150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.629000 0.000000 0.000000 }, { 0.000000 9.839700 0.000000 }, { 0.000000 -0.222952 24.949004 }] Zn 1.730805 6.674022 9.948415 1.008534 Zn 2.717013 7.530112 1.961491 1.003678 Zn 6.045305 7.974052 2.526087 1.008535 Zn 7.031513 7.117962 10.513011 1.003678 Zn 6.898195 2.942726 15.000589 1.008535 Zn 5.911987 2.086636 22.987513 1.003678 Zn 2.583695 1.642696 22.422917 1.008536 Zn 1.597487 2.498786 14.435993 1.003679 Zn 4.314500 0.000000 0.000000 1.054074 Zn 0.000000 4.808374 12.474502 1.054074 H 2.291000 3.038436 1.768884 0.123634 H 8.390840 4.468890 4.548203 0.130258 H 0.188975 0.488720 4.109101 0.124262 H 6.855740 1.387655 5.366531 0.132014 H 6.801378 2.927867 5.663424 0.130341 H 8.266582 3.830865 7.457257 0.130412 H 1.233084 1.355739 10.149255 0.129744 H 8.043954 9.739230 6.838522 0.136805 H 4.575959 7.452133 0.491495 0.436242 H 6.605500 1.769938 10.705618 0.123634 H 4.076340 0.339484 7.926299 0.130258 H 4.503475 4.319654 8.365401 0.124262 H 2.541241 3.420719 7.107971 0.132014 H 2.486878 1.880507 6.811078 0.130341 H 3.952082 0.977509 5.017245 0.130412 H 5.547584 3.452635 2.325247 0.129744 H 3.729454 4.908844 5.635980 0.136805 H 0.261459 7.195941 11.983007 0.436242 H 6.338000 6.578312 23.180120 0.123635 H 0.238160 5.147858 20.400801 0.130258 H 8.440025 9.128028 20.839903 0.124262 H 1.773259 8.229093 19.582473 0.132014 H 1.827622 6.688881 19.285580 0.130341 H 0.362418 5.785883 17.491747 0.130412 H 7.395916 8.261009 14.799749 0.129745 H 0.585046 -0.122482 18.110482 0.136806 H 4.053041 2.164615 24.457509 0.436245 H 2.023500 7.846810 14.243386 0.123635 H 4.552660 9.277264 17.022705 0.130258 H 4.125525 5.297094 16.583603 0.124262 H 6.087759 6.196029 17.841033 0.132014 H 6.142122 7.736241 18.137926 0.130341 H 4.676918 8.639239 19.931759 0.130412 H 3.081416 6.164113 22.623757 0.129745 H 4.899546 4.707904 19.313024 0.136806 H 8.367541 2.420807 12.965997 0.436245 C 1.341809 1.552746 2.858158 -0.021601 C 1.693010 2.886588 2.464962 -0.139435 C 1.111415 3.950936 3.160041 0.000915 C 0.158774 3.741575 4.125817 -0.162402 C 8.402057 2.411953 4.487328 0.157288 C 0.402974 1.357865 3.855370 -0.187368 C 7.394190 2.162989 5.590573 -0.316837 C 8.089688 1.928624 6.932081 0.162063 C 8.461597 2.964484 7.731946 -0.169987 C 0.485813 2.784520 8.931743 -0.020125 C 0.781787 1.495738 9.347643 -0.130438 C 0.397797 0.407630 8.558756 -0.002031 C 8.333888 0.620154 7.348979 -0.163213 C 2.050250 0.380593 2.224952 0.604495 C 1.514389 5.357223 2.808010 0.592611 C 0.912085 3.968645 9.766787 0.613141 C 0.717070 8.865556 9.030541 0.591197 C 5.656309 3.255628 9.616344 -0.021601 C 6.007510 1.921786 10.009540 -0.139436 C 5.425915 0.857438 9.314461 0.000915 C 4.473274 1.066799 8.348685 -0.162402 C 4.087557 2.396421 7.987174 0.157288 C 4.717474 3.450509 8.619132 -0.187367 C 3.079690 2.645385 6.883929 -0.316837 C 3.775187 2.879750 5.542421 0.162063 C 4.147097 1.843890 4.742556 -0.169987 C 4.800313 2.023854 3.542759 -0.020125 C 5.096287 3.312636 3.126859 -0.130439 C 4.712297 4.400744 3.915746 -0.002032 C 4.019388 4.188220 5.125523 -0.163214 C 6.364750 4.427781 10.249550 0.604494 C 5.828889 9.290851 9.666492 0.592610 C 5.226585 0.839729 2.707715 0.613141 C 5.031570 5.782518 3.443961 0.591197 C 7.287191 8.064002 22.090846 -0.021600 C 6.935990 6.730160 22.484042 -0.139435 C 7.517585 5.665812 21.788963 0.000915 C 8.470226 5.875173 20.823187 -0.162402 C 0.226943 7.204795 20.461676 0.157288 C 8.226026 8.258883 21.093634 -0.187368 C 1.234810 7.453759 19.358431 -0.316837 C 0.539312 7.688124 18.016923 0.162063 C 0.167403 6.652264 17.217058 -0.169987 C 8.143187 6.832228 16.017261 -0.020124 C 7.847213 8.121010 15.601361 -0.130439 C 8.231203 9.209118 16.390248 -0.002031 C 0.295112 8.996594 17.600025 -0.163214 C 6.578750 9.236155 22.724052 0.604495 C 7.114611 4.259525 22.140994 0.592610 C 7.716915 5.648103 15.182217 0.613141 C 7.911930 0.751192 15.918463 0.591197 C 2.972690 6.361120 15.332660 -0.021601 C 2.621490 7.694962 14.939464 -0.139436 C 3.203085 8.759310 15.634543 0.000915 C 4.155726 8.549949 16.600319 -0.162403 C 4.541443 7.220327 16.961830 0.157288 C 3.911526 6.166239 16.329872 -0.187367 C 5.549310 6.971363 18.065075 -0.316837 C 4.853812 6.736998 19.406583 0.162063 C 4.481903 7.772858 20.206448 -0.169987 C 3.828687 7.592894 21.406245 -0.020125 C 3.532713 6.304112 21.822145 -0.130439 C 3.916703 5.216004 21.033258 -0.002031 C 4.609612 5.428528 19.823481 -0.163214 C 2.264250 5.188967 14.699454 0.604494 C 2.800111 0.325897 15.282512 0.592609 C 3.402415 8.777019 22.241289 0.613141 C 3.597430 3.834230 21.505043 0.591197 O 2.051976 9.158098 2.830465 -0.507518 O 2.523982 0.584956 1.047609 -0.627214 O 2.509313 5.546409 2.007646 -0.596956 O 1.006141 6.317675 3.347657 -0.565510 O 1.061367 5.050965 9.111376 -0.535259 O 1.130399 3.816281 10.961095 -0.572508 O 1.601542 8.724649 9.933695 -0.552032 O 0.094919 7.891306 8.603415 -0.560964 O 4.411145 8.057106 1.060832 -0.903274 O 6.366476 5.489976 9.644037 -0.507518 O 6.838482 4.223418 11.426893 -0.627214 O 6.823813 9.101665 10.466856 -0.596956 O 5.320641 8.330399 9.126845 -0.565511 O 5.375867 9.597109 3.363126 -0.535259 O 5.444899 0.992093 1.513407 -0.572508 O 5.916042 5.923425 2.540807 -0.552032 O 4.409419 6.756768 3.871087 -0.560964 O 0.096645 6.590968 11.413670 -0.903274 O 6.577024 0.458650 22.118539 -0.507518 O 6.105017 9.031792 23.901395 -0.627214 O 6.119687 4.070339 22.941358 -0.596956 O 7.622859 3.299073 21.601347 -0.565510 O 7.567633 4.565783 15.837628 -0.535259 O 7.498601 5.800467 13.987909 -0.572507 O 7.027458 0.892099 15.015309 -0.552032 O 8.534081 1.725442 16.345589 -0.560964 O 4.217855 1.559642 23.888172 -0.903275 O 2.262524 4.126772 15.304967 -0.507518 O 1.790517 5.393330 13.522111 -0.627214 O 1.805187 0.515083 14.482148 -0.596956 O 3.308359 1.286349 15.822159 -0.565511 O 3.253133 0.019639 21.585878 -0.535259 O 3.184101 8.624655 23.435597 -0.572507 O 2.712958 3.693323 22.408197 -0.552032 O 4.219581 2.859980 21.077917 -0.560964 O 8.532355 3.025780 13.535334 -0.903275 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 Zn 1.730805 6.674022 9.948415 1.008534 70.520139 0.15052953E+04 0.45407915E+05 14.368399 13.000391 0.296073 1.986746 0.998980 42.899326 114.379039 0.482252 0.421039 -1.128271 0.061402 -0.010672 0.022956 0.066416 -0.006526 0.031474 -0.007714 0.216318 0.206674 -0.143022 0.039744 0.103278 15.699669 12.697482 0.096912 -1.652721 23.692537 -1.163578 10.708988 0.000000 2 Zn 2.717013 7.530112 1.961491 1.003678 77.459858 0.15830256E+04 0.48461479E+05 15.382959 13.372654 0.152900 1.937177 0.998716 43.628577 118.008094 0.472301 0.423622 -1.124131 0.032666 0.015494 0.012088 0.038122 -0.005042 0.053458 -0.006258 0.071741 0.283983 -0.083599 -0.033619 0.117218 17.390701 13.988991 3.024949 -2.278063 26.870010 -3.832816 11.313101 0.000004 3 Zn 6.045305 7.974052 2.526087 1.008535 70.520103 0.15052943E+04 0.45407877E+05 14.368393 13.000386 0.296075 1.986747 0.998980 42.899319 114.379003 0.482252 0.421039 -1.128271 0.061402 0.010672 -0.022956 0.066416 0.006526 -0.031475 -0.007714 0.216318 0.206674 -0.143022 0.039744 0.103278 15.699662 12.697476 -0.096912 1.652720 23.692526 -1.163576 10.708984 -0.000000 4 Zn 7.031513 7.117962 10.513011 1.003678 77.459853 0.15830255E+04 0.48461473E+05 15.382959 13.372654 0.152900 1.937177 0.998716 43.628573 118.008084 0.472301 0.423622 -1.124131 0.032666 -0.015493 -0.012088 0.038122 0.005042 -0.053458 -0.006258 0.071741 0.283983 -0.083599 -0.033619 0.117218 17.390701 13.988991 -3.024949 2.278063 26.870012 -3.832816 11.313101 0.000004 5 Zn 6.898195 2.942726 15.000589 1.008535 70.520121 0.15052948E+04 0.45407894E+05 14.368396 13.000389 0.296073 1.986746 0.998980 42.899321 114.379019 0.482252 0.421039 -1.128271 -0.061402 0.010672 -0.022956 0.066416 -0.006526 0.031475 -0.007714 0.216318 0.206674 -0.143022 0.039744 0.103278 15.699666 12.697480 0.096914 -1.652721 23.692532 -1.163577 10.708986 0.000001 6 Zn 5.911987 2.086636 22.987513 1.003678 77.459878 0.15830260E+04 0.48461494E+05 15.382962 13.372656 0.152900 1.937177 0.998716 43.628580 118.008111 0.472301 0.423622 -1.124131 -0.032667 -0.015494 -0.012088 0.038122 -0.005042 0.053458 -0.006258 0.071741 0.283983 -0.083599 -0.033619 0.117218 17.390705 13.988993 3.024952 -2.278063 26.870020 -3.832817 11.313103 0.000004 7 Zn 2.583695 1.642696 22.422917 1.008536 70.520088 0.15052939E+04 0.45407859E+05 14.368390 13.000384 0.296075 1.986747 0.998980 42.899314 114.378985 0.482252 0.421039 -1.128271 -0.061402 -0.010672 0.022956 0.066416 0.006526 -0.031475 -0.007714 0.216318 0.206673 -0.143022 0.039744 0.103278 15.699660 12.697475 -0.096914 1.652720 23.692522 -1.163576 10.708982 0.000000 8 Zn 1.597487 2.498786 14.435993 1.003679 77.459823 0.15830245E+04 0.48461436E+05 15.382954 13.372649 0.152900 1.937177 0.998716 43.628564 118.008046 0.472301 0.423622 -1.124131 -0.032666 0.015494 0.012088 0.038122 0.005042 -0.053458 -0.006258 0.071741 0.283983 -0.083599 -0.033619 0.117218 17.390697 13.988986 -3.024950 2.278062 26.870007 -3.832814 11.313098 0.000004 9 Zn 4.314500 0.000000 0.000000 1.054074 81.261603 0.15510832E+04 0.47540361E+05 17.075219 14.243491 -0.042053 1.870436 0.998841 44.204337 122.120521 0.407427 0.490489 -1.076893 0.000000 0.000000 -0.000000 0.000000 -0.019335 0.009060 -0.011165 -0.081263 -0.039450 -0.040045 -0.014015 0.054060 20.383537 14.454005 -0.343980 -1.852406 16.726824 0.668635 29.969781 0.000008 10 Zn 0.000000 4.808374 12.474502 1.054074 81.261610 0.15510833E+04 0.47540368E+05 17.075220 14.243492 -0.042053 1.870436 0.998841 44.204339 122.120530 0.407427 0.490489 -1.076893 -0.000000 -0.000000 0.000000 0.000000 0.019335 -0.009060 -0.011165 -0.081263 -0.039450 -0.040045 -0.014015 0.054060 20.383538 14.454006 0.343981 1.852405 16.726826 0.668636 29.969784 0.000008 11 H 2.291000 3.038436 1.768884 0.123634 1.036918 0.78716144E+01 0.77714679E+02 1.745788 1.683982 -1.298119 2.271176 0.994674 3.688599 10.688424 0.459224 1.350959 -0.692651 0.025132 0.008811 -0.033211 0.042570 0.000467 -0.013727 -0.003664 0.006681 0.020500 -0.011571 -0.006373 0.017944 1.758591 1.771955 0.041989 -0.389117 1.589646 -0.039449 1.914173 -0.000000 12 H 8.390840 4.468890 4.548203 0.130258 1.063129 0.81760857E+01 0.80713582E+02 1.725207 1.679289 -1.045370 2.394584 0.997795 3.435783 9.648847 0.479698 1.293412 -0.706967 -0.015975 0.030418 0.017027 0.038345 -0.005670 -0.010420 0.007974 -0.000675 0.005823 -0.010376 -0.006059 0.016435 1.722254 1.694272 -0.229499 -0.212534 1.877511 0.148533 1.594977 0.000003 13 H 0.188975 0.488720 4.109101 0.124262 1.013004 0.77693680E+01 0.76022710E+02 1.690778 1.651603 -1.058727 2.384111 0.997444 3.506593 9.930121 0.475436 1.316609 -0.701089 -0.006026 -0.032656 0.012655 0.035536 0.003752 -0.008748 -0.006470 -0.013880 -0.006935 -0.013047 -0.001024 0.014071 1.683856 1.548137 0.138799 -0.138366 1.983119 -0.088519 1.520310 -0.000000 14 H 6.855740 1.387655 5.366531 0.132014 1.019798 0.79628947E+01 0.79023103E+02 1.753477 1.708262 -1.197590 2.313776 0.993912 3.730532 10.919066 0.449111 1.374261 -0.688122 -0.012262 -0.024765 -0.004425 0.027987 0.007160 -0.002105 0.000321 -0.010073 -0.013515 -0.007760 -0.003277 0.011037 1.784580 1.970472 0.325970 0.209099 1.743399 0.130882 1.639867 -0.000001 15 H 6.801378 2.927867 5.663424 0.130341 1.065599 0.84358452E+01 0.84988872E+02 1.807609 1.759549 -1.300345 2.264368 0.992044 3.823444 11.300006 0.441741 1.376275 -0.687418 -0.011778 0.022511 0.003432 0.025636 -0.002215 -0.001732 0.003114 -0.012433 -0.013480 -0.006062 -0.003590 0.009651 1.841361 2.124136 -0.403734 0.027621 1.778128 -0.008639 1.621819 -0.000002 16 H 8.266582 3.830865 7.457257 0.130412 0.962981 0.73734442E+01 0.71113706E+02 1.632260 1.609200 -0.874551 2.479174 0.999001 3.362144 9.410259 0.482217 1.316986 -0.702001 -0.009062 0.035863 -0.012150 0.038935 -0.006622 0.006693 -0.006953 -0.020434 -0.001371 -0.013819 -0.003007 0.016825 1.621878 1.433839 -0.114651 0.071056 1.883394 -0.087184 1.548402 0.000001 17 H 1.233084 1.355739 10.149255 0.129744 1.020448 0.77503480E+01 0.75825570E+02 1.704359 1.654850 -1.107823 2.366488 0.997283 3.474792 9.854380 0.472481 1.325034 -0.699644 0.019571 -0.007282 0.035319 0.041030 0.001972 0.010582 -0.003383 0.001283 0.023532 -0.011429 -0.002997 0.014426 1.706808 1.588769 -0.058959 0.283327 1.566199 -0.073362 1.965456 -0.000000 18 H 8.043954 9.739230 6.838522 0.136805 0.977958 0.73203174E+01 0.70017970E+02 1.610292 1.573310 -0.884371 2.476473 0.999396 3.231614 8.818557 0.505006 1.268032 -0.713294 -0.014963 -0.030635 -0.020179 0.039619 0.003797 0.008040 0.007966 -0.007434 0.008141 -0.010237 -0.004006 0.014244 1.603037 1.397634 0.145208 0.144385 1.780601 0.196630 1.630875 0.000006 19 H 4.575959 7.452133 0.491495 0.436242 0.385754 0.23534126E+01 0.17760388E+02 1.047436 1.041763 -1.263507 2.487509 0.999944 2.201365 6.215277 0.469332 1.729303 -0.629942 0.007569 -0.023631 -0.023084 0.033891 -0.001595 -0.003512 0.010726 -0.011828 0.001215 -0.009215 -0.005459 0.014674 1.050083 0.952779 -0.026407 -0.040671 1.056192 0.075170 1.141279 0.000003 20 H 6.605500 1.769938 10.705618 0.123634 1.036917 0.78716094E+01 0.77714617E+02 1.745788 1.683981 -1.298119 2.271176 0.994674 3.688598 10.688420 0.459224 1.350959 -0.692651 0.025132 -0.008811 0.033211 0.042570 -0.000467 0.013727 -0.003664 0.006681 0.020500 -0.011571 -0.006373 0.017944 1.758591 1.771955 -0.041989 0.389117 1.589646 -0.039449 1.914172 -0.000000 21 H 4.076340 0.339484 7.926299 0.130258 1.063128 0.81760806E+01 0.80713517E+02 1.725206 1.679288 -1.045370 2.394584 0.997795 3.435782 9.648842 0.479698 1.293411 -0.706967 -0.015975 -0.030418 -0.017027 0.038345 0.005670 0.010420 0.007974 -0.000675 0.005823 -0.010376 -0.006059 0.016435 1.722253 1.694272 0.229499 0.212534 1.877510 0.148533 1.594977 0.000003 22 H 4.503475 4.319654 8.365401 0.124262 1.013004 0.77693680E+01 0.76022710E+02 1.690778 1.651603 -1.058727 2.384111 0.997444 3.506593 9.930121 0.475436 1.316609 -0.701089 -0.006026 0.032656 -0.012655 0.035536 -0.003752 0.008748 -0.006470 -0.013880 -0.006935 -0.013047 -0.001024 0.014071 1.683856 1.548137 -0.138799 0.138366 1.983119 -0.088519 1.520310 -0.000000 23 H 2.541241 3.420719 7.107971 0.132014 1.019798 0.79628907E+01 0.79023057E+02 1.753476 1.708262 -1.197590 2.313776 0.993912 3.730532 10.919067 0.449111 1.374261 -0.688122 -0.012262 0.024765 0.004425 0.027987 -0.007160 0.002105 0.000321 -0.010073 -0.013515 -0.007760 -0.003277 0.011037 1.784579 1.970471 -0.325970 -0.209098 1.743399 0.130882 1.639868 -0.000001 24 H 2.486878 1.880507 6.811078 0.130341 1.065600 0.84358503E+01 0.84988931E+02 1.807610 1.759549 -1.300346 2.264368 0.992044 3.823445 11.300007 0.441741 1.376274 -0.687418 -0.011778 -0.022511 -0.003432 0.025636 0.002215 0.001732 0.003114 -0.012433 -0.013480 -0.006062 -0.003590 0.009651 1.841361 2.124136 0.403734 -0.027621 1.778129 -0.008639 1.621819 -0.000002 25 H 3.952082 0.977509 5.017245 0.130412 0.962980 0.73734399E+01 0.71113649E+02 1.632259 1.609199 -0.874551 2.479174 0.999001 3.362143 9.410253 0.482217 1.316985 -0.702001 -0.009062 -0.035863 0.012150 0.038935 0.006622 -0.006693 -0.006953 -0.020434 -0.001371 -0.013819 -0.003007 0.016825 1.621877 1.433838 0.114651 -0.071056 1.883392 -0.087184 1.548401 0.000001 26 H 5.547584 3.452635 2.325247 0.129744 1.020447 0.77503402E+01 0.75825474E+02 1.704358 1.654849 -1.107822 2.366489 0.997283 3.474790 9.854373 0.472481 1.325034 -0.699644 0.019571 0.007282 -0.035319 0.041030 -0.001972 -0.010582 -0.003383 0.001283 0.023532 -0.011429 -0.002997 0.014426 1.706807 1.588768 0.058959 -0.283326 1.566198 -0.073362 1.965455 -0.000000 27 H 3.729454 4.908844 5.635980 0.136805 0.977957 0.73203095E+01 0.70017878E+02 1.610291 1.573310 -0.884371 2.476473 0.999396 3.231612 8.818552 0.505006 1.268033 -0.713294 -0.014963 0.030635 0.020179 0.039619 -0.003797 -0.008040 0.007966 -0.007434 0.008141 -0.010237 -0.004007 0.014244 1.603036 1.397634 -0.145207 -0.144384 1.780601 0.196629 1.630875 0.000006 28 H 0.261459 7.195941 11.983007 0.436242 0.385754 0.23534110E+01 0.17760374E+02 1.047435 1.041763 -1.263506 2.487509 0.999944 2.201364 6.215274 0.469332 1.729304 -0.629942 0.007569 0.023631 0.023084 0.033891 0.001595 0.003512 0.010726 -0.011828 0.001215 -0.009215 -0.005459 0.014674 1.050083 0.952779 0.026407 0.040671 1.056192 0.075170 1.141278 0.000003 29 H 6.338000 6.578312 23.180120 0.123635 1.036916 0.78715984E+01 0.77714477E+02 1.745786 1.683979 -1.298117 2.271177 0.994674 3.688595 10.688407 0.459225 1.350958 -0.692651 -0.025132 -0.008811 0.033211 0.042570 0.000467 -0.013727 -0.003664 0.006681 0.020500 -0.011571 -0.006373 0.017944 1.758589 1.771953 0.041989 -0.389117 1.589644 -0.039449 1.914170 -0.000000 30 H 0.238160 5.147858 20.400801 0.130258 1.063130 0.81760927E+01 0.80713665E+02 1.725207 1.679290 -1.045371 2.394583 0.997795 3.435784 9.648849 0.479698 1.293411 -0.706967 0.015975 -0.030418 -0.017027 0.038345 -0.005670 -0.010420 0.007974 -0.000675 0.005823 -0.010376 -0.006059 0.016435 1.722254 1.694273 -0.229499 -0.212534 1.877512 0.148533 1.594978 0.000004 31 H 8.440025 9.128028 20.839903 0.124262 1.013004 0.77693726E+01 0.76022769E+02 1.690779 1.651603 -1.058728 2.384111 0.997444 3.506594 9.930126 0.475435 1.316609 -0.701088 0.006026 0.032655 -0.012655 0.035536 0.003752 -0.008748 -0.006470 -0.013880 -0.006935 -0.013047 -0.001024 0.014071 1.683856 1.548138 0.138799 -0.138366 1.983120 -0.088519 1.520311 -0.000000 32 H 1.773259 8.229093 19.582473 0.132014 1.019798 0.79628946E+01 0.79023102E+02 1.753476 1.708262 -1.197590 2.313776 0.993912 3.730533 10.919069 0.449111 1.374260 -0.688122 0.012262 0.024765 0.004425 0.027987 0.007160 -0.002105 0.000321 -0.010073 -0.013515 -0.007760 -0.003277 0.011037 1.784579 1.970471 0.325970 0.209098 1.743399 0.130882 1.639867 -0.000001 33 H 1.827622 6.688881 19.285580 0.130341 1.065599 0.84358447E+01 0.84988868E+02 1.807610 1.759549 -1.300346 2.264368 0.992044 3.823444 11.300007 0.441741 1.376275 -0.687418 0.011778 -0.022511 -0.003432 0.025636 -0.002215 -0.001732 0.003114 -0.012433 -0.013480 -0.006062 -0.003590 0.009651 1.841361 2.124136 -0.403734 0.027621 1.778129 -0.008639 1.621819 -0.000001 34 H 0.362418 5.785883 17.491747 0.130412 0.962980 0.73734442E+01 0.71113706E+02 1.632260 1.609200 -0.874552 2.479173 0.999001 3.362144 9.410259 0.482217 1.316986 -0.702001 0.009062 -0.035863 0.012150 0.038935 -0.006622 0.006693 -0.006953 -0.020434 -0.001371 -0.013819 -0.003007 0.016825 1.621878 1.433839 -0.114651 0.071056 1.883394 -0.087184 1.548402 0.000002 35 H 7.395916 8.261009 14.799749 0.129745 1.020446 0.77503227E+01 0.75825258E+02 1.704356 1.654847 -1.107820 2.366490 0.997283 3.474786 9.854358 0.472482 1.325034 -0.699644 -0.019571 0.007282 -0.035319 0.041030 0.001972 0.010582 -0.003383 0.001283 0.023532 -0.011429 -0.002997 0.014426 1.706805 1.588766 -0.058959 0.283326 1.566196 -0.073361 1.965452 -0.000000 36 H 0.585046 -0.122482 18.110482 0.136806 0.977958 0.73203150E+01 0.70017941E+02 1.610291 1.573310 -0.884371 2.476473 0.999396 3.231613 8.818554 0.505006 1.268032 -0.713294 0.014963 0.030635 0.020179 0.039619 0.003797 0.008040 0.007966 -0.007434 0.008141 -0.010237 -0.004006 0.014244 1.603037 1.397634 0.145207 0.144384 1.780601 0.196629 1.630875 0.000007 37 H 4.053041 2.164615 24.457509 0.436245 0.385753 0.23534007E+01 0.17760275E+02 1.047432 1.041760 -1.263507 2.487509 0.999944 2.201358 6.215251 0.469334 1.729301 -0.629942 -0.007569 0.023631 0.023084 0.033891 -0.001595 -0.003512 0.010726 -0.011828 0.001215 -0.009215 -0.005459 0.014674 1.050080 0.952776 -0.026407 -0.040671 1.056188 0.075170 1.141275 0.000003 38 H 2.023500 7.846810 14.243386 0.123635 1.036915 0.78715872E+01 0.77714346E+02 1.745785 1.683979 -1.298116 2.271178 0.994674 3.688593 10.688403 0.459224 1.350959 -0.692651 -0.025132 0.008811 -0.033211 0.042570 -0.000467 0.013727 -0.003664 0.006681 0.020500 -0.011571 -0.006373 0.017944 1.758588 1.771952 -0.041988 0.389116 1.589644 -0.039449 1.914169 -0.000000 39 H 4.552660 9.277264 17.022705 0.130258 1.063129 0.81760872E+01 0.80713599E+02 1.725207 1.679289 -1.045371 2.394583 0.997795 3.435783 9.648846 0.479698 1.293412 -0.706967 0.015975 0.030418 0.017027 0.038345 0.005670 0.010420 0.007974 -0.000675 0.005823 -0.010376 -0.006059 0.016435 1.722254 1.694272 0.229499 0.212534 1.877511 0.148533 1.594977 0.000004 40 H 4.125525 5.297094 16.583603 0.124262 1.013004 0.77693682E+01 0.76022717E+02 1.690779 1.651603 -1.058728 2.384111 0.997444 3.506593 9.930123 0.475435 1.316609 -0.701088 0.006026 -0.032656 0.012655 0.035536 -0.003752 0.008748 -0.006470 -0.013880 -0.006935 -0.013047 -0.001024 0.014071 1.683856 1.548137 -0.138799 0.138366 1.983120 -0.088519 1.520311 0.000000 41 H 6.087759 6.196029 17.841033 0.132014 1.019797 0.79628891E+01 0.79023042E+02 1.753477 1.708262 -1.197590 2.313775 0.993912 3.730532 10.919069 0.449111 1.374262 -0.688122 0.012262 -0.024765 -0.004425 0.027987 -0.007160 0.002105 0.000321 -0.010073 -0.013515 -0.007760 -0.003277 0.011037 1.784579 1.970471 -0.325970 -0.209098 1.743399 0.130882 1.639868 -0.000001 42 H 6.142122 7.736241 18.137926 0.130341 1.065599 0.84358454E+01 0.84988874E+02 1.807610 1.759549 -1.300345 2.264368 0.992044 3.823444 11.300006 0.441741 1.376275 -0.687418 0.011778 0.022511 0.003432 0.025636 0.002215 0.001732 0.003114 -0.012433 -0.013480 -0.006062 -0.003590 0.009651 1.841361 2.124136 0.403734 -0.027621 1.778128 -0.008639 1.621819 -0.000001 43 H 4.676918 8.639239 19.931759 0.130412 0.962980 0.73734435E+01 0.71113702E+02 1.632261 1.609201 -0.874552 2.479173 0.999001 3.362144 9.410261 0.482216 1.316986 -0.702001 0.009062 0.035863 -0.012150 0.038935 0.006622 -0.006693 -0.006953 -0.020434 -0.001371 -0.013819 -0.003007 0.016825 1.621878 1.433839 0.114651 -0.071056 1.883394 -0.087184 1.548402 0.000001 44 H 3.081416 6.164113 22.623757 0.129745 1.020445 0.77503223E+01 0.75825256E+02 1.704356 1.654847 -1.107820 2.366490 0.997283 3.474786 9.854359 0.472482 1.325034 -0.699644 -0.019571 -0.007282 0.035319 0.041030 -0.001972 -0.010582 -0.003383 0.001283 0.023532 -0.011429 -0.002997 0.014426 1.706805 1.588766 0.058959 -0.283326 1.566196 -0.073361 1.965452 -0.000000 45 H 4.899546 4.707904 19.313024 0.136806 0.977958 0.73203152E+01 0.70017940E+02 1.610291 1.573310 -0.884371 2.476473 0.999396 3.231613 8.818553 0.505006 1.268031 -0.713294 0.014963 -0.030635 -0.020179 0.039619 -0.003797 -0.008040 0.007966 -0.007434 0.008141 -0.010237 -0.004006 0.014244 1.603036 1.397634 -0.145207 -0.144384 1.780601 0.196629 1.630875 0.000006 46 H 8.367541 2.420807 12.965997 0.436245 0.385753 0.23534007E+01 0.17760275E+02 1.047432 1.041760 -1.263507 2.487509 0.999944 2.201358 6.215251 0.469334 1.729301 -0.629942 -0.007569 -0.023631 -0.023084 0.033891 0.001595 0.003512 0.010726 -0.011828 0.001215 -0.009215 -0.005459 0.014674 1.050080 0.952776 0.026407 0.040671 1.056188 0.075170 1.141275 0.000003 47 C 1.341809 1.552746 2.858158 -0.021601 37.635050 0.46449287E+03 0.11030953E+05 9.737911 7.162919 -0.096761 1.967614 0.999040 27.753747 78.518488 0.622644 0.414221 -1.072509 -0.026871 0.035006 0.023470 0.049983 0.002649 -0.000954 -0.011942 -0.028020 0.057799 -0.023892 -0.002093 0.025985 11.589891 10.439535 -2.452537 -5.140976 13.953100 2.857117 10.377037 -0.000012 48 C 1.693010 2.886588 2.464962 -0.139435 33.405631 0.50558166E+03 0.12428584E+05 9.228293 7.699396 -0.368815 1.841903 0.998712 31.370441 94.317622 0.566660 0.439697 -1.042623 -0.011736 0.000144 0.010166 0.015528 0.011282 0.008165 -0.014523 0.057360 0.078338 -0.047292 0.015811 0.031482 9.905364 7.769784 -0.675029 -2.499856 13.966495 0.969715 7.979814 -0.000011 49 C 1.111415 3.950936 3.160041 0.000915 35.173726 0.43490320E+03 0.10177009E+05 9.339506 6.964811 -0.069608 1.987643 0.999097 27.167054 76.719812 0.625779 0.418271 -1.068082 -0.015007 -0.035530 0.019096 0.043038 -0.006842 -0.002569 0.009013 0.012059 0.006895 -0.013817 0.001271 0.012545 10.861618 9.153998 1.617373 -3.762432 15.035706 -1.447021 8.395149 -0.000009 50 C 0.158774 3.741575 4.125817 -0.162402 32.068566 0.46279713E+03 0.11081971E+05 8.841620 7.251112 0.040977 1.987021 0.999030 30.046709 87.957917 0.600385 0.426039 -1.055254 0.014998 0.011025 -0.013016 0.022713 -0.020651 0.023315 0.024478 0.021670 0.058055 -0.049111 0.011965 0.037146 9.625701 9.545538 1.641183 -4.152347 10.395392 -2.172364 8.936174 -0.000005 51 C 8.402057 2.411953 4.487328 0.157288 31.355067 0.40980536E+03 0.94654662E+04 8.833546 6.872473 0.049589 2.039516 0.999537 25.772927 72.741027 0.613567 0.432195 -1.057446 -0.023084 -0.007266 0.032490 0.040512 0.008533 -0.032914 -0.007041 0.013456 0.030731 -0.027497 -0.013866 0.041364 10.217736 10.002983 0.351912 -5.559369 9.011776 -0.525891 11.638449 -0.000008 52 C 0.402974 1.357865 3.855370 -0.187368 33.273461 0.46449732E+03 0.11144222E+05 9.054351 7.250497 0.044513 1.980221 0.999332 30.515310 89.713921 0.601528 0.424408 -1.055192 0.024839 0.000428 -0.009810 0.026709 0.015631 0.025981 -0.031107 0.001508 0.013062 -0.048714 0.013311 0.035403 10.092950 10.403456 -1.344216 -5.351831 9.211867 1.902843 10.663526 -0.000010 53 C 7.394190 2.162989 5.590573 -0.316837 33.423942 0.48267634E+03 0.11724063E+05 9.152255 7.313675 -0.430788 1.841871 0.996125 31.524908 94.091911 0.606789 0.415572 -1.057861 0.060608 -0.000286 0.013920 0.062187 0.004601 -0.011604 0.004942 -0.061639 -0.018372 -0.033376 -0.001277 0.034653 10.712158 11.276032 -0.002580 0.087830 6.166394 -1.145209 14.694047 -0.000004 54 C 8.089688 1.928624 6.932081 0.162063 30.399252 0.39608465E+03 0.90889129E+04 8.686316 6.777609 -0.105399 1.994737 0.999491 25.641156 72.599281 0.613742 0.434907 -1.053713 -0.022051 0.007059 -0.037931 0.044439 -0.002284 0.021310 -0.007701 0.002220 0.062368 -0.020619 -0.012607 0.033226 10.059017 6.462539 -0.106352 3.576543 8.928138 -0.593901 14.786373 -0.000005 55 C 8.461597 2.964484 7.731946 -0.169987 30.860575 0.45481099E+03 0.10885606E+05 8.704859 7.258466 -0.173656 1.920904 0.998158 30.280061 89.750569 0.589107 0.434400 -1.046073 0.009723 0.001248 0.021337 0.023481 -0.012266 -0.019036 -0.037681 0.011170 -0.043388 -0.052688 0.020115 0.032573 9.517099 6.830352 0.584759 3.016761 8.861893 2.309608 12.859051 -0.000004 56 C 0.485813 2.784520 8.931743 -0.020125 35.975326 0.46320571E+03 0.11037240E+05 9.572131 7.249420 -0.202324 1.945797 0.998169 27.724649 79.610752 0.604165 0.425465 -1.061058 -0.015278 -0.033378 -0.026842 0.045476 0.000965 -0.004694 -0.018874 0.000883 0.025231 -0.018355 -0.004229 0.022585 11.271985 6.917477 0.746525 2.573429 14.458019 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2.210389 0.997022 26.314425 68.003083 0.743298 0.355799 -1.140975 -0.006180 -0.028348 -0.014233 0.032317 -0.002779 0.035325 -0.026043 0.001933 -0.072999 -0.052727 0.009226 0.043501 8.584702 5.635216 -1.504305 -0.346612 14.274749 -0.758282 5.844140 -0.000002 134 O 6.105017 9.031792 23.901395 -0.627214 40.303954 0.62228820E+03 0.15519325E+05 9.362909 7.726372 0.301845 2.119503 0.997076 29.220461 78.278780 0.682706 0.359742 -1.138196 0.028274 -0.010190 -0.021435 0.036915 0.040972 -0.000780 -0.005049 0.086495 0.129940 -0.081386 0.036896 0.044491 10.584914 9.151261 -0.957975 -5.052756 6.936029 1.119246 15.667452 -0.000015 135 O 6.119687 4.070339 22.941358 -0.596956 32.961046 0.53195446E+03 0.12725554E+05 8.043607 7.020750 0.509304 2.195349 0.998820 28.075559 73.083098 0.736852 0.347475 -1.150890 0.008779 0.033448 -0.045756 0.057354 0.038059 -0.029116 -0.019089 0.075847 -0.015616 -0.052276 -0.019354 0.071630 8.712610 8.900817 2.492112 -2.362399 9.956608 -2.254649 7.280405 -0.000006 136 O 7.622859 3.299073 21.601347 -0.565510 29.283367 0.46527396E+03 0.10782694E+05 7.380621 6.588801 0.673670 2.249715 0.998951 27.594270 71.103445 0.755357 0.349893 -1.146894 -0.024275 0.018997 -0.029346 0.042560 -0.028514 0.066766 0.052530 -0.016287 0.051698 -0.099882 0.021013 0.078870 7.684552 6.765694 -1.304964 -1.063288 10.982741 0.702789 5.305221 0.000004 137 O 7.567633 4.565783 15.837628 -0.535259 33.179262 0.51363999E+03 0.12191451E+05 8.127286 6.955604 0.427461 2.196530 0.997410 27.046484 70.339179 0.730579 0.353217 -1.145133 0.047824 0.025929 -0.000347 0.054402 0.001971 -0.011426 -0.028557 -0.029577 -0.088340 -0.043279 0.001289 0.041990 8.876742 5.760987 1.438175 -0.702572 14.182392 -0.199394 6.686848 -0.000001 138 O 7.498601 5.800467 13.987909 -0.572507 36.021989 0.54420602E+03 0.13152377E+05 8.709395 7.248741 0.303130 2.139729 0.997664 28.020482 74.405790 0.699958 0.362070 -1.133966 -0.021778 0.024625 0.023827 0.040600 -0.049155 -0.001758 -0.010773 0.103412 0.083251 -0.086215 0.028555 0.057659 9.885332 6.115629 -0.310340 -0.542688 6.713113 1.967719 16.827255 -0.000013 139 O 7.027458 0.892099 15.015309 -0.552032 29.942402 0.48132238E+03 0.11224835E+05 7.500104 6.672507 0.724379 2.279488 0.998944 27.187654 69.772123 0.757162 0.346875 -1.151914 0.039432 -0.043834 0.003507 0.059065 -0.029828 0.016944 -0.013478 0.036790 0.064737 -0.046035 0.001648 0.044387 7.898685 7.766211 -0.891200 2.154521 8.870546 -1.973039 7.059299 -0.000005 140 O 8.534081 1.725442 16.345589 -0.560964 29.649360 0.47917163E+03 0.11193541E+05 7.522921 6.741217 0.527690 2.218572 0.997020 27.405172 71.037864 0.737247 0.355645 -1.141538 0.014532 -0.015088 0.021316 0.029886 0.043959 -0.046334 0.046802 -0.011144 -0.045258 -0.092579 0.039712 0.052867 8.033902 6.447848 1.842852 0.228820 12.089778 -0.141282 5.564080 0.000014 141 O 4.217855 1.559642 23.888172 -0.903275 43.011743 0.88923362E+03 0.24273671E+05 9.737387 9.176890 -0.347919 1.888475 0.995342 32.928177 92.623053 0.631801 0.355146 -1.140594 0.000725 -0.029117 -0.024455 0.038031 -0.009514 -0.028060 0.071125 -0.049672 0.051701 -0.061631 -0.031853 0.093484 10.258371 8.762981 0.468251 -0.308518 10.139591 -1.943539 11.872541 0.000001 142 O 2.262524 4.126772 15.304967 -0.507518 31.320706 0.46224238E+03 0.10705528E+05 7.837645 6.622495 0.421972 2.210389 0.997022 26.314422 68.003072 0.743298 0.355799 -1.140975 -0.006180 0.028348 0.014233 0.032317 0.002779 -0.035325 -0.026043 0.001933 -0.072999 -0.052727 0.009226 0.043501 8.584702 5.635216 1.504305 0.346612 14.274751 -0.758282 5.844139 -0.000002 143 O 1.790517 5.393330 13.522111 -0.627214 40.303929 0.62228773E+03 0.15519310E+05 9.362905 7.726369 0.301846 2.119503 0.997076 29.220451 78.278742 0.682706 0.359742 -1.138196 0.028274 0.010190 0.021435 0.036915 -0.040972 0.000779 -0.005049 0.086495 0.129941 -0.081386 0.036896 0.044491 10.584909 9.151256 0.957976 5.052753 6.936026 1.119247 15.667445 -0.000015 144 O 1.805187 0.515083 14.482148 -0.596956 32.961050 0.53195453E+03 0.12725556E+05 8.043608 7.020751 0.509304 2.195349 0.998820 28.075560 73.083102 0.736852 0.347475 -1.150890 0.008779 -0.033448 0.045756 0.057354 -0.038059 0.029115 -0.019089 0.075847 -0.015616 -0.052276 -0.019354 0.071630 8.712611 8.900818 -2.492113 2.362399 9.956609 -2.254649 7.280405 -0.000006 145 O 3.308359 1.286349 15.822159 -0.565511 29.283372 0.46527404E+03 0.10782696E+05 7.380621 6.588801 0.673670 2.249715 0.998951 27.594273 71.103454 0.755357 0.349893 -1.146894 -0.024275 -0.018997 0.029346 0.042560 0.028514 -0.066766 0.052530 -0.016287 0.051699 -0.099882 0.021013 0.078870 7.684553 6.765695 1.304965 1.063288 10.982743 0.702789 5.305221 0.000005 146 O 3.253133 0.019639 21.585878 -0.535259 33.179261 0.51363997E+03 0.12191450E+05 8.127286 6.955604 0.427461 2.196530 0.997410 27.046484 70.339177 0.730579 0.353217 -1.145133 0.047824 -0.025929 0.000347 0.054402 -0.001971 0.011426 -0.028557 -0.029577 -0.088340 -0.043279 0.001289 0.041990 8.876742 5.760987 -1.438175 0.702572 14.182392 -0.199393 6.686847 -0.000001 147 O 3.184101 8.624655 23.435597 -0.572507 36.021982 0.54420589E+03 0.13152373E+05 8.709394 7.248740 0.303130 2.139729 0.997664 28.020479 74.405779 0.699958 0.362070 -1.133966 -0.021778 -0.024625 -0.023827 0.040600 0.049155 0.001758 -0.010773 0.103413 0.083251 -0.086215 0.028555 0.057659 9.885331 6.115628 0.310340 0.542688 6.713112 1.967719 16.827252 -0.000014 148 O 2.712958 3.693323 22.408197 -0.552032 29.942404 0.48132241E+03 0.11224836E+05 7.500105 6.672508 0.724379 2.279487 0.998944 27.187653 69.772123 0.757162 0.346875 -1.151914 0.039432 0.043834 -0.003507 0.059065 0.029828 -0.016944 -0.013478 0.036790 0.064737 -0.046035 0.001648 0.044387 7.898686 7.766212 0.891200 -2.154521 8.870547 -1.973039 7.059300 -0.000005 149 O 4.219581 2.859980 21.077917 -0.560964 29.649351 0.47917146E+03 0.11193536E+05 7.522920 6.741216 0.527690 2.218572 0.997020 27.405167 71.037848 0.737247 0.355645 -1.141538 0.014532 0.015088 -0.021316 0.029886 -0.043958 0.046334 0.046803 -0.011144 -0.045258 -0.092579 0.039712 0.052867 8.033901 6.447847 -1.842852 -0.228820 12.089776 -0.141281 5.564080 0.000014 150 O 8.532355 3.025780 13.535334 -0.903275 43.011745 0.88923368E+03 0.24273673E+05 9.737387 9.176890 -0.347919 1.888475 0.995342 32.928178 92.623055 0.631801 0.355146 -1.140594 0.000725 0.029117 0.024455 0.038031 0.009514 0.028060 0.071124 -0.049672 0.051701 -0.061631 -0.031853 0.093484 10.258371 8.762981 -0.468251 0.308518 10.139591 -1.943540 11.872541 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000131 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= 19436 The rms potential error without charges in kcal/mol is= 8.69483 The rms potential error with partial charges in kcal/mol is= 2.24543 The RRMSE value at monopole order= 0.25825 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.27472 The RRMSE value at monopole order with cloud penetration is= 0.26162 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31333 The RRMSE value at dipole order= 0.03604 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31217 The RRMSE value at dipole order with cloud penetration= 0.03590 ****************************************************** 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.