124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.944000 0.000000 0.000000 }, { 4.676474 13.304022 0.000000 }, { -4.676474 0.840616 13.277438 }] Zn 11.898325 1.923776 2.334837 0.849788 Zn 9.017675 2.451726 1.772405 0.849788 Zn 2.045675 12.220862 10.942601 0.849788 Zn 4.926325 11.692912 11.505033 0.849788 H 10.565532 9.309070 1.327744 0.130805 H 9.345003 7.131187 1.306500 0.135108 H 16.278695 10.490612 2.506780 0.131411 H 15.049239 8.318774 2.328863 0.130862 H 2.574835 3.127488 3.819919 0.130983 H 0.248241 2.972368 3.996509 0.118232 H 0.121554 0.888653 0.524459 0.104215 H 2.449083 1.043605 0.345213 0.130639 H 10.350468 1.913285 9.206576 0.130805 H 11.570997 1.754474 7.034387 0.135108 H 4.637305 3.164622 10.311258 0.131411 H 5.866761 2.849832 8.155002 0.130861 H 4.397165 4.009897 2.879876 0.130982 H 6.723759 4.176333 2.713908 0.118232 H 6.850446 0.579560 0.853739 0.104215 H 4.522917 0.410464 1.019707 0.130639 H 3.378468 4.835568 11.949694 0.130805 H 4.598997 7.013451 11.970938 0.135108 H -2.334695 3.654026 10.770658 0.131411 H -1.105239 5.825864 10.948575 0.130861 H 11.369165 11.017150 9.457519 0.130983 H 13.695759 11.172270 9.280929 0.118232 H -0.121554 13.255985 12.752979 0.104215 H 11.494917 13.101033 12.932225 0.130639 H 3.593532 12.231353 4.070862 0.130805 H 2.373003 12.390164 6.243051 0.135108 H 9.306695 10.980016 2.966180 0.131411 H 8.077239 11.294806 5.122436 0.130861 H 9.546835 10.134741 10.397562 0.130982 H 7.220241 9.968305 10.563530 0.118232 H 7.093554 13.565078 12.423699 0.104215 H 9.421083 13.734174 12.257731 0.130639 C 14.886687 12.938289 2.124390 0.609622 C 10.703883 4.722212 1.984977 0.623533 C 11.037193 6.190512 1.914607 -0.119555 C 12.256617 8.324100 1.971700 -0.015667 C 14.527869 11.475380 2.174844 -0.139717 C 10.955494 8.475405 1.566738 -0.163373 C 10.259371 7.222404 1.549477 -0.101839 C 13.279673 9.358835 2.113768 0.001321 C 15.344652 10.419494 2.350107 -0.111542 C 14.634261 9.170776 2.274425 -0.180662 C 2.077122 2.672696 3.150736 -0.178976 C 0.694368 2.580547 3.256557 0.104564 C 0.619267 1.342737 1.192978 0.092187 C 2.002021 1.435170 1.087422 -0.166858 C 2.730948 2.099795 2.065969 0.114372 C 6.029313 2.937652 12.778206 0.609622 C 10.212117 2.279384 4.587355 0.623533 C 9.878807 2.301929 6.057167 -0.119555 C 8.659383 2.493719 8.182885 -0.015667 C 6.388131 2.895572 11.315033 -0.139717 C 9.960506 2.099126 8.359475 -0.163373 C 10.656629 2.002729 7.110068 -0.101840 C 7.636327 2.700883 9.206576 0.001321 C 5.571348 3.003767 10.250182 -0.111542 C 6.281739 2.849337 9.008742 -0.180662 C 4.894878 3.313315 2.468276 -0.178976 C 6.277632 3.413102 2.369624 0.104564 C 6.352733 1.275435 1.264676 0.092187 C 4.969979 1.175931 1.363593 -0.166858 C 4.241052 2.194517 1.965061 0.114372 C -0.942687 1.206349 11.153048 0.609622 C 3.240117 9.422426 11.292461 0.623533 C 2.906807 7.954126 11.362831 -0.119555 C 1.687383 5.820538 11.305738 -0.015667 C -0.583869 2.669258 11.102594 -0.139717 C 2.988506 5.669233 11.710700 -0.163373 C 3.684629 6.922234 11.727961 -0.101839 C 0.664327 4.785803 11.163670 0.001321 C -1.400652 3.725144 10.927331 -0.111542 C -0.690261 4.973862 11.003013 -0.180662 C 11.866878 11.471942 10.126702 -0.178977 C 13.249632 11.564091 10.020881 0.104564 C 13.324733 12.801901 12.084460 0.092187 C 11.941979 12.709468 12.190016 -0.166858 C 11.213052 12.044843 11.211469 0.114372 C 7.914687 11.206986 0.499232 0.609622 C 3.731883 11.865254 8.690083 0.623533 C 4.065193 11.842709 7.220271 -0.119555 C 5.284617 11.650919 5.094553 -0.015667 C 7.555869 11.249066 1.962405 -0.139717 C 3.983494 12.045512 4.917963 -0.163373 C 3.287371 12.141909 6.167370 -0.101839 C 6.307673 11.443755 4.070862 0.001321 C 8.372652 11.140871 3.027256 -0.111542 C 7.662261 11.295301 4.268696 -0.180662 C 9.049122 10.831323 10.809162 -0.178976 C 7.666368 10.731536 10.907814 0.104564 C 7.591267 12.869203 12.012762 0.092187 C 8.974021 12.968707 11.913845 -0.166858 C 9.702948 11.950121 11.312377 0.114372 S 12.890953 11.016800 1.981658 0.122107 S 12.639991 6.683865 2.325012 0.084940 S 8.025047 2.673796 10.869575 0.122107 S 8.276009 2.742687 6.523604 0.084940 S 1.053047 3.127838 11.295780 0.122107 S 1.304009 7.460773 10.952426 0.084940 S 5.918953 11.470842 2.407863 0.122107 S 5.667991 11.401951 6.753834 0.084940 N -0.034559 1.915497 2.277612 -0.214056 N 7.006559 2.394092 1.767758 -0.214056 N 13.978559 12.229141 10.999826 -0.214056 N 6.937441 11.750546 11.509680 -0.214056 O 16.086502 13.254216 2.266591 -0.541991 O 9.545664 4.409463 1.663929 -0.535612 O 9.262694 0.425877 1.960812 -0.573746 O 11.627389 3.969101 2.319568 -0.571093 O 4.829498 3.099531 13.084517 -0.541991 O 11.370336 1.939216 4.295517 -0.535612 O 11.653306 1.983803 0.301132 -0.573746 O 9.288611 2.565722 3.814608 -0.571093 O -2.142502 0.890422 11.010847 -0.541991 O 4.398336 9.735175 11.613509 -0.535612 O 4.681306 13.718761 11.316626 -0.573746 O 2.316611 10.175537 10.957870 -0.571093 O 9.114502 11.045107 0.192921 -0.541991 O 2.573664 12.205422 8.981921 -0.535612 O 2.290694 12.160835 12.976306 -0.573746 O 4.655389 11.578916 9.462830 -0.571093 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 11.898325 1.923776 2.334837 0.849788 102.555576 0.19050151E+04 0.61030092E+05 18.476975 14.751147 0.281441 1.944557 0.996590 47.164788 130.146474 0.446351 0.428336 -1.121970 0.001488 0.002940 -0.000860 0.003405 0.020256 -0.010932 0.007475 -0.144037 0.169391 -0.103922 0.043981 0.059940 23.441097 25.149345 0.395431 -2.636958 22.593606 -0.472899 22.580339 0.000007 2 Zn 9.017675 2.451726 1.772405 0.849788 102.555570 0.19050151E+04 0.61030089E+05 18.476973 14.751146 0.281441 1.944557 0.996590 47.164787 130.146471 0.446351 0.428336 -1.121970 -0.001488 -0.000672 0.002988 0.003405 0.009630 -0.020906 0.006616 -0.157606 0.128684 -0.103922 0.043981 0.059940 23.441092 25.149335 2.606690 -0.561258 22.520735 -0.468285 22.653206 0.000007 3 Zn 2.045675 12.220862 10.942601 0.849788 102.555575 0.19050151E+04 0.61030092E+05 18.476976 14.751147 0.281441 1.944557 0.996590 47.164788 130.146475 0.446351 0.428336 -1.121970 -0.001488 -0.002940 0.000860 0.003405 0.020256 -0.010932 0.007475 -0.144037 0.169391 -0.103922 0.043981 0.059940 23.441097 25.149346 0.395431 -2.636958 22.593607 -0.472899 22.580340 0.000007 4 Zn 4.926325 11.692912 11.505033 0.849788 102.555569 0.19050151E+04 0.61030090E+05 18.476974 14.751146 0.281441 1.944557 0.996590 47.164787 130.146473 0.446351 0.428336 -1.121970 0.001488 0.000672 -0.002988 0.003405 0.009630 -0.020906 0.006616 -0.157606 0.128684 -0.103922 0.043981 0.059940 23.441093 25.149336 2.606690 -0.561258 22.520735 -0.468285 22.653207 0.000007 5 H 10.565532 9.309070 1.327744 0.130805 0.980798 0.67250959E+01 0.64460759E+02 1.745024 1.600262 -1.261730 2.284759 0.994210 3.775660 11.130207 0.447501 1.427956 -0.676468 -0.018401 0.029693 -0.012284 0.037030 0.003405 0.004946 -0.001671 0.004542 -0.034006 -0.012900 0.002504 0.010396 1.848897 1.720530 -0.417920 0.136192 2.372807 -0.243527 1.453354 0.000002 6 H 9.345003 7.131187 1.306500 0.135108 1.155281 0.85738719E+01 0.85182737E+02 1.795140 1.697811 -0.902561 2.465500 0.998534 3.349187 9.268020 0.488989 1.260761 -0.715418 -0.040767 -0.001419 -0.010921 0.042228 -0.002948 0.005644 -0.003059 0.013689 -0.046593 -0.016907 0.000498 0.016409 1.825001 2.293470 0.108024 0.307257 1.657439 0.010492 1.524093 0.000002 7 H 16.278695 10.490612 2.506780 0.131411 1.154710 0.83512140E+01 0.83064135E+02 1.840372 1.707686 -1.045705 2.394539 0.996985 3.506008 9.954864 0.470267 1.309476 -0.703230 0.037956 0.000547 0.009825 0.039210 -0.003649 0.005687 -0.000832 -0.000098 -0.041614 -0.015328 0.003861 0.011467 1.909932 2.587540 0.188142 0.275678 1.592033 0.042326 1.550225 0.000006 8 H 15.049239 8.318774 2.328863 0.130862 1.285771 0.96281828E+01 0.98186248E+02 1.913594 1.791010 -0.909875 2.454189 0.998590 3.388205 9.409511 0.480747 1.249346 -0.719130 0.022448 -0.033422 0.001736 0.040299 -0.006532 0.004341 -0.000721 0.009790 -0.060948 -0.020841 0.002067 0.018774 1.947496 1.802933 -0.344230 0.056829 2.562253 -0.078277 1.477303 0.000007 9 H 2.574835 3.127488 3.819919 0.130983 1.089967 0.78615428E+01 0.75117360E+02 1.609067 1.533244 -0.883727 2.465568 0.999055 3.114586 7.987253 0.571646 1.121363 -0.749560 0.018051 0.016906 0.029202 0.038267 0.001882 0.001161 0.014284 0.010514 0.023300 -0.017346 0.001179 0.016167 1.623751 1.723818 0.218044 0.227377 1.448998 0.267575 1.698436 0.000003 10 H 0.248241 2.972368 3.996509 0.118232 1.278688 0.92380582E+01 0.92701042E+02 1.874848 1.726678 -0.823719 2.501201 0.999286 3.254677 8.798331 0.504346 1.210245 -0.729073 -0.021827 0.023839 0.044373 0.054897 -0.000094 -0.001113 0.017400 0.012833 0.030460 -0.021171 0.001293 0.019878 1.949427 2.015356 -0.248099 -0.495916 1.657180 0.344015 2.175745 0.000001 11 H 0.121554 0.888653 0.524459 0.104215 1.005803 0.69412688E+01 0.66965800E+02 1.768244 1.619568 -1.237656 2.295311 0.993384 3.808434 11.211076 0.448024 1.417068 -0.678729 -0.022781 -0.023781 -0.036331 0.049035 0.007331 -0.003730 0.015301 0.011281 0.002589 -0.020797 0.007273 0.013524 1.866705 1.981353 0.297093 0.441674 1.681658 0.403140 1.937104 0.000006 12 H 2.449083 1.043605 0.345213 0.130639 0.914802 0.65359107E+01 0.62365165E+02 1.681852 1.591044 -1.338076 2.255644 0.992801 3.788512 11.238619 0.441957 1.452412 -0.671841 0.016031 -0.017350 -0.030528 0.038600 -0.002345 -0.001734 0.010454 0.012764 0.001161 -0.014152 0.004174 0.009978 1.736526 1.798158 -0.146047 -0.339770 1.491416 0.275700 1.920004 0.000004 13 H 10.350468 1.913285 9.206576 0.130805 0.980798 0.67250946E+01 0.64460745E+02 1.745024 1.600262 -1.261730 2.284759 0.994210 3.775659 11.130205 0.447501 1.427956 -0.676468 0.018401 -0.010384 0.030410 0.037030 -0.005152 -0.003086 -0.000728 0.019426 0.010645 -0.012900 0.002504 0.010396 1.848897 1.720530 -0.109514 0.425690 1.426312 -0.183603 2.399850 0.000002 14 H 11.570997 1.754474 7.034387 0.135108 1.155279 0.85738626E+01 0.85182622E+02 1.795138 1.697810 -0.902561 2.465500 0.998534 3.349186 9.268016 0.488989 1.260761 -0.715418 0.040767 -0.010989 -0.000726 0.042228 -0.005446 0.003299 -0.001997 0.030461 0.003723 -0.016907 0.000498 0.016409 1.824999 2.293468 -0.313468 -0.088392 1.525948 0.018817 1.655582 0.000002 15 H 4.637305 3.164622 10.311258 0.131411 1.154711 0.83512188E+01 0.83064191E+02 1.840372 1.707686 -1.045705 2.394539 0.996985 3.506009 9.954866 0.470267 1.309476 -0.703230 -0.037956 0.009840 -0.000075 0.039210 -0.005445 0.004002 0.000490 0.020779 0.021020 -0.015328 0.003861 0.011467 1.909933 2.587540 -0.287016 -0.170347 1.555730 0.044624 1.586528 0.000006 16 H 5.866761 2.849832 8.155002 0.130861 1.285773 0.96282003E+01 0.98186467E+02 1.913596 1.791011 -0.909876 2.454188 0.998590 3.388207 9.409517 0.480747 1.249346 -0.719130 -0.022448 -0.000379 -0.033465 0.040299 -0.003919 0.006793 0.000898 0.035358 0.015756 -0.020841 0.002067 0.018774 1.947498 1.802934 -0.034965 0.347133 1.471763 -0.009236 2.567797 0.000007 17 H 4.397165 4.009897 2.879876 0.130982 1.089968 0.78615494E+01 0.75117440E+02 1.609068 1.533245 -0.883728 2.465567 0.999055 3.114587 7.987257 0.571646 1.121363 -0.749559 -0.018051 0.030212 0.015028 0.038267 -0.001277 -0.001805 0.013104 -0.008127 -0.032623 -0.017346 0.001179 0.016167 1.623752 1.723819 -0.240700 -0.203241 1.731188 0.249710 1.416249 0.000003 18 H 6.723759 4.176333 2.713908 0.118232 1.278689 0.92380606E+01 0.92701069E+02 1.874848 1.726678 -0.823719 2.501201 0.999286 3.254677 8.798330 0.504346 1.210245 -0.729073 0.021827 0.045790 0.020988 0.054897 0.001116 0.000023 0.015896 -0.010922 -0.040803 -0.021171 0.001293 0.019878 1.949427 2.015356 0.510601 0.216268 2.217062 0.308568 1.615864 0.000001 19 H 6.850446 0.579560 0.853739 0.104215 1.005804 0.69412738E+01 0.66965857E+02 1.768245 1.619568 -1.237656 2.295311 0.993384 3.808434 11.211075 0.448024 1.417068 -0.678729 0.022781 -0.037761 -0.021438 0.049035 0.003259 -0.007553 0.014741 0.002444 -0.023921 -0.020797 0.007273 0.013524 1.866707 1.981354 -0.459565 -0.268593 1.986930 0.383815 1.631836 0.000006 20 H 4.522917 0.410464 1.019707 0.130639 0.914801 0.65359094E+01 0.62365152E+02 1.681852 1.591044 -1.338076 2.255644 0.992801 3.788512 11.238620 0.441957 1.452412 -0.671841 -0.016031 -0.031563 -0.015387 0.038600 0.001878 0.002231 0.009931 0.004511 -0.023599 -0.014152 0.004174 0.009978 1.736526 1.798157 0.348318 0.124287 1.953063 0.246472 1.458357 0.000004 21 H 3.378468 4.835568 11.949694 0.130805 0.980798 0.67250947E+01 0.64460746E+02 1.745024 1.600261 -1.261730 2.284759 0.994210 3.775660 11.130207 0.447501 1.427956 -0.676468 0.018401 -0.029693 0.012284 0.037030 0.003405 0.004946 -0.001671 0.004542 -0.034006 -0.012900 0.002504 0.010396 1.848897 1.720530 -0.417920 0.136192 2.372807 -0.243527 1.453354 0.000002 22 H 4.598997 7.013451 11.970938 0.135108 1.155281 0.85738719E+01 0.85182737E+02 1.795140 1.697811 -0.902561 2.465500 0.998534 3.349187 9.268020 0.488989 1.260761 -0.715418 0.040767 0.001419 0.010921 0.042228 -0.002948 0.005644 -0.003059 0.013689 -0.046593 -0.016907 0.000498 0.016409 1.825001 2.293470 0.108024 0.307257 1.657439 0.010492 1.524093 0.000002 23 H -2.334695 3.654026 10.770658 0.131411 1.154710 0.83512129E+01 0.83064120E+02 1.840371 1.707686 -1.045705 2.394539 0.996985 3.506008 9.954863 0.470267 1.309476 -0.703230 -0.037956 -0.000547 -0.009825 0.039210 -0.003649 0.005687 -0.000832 -0.000098 -0.041614 -0.015328 0.003861 0.011467 1.909932 2.587539 0.188142 0.275678 1.592033 0.042326 1.550225 0.000006 24 H -1.105239 5.825864 10.948575 0.130861 1.285771 0.96281831E+01 0.98186252E+02 1.913594 1.791010 -0.909875 2.454189 0.998590 3.388205 9.409511 0.480747 1.249347 -0.719130 -0.022448 0.033422 -0.001736 0.040299 -0.006532 0.004341 -0.000721 0.009790 -0.060948 -0.020841 0.002067 0.018774 1.947496 1.802933 -0.344230 0.056829 2.562253 -0.078277 1.477303 0.000007 25 H 11.369165 11.017150 9.457519 0.130983 1.089967 0.78615377E+01 0.75117300E+02 1.609066 1.533244 -0.883726 2.465568 0.999055 3.114585 7.987250 0.571646 1.121363 -0.749560 -0.018051 -0.016906 -0.029202 0.038267 0.001882 0.001161 0.014284 0.010514 0.023300 -0.017346 0.001179 0.016167 1.623750 1.723817 0.218043 0.227377 1.448998 0.267575 1.698436 0.000004 26 H 13.695759 11.172270 9.280929 0.118232 1.278689 0.92380611E+01 0.92701083E+02 1.874849 1.726679 -0.823719 2.501201 0.999286 3.254677 8.798333 0.504346 1.210246 -0.729073 0.021827 -0.023839 -0.044373 0.054897 -0.000094 -0.001113 0.017400 0.012833 0.030460 -0.021171 0.001293 0.019878 1.949428 2.015357 -0.248099 -0.495916 1.657181 0.344015 2.175746 0.000001 27 H -0.121554 13.255985 12.752979 0.104215 1.005803 0.69412688E+01 0.66965800E+02 1.768244 1.619568 -1.237655 2.295311 0.993384 3.808434 11.211076 0.448024 1.417068 -0.678729 0.022781 0.023781 0.036331 0.049035 0.007332 -0.003730 0.015301 0.011281 0.002589 -0.020797 0.007273 0.013524 1.866705 1.981353 0.297093 0.441674 1.681658 0.403140 1.937104 0.000006 28 H 11.494917 13.101033 12.932225 0.130639 0.914802 0.65359116E+01 0.62365175E+02 1.681852 1.591044 -1.338076 2.255644 0.992801 3.788512 11.238618 0.441957 1.452411 -0.671841 -0.016031 0.017350 0.030528 0.038600 -0.002345 -0.001734 0.010454 0.012764 0.001161 -0.014152 0.004174 0.009978 1.736526 1.798157 -0.146047 -0.339770 1.491416 0.275700 1.920004 0.000004 29 H 3.593532 12.231353 4.070862 0.130805 0.980798 0.67250946E+01 0.64460745E+02 1.745024 1.600262 -1.261729 2.284759 0.994210 3.775659 11.130205 0.447501 1.427956 -0.676468 -0.018401 0.010384 -0.030410 0.037030 -0.005152 -0.003086 -0.000728 0.019426 0.010645 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4.722212 1.984977 0.623533 24.233542 0.23835553E+03 0.48947771E+04 7.849088 5.514094 -0.026404 2.052820 0.999556 22.223248 62.706519 0.623511 0.478359 -1.012648 -0.013340 -0.050700 0.001487 0.052447 -0.014562 -0.039021 0.012131 0.037539 0.324185 -0.077795 -0.041433 0.119228 10.241089 8.549338 1.188017 1.115533 17.275462 -1.218081 4.898466 0.000002 39 C 11.037193 6.190512 1.914607 -0.119555 53.272262 0.54776485E+03 0.13566611E+05 12.403016 7.810002 -0.099762 1.939077 0.999256 30.004864 86.910542 0.592229 0.417580 -1.069510 0.013751 0.036343 -0.001514 0.038887 0.013017 0.012084 0.002708 0.039481 -0.032310 -0.018435 -0.014120 0.032554 18.373440 10.551069 3.668740 0.940246 37.526920 -2.797037 7.042330 0.000001 40 C 12.256617 8.324100 1.971700 -0.015667 50.675229 0.51994784E+03 0.12785146E+05 12.126175 7.715698 -0.179378 1.917333 0.999278 29.707950 87.386277 0.580147 0.429360 -1.055934 0.010059 0.005467 0.001830 0.011594 0.012917 0.009827 -0.001965 -0.011671 -0.094514 -0.034148 0.003991 0.030157 17.142675 21.193639 11.697708 2.547454 23.431148 0.642760 6.803238 -0.000002 41 C 14.527869 11.475380 2.174844 -0.139717 46.660469 0.56697481E+03 0.14185257E+05 11.352291 7.973886 -0.116554 1.929180 0.999255 30.566053 89.423978 0.582137 0.420540 -1.066016 -0.017029 -0.037613 0.014595 0.043792 0.009686 0.015694 0.009414 0.035167 -0.061911 -0.027485 -0.008411 0.035896 14.713536 11.297484 4.164066 0.828200 26.390537 -0.671704 6.452588 0.000003 42 C 10.955494 8.475405 1.566738 -0.163373 40.561177 0.49673940E+03 0.12147233E+05 10.502555 7.561707 -0.066105 1.943432 0.998419 31.121376 93.066834 0.580250 0.431661 -1.048325 -0.027227 -0.028661 -0.012931 0.041593 0.004771 0.005768 0.000692 0.002163 -0.010414 -0.007409 -0.001350 0.008759 13.191008 13.812850 2.360881 2.131196 19.528498 -1.212908 6.231676 0.000002 43 C 10.259371 7.222404 1.549477 -0.101839 35.548656 0.42894834E+03 0.10099440E+05 9.509867 6.951798 -0.019633 1.963700 0.999565 29.757134 86.972595 0.615734 0.422494 -1.055242 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0.11420086E+05 9.766425 7.279027 0.010576 1.960310 0.999761 31.133865 91.897562 0.605237 0.419609 -1.057754 0.027351 0.022933 0.008100 0.036600 -0.003264 0.007940 0.000922 0.001272 -0.090660 -0.031599 0.012478 0.019121 11.583560 13.412823 3.551482 1.224241 16.074637 0.080151 5.263221 0.000009 47 C 2.077122 2.672696 3.150736 -0.178976 33.594887 0.43334572E+03 0.10146834E+05 8.977532 6.906683 0.264406 2.057141 0.999764 29.241304 83.012856 0.633686 0.412796 -1.069983 -0.005315 -0.006012 0.002332 0.008356 0.005829 0.016376 0.007136 -0.024538 0.051180 -0.027199 0.000676 0.026523 10.427789 16.705807 -0.102892 -2.091421 6.027507 2.121376 8.550053 0.000003 48 C 0.694368 2.580547 3.256557 0.104564 27.306249 0.33747980E+03 0.74442798E+04 7.926931 6.157998 0.323531 2.124513 0.999751 25.709650 71.496928 0.658975 0.421369 -1.061499 -0.017025 -0.026107 -0.038264 0.049352 -0.008082 0.006431 -0.001883 -0.038329 0.063965 -0.032120 0.009378 0.022743 9.106805 13.857411 0.071273 -0.938838 5.595909 1.948702 7.867094 0.000002 49 C 0.619267 1.342737 1.192978 0.092187 31.571043 0.39023713E+03 0.89974392E+04 9.016585 6.810426 -0.057111 1.990643 0.999025 27.333930 79.754409 0.596025 0.445709 -1.038430 -0.014926 0.035682 0.032403 0.050457 -0.003716 -0.001479 0.001624 -0.036271 0.038286 -0.024939 0.010673 0.014265 10.878331 17.127729 0.323432 -0.477319 6.559227 2.436152 8.948037 0.000008 50 C 2.002021 1.435170 1.087422 -0.166858 36.503908 0.48673301E+03 0.11837280E+05 9.808716 7.527214 -0.153949 1.929271 0.997823 30.445245 90.673384 0.576947 0.436525 -1.045822 -0.004465 0.003269 -0.000031 0.005534 -0.019727 0.001842 -0.003033 -0.034546 0.028360 -0.030951 0.008503 0.022449 11.806138 19.239428 1.403301 -0.133860 6.965513 2.357210 9.213472 0.000005 51 C 2.730948 2.099795 2.065969 0.114372 35.576165 0.41009349E+03 0.94777558E+04 9.622671 6.871751 -0.080874 1.994597 0.999229 26.183562 74.023215 0.613762 0.431801 -1.057245 -0.006799 -0.002354 0.003381 0.007950 -0.001078 -0.002521 -0.011407 -0.020045 -0.045908 -0.019304 -0.001935 0.021239 12.391771 21.829877 1.124306 -1.340375 6.555573 2.268816 8.789864 0.000001 52 C 6.029313 2.937652 12.778206 0.609622 23.086259 0.24446611E+03 0.50568424E+04 7.561606 5.588410 0.006077 2.059634 0.999567 22.560672 64.084898 0.618096 0.479059 -1.011335 -0.014734 0.017817 0.055253 0.059896 0.018595 0.013235 -0.004387 -0.141657 -0.196103 -0.071467 -0.034488 0.105954 9.144357 9.407810 -0.929861 -1.199582 4.788961 0.416405 13.236299 0.000003 53 C 10.212117 2.279384 4.587355 0.623533 24.233638 0.23835633E+03 0.48948021E+04 7.849136 5.514122 -0.026403 2.052820 0.999556 22.223307 62.706915 0.623506 0.478363 -1.012645 0.013340 -0.001719 -0.050693 0.052447 0.039863 0.012067 0.000629 -0.144131 -0.220824 -0.077795 -0.041433 0.119228 10.241160 8.549386 -1.188378 -1.115170 4.794286 -0.427881 17.379809 0.000002 54 C 9.878807 2.301929 6.057167 -0.119555 53.272290 0.54776466E+03 0.13566605E+05 12.403020 7.809998 -0.099762 1.939077 0.999256 30.004863 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-0.163373 40.561198 0.49673976E+03 0.12147244E+05 10.502558 7.561710 -0.066104 1.943432 0.998419 31.121372 93.066818 0.580250 0.431661 -1.048325 0.027227 -0.014716 -0.027786 0.041593 -0.006058 -0.004398 0.000947 0.006184 0.001652 -0.007409 -0.001350 0.008759 13.191014 13.812850 -2.276110 -2.221506 6.131795 -0.364743 19.628398 0.000002 58 C 10.656629 2.002729 7.110068 -0.101840 35.548659 0.42894836E+03 0.10099441E+05 9.509868 6.951798 -0.019632 1.963700 0.999565 29.757131 86.972582 0.615734 0.422494 -1.055242 -0.013006 -0.002531 0.033131 0.035682 0.003485 0.000217 0.001099 -0.001023 -0.011344 -0.004011 -0.001505 0.005516 11.858899 11.079748 -1.932769 -1.919496 5.623268 -0.366412 18.873680 0.000002 59 C 7.636327 2.700883 9.206576 0.001321 48.810448 0.51393218E+03 0.12596936E+05 11.860525 7.680624 -0.215907 1.908752 0.999221 29.460513 86.439977 0.580535 0.430446 -1.055567 0.010261 0.001127 -0.008665 0.013477 -0.012806 -0.005223 -0.002231 0.036031 0.052850 -0.031197 0.010735 0.020462 16.518379 21.542329 -2.645170 -11.492303 6.588067 1.823654 21.424743 -0.000002 60 C 5.571348 3.003767 10.250182 -0.111542 34.477763 0.44207966E+03 0.10481109E+05 9.295287 7.039228 0.078012 1.989869 0.999689 30.019404 87.872485 0.614637 0.420321 -1.057235 0.015367 0.010052 -0.027817 0.033331 -0.001505 0.004679 0.006215 -0.010457 -0.007018 -0.009732 0.000050 0.009682 10.979778 12.782829 -1.816614 -2.992362 5.534527 0.557451 14.621978 0.000008 61 C 6.281739 2.849337 9.008742 -0.180662 37.190215 0.47351443E+03 0.11420080E+05 9.766425 7.279024 0.010577 1.960310 0.999761 31.133860 91.897538 0.605237 0.419609 -1.057754 -0.027351 0.009533 0.022375 0.036600 -0.007718 0.003759 0.003733 0.045672 0.042538 -0.031599 0.012478 0.019121 11.583562 13.412823 -1.446196 -3.467037 5.316492 0.761267 16.021372 0.000009 62 C 4.894878 3.313315 2.468276 -0.178976 33.594873 0.43334538E+03 0.10146824E+05 8.977530 6.906680 0.264406 2.057141 0.999764 29.241300 83.012838 0.633686 0.412796 -1.069983 0.005315 0.001947 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10.068730 0.000001 106 N 7.006559 2.394092 1.767758 -0.214056 38.530041 0.53213913E+03 0.12915803E+05 9.623124 7.508009 0.017584 2.051983 0.996263 27.386160 75.266665 0.635264 0.397242 -1.097096 -0.142573 -0.014634 0.018985 0.144574 -0.010336 0.005082 0.022844 -0.121659 0.025952 -0.066711 0.000596 0.066115 11.517068 17.189728 0.625584 0.360962 10.407267 2.574954 6.954209 0.000001 107 N 13.978559 12.229141 10.999826 -0.214056 38.530023 0.53213889E+03 0.12915796E+05 9.623119 7.508005 0.017585 2.051984 0.996263 27.386158 75.266656 0.635264 0.397242 -1.097096 -0.142573 -0.018022 0.015804 0.144574 -0.004419 0.010636 0.025680 -0.076878 0.160297 -0.066711 0.000596 0.066115 11.517061 17.189711 -0.399770 -0.601531 7.292741 2.772141 10.068730 0.000001 108 N 6.937441 11.750546 11.509680 -0.214056 38.530039 0.53213910E+03 0.12915802E+05 9.623124 7.508009 0.017585 2.051983 0.996263 27.386159 75.266662 0.635264 0.397242 -1.097096 0.142573 0.014634 -0.018985 0.144574 -0.010336 0.005082 0.022844 -0.121659 0.025952 -0.066711 0.000596 0.066115 11.517068 17.189728 0.625584 0.360962 10.407266 2.574954 6.954209 0.000001 109 O 16.086502 13.254216 2.266591 -0.541991 37.394473 0.56937194E+03 0.13875854E+05 8.910545 7.402744 0.248714 2.145058 0.994943 27.241244 71.940044 0.696341 0.360928 -1.138226 -0.025744 0.008958 0.012499 0.029988 0.051613 -0.006463 0.000303 0.056641 0.116248 -0.078355 0.033763 0.044591 10.412435 13.306722 3.988231 1.447916 10.931159 0.433522 6.999422 0.000008 110 O 9.545664 4.409463 1.663929 -0.535612 34.282699 0.51075321E+03 0.12124147E+05 8.413943 6.990089 0.394833 2.193585 0.996384 26.932898 70.393472 0.719251 0.358745 -1.138976 0.026469 -0.003309 0.002046 0.026753 0.051541 -0.008768 0.016686 0.053739 0.107566 -0.079131 0.038262 0.040869 9.844314 11.230252 4.333630 1.378267 12.261897 0.088181 6.040792 0.000003 111 O 9.262694 0.425877 1.960812 -0.573746 41.507793 0.61785613E+03 0.15446929E+05 9.695671 7.826930 -0.028627 2.033132 0.995495 28.612922 77.821134 0.658908 0.371815 -1.124045 0.018262 -0.003452 0.018624 0.026311 -0.066963 -0.000744 -0.008063 0.002907 0.165751 -0.094867 0.037877 0.056990 11.264679 10.965108 -4.279420 0.964096 16.093953 -0.656131 6.734976 0.000007 112 O 11.627389 3.969101 2.319568 -0.571093 42.755908 0.60679727E+03 0.15107060E+05 9.960910 7.763615 0.066324 2.061977 0.996548 28.580434 77.653371 0.660472 0.372491 -1.123166 -0.021088 0.009048 -0.005326 0.023557 -0.064850 -0.020360 -0.009375 -0.004576 0.174553 -0.096877 0.033834 0.063043 12.335715 9.972963 -4.719354 1.279783 20.113744 -2.494474 6.920438 0.000004 113 O 4.829498 3.099531 13.084517 -0.541991 37.394479 0.56937195E+03 0.13875854E+05 8.910545 7.402744 0.248714 2.145058 0.994943 27.241245 71.940046 0.696341 0.360928 -1.138226 0.025744 0.013040 0.008151 0.029988 0.003189 -0.051918 -0.005150 -0.029496 -0.142165 -0.078355 0.033763 0.044591 10.412437 13.306723 -1.697022 -3.888779 7.069793 0.677993 10.860793 0.000008 114 O 11.370336 1.939216 4.295517 -0.535612 34.282686 0.51075302E+03 0.12124142E+05 8.413939 6.990085 0.394834 2.193585 0.996384 26.932896 70.393461 0.719251 0.358745 -1.138976 -0.026469 0.001833 -0.003432 0.026753 0.005494 -0.051992 0.011467 -0.028696 -0.139738 -0.079131 0.038262 0.040869 9.844309 11.230248 -1.649336 -4.237883 6.076748 0.479774 12.225930 0.000002 115 O 11.653306 1.983803 0.301132 -0.573746 41.507797 0.61785604E+03 0.15446926E+05 9.695672 7.826930 -0.028627 2.033132 0.995495 28.612920 77.821127 0.658908 0.371815 -1.124045 -0.018262 0.018368 -0.004622 0.026311 0.004974 0.066782 -0.013317 -0.080068 -0.083175 -0.094867 0.037877 0.056990 11.264682 10.965109 -0.691775 4.331788 6.689590 -0.060726 16.139348 0.000007 116 O 9.288611 2.565722 3.814608 -0.571093 42.755907 0.60679713E+03 0.15107056E+05 9.960909 7.763612 0.066324 2.061977 0.996548 28.580436 77.653379 0.660472 0.372491 -1.123166 0.021088 -0.004743 0.009366 0.023557 0.024417 0.063433 -0.014659 -0.088043 -0.075847 -0.096877 0.033834 0.063043 12.335715 9.972960 -0.979037 4.790789 6.658514 -1.642609 20.375671 0.000004 117 O -2.142502 0.890422 11.010847 -0.541991 37.394472 0.56937192E+03 0.13875854E+05 8.910544 7.402744 0.248714 2.145058 0.994943 27.241244 71.940042 0.696341 0.360928 -1.138226 0.025744 -0.008958 -0.012499 0.029988 0.051613 -0.006463 0.000303 0.056641 0.116248 -0.078355 0.033763 0.044591 10.412434 13.306721 3.988231 1.447916 10.931159 0.433522 6.999422 0.000008 118 O 4.398336 9.735175 11.613509 -0.535612 34.282695 0.51075313E+03 0.12124145E+05 8.413942 6.990089 0.394834 2.193585 0.996384 26.932896 70.393465 0.719251 0.358745 -1.138976 -0.026469 0.003309 -0.002046 0.026753 0.051541 -0.008768 0.016686 0.053739 0.107566 -0.079131 0.038262 0.040869 9.844313 11.230251 4.333630 1.378267 12.261896 0.088181 6.040791 0.000003 119 O 4.681306 13.718761 11.316626 -0.573746 41.507792 0.61785611E+03 0.15446929E+05 9.695671 7.826930 -0.028627 2.033132 0.995495 28.612921 77.821133 0.658907 0.371815 -1.124045 -0.018262 0.003452 -0.018624 0.026311 -0.066963 -0.000744 -0.008064 0.002907 0.165751 -0.094867 0.037877 0.056990 11.264679 10.965108 -4.279420 0.964096 16.093954 -0.656131 6.734977 0.000007 120 O 2.316611 10.175537 10.957870 -0.571093 42.755911 0.60679731E+03 0.15107061E+05 9.960911 7.763616 0.066324 2.061977 0.996548 28.580434 77.653373 0.660472 0.372491 -1.123166 0.021088 -0.009048 0.005326 0.023557 -0.064850 -0.020360 -0.009375 -0.004576 0.174553 -0.096877 0.033834 0.063043 12.335716 9.972964 -4.719354 1.279783 20.113746 -2.494474 6.920438 0.000004 121 O 9.114502 11.045107 0.192921 -0.541991 37.394479 0.56937195E+03 0.13875854E+05 8.910546 7.402744 0.248715 2.145058 0.994943 27.241245 71.940047 0.696341 0.360928 -1.138226 -0.025745 -0.013040 -0.008151 0.029988 0.003189 -0.051918 -0.005150 -0.029496 -0.142165 -0.078355 0.033763 0.044591 10.412437 13.306724 -1.697022 -3.888779 7.069794 0.677993 10.860793 0.000008 122 O 2.573664 12.205422 8.981921 -0.535612 34.282689 0.51075307E+03 0.12124143E+05 8.413940 6.990086 0.394834 2.193585 0.996384 26.932896 70.393464 0.719251 0.358745 -1.138976 0.026469 -0.001833 0.003432 0.026753 0.005494 -0.051992 0.011466 -0.028696 -0.139738 -0.079131 0.038262 0.040869 9.844310 11.230250 -1.649336 -4.237884 6.076748 0.479774 12.225932 0.000003 123 O 2.290694 12.160835 12.976306 -0.573746 41.507796 0.61785603E+03 0.15446926E+05 9.695672 7.826929 -0.028627 2.033132 0.995495 28.612920 77.821126 0.658908 0.371815 -1.124045 0.018262 -0.018368 0.004622 0.026311 0.004974 0.066782 -0.013317 -0.080068 -0.083175 -0.094867 0.037877 0.056990 11.264682 10.965109 -0.691775 4.331788 6.689590 -0.060726 16.139347 0.000007 124 O 4.655389 11.578916 9.462830 -0.571093 42.755906 0.60679710E+03 0.15107055E+05 9.960908 7.763612 0.066325 2.061977 0.996548 28.580435 77.653376 0.660472 0.372491 -1.123166 -0.021088 0.004743 -0.009366 0.023557 0.024417 0.063433 -0.014659 -0.088043 -0.075847 -0.096877 0.033834 0.063043 12.335715 9.972959 -0.979037 4.790789 6.658514 -1.642609 20.375671 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000515 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= 169496 The rms potential error without charges in kcal/mol is= 4.62613 The rms potential error with partial charges in kcal/mol is= 1.02718 The RRMSE value at monopole order= 0.22204 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02704 The RRMSE value at monopole order with cloud penetration is= 0.22201 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62178 The RRMSE value at dipole order= 0.13441 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61240 The RRMSE value at dipole order with cloud penetration= 0.13238 ****************************************************** 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.