172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.063600 0.000000 0.000000 }, { 7.248647 14.335144 0.000000 }, { 4.900063 3.013142 27.315885 }] Gd 9.242593 1.093227 1.259535 1.990509 Gd 20.615994 8.086947 12.398407 1.990507 Gd 18.969717 16.255059 26.056350 1.990509 Gd 7.596316 9.261339 14.917478 1.990507 H 11.647103 1.543525 5.558783 0.123979 H 13.382357 2.290524 6.924577 0.123494 H 15.578895 3.194741 3.646671 0.132513 H 13.791169 2.549813 2.335508 0.122299 H 16.555357 5.213639 24.860187 0.120364 H 17.679322 5.881080 22.983586 0.128112 H 14.848163 4.203364 20.691783 0.131729 H 13.698972 3.471023 22.655795 0.129878 H 8.985551 5.867158 25.794390 0.138205 H 8.064027 7.955652 26.144034 0.120445 H 6.283384 6.023062 1.073514 0.122239 H 7.202216 3.928962 0.854987 0.098689 H 19.129120 6.144360 8.099160 0.123979 H 17.679472 4.932902 6.733366 0.123495 H 15.881369 3.380737 10.011272 0.132512 H 17.263607 4.685081 11.322434 0.122297 H 18.539143 6.433507 16.113641 0.120364 H 17.436334 5.731662 17.990242 0.128112 H 20.211078 7.501123 20.282045 0.131729 H 21.383187 8.196193 18.318032 0.129878 H 21.371794 13.483695 15.179437 0.138206 H 19.923858 15.248488 14.829794 0.120445 H 17.551946 12.952315 12.584428 0.122241 H 19.006099 11.187394 12.802955 0.098689 H 16.565207 15.804761 21.757102 0.123979 H 14.829953 15.057762 20.391308 0.123494 H 12.633415 14.153545 23.669214 0.132513 H 14.421141 14.798473 24.980377 0.122299 H 11.656953 12.134647 2.455698 0.120364 H 10.532988 11.467206 4.332299 0.128112 H 13.364147 13.144922 6.624102 0.131729 H 14.513338 13.877263 4.660090 0.129878 H 19.226759 11.481128 1.521495 0.138205 H 20.148283 9.392634 1.171851 0.120445 H 21.928926 11.325224 26.242371 0.122239 H 21.010094 13.419324 26.460898 0.098689 H 9.083190 11.203926 19.216725 0.123979 H 10.532838 12.415384 20.582519 0.123495 H 12.330941 13.967549 17.304613 0.132512 H 10.948703 12.663205 15.993451 0.122297 H 9.673167 10.914779 11.202244 0.120364 H 10.775976 11.616624 9.325643 0.128112 H 8.001232 9.847163 7.033840 0.131729 H 6.829123 9.152093 8.997853 0.129878 H 6.840516 3.864591 12.136448 0.138205 H 8.288452 2.099798 12.486091 0.120445 H 10.660364 4.395971 14.731457 0.122241 H 9.206211 6.160892 14.512930 0.098689 C 11.452405 1.427753 3.001743 0.587895 C 12.664937 1.748616 3.792264 -0.010745 C 12.455488 1.819353 5.187287 -0.099749 C 13.475068 2.306048 5.999661 -0.156659 C 14.625263 2.813792 5.430398 0.203576 C 14.798318 2.866867 4.027181 -0.156585 C 13.760190 2.410254 3.253595 -0.080217 C 14.369181 3.869318 25.213928 0.661266 C 15.044541 4.262879 23.960402 -0.026215 C 16.213382 4.989524 24.024048 -0.086930 C 16.889403 5.397319 22.912564 -0.146118 C 16.385650 5.081626 21.727055 0.219084 C 15.181625 4.378783 21.541307 -0.155619 C 14.496246 3.949429 22.717256 -0.090110 C 11.133040 4.815040 26.795791 0.648136 C 10.623606 6.173105 26.974710 -0.016213 C 9.412970 6.487564 26.337430 -0.088419 C 8.878854 7.739575 26.537382 -0.143236 C 4.660250 5.704560 0.027589 0.217443 C 5.830717 5.379229 0.578004 -0.145498 C 6.395744 4.130421 0.440878 -0.112377 C 19.320293 6.265866 10.656200 0.587895 C 18.486803 5.328592 9.865678 -0.010748 C 18.518191 5.547425 8.470656 -0.099749 C 17.623783 4.857171 7.658282 -0.156659 C 16.651650 4.059857 8.227545 0.203574 C 16.526196 3.929372 9.630762 -0.156583 C 17.402128 4.649751 10.404347 -0.080209 C 20.725319 7.777828 15.759900 0.661267 C 20.069352 7.352730 17.013426 -0.026213 C 18.893459 6.637554 16.949780 -0.086931 C 18.224490 6.218290 18.061263 -0.146117 C 18.733532 6.525383 19.246773 0.219081 C 19.904060 7.282698 19.432521 -0.155619 C 20.596491 7.700585 18.256572 -0.090111 C 21.341655 11.092511 14.178037 0.648137 C 20.359600 12.159953 13.999118 -0.016217 C 20.625272 13.382221 14.636398 -0.088416 C 19.748997 14.423833 14.436445 -0.143237 C 18.568611 14.257075 13.630353 0.217445 C 18.330766 13.065748 13.079938 -0.145498 C 19.190235 11.997997 13.217064 -0.112378 C 16.759905 15.920533 24.314142 0.587895 C 15.547373 15.599670 23.523621 -0.010745 C 15.756822 15.528933 22.128598 -0.099749 C 14.737242 15.042238 21.316224 -0.156659 C 13.587047 14.534494 21.885487 0.203576 C 13.413992 14.481419 23.288704 -0.156585 C 14.452120 14.938032 24.062290 -0.080217 C 13.843129 13.478968 2.101957 0.661266 C 13.167769 13.085407 3.355483 -0.026215 C 11.998928 12.358762 3.291837 -0.086930 C 11.322907 11.950967 4.403321 -0.146118 C 11.826660 12.266660 5.588830 0.219084 C 13.030685 12.969503 5.774578 -0.155619 C 13.716064 13.398857 4.598629 -0.090110 C 17.079270 12.533246 0.520094 0.648136 C 17.588704 11.175181 0.341175 -0.016213 C 18.799340 10.860722 0.978455 -0.088419 C 19.333456 9.608711 0.778503 -0.143235 C 18.651997 8.630584 -0.027589 0.217440 C 22.381593 11.969057 26.737881 -0.145498 C 21.816566 13.217865 26.875007 -0.112377 C 8.892017 11.082420 16.659685 0.587895 C 9.725507 12.019694 17.450207 -0.010748 C 9.694119 11.800861 18.845229 -0.099749 C 10.588527 12.491115 19.657603 -0.156659 C 11.560660 13.288429 19.088340 0.203574 C 11.686114 13.418914 17.685123 -0.156583 C 10.810182 12.698535 16.911538 -0.080209 C 7.486991 9.570458 11.555985 0.661267 C 8.142958 9.995556 10.302459 -0.026213 C 9.318851 10.710732 10.366105 -0.086930 C 9.987820 11.129996 9.254622 -0.146117 C 9.478778 10.822903 8.069112 0.219081 C 8.308250 10.065588 7.883364 -0.155619 C 7.615819 9.647701 9.059313 -0.090111 C 6.870655 6.255775 13.137848 0.648137 C 7.852710 5.188333 13.316767 -0.016217 C 7.587038 3.966065 12.679487 -0.088416 C 8.463313 2.924453 12.879440 -0.143237 C 9.643699 3.091211 13.685532 0.217442 C 9.881544 4.282538 14.235947 -0.145499 C 9.022075 5.350289 14.098821 -0.112378 N 15.661066 3.413192 6.152084 -0.186079 N 16.943331 5.501601 20.512864 -0.194187 N 4.246673 6.957598 0.140677 -0.177375 N 15.649344 3.405983 7.505859 -0.186032 N 18.107094 6.217221 20.460964 -0.194176 N 17.637026 15.191580 13.517266 -0.177378 N 12.551244 13.935094 21.163801 -0.186079 N 11.268979 11.846685 6.803021 -0.194188 N 23.965637 10.390688 27.175208 -0.177349 N 12.562966 13.942303 19.810026 -0.186032 N 10.105216 11.131065 6.854921 -0.194177 N 10.575284 2.156706 13.798619 -0.177353 O 10.405489 0.979762 3.443440 -0.616595 O 11.608259 1.675709 1.734286 -0.678733 O 14.856672 4.120684 26.358190 -0.653222 O 13.270231 3.274551 24.966992 -0.669888 O 7.238337 1.495549 0.078943 -0.740010 O 10.465591 4.012266 26.054984 -0.589118 O 20.192496 6.997979 10.214502 -0.616590 O 19.028689 6.238672 11.923657 -0.678736 O 20.281021 7.456220 14.615637 -0.653225 O 21.751986 8.490144 16.006835 -0.669885 O 21.161376 10.057091 13.579000 -0.740007 O 22.359235 11.325894 14.918844 -0.589119 O 17.806821 16.368524 23.872445 -0.616595 O 16.604051 15.672577 25.581599 -0.678733 O 13.355638 13.227602 0.957695 -0.653222 O 14.942079 14.073735 2.348893 -0.669888 O 20.973973 15.852737 27.236942 -0.740010 O 17.746719 13.336020 1.260901 -0.589118 O 8.019814 10.350307 17.101383 -0.616590 O 9.183621 11.109614 15.392228 -0.678736 O 7.931289 9.892066 12.700248 -0.653225 O 6.460324 8.858142 11.309050 -0.669885 O 7.050934 7.291195 13.736885 -0.740007 O 5.853075 6.022392 12.397041 -0.589119 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 Gd 9.242593 1.093227 1.259535 1.990509 154.842893 0.34285154E+04 0.12118982E+06 19.787436 16.301996 1.474095 2.184500 0.998166 80.815954 199.888264 0.596128 0.290674 -1.297666 -0.006464 0.000766 -0.002532 0.006984 -0.053824 -0.087332 0.037380 -0.245950 -0.064037 -0.167789 0.004706 0.163083 25.184769 30.970671 -0.472163 6.583249 19.346542 -0.866140 25.237094 0.000002 2 Gd 20.615994 8.086947 12.398407 1.990507 154.843896 0.34285410E+04 0.12119098E+06 19.787538 16.302071 1.474076 2.184495 0.998167 80.816093 199.888921 0.596125 0.290675 -1.297666 0.002233 0.006115 0.002533 0.006985 -0.130948 -0.006047 -0.094805 0.059085 -0.064043 -0.167789 0.004701 0.163088 25.184921 21.333363 4.401124 2.197742 28.984203 6.265769 25.237198 0.000002 3 Gd 18.969717 16.255059 26.056350 1.990509 154.842880 0.34285151E+04 0.12118981E+06 19.787434 16.301996 1.474095 2.184500 0.998166 80.815953 199.888258 0.596128 0.290674 -1.297666 0.006464 -0.000766 0.002532 0.006984 -0.053824 -0.087332 0.037380 -0.245950 -0.064037 -0.167789 0.004706 0.163083 25.184766 30.970667 -0.472162 6.583248 19.346539 -0.866140 25.237093 0.000002 4 Gd 7.596316 9.261339 14.917478 1.990507 154.843891 0.34285409E+04 0.12119097E+06 19.787537 16.302071 1.474076 2.184495 0.998167 80.816092 199.888917 0.596125 0.290675 -1.297666 -0.002233 -0.006115 -0.002533 0.006985 -0.130948 -0.006047 -0.094805 0.059085 -0.064043 -0.167789 0.004701 0.163088 25.184920 21.333362 4.401125 2.197741 28.984200 6.265768 25.237197 0.000002 5 H 11.647103 1.543525 5.558783 0.123979 1.135412 0.81417131E+01 0.78647774E+02 1.670846 1.573151 -0.912236 2.455268 0.998924 3.165449 8.219762 0.556262 1.139873 -0.744891 -0.035035 -0.009101 0.018804 0.040790 0.006243 -0.008997 0.000419 0.016740 0.032083 -0.016231 -0.000735 0.016967 1.714934 2.133649 0.313055 -0.151256 1.431311 -0.040807 1.579841 -0.000000 6 H 13.382357 2.290524 6.924577 0.123494 1.410140 0.10675539E+02 0.11131339E+03 1.997376 1.852512 -1.298381 2.266926 0.995259 3.542417 9.831656 0.487287 1.205490 -0.728194 -0.010321 -0.005731 0.034660 0.036615 0.005376 -0.019198 -0.008470 0.010654 0.010377 -0.016377 -0.009287 0.025664 2.069280 1.784774 0.128223 0.096192 1.589841 0.078547 2.833224 -0.000001 7 H 15.578895 3.194741 3.646671 0.132513 1.304306 0.95596556E+01 0.96922156E+02 1.903720 1.760857 -1.060242 2.392357 0.997422 3.334859 9.113722 0.496693 1.216290 -0.726890 0.031620 0.008823 -0.022075 0.039560 0.003817 -0.012369 -0.006975 0.018364 0.028440 -0.015854 -0.005468 0.021322 1.963978 2.406033 0.385161 -0.300765 1.637642 -0.106832 1.848258 0.000000 8 H 13.791169 2.549813 2.335508 0.122299 1.121967 0.79746623E+01 0.76677086E+02 1.662111 1.559351 -0.858835 2.478472 0.999275 3.153320 8.183633 0.557117 1.143422 -0.743912 0.000188 0.010129 -0.040060 0.041321 0.009630 -0.005309 -0.006750 0.008587 0.033142 -0.016383 -0.000477 0.016861 1.719470 1.507284 0.090811 0.096249 1.352346 -0.049451 2.298780 0.000001 9 H 16.555357 5.213639 24.860187 0.120364 1.083811 0.76729336E+01 0.73033761E+02 1.618814 1.524920 -0.858975 2.477576 0.999264 3.130603 8.071352 0.566213 1.136485 -0.745393 0.018874 0.009639 0.034257 0.040283 0.011434 0.007936 0.003607 0.010762 0.014767 -0.015183 -0.001407 0.016590 1.668085 1.461730 0.111692 0.139845 1.344725 0.087780 2.197801 0.000000 10 H 17.679322 5.881080 22.983586 0.128112 1.389803 0.10324046E+02 0.10659036E+03 1.968645 1.814292 -1.275614 2.280056 0.995609 3.470866 9.538536 0.496184 1.195627 -0.730792 0.027830 0.016053 0.010374 0.033761 0.004507 0.017844 0.011448 0.007801 0.014728 -0.017286 -0.008059 0.025345 2.050043 2.461232 0.579722 -0.138058 1.850665 -0.086831 1.838232 -0.000001 11 H 14.848163 4.203364 20.691783 0.131729 1.356565 0.10102049E+02 0.10369476E+03 1.942428 1.801899 -1.107697 2.367017 0.996909 3.379064 9.248162 0.495081 1.205265 -0.729596 -0.020616 -0.011541 -0.034382 0.041717 0.010123 0.014180 0.008966 0.013112 0.011201 -0.014120 -0.009906 0.024026 1.995485 1.811938 0.170178 0.258913 1.604351 0.138741 2.570166 -0.000002 12 H 13.698972 3.471023 22.655795 0.129878 1.067366 0.74814221E+01 0.71202150E+02 1.642258 1.536484 -0.835583 2.494724 0.999567 3.150482 8.288174 0.543869 1.183322 -0.733347 -0.038467 -0.020111 -0.003955 0.043587 0.011135 0.006831 0.004388 0.015955 0.006310 -0.014792 -0.002236 0.017027 1.711765 2.072756 0.446693 -0.089875 1.552082 -0.045416 1.510457 0.000000 13 H 8.985551 5.867158 25.794390 0.138205 1.008866 0.70218058E+01 0.65294254E+02 1.536838 1.454758 -0.841699 2.497847 0.999623 2.995456 7.604210 0.582795 1.130222 -0.747297 -0.021483 -0.026290 -0.025612 0.042528 0.003112 0.013431 0.007061 0.007510 -0.006225 -0.013905 -0.003642 0.017547 1.578255 1.435760 0.124882 0.196198 1.809617 0.333144 1.489390 0.000002 14 H 8.064027 7.955652 26.144034 0.120445 1.398023 0.10558447E+02 0.10951608E+03 1.966759 1.827290 -1.287975 2.272544 0.995194 3.507819 9.631388 0.497946 1.185895 -0.733008 -0.032536 -0.000590 -0.020212 0.038308 0.013472 0.018233 0.004059 0.007348 0.001671 -0.019587 -0.006219 0.025806 2.043404 2.426014 -0.416837 0.367658 1.989784 -0.057942 1.714414 0.000001 15 H 6.283384 6.023062 1.073514 0.122239 1.324404 0.98809191E+01 0.10063870E+03 1.894051 1.766639 -1.041599 2.391049 0.997513 3.365289 9.107548 0.507702 1.184484 -0.734425 0.022189 0.021617 0.019409 0.036556 0.006082 0.012215 0.007106 0.015939 -0.006824 -0.012541 -0.007372 0.019913 1.941107 1.864113 0.204182 0.301588 2.181297 0.372045 1.777911 -0.000001 16 H 7.202216 3.928962 0.854987 0.098689 1.244222 0.90276391E+01 0.89739465E+02 1.783316 1.658638 -1.045183 2.363161 0.998001 3.433783 9.128815 0.539184 1.142774 -0.742322 0.029217 0.000584 0.016558 0.033588 0.004330 0.013462 0.009113 0.003761 -0.013859 -0.016064 -0.002409 0.018473 1.875914 2.265197 -0.405727 0.371955 1.780962 -0.101973 1.581584 0.000000 17 H 19.129120 6.144360 8.099160 0.123979 1.135435 0.81419351E+01 0.78650606E+02 1.670885 1.573185 -0.912255 2.455258 0.998924 3.165473 8.219912 0.556248 1.139891 -0.744886 0.023930 0.027158 -0.018803 0.040789 0.010442 -0.003686 -0.008218 0.000133 0.032084 -0.016232 -0.000735 0.016966 1.714974 1.826497 0.468406 -0.104674 1.738548 -0.116572 1.579879 -0.000000 18 H 17.679472 4.932902 6.733366 0.123495 1.410118 0.10675300E+02 0.11131002E+03 1.997337 1.852476 -1.298349 2.266940 0.995260 3.542376 9.831428 0.487299 1.205469 -0.728199 0.009771 0.006624 -0.034661 0.036615 0.007477 -0.016221 -0.013309 0.002343 0.010378 -0.016376 -0.009287 0.025663 2.069238 1.732766 0.154496 0.113497 1.641779 0.050394 2.833169 -0.000001 19 H 15.881369 3.380737 10.011272 0.132512 1.304374 0.95602812E+01 0.96930390E+02 1.903813 1.760935 -1.060269 2.392342 0.997421 3.334940 9.114126 0.496672 1.216319 -0.726883 -0.022141 -0.024237 0.022075 0.039559 0.009657 -0.011806 -0.007891 -0.004736 0.028439 -0.015853 -0.005468 0.021322 1.964077 2.104419 0.537776 -0.231074 1.939467 -0.220213 1.848346 0.000000 20 H 17.263607 4.685081 11.322434 0.122297 1.122011 0.79750658E+01 0.76682190E+02 1.662183 1.559414 -0.858848 2.478464 0.999275 3.153356 8.183880 0.557091 1.143457 -0.743904 -0.009124 0.004404 0.040060 0.041321 0.009167 -0.008419 -0.001692 0.010422 0.033143 -0.016384 -0.000477 0.016861 1.719547 1.457092 0.116230 -0.000696 1.402652 0.108216 2.298898 0.000001 21 H 18.539143 6.433507 16.113641 0.120364 1.083814 0.76729646E+01 0.73034173E+02 1.618821 1.524926 -0.858976 2.477575 0.999264 3.130612 8.071397 0.566210 1.136490 -0.745392 -0.017119 -0.012494 -0.034257 0.040282 0.011112 0.006800 0.005455 0.012040 0.014767 -0.015184 -0.001406 0.016590 1.668093 1.458511 0.113323 0.141439 1.347956 0.085187 2.197811 0.000000 22 H 17.436334 5.731662 17.990242 0.128112 1.389814 0.10324143E+02 0.10659171E+03 1.968664 1.814307 -1.275612 2.280057 0.995609 3.470875 9.538604 0.496178 1.195636 -0.730790 -0.026884 -0.017592 -0.010374 0.033761 0.005813 0.018267 0.010758 0.002637 0.014728 -0.017286 -0.008059 0.025344 2.050064 2.441917 0.589513 -0.139790 1.870025 -0.084023 1.838250 -0.000001 23 H 20.211078 7.501123 20.282045 0.131729 1.356605 0.10102421E+02 0.10369980E+03 1.942492 1.801952 -1.107697 2.367017 0.996909 3.379094 9.248376 0.495064 1.205292 -0.729590 0.019602 0.013190 0.034382 0.041717 0.011281 0.014401 0.008607 0.008534 0.011201 -0.014120 -0.009906 0.024026 1.995552 1.783735 0.184477 0.240660 1.632657 0.168458 2.570263 -0.000002 24 H 21.383187 8.196193 18.318032 0.129878 1.067368 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0.10369493E+03 1.942430 1.801900 -1.107698 2.367016 0.996909 3.379066 9.248169 0.495081 1.205265 -0.729596 0.020616 0.011541 0.034382 0.041717 0.010123 0.014180 0.008966 0.013112 0.011201 -0.014120 -0.009906 0.024026 1.995486 1.811939 0.170178 0.258913 1.604352 0.138742 2.570168 -0.000002 36 H 14.513338 13.877263 4.660090 0.129878 1.067366 0.74814186E+01 0.71202111E+02 1.642258 1.536484 -0.835583 2.494724 0.999567 3.150481 8.288172 0.543869 1.183323 -0.733347 0.038467 0.020111 0.003955 0.043587 0.011135 0.006831 0.004388 0.015955 0.006310 -0.014792 -0.002236 0.017027 1.711765 2.072756 0.446693 -0.089875 1.552082 -0.045416 1.510457 0.000000 37 H 19.226759 11.481128 1.521495 0.138205 1.008867 0.70218156E+01 0.65294372E+02 1.536839 1.454759 -0.841699 2.497846 0.999623 2.995458 7.604218 0.582795 1.130222 -0.747297 0.021483 0.026290 0.025612 0.042528 0.003112 0.013431 0.007061 0.007510 -0.006225 -0.013905 -0.003642 0.017547 1.578257 1.435761 0.124882 0.196198 1.809619 0.333145 1.489391 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1.814305 -1.275612 2.280057 0.995609 3.470874 9.538596 0.496179 1.195635 -0.730790 0.026884 0.017592 0.010374 0.033761 0.005813 0.018267 0.010758 0.002637 0.014728 -0.017286 -0.008059 0.025344 2.050061 2.441914 0.589512 -0.139790 1.870023 -0.084023 1.838248 -0.000001 47 H 8.001232 9.847163 7.033840 0.131729 1.356606 0.10102438E+02 0.10370002E+03 1.942494 1.801954 -1.107698 2.367016 0.996909 3.379096 9.248386 0.495063 1.205293 -0.729590 -0.019602 -0.013190 -0.034382 0.041717 0.011281 0.014401 0.008607 0.008534 0.011201 -0.014120 -0.009906 0.024026 1.995554 1.783737 0.184478 0.240661 1.632659 0.168458 2.570266 -0.000002 48 H 6.829123 9.152093 8.997853 0.129878 1.067368 0.74814407E+01 0.71202382E+02 1.642260 1.536486 -0.835619 2.494706 0.999567 3.150488 8.288197 0.543868 1.183323 -0.733347 -0.035304 -0.025253 -0.003955 0.043586 0.013025 0.006998 0.004115 0.008479 0.006311 -0.014792 -0.002236 0.017027 1.711767 2.017865 0.474450 -0.081087 1.606977 -0.059711 1.510460 0.000000 49 H 6.840516 3.864591 12.136448 0.138205 1.008883 0.70219704E+01 0.65296282E+02 1.536867 1.454784 -0.841708 2.497844 0.999623 2.995483 7.604351 0.582783 1.130237 -0.747293 -0.033155 -0.007308 -0.025612 0.042528 0.004869 0.012362 0.008799 0.000561 -0.006223 -0.013905 -0.003642 0.017547 1.578287 1.834108 -0.076528 0.385842 1.411335 0.024758 1.489417 0.000002 50 H 8.288452 2.099798 12.486091 0.120445 1.398034 0.10558558E+02 0.10951771E+03 1.966786 1.827313 -1.287972 2.272547 0.995194 3.507827 9.631485 0.497936 1.185913 -0.733004 -0.015208 -0.028770 -0.020212 0.038308 0.010944 0.011849 0.014439 0.017345 0.001670 -0.019587 -0.006218 0.025805 2.043434 1.742920 -0.071418 0.114200 2.672946 0.354252 1.714435 0.000001 51 H 10.660364 4.395971 14.731457 0.122241 1.324352 0.98804378E+01 0.10063235E+03 1.893978 1.766577 -1.041547 2.391078 0.997514 3.365252 9.107317 0.507720 1.184460 -0.734431 0.029304 0.010047 0.019409 0.036556 0.010025 0.011854 0.007694 0.000350 -0.006823 -0.012541 -0.007373 0.019914 1.941030 2.281055 -0.006696 0.468072 1.764191 0.101247 1.777845 -0.000001 52 H 9.206211 6.160892 14.512930 0.098689 1.244211 0.90275322E+01 0.89738000E+02 1.783293 1.658618 -1.045170 2.363167 0.998001 3.433770 9.128715 0.539193 1.142760 -0.742326 0.013705 0.025811 0.016558 0.033588 0.004081 0.014207 0.007902 0.004745 -0.013860 -0.016064 -0.002408 0.018473 1.875890 1.552779 -0.045495 0.076842 2.493326 0.377941 1.581566 0.000000 53 C 11.452405 1.427753 3.001743 0.587895 26.876187 0.26389154E+03 0.55344844E+04 8.344801 5.758001 -0.118852 2.006194 0.999707 22.834472 64.186256 0.619876 0.471139 -1.020976 -0.020669 -0.041848 -0.025403 0.053139 -0.037604 -0.055961 0.024930 -0.179151 -0.084620 -0.114100 -0.006383 0.120482 11.367752 15.419140 4.494887 5.353390 6.666294 1.954761 12.017823 0.000001 54 C 12.664937 1.748616 3.792264 -0.010745 39.297251 0.42106118E+03 0.97400525E+04 10.083713 6.810819 0.018888 2.019066 0.999101 26.767527 74.313724 0.640922 0.413128 -1.075096 0.047355 0.002244 0.008612 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12.609565 7.349087 0.308057 2.088518 0.999753 28.594099 77.571898 0.659438 0.384949 -1.109155 -0.139228 -0.087152 -0.226166 0.279519 -0.057403 -0.168033 -0.113601 -0.049950 -0.437305 -0.285057 0.135310 0.149747 20.857122 22.394204 9.135612 -16.526229 12.904076 -9.954807 27.273085 -0.000002 142 N 17.637026 15.191580 13.517266 -0.177378 61.046016 0.47853785E+03 0.11299830E+05 12.970267 7.017152 0.317096 2.099145 0.999754 28.018812 75.718274 0.672224 0.385866 -1.106146 0.237630 0.103010 0.083519 0.272129 -0.129188 -0.105854 -0.034123 -0.302562 0.355363 -0.288509 0.137891 0.150618 22.619246 19.120268 -18.745406 0.431621 41.021159 -0.209772 7.716311 0.000000 143 N 12.551244 13.935094 21.163801 -0.186079 55.148305 0.51678997E+03 0.12422557E+05 12.180784 7.292582 0.291641 2.085467 0.999694 28.485227 77.313394 0.660282 0.385904 -1.107669 0.194050 0.112165 -0.156564 0.273402 -0.122898 0.162524 0.105113 -0.141109 0.057112 -0.277396 0.128441 0.148955 19.278814 19.617793 7.390915 14.844647 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8.204391 6.643230 0.473605 2.180323 0.998399 28.165130 73.079269 0.750080 0.350610 -1.144746 0.069491 -0.050737 0.047561 0.098312 0.014209 -0.041873 0.016168 -0.038915 -0.210464 -0.090073 0.030838 0.059235 9.866100 14.712298 4.131662 1.108010 7.215809 0.583292 7.670191 0.000001 150 O 11.608259 1.675709 1.734286 -0.678733 36.045505 0.55211154E+03 0.13345735E+05 8.595428 7.157122 0.434393 2.147067 0.998366 29.624576 77.794716 0.728298 0.347922 -1.149262 0.116281 -0.042689 0.016318 0.124940 -0.006382 -0.036214 0.000935 -0.099485 0.221468 -0.094787 0.013096 0.081690 10.241714 9.214610 1.535696 3.398039 6.440396 0.754044 15.070135 0.000002 151 O 14.856672 4.120684 26.358190 -0.653222 40.463876 0.60333437E+03 0.14936792E+05 9.419187 7.629050 0.223341 2.094947 0.997458 29.213572 78.077647 0.683900 0.361755 -1.136148 0.037859 -0.031067 -0.075463 0.089962 -0.057243 0.048412 0.011513 -0.027315 -0.014000 -0.083418 0.014564 0.068855 11.364641 7.581046 0.355111 0.376450 6.769709 -0.733378 19.743167 0.000001 152 O 13.270231 3.274551 24.966992 -0.669888 41.853514 0.63646733E+03 0.15962440E+05 9.646845 7.837237 0.188243 2.081111 0.997054 29.499001 79.244909 0.674842 0.361894 -1.136512 0.040435 0.076945 -0.044589 0.097691 -0.035499 0.039180 0.009218 -0.006152 -0.191805 -0.082213 0.011336 0.070876 11.768718 16.647301 4.824580 -3.323240 9.048657 -1.798549 9.610195 0.000001 153 O 7.238337 1.495549 0.078943 -0.740010 53.052037 0.76958892E+03 0.20300547E+05 11.343338 8.672556 0.017387 1.984404 0.998590 31.870018 88.669110 0.633564 0.366494 -1.129529 -0.094923 0.034921 -0.043579 0.110132 0.020622 -0.068795 -0.064570 0.096695 0.168342 -0.103148 -0.026188 0.129336 14.918053 19.571001 -8.097802 4.577833 14.681389 -3.144365 10.501770 0.000001 154 O 10.465591 4.012266 26.054984 -0.589118 35.104698 0.52370620E+03 0.12474351E+05 8.488904 7.031949 0.486653 2.203241 0.997565 27.660328 71.752531 0.726241 0.354075 -1.145951 -0.049899 0.050031 -0.004884 0.070830 0.074261 -0.003379 0.025482 0.028722 0.134261 -0.101296 0.036931 0.064365 9.976298 7.972747 1.163841 2.084868 13.443440 4.000144 8.512707 0.000002 155 O 20.192496 6.997979 10.214502 -0.616590 33.478771 0.47202161E+03 0.10993482E+05 8.204334 6.643189 0.473635 2.180334 0.998399 28.165050 73.078905 0.750084 0.350609 -1.144747 0.013918 -0.084909 -0.047561 0.098312 -0.007254 -0.004467 -0.044663 0.045948 -0.210464 -0.090073 0.030838 0.059234 9.866022 12.069747 5.467781 1.020488 9.858185 0.725557 7.670133 0.000001 156 O 19.028689 6.238672 11.923657 -0.678736 36.046034 0.55212109E+03 0.13346030E+05 8.595531 7.157200 0.434383 2.147063 0.998366 29.624704 77.795350 0.728291 0.347923 -1.149260 -0.014375 -0.123032 -0.016317 0.124939 -0.043843 -0.015510 -0.032740 0.048687 0.221474 -0.094786 0.013093 0.081693 10.241848 8.242236 2.027490 2.206321 7.412990 2.692203 15.070319 0.000002 157 O 20.281021 7.456220 14.615637 -0.653225 40.463911 0.60333502E+03 0.14936808E+05 9.419184 7.629045 0.223324 2.094941 0.997458 29.213602 78.077675 0.683902 0.361754 -1.136149 0.010642 -0.047807 0.075463 0.089964 -0.044928 0.032119 0.038011 -0.076016 -0.013994 -0.083418 0.014563 0.068856 11.364641 7.220914 0.537211 -0.484594 7.129838 0.666878 19.743172 0.000001 158 O 21.751986 8.490144 16.006835 -0.669885 41.853488 0.63646650E+03 0.15962415E+05 9.646846 7.837234 0.188245 2.081112 0.997054 29.498973 79.244838 0.674841 0.361894 -1.136511 -0.086910 -0.001364 0.044588 0.097690 -0.023521 0.025905 0.030804 -0.053531 -0.191807 -0.082212 0.011336 0.070876 11.768726 14.481570 5.919707 -3.104638 11.214410 -2.154080 9.610198 0.000001 159 O 21.161376 10.057091 13.579000 -0.740007 53.051863 0.76958484E+03 0.20300414E+05 11.343319 8.672536 0.017366 1.984398 0.998590 31.869947 88.668871 0.633564 0.366494 -1.129529 0.011671 0.100467 0.043576 0.110131 0.051161 -0.088662 -0.032257 -0.024101 0.168352 -0.103145 -0.026188 0.129334 14.918044 9.155169 -2.830985 -0.740298 25.097205 5.504143 10.501757 0.000001 160 O 22.359235 11.325894 14.918844 -0.589119 35.104751 0.52370741E+03 0.12474387E+05 8.488912 7.031957 0.486619 2.203230 0.997564 27.660339 71.752568 0.726241 0.354075 -1.145951 -0.022132 0.067106 0.004887 0.070830 0.055585 0.021215 -0.014512 0.102593 0.134265 -0.101296 0.036930 0.064366 9.976310 13.266836 -1.513147 4.510513 8.149391 0.055480 8.512704 0.000002 161 O 17.806821 16.368524 23.872445 -0.616595 33.479064 0.47202624E+03 0.10993620E+05 8.204393 6.643232 0.473604 2.180323 0.998399 28.165130 73.079275 0.750080 0.350610 -1.144746 -0.069491 0.050737 -0.047561 0.098312 0.014209 -0.041873 0.016168 -0.038915 -0.210464 -0.090073 0.030838 0.059235 9.866102 14.712301 4.131663 1.108011 7.215811 0.583292 7.670193 0.000001 162 O 16.604051 15.672577 25.581599 -0.678733 36.045506 0.55211156E+03 0.13345736E+05 8.595429 7.157122 0.434392 2.147067 0.998366 29.624575 77.794715 0.728298 0.347922 -1.149262 -0.116281 0.042689 -0.016318 0.124940 -0.006382 -0.036214 0.000935 -0.099485 0.221468 -0.094787 0.013096 0.081690 10.241714 9.214610 1.535696 3.398039 6.440396 0.754044 15.070135 0.000001 163 O 13.355638 13.227602 0.957695 -0.653222 40.463872 0.60333431E+03 0.14936789E+05 9.419186 7.629049 0.223341 2.094947 0.997458 29.213571 78.077643 0.683900 0.361755 -1.136148 -0.037859 0.031067 0.075463 0.089962 -0.057243 0.048412 0.011513 -0.027315 -0.014000 -0.083418 0.014564 0.068855 11.364640 7.581046 0.355111 0.376450 6.769709 -0.733378 19.743166 0.000001 164 O 14.942079 14.073735 2.348893 -0.669888 41.853517 0.63646739E+03 0.15962442E+05 9.646846 7.837238 0.188243 2.081111 0.997054 29.499001 79.244913 0.674841 0.361894 -1.136512 -0.040435 -0.076945 0.044589 0.097691 -0.035499 0.039180 0.009218 -0.006152 -0.191805 -0.082213 0.011336 0.070876 11.768719 16.647302 4.824581 -3.323241 9.048658 -1.798549 9.610196 0.000001 165 O 20.973973 15.852737 27.236942 -0.740010 53.052034 0.76958890E+03 0.20300546E+05 11.343338 8.672556 0.017387 1.984404 0.998590 31.870018 88.669109 0.633564 0.366494 -1.129529 0.094923 -0.034921 0.043579 0.110132 0.020622 -0.068795 -0.064570 0.096695 0.168342 -0.103148 -0.026188 0.129336 14.918052 19.571000 -8.097802 4.577832 14.681387 -3.144365 10.501770 0.000001 166 O 17.746719 13.336020 1.260901 -0.589118 35.104700 0.52370623E+03 0.12474352E+05 8.488905 7.031950 0.486653 2.203241 0.997565 27.660328 71.752532 0.726241 0.354075 -1.145951 0.049899 -0.050031 0.004884 0.070830 0.074261 -0.003379 0.025482 0.028722 0.134261 -0.101296 0.036931 0.064365 9.976299 7.972748 1.163841 2.084868 13.443441 4.000144 8.512707 0.000002 167 O 8.019814 10.350307 17.101383 -0.616590 33.478774 0.47202166E+03 0.10993483E+05 8.204334 6.643190 0.473635 2.180334 0.998399 28.165050 73.078907 0.750084 0.350609 -1.144747 -0.013918 0.084909 0.047561 0.098312 -0.007254 -0.004467 -0.044663 0.045948 -0.210465 -0.090073 0.030838 0.059234 9.866022 12.069748 5.467781 1.020488 9.858186 0.725557 7.670133 0.000001 168 O 9.183621 11.109614 15.392228 -0.678736 36.046042 0.55212123E+03 0.13346034E+05 8.595532 7.157201 0.434382 2.147062 0.998366 29.624705 77.795358 0.728291 0.347923 -1.149260 0.014375 0.123032 0.016317 0.124939 -0.043843 -0.015510 -0.032740 0.048687 0.221474 -0.094786 0.013093 0.081693 10.241850 8.242238 2.027491 2.206322 7.412991 2.692203 15.070322 0.000002 169 O 7.931289 9.892066 12.700248 -0.653225 40.463916 0.60333509E+03 0.14936811E+05 9.419185 7.629046 0.223324 2.094940 0.997458 29.213603 78.077680 0.683902 0.361754 -1.136149 -0.010642 0.047807 -0.075463 0.089964 -0.044928 0.032119 0.038011 -0.076016 -0.013994 -0.083418 0.014563 0.068856 11.364643 7.220915 0.537211 -0.484594 7.129838 0.666879 19.743175 0.000001 170 O 6.460324 8.858142 11.309050 -0.669885 41.853486 0.63646646E+03 0.15962413E+05 9.646845 7.837233 0.188245 2.081112 0.997054 29.498973 79.244836 0.674841 0.361894 -1.136511 0.086910 0.001364 -0.044588 0.097690 -0.023521 0.025905 0.030804 -0.053531 -0.191807 -0.082212 0.011336 0.070876 11.768725 14.481568 5.919706 -3.104637 11.214409 -2.154080 9.610197 0.000001 171 O 7.050934 7.291195 13.736885 -0.740007 53.051860 0.76958482E+03 0.20300413E+05 11.343318 8.672535 0.017366 1.984398 0.998590 31.869947 88.668869 0.633564 0.366494 -1.129529 -0.011671 -0.100467 -0.043576 0.110131 0.051161 -0.088662 -0.032257 -0.024101 0.168352 -0.103145 -0.026188 0.129334 14.918042 9.155169 -2.830984 -0.740298 25.097202 5.504142 10.501756 0.000001 172 O 5.853075 6.022392 12.397041 -0.589119 35.104755 0.52370747E+03 0.12474389E+05 8.488913 7.031958 0.486619 2.203230 0.997564 27.660340 71.752572 0.726241 0.354075 -1.145951 0.022132 -0.067106 -0.004887 0.070830 0.055585 0.021215 -0.014512 0.102593 0.134265 -0.101296 0.036930 0.064366 9.976312 13.266838 -1.513148 4.510514 8.149392 0.055480 8.512705 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000004 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= 1034744 The rms potential error without charges in kcal/mol is= 4.74055 The rms potential error with partial charges in kcal/mol is= 1.31322 The RRMSE value at monopole order= 0.27702 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.30789 The RRMSE value at monopole order with cloud penetration is= 0.27589 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60428 The RRMSE value at dipole order= 0.12747 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58888 The RRMSE value at dipole order with cloud penetration= 0.12422 ****************************************************** 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.