041084 -0.046340 -0.016902 -0.001585 -0.026988 0.061542 -0.061113 0.019056 0.042057 25.134328 24.986901 -0.082131 -0.867564 25.432361 2.760194 24.983722 -0.000008 6 Cd 0.347402 2.049531 5.225484 0.919347 161.914194 0.41552801E+04 0.15616778E+06 22.439110 19.916956 1.090756 2.044329 0.998258 77.794946 207.187666 0.455238 0.357995 -1.215592 0.007743 0.061306 0.140677 0.153650 -0.061295 0.123302 -0.121353 0.041727 0.123860 -0.135620 -0.079180 0.214800 24.968694 25.272444 5.665798 -1.977727 28.708206 2.622575 20.925432 -0.000004 7 Cd -2.029203 4.131420 7.138969 1.068029 163.645785 0.42693744E+04 0.16119101E+06 22.545625 20.186760 0.588389 1.929378 0.998794 74.398025 197.172090 0.453241 0.357932 -1.218324 -0.037691 0.015804 0.009133 0.041878 0.046914 0.017382 -0.001935 -0.026183 0.062117 -0.061818 0.019348 0.042470 25.119120 24.978228 0.086831 0.863974 25.414992 2.756234 24.964142 -0.000008 8 Cd 5.376401 1.112689 11.837878 0.919673 161.894339 0.41541697E+04 0.15611616E+06 22.438391 19.915116 1.088392 2.043866 0.998226 77.780687 207.145502 0.455229 0.358024 -1.215563 0.006919 -0.061438 -0.140877 0.153847 0.061919 -0.123500 -0.121527 0.044453 0.123231 -0.136131 -0.079297 0.215428 24.969211 25.278268 -5.671391 1.977580 28.707373 2.624544 20.921992 -0.000004 9 H 4.059408 13.076504 3.852907 0.138006 0.928481 0.68930354E+01 0.66387759E+02 1.668870 1.610424 -1.445939 2.204383 0.992962 3.768878 11.086927 0.450741 1.410916 -0.679435 0.009201 -0.006174 0.034618 0.036348 0.001743 0.005719 -0.004589 0.006037 0.009060 -0.008563 0.000068 0.008495 1.681719 1.680030 0.014128 0.236063 1.426123 -0.152215 1.939004 -0.000001 10 H -3.007346 9.242931 16.943918 0.137591 0.975757 0.71012560E+01 0.67572619E+02 1.623104 1.559417 -0.878632 2.479374 0.999128 3.256944 8.935346 0.501244 1.284165 -0.709318 -0.023472 0.010429 -0.029322 0.038981 0.003205 0.007627 -0.012751 0.021617 0.000761 -0.020793 0.005535 0.015258 1.625881 1.511569 -0.066016 0.196203 1.401312 -0.229695 1.964760 0.000003 11 H 0.835819 13.239067 1.481100 0.111764 1.068991 0.79377029E+01 0.77279049E+02 1.684690 1.615935 -0.939029 2.429571 0.998593 3.401710 9.287806 0.509982 1.233629 -0.720044 -0.037188 -0.007652 -0.010165 0.039304 0.003516 0.010627 -0.005157 0.024255 0.009253 -0.016816 -0.001289 0.018104 1.693403 2.204347 0.115837 -0.017069 1.388802 0.000464 1.487059 0.000004 12 H 7.055686 12.956184 2.924660 0.105185 1.076105 0.83306568E+01 0.82871319E+02 1.761532 1.706183 -0.919545 2.438868 0.996929 3.607336 10.268645 0.469870 1.310398 -0.702574 0.022830 -0.024448 -0.012278 0.035633 -0.007462 0.001336 0.005256 0.006028 0.010072 -0.011502 0.003906 0.007596 1.765283 1.700830 -0.307461 -0.063120 2.150139 0.235352 1.444881 0.000001 13 H 6.032787 13.513141 3.986001 0.112313 0.908714 0.70307938E+01 0.67733795E+02 1.629314 1.610760 -1.026638 2.390479 0.995728 3.698175 10.716033 0.459427 1.383848 -0.685924 -0.023172 -0.005097 0.029279 0.037685 -0.004384 -0.005111 -0.005993 0.012460 0.010560 -0.012723 0.003542 0.009181 1.623978 1.671421 0.158312 -0.202278 1.413032 -0.095553 1.787481 -0.000002 14 H -0.775473 13.863380 3.364895 0.128651 0.965145 0.69096540E+01 0.66412098E+02 1.698495 1.601121 -1.277509 2.279709 0.994489 3.710328 10.809810 0.458028 1.391308 -0.683621 0.012978 -0.029677 -0.005565 0.032866 0.002681 0.003661 0.007107 0.004998 -0.015029 -0.010187 0.000811 0.009376 1.736281 1.746573 -0.427056 -0.130760 2.091345 0.203624 1.370924 0.000002 15 H 0.585375 -1.109512 4.003065 0.094960 1.101507 0.79809567E+01 0.78629497E+02 1.790635 1.673951 -0.972708 2.418337 0.997210 3.585859 10.193665 0.472187 1.316625 -0.700997 0.045359 -0.013163 0.009710 0.048218 -0.003706 0.006601 0.003239 0.014134 -0.043966 -0.017003 0.000627 0.016376 1.838612 2.583268 -0.164575 -0.035840 1.546370 0.015265 1.386199 -0.000004 16 H 7.573673 1.253301 4.422823 0.091377 0.990209 0.70036404E+01 0.67710435E+02 1.741628 1.620823 -1.233437 2.283515 0.994007 3.902797 11.496358 0.450397 1.406626 -0.680069 -0.021038 0.037284 0.014062 0.045060 -0.007145 -0.004553 0.003392 0.008968 -0.025961 -0.010133 -0.004019 0.014152 1.802355 1.542292 -0.273550 0.012641 2.431701 0.161621 1.433070 0.000000 17 H 6.151472 -0.415771 3.849494 0.120038 0.990368 0.75229922E+01 0.73573433E+02 1.706620 1.656681 -1.211680 2.308986 0.994748 3.681172 10.681395 0.457780 1.368102 -0.689185 -0.033161 0.000219 0.003100 0.033306 0.005012 -0.001287 0.002616 0.009332 -0.042031 -0.014586 0.000732 0.013854 1.710419 2.144761 -0.175818 0.123902 1.582463 -0.024354 1.404033 -0.000004 18 H -1.284410 10.555540 15.503771 0.100558 1.077132 0.83427820E+01 0.82996865E+02 1.759044 1.702014 -0.887212 2.444448 0.997443 3.652532 10.387281 0.472834 1.302106 -0.703904 -0.017757 0.030621 0.001192 0.035417 -0.007272 -0.002868 0.005886 -0.005554 0.001940 -0.008260 -0.003123 0.011383 1.769955 1.595602 -0.381177 0.095728 2.121373 -0.241428 1.592890 0.000002 19 H -1.260271 8.984323 15.476469 0.096547 1.021333 0.80199544E+01 0.80089787E+02 1.770096 1.724434 -1.357611 2.216017 0.992955 4.055675 12.083658 0.441112 1.390440 -0.683043 -0.016611 -0.028206 -0.003634 0.032935 0.002636 0.003798 -0.004840 -0.003146 0.016225 -0.008259 -0.000118 0.008378 1.771225 1.627978 0.387288 0.006711 2.072950 0.150207 1.612747 0.000006 20 H -0.433503 9.393965 13.114900 0.139767 0.834521 0.58337959E+01 0.53669680E+02 1.542822 1.475039 -0.991702 2.432279 0.997574 3.387994 9.610844 0.476037 1.398580 -0.683733 -0.031518 -0.006780 -0.017112 0.036499 0.000514 0.001005 0.002772 0.020758 0.024439 -0.014794 0.005881 0.008913 1.560023 1.913606 0.036963 0.246878 1.346608 0.025283 1.419857 -0.000001 21 H 1.448349 9.442704 11.766894 0.112578 0.953150 0.65728025E+01 0.61154308E+02 1.578255 1.483287 -0.756860 2.533266 0.999723 3.190371 8.566643 0.524443 1.255253 -0.715610 -0.009060 -0.006358 -0.051721 0.052892 0.005844 0.003634 0.002267 0.021844 0.046938 -0.020259 0.003233 0.017026 1.614517 1.329205 -0.032618 0.019309 1.334347 0.125064 2.180000 -0.000007 22 H 3.688265 10.046867 14.909966 0.095929 1.163412 0.84079151E+01 0.82721671E+02 1.759288 1.644280 -0.950891 2.425800 0.997887 3.406324 9.231708 0.516275 1.205853 -0.726969 0.041717 0.001678 0.024702 0.048511 0.002162 0.009710 0.005011 0.027561 0.037789 -0.020849 0.000082 0.020767 1.788054 2.441304 0.099418 0.243416 1.417922 0.056556 1.504937 -0.000002 23 H 1.865755 10.199082 16.244321 0.135057 1.022405 0.74669352E+01 0.71826673E+02 1.654401 1.582911 -1.028912 2.402489 0.998349 3.341637 9.166086 0.506012 1.258352 -0.714151 0.006100 0.009791 0.034660 0.036529 -0.001167 0.010823 0.009131 0.015366 0.023780 -0.016733 -0.001535 0.018268 1.654858 1.421491 0.023349 -0.041542 1.378099 0.214048 2.164983 -0.000002 24 H 6.414991 13.084842 6.705901 0.120247 1.018746 0.78248102E+01 0.77209135E+02 1.729347 1.681587 -1.313894 2.257476 0.994985 3.733568 10.848530 0.458053 1.355177 -0.691469 -0.012244 -0.037955 -0.001038 0.039895 0.006602 -0.001697 0.000863 -0.021826 -0.019303 -0.010414 -0.005564 0.015978 1.745630 1.605400 0.152636 0.038825 2.081544 0.153109 1.549947 -0.000004 25 H -0.757369 -0.819025 7.091533 0.125411 0.980254 0.75194800E+01 0.73657971E+02 1.707587 1.666868 -1.245011 2.297925 0.995254 3.681179 10.750700 0.451262 1.385625 -0.685807 0.039562 0.009005 0.008215 0.041397 0.005923 0.003259 0.003404 0.023269 -0.015510 -0.011584 -0.004793 0.016378 1.716677 2.061971 0.143753 0.023133 1.617766 -0.014271 1.470295 -0.000005 26 H 5.442382 0.190545 7.535181 0.126253 1.034169 0.78040296E+01 0.77118720E+02 1.760816 1.689736 -1.387998 2.228553 0.993691 3.759615 11.009474 0.451767 1.371988 -0.687859 -0.027495 0.027042 0.010524 0.039975 -0.012260 0.000717 0.001104 0.001956 -0.017100 -0.009854 -0.005297 0.015151 1.789044 1.887331 -0.336601 -0.158029 1.957987 0.105538 1.521813 -0.000008 27 H -0.969594 6.764716 13.210455 0.139478 0.924125 0.68594505E+01 0.66041338E+02 1.669978 1.611561 -1.443655 2.206733 0.992956 3.769701 11.119100 0.448068 1.419828 -0.677774 0.008638 0.006120 -0.034178 0.035780 -0.001386 -0.005567 -0.004591 0.006238 0.009448 -0.008342 -0.000185 0.008527 1.682845 1.681467 -0.014353 -0.235907 1.427122 -0.152231 1.939945 -0.000001 28 H 2.021658 10.598289 0.119444 0.137170 0.978004 0.71204248E+01 0.67791247E+02 1.624385 1.560532 -0.878793 2.478642 0.999125 3.260637 8.943795 0.501612 1.282540 -0.709642 -0.023457 -0.010415 0.028987 0.038717 -0.003216 -0.007842 -0.012804 0.021702 0.001785 -0.020932 0.005451 0.015481 1.627176 1.512602 0.066208 -0.196645 1.402128 -0.230163 1.966798 0.000003 29 H -4.193184 6.602153 15.582262 0.111394 1.072716 0.79754767E+01 0.77768719E+02 1.691435 1.622022 -0.949064 2.424980 0.998417 3.409671 9.328482 0.507773 1.237052 -0.719270 -0.037105 0.008102 0.010055 0.039288 -0.003261 -0.010675 -0.005152 0.024551 0.008854 -0.016775 -0.001476 0.018251 1.700279 2.214759 -0.116714 0.017124 1.393574 0.000381 1.492503 0.000004 30 H 2.026684 6.885036 14.138702 0.105377 1.077061 0.83397725E+01 0.82987599E+02 1.762775 1.707237 -0.924132 2.436615 0.996965 3.609167 10.276621 0.469659 1.310583 -0.702525 0.023072 0.024399 0.012128 0.035703 0.007332 -0.001412 0.005064 0.006009 0.010248 -0.011338 0.004010 0.007328 1.766585 1.702099 0.308058 0.063297 2.151908 0.235710 1.445748 0.000001 31 H 1.003785 6.328079 13.077361 0.111980 0.910272 0.70465333E+01 0.67928116E+02 1.631554 1.612827 -1.033091 2.387551 0.995666 3.703250 10.736552 0.458987 1.384304 -0.685820 -0.022868 0.004839 -0.029478 0.037621 0.003945 0.005059 -0.006155 0.012590 0.010107 -0.012585 0.003394 0.009191 1.626255 1.673876 -0.158714 0.202847 1.414676 -0.095827 1.790213 -0.000002 32 H 4.253525 5.977840 13.698467 0.127916 0.963815 0.68945717E+01 0.66183099E+02 1.691851 1.595496 -1.241203 2.294308 0.994847 3.700347 10.748491 0.460841 1.384572 -0.684946 0.012960 0.029935 0.006035 0.033173 -0.002485 -0.003552 0.007089 0.005564 -0.016058 -0.010439 0.001152 0.009287 1.729202 1.739607 0.423801 0.129879 2.081532 0.202158 1.366466 0.000002 33 H 5.614373 4.271732 13.060297 0.095710 1.101540 0.79817165E+01 0.78663981E+02 1.793115 1.675868 -0.982655 2.414657 0.997088 3.587696 10.211288 0.470990 1.319516 -0.700389 0.044775 0.012895 -0.009572 0.047567 0.003719 -0.006632 0.002953 0.014276 -0.044845 -0.017149 0.000543 0.016606 1.841344 2.588411 0.165229 0.035917 1.548044 0.015262 1.387576 -0.000005 34 H 2.544671 1.908919 12.640539 0.092484 0.989389 0.69969194E+01 0.67620015E+02 1.739558 1.619190 -1.225450 2.286457 0.994159 3.898535 11.476538 0.451043 1.405141 -0.680341 -0.020322 -0.036672 -0.014209 0.044269 0.007245 0.004537 0.003176 0.008982 -0.025916 -0.010021 -0.004153 0.014175 1.800072 1.540899 0.272859 -0.012728 2.427574 0.161065 1.431744 0.000000 35 H 1.122470 3.577991 13.213868 0.119712 0.989729 0.75119142E+01 0.73404420E+02 1.702673 1.652903 -1.191293 2.317434 0.995040 3.674317 10.641177 0.459578 1.363877 -0.690034 -0.033412 -0.000436 -0.002994 0.033549 -0.004859 0.001184 0.002429 0.009638 -0.042281 -0.014587 0.000695 0.013891 1.706462 2.139665 0.175245 -0.123432 1.578698 -0.024335 1.401022 -0.000004 36 H 3.744593 9.285680 1.559591 0.101429 1.079215 0.83643371E+01 0.83288322E+02 1.763279 1.705695 -0.891485 2.442257 0.997303 3.657896 10.416874 0.471575 1.304376 -0.703401 -0.017295 -0.029762 -0.001365 0.034450 0.007589 0.002646 0.005776 -0.005665 0.001205 -0.008494 -0.002964 0.011457 1.774364 1.599106 0.383051 -0.096105 2.127804 -0.242492 1.596183 0.000002 37 H 3.768732 10.856897 1.586893 0.095558 1.025297 0.80634909E+01 0.80679088E+02 1.778632 1.732196 -1.383692 2.204828 0.992762 4.074793 12.174662 0.438699 1.395411 -0.682049 -0.016889 0.028423 0.003583 0.033256 -0.002691 -0.003756 -0.004913 -0.003252 0.016324 -0.008333 -0.000107 0.008440 1.779907 1.635444 -0.390677 -0.006845 2.084276 0.151562 1.620000 0.000006 38 H 4.595499 10.447255 3.948462 0.137850 0.838313 0.58656587E+01 0.54034852E+02 1.547221 1.478813 -0.993759 2.430751 0.997518 3.397576 9.643588 0.475563 1.398109 -0.683809 -0.032617 0.007006 0.017365 0.037610 -0.000340 -0.000891 0.003000 0.020621 0.024994 -0.014866 0.005847 0.009019 1.564595 1.920597 -0.037388 -0.248541 1.349675 0.025468 1.423513 -0.000001 39 H 6.477351 10.398516 5.296468 0.112921 0.951971 0.65644228E+01 0.61058197E+02 1.577063 1.482455 -0.758542 2.532732 0.999713 3.188962 8.562197 0.524519 1.255445 -0.715567 -0.009036 0.006690 0.051731 0.052938 -0.005728 -0.003578 0.002326 0.022016 0.047143 -0.020322 0.003258 0.017064 1.613182 1.328652 0.032603 -0.019188 1.333661 0.124710 2.177233 -0.000008 40 H 8.717268 9.794353 2.153396 0.095103 1.167396 0.84443776E+01 0.83195755E+02 1.765883 1.649866 -0.961334 2.421691 0.997821 3.412688 9.264617 0.514294 1.208818 -0.726301 0.041851 -0.001546 -0.024804 0.048674 -0.002167 -0.009856 0.004887 0.027452 0.037764 -0.020757 -0.000102 0.020859 1.794973 2.452540 -0.100086 -0.245001 1.422350 0.056930 1.510031 -0.000002 41 H 6.894759 9.642138 0.819041 0.135054 1.022769 0.74711807E+01 0.71883718E+02 1.655359 1.583817 -1.029414 2.402488 0.998376 3.342976 9.173291 0.505607 1.259075 -0.713989 0.005785 -0.009747 -0.034530 0.036343 0.001021 -0.010863 0.009119 0.015197 0.024383 -0.016651 -0.001751 0.018403 1.655809 1.422295 -0.023372 0.041623 1.378801 0.214259 2.166332 -0.000002 42 H 1.385990 6.756378 10.357461 0.118342 1.023122 0.78688060E+01 0.77768040E+02 1.735738 1.687436 -1.320790 2.254170 0.994958 3.746213 10.901285 0.456706 1.356992 -0.691097 -0.012195 0.038723 0.000767 0.040605 -0.006519 0.001510 0.001031 -0.022222 -0.019323 -0.010415 -0.005703 0.016119 1.752201 1.611094 -0.153792 -0.039093 2.090450 0.154167 1.555059 -0.000004 43 H 4.271630 3.981245 9.971829 0.124551 0.981011 0.75273264E+01 0.73757849E+02 1.708959 1.668153 -1.251726 2.295019 0.995092 3.683618 10.761308 0.450896 1.386316 -0.685686 0.039791 -0.008479 -0.008467 0.041556 -0.006325 -0.003127 0.003553 0.023623 -0.014838 -0.012029 -0.004557 0.016586 1.718078 2.063821 -0.143902 -0.023145 1.619077 -0.014310 1.471336 -0.000005 44 H 0.413382 2.971675 9.528181 0.123770 1.039514 0.78514166E+01 0.77672649E+02 1.763631 1.692298 -1.387090 2.227927 0.993775 3.768110 11.025661 0.452636 1.367845 -0.688662 -0.027891 -0.027525 -0.011162 0.040745 0.012417 -0.000749 0.001110 0.002020 -0.017671 -0.009945 -0.005460 0.015405 1.791976 1.890580 0.337371 0.158440 1.961325 0.105792 1.524022 -0.000008 45 H 0.969588 -1.574784 13.210455 0.138006 0.928481 0.68930386E+01 0.66387796E+02 1.668870 1.610424 -1.445939 2.204383 0.992962 3.768879 11.086930 0.450741 1.410916 -0.679435 -0.009201 0.006174 -0.034618 0.036348 0.001743 0.005719 -0.004589 0.006037 0.009060 -0.008563 0.000068 0.008495 1.681719 1.680030 0.014128 0.236063 1.426123 -0.152215 1.939005 -0.000001 46 H 8.036342 2.258789 0.119444 0.137591 0.975758 0.71012646E+01 0.67572724E+02 1.623105 1.559419 -0.878633 2.479373 0.999128 3.256946 8.935354 0.501244 1.284165 -0.709318 0.023472 -0.010429 0.029322 0.038981 0.003205 0.007627 -0.012751 0.021617 0.000761 -0.020793 0.005536 0.015258 1.625882 1.511570 -0.066016 0.196204 1.401313 -0.229695 1.964762 0.000003 47 H 4.193177 -1.737347 15.582262 0.111764 1.068990 0.79376987E+01 0.77279001E+02 1.684690 1.615935 -0.939028 2.429572 0.998593 3.401709 9.287804 0.509982 1.233629 -0.720044 0.037188 0.007652 0.010165 0.039304 0.003516 0.010627 -0.005157 0.024255 0.009253 -0.016815 -0.001289 0.018104 1.693403 2.204347 0.115837 -0.017069 1.388802 0.000464 1.487059 0.000004 48 H -2.026690 -1.454464 14.138702 0.105185 1.076105 0.83306571E+01 0.82871327E+02 1.761532 1.706183 -0.919545 2.438868 0.996929 3.607336 10.268647 0.469870 1.310399 -0.702574 -0.022830 0.024448 0.012278 0.035633 -0.007462 0.001336 0.005256 0.006028 0.010072 -0.011502 0.003906 0.007596 1.765284 1.700830 -0.307461 -0.063120 2.150140 0.235353 1.444881 0.000001 49 H -1.003791 -2.011421 13.077361 0.112313 0.908713 0.70307887E+01 0.67733739E+02 1.629314 1.610760 -1.026638 2.390480 0.995728 3.698174 10.716032 0.459427 1.383849 -0.685924 0.023172 0.005097 -0.029279 0.037685 -0.004384 -0.005111 -0.005993 0.012460 0.010560 -0.012723 0.003542 0.009181 1.623978 1.671421 0.158312 -0.202278 1.413032 -0.095553 1.787481 -0.000002 50 H 5.804469 -2.361660 13.698467 0.128651 0.965145 0.69096532E+01 0.66412090E+02 1.698495 1.601121 -1.277509 2.279708 0.994489 3.710328 10.809811 0.458028 1.391308 -0.683621 -0.012978 0.029677 0.005565 0.032866 0.002681 0.003661 0.007107 0.004998 -0.015029 -0.010187 0.000811 0.009376 1.736281 1.746573 -0.427056 -0.130760 2.091345 0.203624 1.370924 0.000002 51 H 4.443621 12.611232 13.060297 0.094960 1.101506 0.79809527E+01 0.78629453E+02 1.790635 1.673951 -0.972708 2.418337 0.997210 3.585858 10.193664 0.472186 1.316625 -0.700997 -0.045359 0.013163 -0.009710 0.048218 -0.003706 0.006601 0.003240 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-0.609706 39.859676 0.66027413E+03 0.16708647E+05 9.257117 7.989378 0.244801 2.104882 0.996036 29.174647 78.670543 0.667661 0.362521 -1.136264 0.015581 0.021760 -0.044304 0.051760 0.043367 -0.006151 -0.020039 0.124596 0.125416 -0.098944 0.036452 0.062491 10.244660 11.943743 4.131291 -1.583936 10.999969 -0.958817 7.790268 -0.000012 230 O -1.874813 9.295037 9.395087 -0.522666 31.189545 0.47776929E+03 0.11103054E+05 7.695750 6.659416 0.829241 2.333252 0.998976 26.422328 67.326371 0.757175 0.348085 -1.152809 -0.011069 0.005124 -0.010882 0.016346 -0.059276 0.017222 0.009245 -0.025001 0.081102 -0.077622 0.029802 0.047820 8.403961 7.580245 -1.950294 -1.248454 11.702139 0.929169 5.929499 -0.000017 231 O 7.941796 3.487110 4.866471 -0.603299 41.551543 0.68213294E+03 0.17400213E+05 9.550518 8.158623 0.084198 2.064520 0.993676 28.953261 78.346102 0.656182 0.365928 -1.133786 -0.008134 0.006463 -0.024039 0.026188 0.051218 -0.042851 0.007628 -0.052569 0.058633 -0.083581 0.025803 0.057778 10.436743 7.550860 0.188486 -1.129632 8.512255 -2.249543 15.247115 0.000002 232 O -0.385222 3.420020 3.460450 -0.575489 35.732412 0.59128833E+03 0.14556738E+05 8.595694 7.561173 0.266528 2.128619 0.995320 28.231552 75.103467 0.686169 0.362585 -1.136137 -0.020975 0.012809 0.023982 0.034339 -0.005532 0.009572 0.029664 0.021308 -0.154932 -0.064098 0.026168 0.037930 9.164759 13.007636 -2.441204 0.213014 7.961355 -0.697356 6.525286 0.000010 233 O 4.312870 5.905443 2.156809 -0.204808 28.599171 0.36550974E+03 0.79669879E+04 7.483623 5.896739 0.334153 2.220339 0.999422 22.950176 57.170406 0.787689 0.356744 -1.142454 0.055133 -0.106811 0.149143 0.191551 0.015397 -0.119421 -0.038959 0.219881 -0.071064 -0.123093 -0.069450 0.192543 8.421871 12.450063 -1.084592 -4.721671 4.890008 -0.063615 7.925540 -0.000001 234 O 5.396117 6.594821 -0.027301 -0.185621 30.835567 0.38162250E+03 0.84225461E+04 7.972056 6.077408 0.210234 2.188934 0.998868 22.890519 57.694454 0.764650 0.362939 -1.135635 0.149991 -0.063030 -0.089562 0.185718 -0.040309 0.038786 -0.064313 0.034098 0.476477 -0.127562 -0.055681 0.183243 9.317998 6.172972 -1.373983 2.913498 5.690371 -2.687279 16.090651 0.000002 235 O 6.077042 5.041881 6.740028 -0.550818 35.994017 0.53214221E+03 0.12711973E+05 8.529783 7.056115 0.654855 2.269645 0.998176 27.014672 69.926083 0.730779 0.350861 -1.149837 0.001473 0.019395 0.022083 0.029428 -0.024164 -0.037118 -0.013442 -0.089972 0.070092 -0.077988 0.035261 0.042726 9.562653 9.915809 -4.324968 -1.216885 11.391293 2.781272 7.380857 -0.000010 236 O 6.668452 6.962498 7.671688 -0.612199 35.742247 0.57772490E+03 0.14120210E+05 8.501750 7.388411 0.477744 2.178989 0.998152 28.639537 75.557364 0.707251 0.354334 -1.144341 -0.006243 -0.006004 -0.031936 0.033090 0.075982 0.025797 -0.006827 -0.009847 0.110538 -0.098667 0.034287 0.064380 9.233878 10.587387 2.456948 2.808557 8.133406 2.366678 8.980840 -0.000019 237 O 1.356823 3.786963 6.214476 -0.550058 35.820161 0.55900107E+03 0.13565861E+05 8.598826 7.335648 0.313075 2.160430 0.995059 27.394298 72.282753 0.699159 0.360990 -1.137739 -0.028587 0.011066 0.024031 0.038951 -0.008062 0.008339 0.003332 -0.113332 0.089206 -0.072818 0.029855 0.042963 9.482436 6.791745 0.753214 0.228510 13.993016 3.532734 7.662547 -0.000005 238 O -0.221278 5.282177 6.695663 -0.587008 36.424116 0.61645416E+03 0.15331876E+05 8.682141 7.703051 0.264424 2.128025 0.995106 28.379513 75.828539 0.682269 0.360957 -1.137666 0.021284 0.002865 0.000832 0.021492 -0.028101 -0.008999 -0.018234 0.093463 0.064230 -0.069624 0.025062 0.044563 9.356218 14.714566 1.270946 -0.906978 6.668946 -0.040360 6.685142 -0.000008 239 O 1.081233 10.110606 7.135898 -0.610421 39.904162 0.66122207E+03 0.16738872E+05 9.263906 7.995103 0.244602 2.104561 0.996090 29.195180 78.744183 0.667414 0.362520 -1.136248 0.015068 -0.022350 0.044370 0.051916 -0.043664 0.005835 -0.020322 0.123273 0.126997 -0.098908 0.036819 0.062089 10.252227 11.952225 -4.133533 1.585799 11.008426 -0.959774 7.796030 -0.000012 240 O 3.154187 10.546183 7.668275 -0.522472 31.226461 0.47846671E+03 0.11123870E+05 7.703789 6.665912 0.825501 2.332036 0.998958 26.431528 67.374687 0.756490 0.348256 -1.152610 -0.010723 -0.004913 0.010197 0.015592 0.058211 -0.016450 0.010227 -0.024909 0.083398 -0.076956 0.030950 0.046007 8.413245 7.588456 1.952208 1.250202 11.716027 0.930126 5.935253 -0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000410 The total net atomic charge of the unit cell is -0.000010 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= 3896 The rms potential error without charges in kcal/mol is= 4.85799 The rms potential error with partial charges in kcal/mol is= 1.73696 The RRMSE value at monopole order= 0.35755 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.72216 The RRMSE value at monopole order with cloud penetration is= 0.35450 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.88914 The RRMSE value at dipole order= 0.18303 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.87886 The RRMSE value at dipole order with cloud penetration= 0.18091 ****************************************************** 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.