60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.353000 0.000000 0.000000 }, { -3.583452 9.118118 0.000000 }, { -1.861329 -1.657458 11.111923 }] Y -0.276213 4.160535 5.428730 1.852840 Y 4.184432 3.300125 5.683193 1.852839 H 1.500328 1.924881 1.344543 0.113244 H -0.455632 -0.623488 10.402982 0.129150 H 5.290701 0.994958 9.828496 0.142482 H 7.193532 3.491357 0.867841 0.114432 H -0.525376 1.468127 8.031698 0.137050 H 1.998339 -0.872398 6.001550 0.131315 H 4.299307 6.741608 7.343870 0.143351 H 2.407891 5.535779 9.767380 0.113244 H 4.363851 8.084148 0.708941 0.129149 H -1.382482 6.465702 1.283427 0.142481 H -3.285313 3.969303 10.244082 0.114432 H 4.433595 5.992533 3.080225 0.137050 H 5.493332 -0.785060 5.110373 0.131315 H -0.391088 0.719052 3.768053 0.143352 C -0.297578 3.356639 2.724644 0.579289 C -0.319973 2.783477 1.371211 -0.054448 C 0.739588 2.061220 0.827838 -0.071341 C -1.158542 -0.096616 10.709671 -0.227805 C -2.245388 0.163388 9.877388 0.285402 C 6.036681 0.855470 10.366313 -0.210897 C 7.919399 3.007837 0.545595 -0.085972 C -1.145850 -0.466163 7.862797 0.281271 C -0.300756 0.638200 7.678339 -0.232041 C 0.868497 0.473055 6.963842 0.004063 C 1.187214 -0.755505 6.440471 -0.144254 C -3.279434 7.285187 6.560479 -0.015266 C -4.452511 7.446602 7.269420 -0.214977 C 1.758231 1.653759 6.701601 0.652252 C -2.929606 5.984922 5.924877 0.658949 C 4.205797 4.104021 8.387279 0.579290 C 4.228192 4.677183 9.740712 -0.054448 C 3.168631 5.399440 10.284085 -0.071340 C 5.066761 7.557276 0.402252 -0.227803 C 6.153607 7.297272 1.234535 0.285402 C -2.128462 6.605190 0.745610 -0.210897 C -4.011180 4.452823 10.566328 -0.085971 C 5.054069 7.926823 3.249126 0.281270 C 4.208975 6.822460 3.433584 -0.232041 C 3.039722 6.987605 4.148081 0.004063 C 2.721005 8.216165 4.671452 -0.144253 C 7.187653 0.175473 4.551444 -0.015267 C 8.360730 0.014058 3.842503 -0.214976 C 2.149988 5.806901 4.410322 0.652252 C 6.837825 1.475738 5.187046 0.658950 O -1.191299 4.131361 3.142452 -0.593290 O 0.647976 3.024435 3.521368 -0.640140 O 2.998949 1.504306 6.731603 -0.574826 O 1.226263 2.759777 6.420469 -0.669863 O -1.764992 5.847637 5.463733 -0.623379 O 5.549660 5.099136 5.872651 -0.643485 O 7.026130 -0.323150 8.585072 -0.223108 O 5.099518 3.329299 7.969471 -0.593290 O 3.260243 4.436225 7.590555 -0.640140 O 0.909270 5.956354 4.380320 -0.574826 O 2.681956 4.700883 4.691454 -0.669863 O 5.673211 1.613023 5.648190 -0.623379 O -1.641441 2.361524 5.239272 -0.643485 O -3.117911 7.783810 2.526851 -0.223108 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 Y -0.276213 4.160535 5.428730 1.852840 158.717662 0.38256592E+04 0.14396792E+06 22.358917 19.094864 0.275105 1.825505 0.999968 69.404632 198.725352 0.455395 0.357403 -1.189668 0.017636 0.023193 0.082780 0.087758 0.080767 0.026229 0.077214 0.019796 0.466028 -0.164678 -0.022688 0.187366 25.634457 28.184389 0.267519 0.867155 29.114100 -0.111599 19.604882 -0.000076 2 Y 4.184432 3.300125 5.683193 1.852839 158.717665 0.38256594E+04 0.14396793E+06 22.358917 19.094864 0.275106 1.825505 0.999968 69.404639 198.725369 0.455395 0.357403 -1.189668 -0.017636 -0.023193 -0.082781 0.087759 0.080767 0.026229 0.077215 0.019797 0.466030 -0.164678 -0.022688 0.187367 25.634456 28.184388 0.267520 0.867156 29.114097 -0.111600 19.604883 -0.000059 3 H 1.500328 1.924881 1.344543 0.113244 1.108713 0.82326149E+01 0.80005547E+02 1.658710 1.594450 -0.882166 2.460720 0.998967 3.255690 8.569707 0.544263 1.158018 -0.739557 0.032508 -0.007018 0.018619 0.038115 -0.010376 0.003876 0.005348 0.020493 -0.011707 -0.016052 -0.000601 0.016653 1.660402 1.830425 -0.072350 0.369016 1.380550 -0.009263 1.770230 0.000039 4 H -0.455632 -0.623488 10.402982 0.129150 1.124134 0.85104012E+01 0.84253643E+02 1.749489 1.679729 -0.915258 2.452242 0.998874 3.352167 9.209230 0.497631 1.243254 -0.719130 0.028699 -0.022680 -0.002216 0.036646 -0.011506 0.006076 0.007559 0.018804 -0.009372 -0.018965 0.002244 0.016721 1.762469 1.806981 -0.360059 -0.286073 1.719750 0.216966 1.760678 0.000049 5 H 5.290701 0.994958 9.828496 0.142482 1.049715 0.75329560E+01 0.72379470E+02 1.674534 1.582148 -0.900026 2.473594 0.999028 3.220693 8.733607 0.511559 1.246121 -0.718290 -0.030407 0.008189 -0.020720 0.037696 -0.008430 0.005023 0.007267 0.020946 0.007923 -0.018269 0.005432 0.012836 1.703411 1.925115 -0.210827 0.410961 1.448432 -0.078445 1.736685 0.000035 6 H 7.193532 3.491357 0.867841 0.114432 1.186086 0.88756020E+01 0.88541642E+02 1.781048 1.689796 -1.124414 2.347255 0.996293 3.453180 9.433798 0.508926 1.206429 -0.726645 -0.031806 0.020861 0.011400 0.039708 -0.008084 0.002035 0.004176 0.026922 -0.004193 -0.016396 -0.000046 0.016442 1.811541 1.932324 -0.465698 -0.218614 1.815649 0.195511 1.686649 0.000031 7 H -0.525376 1.468127 8.031698 0.137050 1.094593 0.84021109E+01 0.83432140E+02 1.756696 1.699895 -1.112955 2.367382 0.996886 3.422432 9.609359 0.478271 1.289695 -0.708155 -0.009678 0.032873 0.013039 0.036665 -0.002850 -0.002635 0.011998 -0.004513 -0.031899 -0.016652 0.001929 0.014723 1.767705 1.557549 -0.139235 -0.174617 2.090438 0.227728 1.655128 0.000039 8 H 1.998339 -0.872398 6.001550 0.131315 1.045091 0.77204110E+01 0.75264096E+02 1.711845 1.634778 -1.119490 2.359742 0.997360 3.457467 9.705193 0.484005 1.298101 -0.705073 0.035182 -0.004682 -0.019616 0.040552 0.000198 -0.010032 0.000326 0.016785 -0.002574 -0.008116 -0.007004 0.015120 1.737012 2.091122 -0.051990 -0.319370 1.590845 0.101519 1.529067 0.000047 9 H 4.299307 6.741608 7.343870 0.143351 0.972662 0.71802052E+01 0.70035994E+02 1.745146 1.661965 -1.405361 2.231474 0.992955 3.771639 11.256291 0.435295 1.442574 -0.674006 -0.023298 -0.025602 0.000643 0.034622 0.003102 -0.003137 0.000428 0.007868 -0.019798 -0.007461 -0.001371 0.008832 1.785700 1.678182 0.405426 -0.105621 2.145321 -0.054216 1.533597 0.000028 10 H 2.407891 5.535779 9.767380 0.113244 1.108713 0.82326175E+01 0.80005585E+02 1.658711 1.594451 -0.882166 2.460720 0.998967 3.255690 8.569710 0.544262 1.158019 -0.739557 -0.032508 0.007018 -0.018619 0.038114 -0.010376 0.003876 0.005348 0.020493 -0.011706 -0.016052 -0.000601 0.016653 1.660403 1.830426 -0.072350 0.369016 1.380551 -0.009263 1.770231 0.000039 11 H 4.363851 8.084148 0.708941 0.129149 1.124136 0.85104162E+01 0.84253827E+02 1.749490 1.679731 -0.915259 2.452241 0.998874 3.352169 9.209237 0.497631 1.243254 -0.719130 -0.028699 0.022680 0.002215 0.036646 -0.011506 0.006076 0.007559 0.018804 -0.009372 -0.018965 0.002244 0.016721 1.762471 1.806983 -0.360060 -0.286074 1.719752 0.216967 1.760679 0.000049 12 H -1.382482 6.465702 1.283427 0.142481 1.049713 0.75329429E+01 0.72379310E+02 1.674532 1.582147 -0.900026 2.473595 0.999028 3.220690 8.733596 0.511559 1.246122 -0.718290 0.030407 -0.008189 0.020720 0.037696 -0.008430 0.005023 0.007266 0.020946 0.007923 -0.018269 0.005432 0.012836 1.703409 1.925113 -0.210827 0.410960 1.448431 -0.078445 1.736684 0.000035 13 H -3.285313 3.969303 10.244082 0.114432 1.186087 0.88756101E+01 0.88541741E+02 1.781049 1.689796 -1.124415 2.347255 0.996293 3.453181 9.433801 0.508926 1.206429 -0.726645 0.031806 -0.020861 -0.011400 0.039708 -0.008084 0.002035 0.004176 0.026922 -0.004193 -0.016396 -0.000046 0.016442 1.811541 1.932325 -0.465698 -0.218614 1.815650 0.195511 1.686650 0.000031 14 H 4.433595 5.992533 3.080225 0.137050 1.094591 0.84020920E+01 0.83431907E+02 1.756694 1.699894 -1.112954 2.367383 0.996886 3.422428 9.609346 0.478271 1.289696 -0.708155 0.009678 -0.032873 -0.013039 0.036665 -0.002850 -0.002635 0.011998 -0.004513 -0.031899 -0.016652 0.001929 0.014723 1.767703 1.557548 -0.139235 -0.174617 2.090436 0.227728 1.655127 0.000039 15 H 5.493332 -0.785060 5.110373 0.131315 1.045091 0.77204118E+01 0.75264101E+02 1.711845 1.634778 -1.119490 2.359742 0.997360 3.457467 9.705191 0.484006 1.298100 -0.705073 -0.035182 0.004682 0.019616 0.040552 0.000198 -0.010032 0.000326 0.016785 -0.002574 -0.008115 -0.007004 0.015120 1.737011 2.091122 -0.051990 -0.319370 1.590845 0.101519 1.529067 0.000047 16 H -0.391088 0.719052 3.768053 0.143352 0.972663 0.71802125E+01 0.70036077E+02 1.745146 1.661965 -1.405360 2.231474 0.992955 3.771640 11.256292 0.435295 1.442573 -0.674006 0.023298 0.025602 -0.000643 0.034622 0.003102 -0.003137 0.000428 0.007868 -0.019798 -0.007461 -0.001371 0.008832 1.785700 1.678182 0.405427 -0.105621 2.145321 -0.054216 1.533597 0.000028 17 C -0.297578 3.356639 2.724644 0.579289 23.566577 0.26099690E+03 0.54682806E+04 7.591761 5.725536 -0.067931 2.022959 0.999641 22.919780 64.763471 0.620672 0.471008 -1.019259 0.008526 0.022012 0.042297 0.048438 0.051895 -0.018641 -0.056999 -0.020187 -0.219046 -0.095863 -0.011207 0.107070 8.901033 6.582380 -1.396071 0.818210 6.715149 2.775073 13.405571 0.000020 18 C -0.319973 2.783477 1.371211 -0.054448 37.048587 0.44835981E+03 0.10539962E+05 9.586367 7.012326 0.085095 2.031957 0.999301 27.428574 76.866444 0.633527 0.411272 -1.075871 0.006850 -0.019470 -0.037645 0.042932 -0.016233 0.009938 -0.000400 0.004982 0.003083 -0.019016 -0.000403 0.019419 11.459916 8.346175 -2.141858 0.351851 7.766609 4.223344 18.266962 0.000020 19 C 0.739588 2.061220 0.827838 -0.071341 30.455239 0.39373646E+03 0.90691699E+04 8.544840 6.701143 -0.024809 1.971182 0.999683 28.754572 82.981223 0.621757 0.427684 -1.052584 -0.021141 -0.006866 -0.020214 0.030045 -0.005438 0.010863 -0.011583 0.012355 -0.065380 -0.027740 0.003921 0.023819 9.522873 7.593952 -1.853753 -0.617123 6.951202 3.544334 14.023466 0.000026 20 C -1.158542 -0.096616 10.709671 -0.227805 32.402932 0.44766914E+03 0.10628491E+05 8.790863 7.056192 0.068878 1.985562 0.999529 30.492292 88.812473 0.618553 0.417076 -1.061132 0.010012 -0.003559 0.042904 0.044200 -0.021774 -0.008774 0.000772 0.011337 -0.086546 -0.030663 -0.007092 0.037755 9.725094 7.311350 -1.787061 -0.008129 6.838090 2.741574 15.025843 0.000020 21 C -2.245388 0.163388 9.877388 0.285402 30.664445 0.35575230E+03 0.79468292E+04 8.722783 6.454208 0.055720 2.041858 0.999672 24.717756 69.041004 0.624440 0.439106 -1.051227 -0.010358 -0.027171 -0.062773 0.069180 0.002886 0.006084 0.022743 -0.004087 0.134929 -0.027886 -0.024796 0.052682 10.462128 8.874109 -3.035801 -2.206309 6.962435 3.355899 15.549838 0.000000 22 C 6.036681 0.855470 10.366313 -0.210897 33.870091 0.43574900E+03 0.10254716E+05 9.041712 6.942046 0.089181 1.999620 0.999423 29.846956 85.968686 0.627551 0.414734 -1.064824 -0.017175 0.025512 0.028810 0.042141 0.001363 0.030625 -0.004807 0.004444 -0.000111 -0.030240 -0.001672 0.031912 10.315823 9.598739 -3.286932 -0.882659 7.704623 3.159326 13.644106 0.000034 23 C 7.919399 3.007837 0.545595 -0.085972 31.520053 0.42671021E+03 0.10013884E+05 8.722085 6.952496 -0.051262 1.954140 0.999588 29.371090 85.154526 0.614408 0.424795 -1.055886 0.014767 -0.004996 -0.030159 0.033950 -0.008284 -0.006082 -0.002638 0.007639 -0.044242 -0.017123 0.000172 0.016951 9.694879 8.205916 -2.335231 0.965079 7.034070 2.263783 13.844649 0.000026 24 C -1.145850 -0.466163 7.862797 0.281271 31.413835 0.36472917E+03 0.82183275E+04 8.930977 6.576317 -0.053634 2.011528 0.999732 24.965728 70.597881 0.611318 0.444658 -1.045373 -0.069577 0.007518 0.027120 0.075054 -0.004150 -0.028916 0.005921 0.053493 -0.029225 -0.027062 -0.020020 0.047082 10.812353 9.537265 -0.353081 -5.195426 11.295329 2.868225 11.604466 -0.000013 25 C -0.300756 0.638200 7.678339 -0.232041 33.777605 0.49587306E+03 0.12096937E+05 9.157489 7.512790 -0.110804 1.922767 0.998889 31.446708 93.325153 0.588218 0.426838 -1.053344 0.023183 0.015820 -0.016484 0.032549 -0.039498 0.028894 0.017478 -0.003257 0.039792 -0.060916 0.023243 0.037673 10.117559 11.255445 1.914569 -4.345498 10.476832 -0.287743 8.620402 0.000043 26 C 0.868497 0.473055 6.963842 0.004063 35.738561 0.41933909E+03 0.97106268E+04 9.397058 6.806511 -0.050642 1.996597 0.999182 26.788434 74.923155 0.638424 0.414300 -1.072084 -0.037121 -0.034469 0.008838 0.051421 -0.017351 0.016690 -0.002355 0.025332 0.023028 -0.026375 -0.003185 0.029560 11.453451 11.944936 4.052430 -3.198731 15.374679 0.144426 7.040739 0.000012 27 C 1.187214 -0.755505 6.440471 -0.144254 34.036889 0.45713500E+03 0.10947669E+05 9.289381 7.277672 -0.128580 1.927614 0.999369 30.366503 89.831782 0.588650 0.434482 -1.046741 -0.022259 0.002615 0.005675 0.023119 -0.014805 0.002282 -0.015245 0.058643 0.111107 -0.053633 0.013109 0.040524 10.575306 9.443545 1.944451 -1.593450 15.891618 2.012511 6.390756 0.000078 28 C -3.279434 7.285187 6.560479 -0.015266 36.279767 0.44160133E+03 0.10378363E+05 9.546813 7.017338 -0.098797 1.974539 0.999142 27.434011 77.764344 0.623250 0.418163 -1.067631 -0.028269 0.049364 0.022063 0.061014 0.016395 -0.005231 -0.008891 0.026680 -0.018992 -0.020613 -0.005959 0.026571 11.625892 10.001537 -0.349963 -3.223627 16.563729 3.710401 8.312412 0.000003 29 C -4.452511 7.446602 7.269420 -0.214977 35.548048 0.49065213E+03 0.11985385E+05 9.617074 7.563998 -0.298923 1.873348 0.997849 31.354737 94.327939 0.573413 0.437281 -1.042853 0.017490 -0.019233 -0.031331 0.040711 0.014533 0.023713 -0.031277 0.031611 0.025359 -0.050565 0.013554 0.037011 11.074707 9.653755 -0.805840 -3.873153 13.651538 3.636107 9.918829 0.000036 30 C 1.758231 1.653759 6.701601 0.652252 23.321185 0.23462202E+03 0.47775324E+04 7.572342 5.462473 -0.040674 2.061354 0.999473 21.360743 59.140777 0.630711 0.476915 -1.017994 0.034066 0.063846 0.000617 0.072368 -0.018077 0.005881 0.056103 -0.022492 0.337006 -0.084293 -0.046005 0.130299 9.177880 11.783204 2.867209 0.083075 11.144273 -1.627088 4.606164 0.000032 31 C -2.929606 5.984922 5.924877 0.658949 22.801384 0.23262856E+03 0.47486500E+04 7.492681 5.477448 -0.135720 2.025479 0.999282 21.752322 61.212640 0.620403 0.483643 -1.009778 0.012040 -0.057544 -0.051217 0.077971 0.006914 0.010452 -0.063260 0.021382 0.258292 -0.080297 -0.030541 0.110838 8.904125 9.677905 -0.568312 -2.069597 11.268034 2.388975 5.766436 0.000021 32 C 4.205797 4.104021 8.387279 0.579290 23.566567 0.26099677E+03 0.54682775E+04 7.591760 5.725535 -0.067932 2.022959 0.999641 22.919775 64.763459 0.620672 0.471008 -1.019259 -0.008526 -0.022011 -0.042297 0.048438 0.051895 -0.018641 -0.056999 -0.020187 -0.219046 -0.095864 -0.011207 0.107070 8.901031 6.582379 -1.396071 0.818210 6.715147 2.775072 13.405567 0.000019 33 C 4.228192 4.677183 9.740712 -0.054448 37.048595 0.44835995E+03 0.10539967E+05 9.586368 7.012328 0.085095 2.031957 0.999301 27.428578 76.866460 0.633527 0.411272 -1.075871 -0.006850 0.019470 0.037645 0.042932 -0.016233 0.009937 -0.000400 0.004982 0.003083 -0.019016 -0.000403 0.019419 11.459917 8.346177 -2.141859 0.351851 7.766611 4.223344 18.266964 0.000019 34 C 3.168631 5.399440 10.284085 -0.071340 30.455236 0.39373643E+03 0.90691688E+04 8.544839 6.701142 -0.024808 1.971182 0.999683 28.754570 82.981213 0.621757 0.427684 -1.052584 0.021141 0.006866 0.020214 0.030045 -0.005438 0.010863 -0.011583 0.012354 -0.065379 -0.027740 0.003921 0.023819 9.522872 7.593952 -1.853753 -0.617123 6.951201 3.544333 14.023463 0.000026 35 C 5.066761 7.557276 0.402252 -0.227803 32.402887 0.44766835E+03 0.10628467E+05 8.790852 7.056183 0.068881 1.985563 0.999529 30.492265 88.812351 0.618554 0.417075 -1.061132 -0.010012 0.003559 -0.042904 0.044200 -0.021774 -0.008775 0.000772 0.011336 -0.086547 -0.030664 -0.007092 0.037755 9.725082 7.311343 -1.787060 -0.008129 6.838083 2.741570 15.025820 0.000020 36 C 6.153607 7.297272 1.234535 0.285402 30.664452 0.35575241E+03 0.79468319E+04 8.722783 6.454208 0.055721 2.041858 0.999672 24.717758 69.041002 0.624440 0.439106 -1.051228 0.010358 0.027170 0.062773 0.069181 0.002886 0.006084 0.022743 -0.004087 0.134929 -0.027886 -0.024796 0.052682 10.462128 8.874109 -3.035801 -2.206309 6.962435 3.355899 15.549838 0.000000 37 C -2.128462 6.605190 0.745610 -0.210897 33.870092 0.43574904E+03 0.10254717E+05 9.041711 6.942045 0.089181 1.999620 0.999423 29.846956 85.968675 0.627551 0.414734 -1.064824 0.017175 -0.025512 -0.028809 0.042141 0.001363 0.030625 -0.004807 0.004445 -0.000111 -0.030240 -0.001672 0.031912 10.315821 9.598737 -3.286931 -0.882660 7.704623 3.159326 13.644104 0.000034 38 C -4.011180 4.452823 10.566328 -0.085971 31.520035 0.42670991E+03 0.10013875E+05 8.722081 6.952492 -0.051261 1.954140 0.999588 29.371081 85.154484 0.614408 0.424795 -1.055886 -0.014767 0.004996 0.030159 0.033950 -0.008284 -0.006082 -0.002638 0.007639 -0.044242 -0.017123 0.000171 0.016951 9.694874 8.205913 -2.335230 0.965078 7.034067 2.263782 13.844640 0.000026 39 C 5.054069 7.926823 3.249126 0.281270 31.413841 0.36472926E+03 0.82183301E+04 8.930979 6.576318 -0.053635 2.011528 0.999732 24.965731 70.597896 0.611317 0.444658 -1.045373 0.069578 -0.007519 -0.027120 0.075054 -0.004150 -0.028916 0.005921 0.053492 -0.029225 -0.027062 -0.020020 0.047082 10.812355 9.537267 -0.353081 -5.195427 11.295331 2.868225 11.604469 -0.000014 40 C 4.208975 6.822460 3.433584 -0.232041 33.777604 0.49587308E+03 0.12096937E+05 9.157488 7.512789 -0.110804 1.922767 0.998889 31.446706 93.325138 0.588218 0.426838 -1.053344 -0.023183 -0.015820 0.016484 0.032549 -0.039499 0.028894 0.017478 -0.003257 0.039791 -0.060916 0.023243 0.037673 10.117558 11.255444 1.914570 -4.345497 10.476830 -0.287744 8.620400 0.000043 41 C 3.039722 6.987605 4.148081 0.004063 35.738569 0.41933921E+03 0.97106299E+04 9.397058 6.806512 -0.050642 1.996597 0.999182 26.788438 74.923165 0.638424 0.414300 -1.072084 0.037120 0.034468 -0.008838 0.051421 -0.017351 0.016690 -0.002355 0.025332 0.023028 -0.026375 -0.003185 0.029560 11.453452 11.944937 4.052431 -3.198731 15.374681 0.144426 7.040739 0.000012 42 C 2.721005 8.216165 4.671452 -0.144253 34.036874 0.45713477E+03 0.10947661E+05 9.289377 7.277669 -0.128580 1.927614 0.999369 30.366497 89.831750 0.588650 0.434482 -1.046741 0.022258 -0.002615 -0.005675 0.023119 -0.014805 0.002282 -0.015245 0.058643 0.111106 -0.053633 0.013109 0.040524 10.575301 9.443541 1.944451 -1.593449 15.891610 2.012510 6.390753 0.000078 43 C 7.187653 0.175473 4.551444 -0.015267 36.279805 0.44160187E+03 0.10378379E+05 9.546821 7.017343 -0.098799 1.974538 0.999142 27.434029 77.764421 0.623249 0.418163 -1.067630 0.028269 -0.049364 -0.022063 0.061014 0.016395 -0.005231 -0.008891 0.026680 -0.018991 -0.020613 -0.005958 0.026571 11.625903 10.001544 -0.349964 -3.223629 16.563745 3.710405 8.312419 0.000003 44 C 8.360730 0.014058 3.842503 -0.214976 35.548018 0.49065162E+03 0.11985370E+05 9.617068 7.563994 -0.298923 1.873348 0.997849 31.354722 94.327881 0.573413 0.437281 -1.042853 -0.017490 0.019233 0.031330 0.040711 0.014533 0.023713 -0.031277 0.031611 0.025360 -0.050565 0.013554 0.037011 11.074701 9.653750 -0.805839 -3.873150 13.651530 3.636104 9.918822 0.000036 45 C 2.149988 5.806901 4.410322 0.652252 23.321181 0.23462197E+03 0.47775310E+04 7.572342 5.462472 -0.040674 2.061354 0.999473 21.360740 59.140768 0.630711 0.476915 -1.017994 -0.034066 -0.063846 -0.000617 0.072368 -0.018077 0.005881 0.056103 -0.022492 0.337005 -0.084293 -0.046005 0.130298 9.177879 11.783203 2.867208 0.083075 11.144272 -1.627088 4.606163 0.000032 46 C 6.837825 1.475738 5.187046 0.658950 22.801383 0.23262855E+03 0.47486499E+04 7.492681 5.477448 -0.135720 2.025479 0.999282 21.752322 61.212640 0.620403 0.483643 -1.009778 -0.012040 0.057544 0.051217 0.077971 0.006914 0.010453 -0.063260 0.021382 0.258292 -0.080297 -0.030541 0.110838 8.904125 9.677904 -0.568312 -2.069597 11.268034 2.388975 5.766436 0.000022 47 O -1.191299 4.131361 3.142452 -0.593290 34.115323 0.55345950E+03 0.13381044E+05 8.270363 7.252843 0.547797 2.215217 0.998034 28.071621 73.626450 0.710788 0.356420 -1.142813 0.007400 -0.001552 -0.047637 0.048233 -0.001759 -0.063652 0.006372 -0.068163 -0.174476 -0.100673 0.036467 0.064206 8.950856 8.296580 -3.111166 -1.523538 9.162259 2.061116 9.393730 0.000017 48 O 0.647976 3.024435 3.521368 -0.640140 36.776920 0.60829564E+03 0.15064870E+05 8.739185 7.612566 0.340607 2.132381 0.997437 29.094267 77.342005 0.692272 0.357255 -1.141646 0.000406 -0.012327 -0.056763 0.058087 0.040253 0.050908 -0.061678 -0.001749 -0.018431 -0.102890 0.041180 0.061711 9.627825 9.455501 0.279013 3.931556 7.159683 0.122488 12.268290 0.000022 49 O 2.998949 1.504306 6.731603 -0.574826 34.107698 0.47109854E+03 0.10911403E+05 8.246380 6.607145 0.699026 2.287433 0.998181 26.765091 68.122072 0.761009 0.347494 -1.153109 -0.015350 -0.024657 0.053726 0.061074 -0.016447 0.014556 0.045255 0.128333 0.104394 -0.099907 0.041594 0.058313 9.635783 16.393442 2.271087 0.413973 7.286721 -0.161364 5.227186 0.000035 50 O 1.226263 2.759777 6.420469 -0.669863 40.258922 0.61201498E+03 0.15162340E+05 9.223085 7.601651 0.356345 2.141673 0.996917 28.942371 76.658165 0.698260 0.354067 -1.145548 0.061912 -0.053709 0.035032 0.089134 -0.034641 0.011071 0.015447 -0.090218 0.164131 -0.085941 0.025605 0.060336 10.370886 9.713619 -1.744382 2.194906 14.004892 -3.208582 7.394146 0.000020 51 O -1.764992 5.847637 5.463733 -0.623379 41.776957 0.55861520E+03 0.13513590E+05 9.490676 7.241047 0.357351 2.166054 0.995765 27.782331 72.477412 0.719328 0.351983 -1.148387 -0.065385 0.069026 -0.067576 0.116646 -0.012183 -0.017042 -0.038049 0.084803 0.123023 -0.078226 0.020239 0.057987 11.330967 16.789650 -4.687239 -4.257255 9.707886 2.072387 7.495366 0.000022 52 O 5.549660 5.099136 5.872651 -0.643485 44.383087 0.68422261E+03 0.17475727E+05 9.957769 8.160461 0.016603 2.034648 0.995475 29.295113 79.453014 0.657060 0.364975 -1.133950 0.038163 0.074298 0.029812 0.088687 0.033253 0.018262 -0.040203 0.022635 0.168319 -0.077335 0.006123 0.071211 11.234734 11.750801 5.561161 -0.578292 14.992984 -0.110785 6.960417 0.000015 53 O 7.026130 -0.323150 8.585072 -0.223108 27.593672 0.31707389E+03 0.66767938E+04 7.352417 5.466701 0.518965 2.302372 0.999103 22.435349 55.116804 0.822957 0.353445 -1.143933 0.119202 0.037792 0.050760 0.134959 -0.034440 -0.086741 0.066513 0.062409 0.248902 -0.097354 -0.061605 0.158959 9.032249 7.462427 -1.288644 -4.152263 5.451143 2.883027 14.183177 0.000015 54 O 5.099518 3.329299 7.969471 -0.593290 34.115358 0.55346023E+03 0.13381066E+05 8.270369 7.252849 0.547795 2.215216 0.998034 28.071634 73.626504 0.710787 0.356420 -1.142813 -0.007400 0.001552 0.047637 0.048233 -0.001759 -0.063652 0.006372 -0.068163 -0.174476 -0.100673 0.036467 0.064206 8.950864 8.296587 -3.111169 -1.523539 9.162266 2.061118 9.393738 0.000017 55 O 3.260243 4.436225 7.590555 -0.640140 36.776916 0.60829555E+03 0.15064867E+05 8.739184 7.612566 0.340608 2.132381 0.997437 29.094265 77.341997 0.692272 0.357255 -1.141646 -0.000406 0.012328 0.056763 0.058087 0.040253 0.050908 -0.061678 -0.001749 -0.018432 -0.102890 0.041180 0.061711 9.627824 9.455500 0.279013 3.931555 7.159683 0.122487 12.268288 0.000021 56 O 0.909270 5.956354 4.380320 -0.574826 34.107688 0.47109837E+03 0.10911399E+05 8.246379 6.607145 0.699025 2.287433 0.998181 26.765086 68.122058 0.761009 0.347494 -1.153109 0.015350 0.024657 -0.053726 0.061074 -0.016447 0.014556 0.045255 0.128333 0.104394 -0.099906 0.041594 0.058313 9.635782 16.393439 2.271087 0.413973 7.286720 -0.161364 5.227186 0.000035 57 O 2.681956 4.700883 4.691454 -0.669863 40.258921 0.61201496E+03 0.15162340E+05 9.223085 7.601651 0.356344 2.141673 0.996917 28.942370 76.658164 0.698260 0.354067 -1.145548 -0.061912 0.053709 -0.035032 0.089134 -0.034641 0.011071 0.015447 -0.090218 0.164131 -0.085941 0.025605 0.060335 10.370886 9.713619 -1.744381 2.194906 14.004892 -3.208582 7.394146 0.000020 58 O 5.673211 1.613023 5.648190 -0.623379 41.776939 0.55861494E+03 0.13513582E+05 9.490672 7.241044 0.357352 2.166055 0.995765 27.782328 72.477392 0.719328 0.351983 -1.148387 0.065385 -0.069026 0.067576 0.116646 -0.012183 -0.017042 -0.038049 0.084803 0.123023 -0.078226 0.020239 0.057987 11.330963 16.789643 -4.687236 -4.257253 9.707881 2.072386 7.495364 0.000022 59 O -1.641441 2.361524 5.239272 -0.643485 44.383097 0.68422279E+03 0.17475732E+05 9.957771 8.160462 0.016603 2.034648 0.995475 29.295116 79.453028 0.657060 0.364975 -1.133950 -0.038163 -0.074298 -0.029812 0.088687 0.033253 0.018262 -0.040203 0.022635 0.168319 -0.077335 0.006124 0.071211 11.234736 11.750802 5.561162 -0.578292 14.992987 -0.110785 6.960418 0.000014 60 O -3.117911 7.783810 2.526851 -0.223108 27.593656 0.31707369E+03 0.66767886E+04 7.352414 5.466699 0.518965 2.302372 0.999103 22.435344 55.116785 0.822957 0.353445 -1.143933 -0.119202 -0.037793 -0.050760 0.134959 -0.034440 -0.086741 0.066513 0.062409 0.248902 -0.097354 -0.061605 0.158959 9.032245 7.462424 -1.288643 -4.152261 5.451141 2.883026 14.183170 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001410 The total net atomic charge of the unit cell is 0.000000 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= 25828 The rms potential error without charges in kcal/mol is= 7.06221 The rms potential error with partial charges in kcal/mol is= 1.43001 The RRMSE value at monopole order= 0.20249 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44081 The RRMSE value at monopole order with cloud penetration is= 0.20402 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47481 The RRMSE value at dipole order= 0.06723 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45198 The RRMSE value at dipole order with cloud penetration= 0.06400 ****************************************************** 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.