192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.192900 0.000000 0.000000 }, { 0.000000 12.347500 0.000000 }, { 0.000000 -4.394537 28.334642 }] Mg 1.939394 0.383197 24.364392 1.406628 Mg 5.123550 3.168582 23.628541 1.413792 Mg 3.243702 2.743750 4.011619 1.305841 Mg 7.535844 -0.801253 18.137571 1.406628 Mg 10.720000 8.760863 18.873422 1.413792 Mg 8.840152 1.232732 10.155702 1.305841 Mg 9.253506 7.569766 3.970250 1.406628 Mg 6.069350 4.784381 4.706101 1.413792 Mg 7.949198 5.209213 24.323023 1.305841 Mg 3.657056 8.754216 10.197071 1.406628 Mg 0.472900 -0.807900 9.461220 1.413792 Mg 2.352748 6.720231 18.178940 1.305841 H 5.775536 0.953321 20.284770 0.101114 H 2.172542 -0.808661 20.786293 0.126533 H 4.843168 -2.179538 18.097336 0.097573 H 3.845880 -0.433506 27.920956 0.124243 H 7.270908 1.136682 26.498557 0.095440 H 7.218301 4.067267 1.799250 0.097557 H 10.813461 4.112349 25.042157 0.107329 H 2.244176 4.968917 22.106688 0.136579 H 9.760209 6.647446 22.222860 0.100710 H 0.179086 -1.371376 22.217193 0.101114 H 7.768992 0.390606 21.715670 0.126533 H 10.439618 1.761482 24.404627 0.097573 H 9.442330 0.015450 14.581007 0.124243 H 1.674458 -1.554737 16.003406 0.095440 H 1.621851 -0.090785 12.368071 0.097557 H 5.217011 7.817095 17.459806 0.107329 H 7.840626 6.960528 20.395275 0.136579 H 4.163759 5.281999 20.279103 0.100710 H 5.417364 6.999642 8.049872 0.101114 H 9.020358 8.761624 7.548349 0.126533 H 6.349732 10.132501 10.237306 0.097573 H 7.347020 8.386469 0.413686 0.124243 H 3.921992 6.816281 1.836085 0.095440 H 3.974599 3.885696 26.535392 0.097557 H 0.379439 3.840614 3.292485 0.107329 H 8.948724 2.984046 6.227954 0.136579 H 1.432691 1.305517 6.111782 0.100710 H 11.013814 9.324339 6.117449 0.101114 H 3.423908 7.562357 6.618972 0.126533 H 0.753282 6.191481 3.930015 0.097573 H 1.750570 7.937513 13.753635 0.124243 H 9.518442 9.507700 12.331236 0.095439 H 9.571049 8.043748 15.966571 0.097557 H 5.975889 0.135868 10.874836 0.107329 H 3.352274 0.992435 7.939367 0.136579 H 7.029141 2.670964 8.055539 0.100710 C 5.156569 0.272318 20.050159 0.081034 C 3.924231 0.231707 20.710073 -0.063718 C 3.018725 -0.756989 20.357590 -0.068593 C 3.362459 -1.673204 19.368995 -0.045396 C 4.610356 -1.554610 18.773117 0.084481 C 3.630977 1.168494 21.854226 0.663527 C 2.063523 3.423934 24.293272 0.662749 C 4.752505 0.838809 25.717088 0.682933 C 4.640576 3.415113 2.071262 0.609879 C 5.414006 3.950888 0.893675 -0.067757 C 4.756983 -0.188913 28.030895 -0.075502 C 5.445346 0.426007 26.995830 -0.089526 C 6.795210 0.707102 27.198423 0.062390 C 6.766108 4.256626 0.984345 0.069458 C 2.445201 -2.810264 19.015378 0.629406 C 0.621094 6.552774 20.600135 0.645261 C 0.421748 5.886677 21.938097 -0.069337 C 11.027133 4.591597 24.251337 0.082486 C 1.081458 4.397948 23.686344 -0.064419 C 1.390494 5.067924 22.510456 -0.065308 C 10.401562 6.055595 22.598860 0.075784 C 10.753019 -0.690373 22.451804 0.081034 C 9.520681 -0.649762 21.791890 -0.063718 C 8.615175 0.338933 22.144373 -0.068593 C 8.958909 1.255149 23.132968 -0.045396 C 10.206806 1.136555 23.728846 0.084481 C 9.227427 -1.586549 20.647737 0.663527 C 7.659973 8.505511 18.208691 0.662749 C 10.348955 -1.256864 16.784875 0.682933 C 10.237026 0.561369 12.096059 0.609879 C 11.010456 0.025593 13.273646 -0.067757 C 10.353433 -0.229142 14.471068 -0.075502 C 11.041796 -0.844063 15.506133 -0.089526 C 1.198760 -1.125157 15.303540 0.062390 C 1.169658 -0.280145 13.182976 0.069458 C 8.041651 2.392209 23.486585 0.629406 C 6.217544 5.376671 21.901828 0.645261 C 6.018198 6.042767 20.563866 -0.069337 C 5.430683 7.337848 18.250626 0.082486 C 6.677908 7.531497 18.815619 -0.064419 C 6.986944 6.861521 19.991507 -0.065308 C 4.805112 5.873850 19.903103 0.075784 C 6.036331 7.680645 8.284483 0.081034 C 7.268669 7.721256 7.624569 -0.063718 C 8.174175 8.709952 7.977052 -0.068593 C 7.830441 9.626167 8.965647 -0.045396 C 6.582544 9.507573 9.561525 0.084481 C 7.561923 6.784469 6.480416 0.663527 C 9.129377 4.529029 4.041370 0.662749 C 6.440395 7.114154 2.617554 0.682933 C 6.552324 4.537850 26.263380 0.609879 C 5.778894 4.002075 27.440967 -0.067757 C 6.435917 8.141876 0.303747 -0.075502 C 5.747554 7.526956 1.338812 -0.089526 C 4.397690 7.245861 1.136219 0.062390 C 4.426792 3.696337 27.350297 0.069458 C 8.747699 10.763227 9.319264 0.629406 C 10.571806 1.400189 7.734507 0.645261 C 10.771152 2.066286 6.396545 -0.069337 C 0.165767 3.361366 4.083305 0.082486 C 10.111442 3.555015 4.648298 -0.064419 C 9.802406 2.885039 5.824186 -0.065308 C 0.791338 1.897368 5.735782 0.075784 C 0.439881 8.643336 5.882838 0.081034 C 1.672219 8.602725 6.542752 -0.063718 C 2.577725 7.614030 6.190269 -0.068593 C 2.233991 6.697814 5.201674 -0.045396 C 0.986094 6.816408 4.605796 0.084481 C 1.965473 9.539512 7.686905 0.663527 C 3.532927 -0.552548 10.125951 0.662749 C 0.843945 9.209827 11.549767 0.682933 C 0.955874 7.391594 16.238583 0.609879 C 0.182444 7.927370 15.060996 -0.067757 C 0.839467 8.182105 13.863574 -0.075502 C 0.151104 8.797026 12.828509 -0.089526 C 9.994140 9.078120 13.031102 0.062390 C 10.023242 8.233108 15.151666 0.069458 C 3.151249 5.560754 4.848057 0.629406 C 4.975356 2.576292 6.432814 0.645261 C 5.174702 1.910196 7.770776 -0.069337 C 5.762217 0.615115 10.084016 0.082486 C 4.514992 0.421466 9.519023 -0.064419 C 4.205956 1.091442 8.343135 -0.065308 C 6.387788 2.079113 8.431539 0.075784 N 5.505116 -0.609719 19.097549 -0.361949 N 10.097451 5.423427 23.738763 -0.334097 N 7.463314 4.802905 -0.014167 -0.275480 N 11.101566 0.191664 23.404414 -0.361949 N 4.501001 6.506018 18.763200 -0.334097 N 1.866864 -0.826424 14.181488 -0.275480 N 5.687784 8.562682 9.237093 -0.361948 N 1.095449 2.529536 4.595879 -0.334097 N 3.729586 7.544595 0.014167 -0.275480 N 0.091334 7.761299 4.930228 -0.361949 N 6.691899 1.446945 9.571442 -0.334097 N 9.326036 8.779387 14.153154 -0.275480 O 3.268439 3.744474 24.209685 -0.633476 O 1.592190 2.390138 24.831064 -0.680897 O 5.332186 1.698465 25.024306 -0.648503 O 3.660190 0.277782 25.470010 -0.712349 O 4.414592 2.115260 22.025651 -0.610625 O 2.625966 0.891129 22.548708 -0.715734 O 5.172351 3.410818 3.231849 -0.697475 O 3.474164 2.980334 1.897854 -0.610275 O 2.898401 8.684407 18.206424 -0.651611 O 1.335313 -2.850525 19.572721 -0.628836 O 1.756502 6.419345 20.068010 -0.675918 O 10.834839 7.152377 20.126380 -0.615943 O 8.864889 8.184971 18.292278 -0.633476 O 7.188640 9.539306 17.670899 -0.680897 O 10.928636 -2.116521 17.477657 -0.648503 O 9.256640 -0.695837 17.031953 -0.712349 O 10.011042 -2.533316 20.476312 -0.610625 O 8.222416 -1.309184 19.953255 -0.715734 O 10.768801 0.565664 10.935472 -0.697475 O 9.070614 0.996147 12.269467 -0.610275 O 8.494851 3.245037 24.295539 -0.651611 O 6.931763 2.432470 22.929242 -0.628836 O 7.352952 5.510099 22.433953 -0.675918 O 5.238389 4.777067 22.375583 -0.615943 O 7.924461 4.208489 4.124957 -0.633476 O 9.600710 5.562825 3.503578 -0.680897 O 5.860714 6.254498 3.310336 -0.648503 O 7.532710 7.675181 2.864632 -0.712349 O 6.778308 5.837703 6.308991 -0.610625 O 8.566934 7.061834 5.785934 -0.715734 O 6.020549 4.542145 25.102793 -0.697475 O 7.718736 4.972629 26.436788 -0.610275 O 8.294499 -0.731444 10.128218 -0.651611 O 9.857587 10.803488 8.761921 -0.628836 O 9.436398 1.533618 8.266632 -0.675918 O 0.358061 0.800586 8.208262 -0.615943 O 2.328011 -0.232008 10.042364 -0.633476 O 4.004260 -1.586343 10.663743 -0.680897 O 0.264264 10.069484 10.856985 -0.648503 O 1.936260 8.648800 11.302689 -0.712349 O 1.181858 10.486279 7.858330 -0.610625 O 2.970484 9.262147 8.381387 -0.715734 O 0.424099 7.387299 17.399170 -0.697475 O 2.122286 6.956816 16.065175 -0.610275 O 2.698049 4.707926 4.039103 -0.651611 O 4.261137 5.520493 5.405400 -0.628836 O 3.839948 2.442864 5.900689 -0.675918 O 5.954511 3.175896 5.959059 -0.615943 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 Mg 1.939394 0.383197 24.364392 1.406628 33.102517 0.53615243E+03 0.13321802E+05 11.640688 10.065452 -1.066899 1.771171 0.997878 19.445700 58.018610 0.347874 0.708614 -0.929059 -0.001684 -0.098035 0.081109 0.127249 -0.036013 -0.101044 -0.038339 -0.248979 0.134571 -0.198117 0.075696 0.122421 13.234132 17.107860 1.062157 4.527976 9.573340 0.262669 13.021197 -0.000002 2 Mg 5.123550 3.168582 23.628541 1.413792 24.808657 0.32963596E+03 0.74055347E+04 10.081163 8.189764 -1.136046 1.748963 0.999391 19.719270 59.889984 0.357310 0.763026 -0.893203 0.005479 0.012759 0.004016 0.014455 -0.029690 0.013150 0.016611 -0.022553 0.057866 -0.047590 0.017638 0.029953 12.236696 13.287603 0.162056 0.164381 11.092235 -1.320081 12.330249 0.000000 3 Mg 3.243702 2.743750 4.011619 1.305841 37.553791 0.64718473E+03 0.16869884E+05 12.502007 10.875016 -0.873924 1.787670 0.998519 21.833901 66.911645 0.342894 0.685272 -0.936065 0.028459 -0.079629 -0.015159 0.085909 -0.061679 0.000402 0.009154 -0.228803 -0.128803 -0.108608 -0.043224 0.151832 14.475152 15.421482 1.537282 -4.511769 11.796136 -2.496737 16.207839 0.000001 4 Mg 7.535844 -0.801253 18.137571 1.406628 33.102513 0.53615239E+03 0.13321801E+05 11.640687 10.065452 -1.066899 1.771171 0.997878 19.445699 58.018607 0.347874 0.708614 -0.929059 -0.001684 0.098035 -0.081109 0.127249 0.036013 0.101044 -0.038339 -0.248979 0.134571 -0.198117 0.075696 0.122421 13.234131 17.107858 -1.062156 -4.527975 9.573339 0.262669 13.021197 -0.000002 5 Mg 10.720000 8.760863 18.873422 1.413792 24.808655 0.32963596E+03 0.74055345E+04 10.081162 8.189764 -1.136046 1.748963 0.999391 19.719270 59.889984 0.357310 0.763026 -0.893203 0.005479 -0.012759 -0.004016 0.014455 0.029690 -0.013150 0.016611 -0.022553 0.057866 -0.047590 0.017638 0.029953 12.236694 13.287603 -0.162054 -0.164381 11.092232 -1.320080 12.330249 0.000000 6 Mg 8.840152 1.232732 10.155702 1.305841 37.553787 0.64718469E+03 0.16869882E+05 12.502006 10.875016 -0.873924 1.787670 0.998519 21.833900 66.911641 0.342894 0.685272 -0.936065 0.028459 0.079628 0.015159 0.085909 0.061679 -0.000402 0.009154 -0.228803 -0.128803 -0.108608 -0.043224 0.151832 14.475151 15.421481 -1.537280 4.511768 11.796136 -2.496737 16.207835 0.000001 7 Mg 9.253506 7.569766 3.970250 1.406628 33.102518 0.53615244E+03 0.13321803E+05 11.640688 10.065453 -1.066899 1.771171 0.997878 19.445699 58.018609 0.347874 0.708614 -0.929059 0.001684 0.098035 -0.081109 0.127249 -0.036013 -0.101044 -0.038339 -0.248979 0.134571 -0.198117 0.075696 0.122421 13.234133 17.107862 1.062157 4.527977 9.573340 0.262669 13.021198 -0.000002 8 Mg 6.069350 4.784381 4.706101 1.413792 24.808657 0.32963596E+03 0.74055346E+04 10.081163 8.189764 -1.136046 1.748963 0.999391 19.719270 59.889986 0.357310 0.763026 -0.893203 -0.005479 -0.012759 -0.004016 0.014455 -0.029690 0.013150 0.016611 -0.022553 0.057866 -0.047590 0.017638 0.029953 12.236696 13.287604 0.162056 0.164381 11.092235 -1.320081 12.330249 0.000000 9 Mg 7.949198 5.209213 24.323023 1.305841 37.553787 0.64718466E+03 0.16869881E+05 12.502007 10.875016 -0.873924 1.787670 0.998519 21.833899 66.911638 0.342894 0.685272 -0.936065 -0.028459 0.079629 0.015159 0.085909 -0.061679 0.000402 0.009154 -0.228803 -0.128803 -0.108608 -0.043224 0.151832 14.475152 15.421481 1.537282 -4.511768 11.796136 -2.496737 16.207838 0.000001 10 Mg 3.657056 8.754216 10.197071 1.406628 33.102517 0.53615245E+03 0.13321803E+05 11.640688 10.065453 -1.066899 1.771171 0.997878 19.445700 58.018611 0.347874 0.708614 -0.929059 0.001684 -0.098035 0.081109 0.127249 0.036013 0.101044 -0.038339 -0.248979 0.134571 -0.198117 0.075696 0.122421 13.234132 17.107859 -1.062156 -4.527975 9.573339 0.262669 13.021199 -0.000002 11 Mg 0.472900 -0.807900 9.461220 1.413792 24.808655 0.32963595E+03 0.74055346E+04 10.081162 8.189764 -1.136046 1.748963 0.999391 19.719270 59.889985 0.357310 0.763026 -0.893203 -0.005479 0.012759 0.004016 0.014455 0.029690 -0.013150 0.016611 -0.022553 0.057866 -0.047590 0.017638 0.029953 12.236695 13.287603 -0.162054 -0.164381 11.092232 -1.320080 12.330249 0.000000 12 Mg 2.352748 6.720231 18.178940 1.305841 37.553791 0.64718476E+03 0.16869885E+05 12.502007 10.875016 -0.873925 1.787670 0.998519 21.833901 66.911646 0.342894 0.685272 -0.936065 -0.028459 -0.079629 -0.015159 0.085909 0.061679 -0.000402 0.009154 -0.228803 -0.128803 -0.108608 -0.043224 0.151832 14.475152 15.421482 -1.537281 4.511769 11.796137 -2.496737 16.207838 0.000001 13 H 5.775536 0.953321 20.284770 0.101114 1.378466 0.10160776E+02 0.10490787E+03 1.975879 1.811589 -1.199340 2.305914 0.994788 3.616866 10.071157 0.489780 1.211222 -0.725509 0.030255 0.037759 0.015740 0.050881 0.014528 -0.001505 0.001466 0.000423 -0.026161 -0.011667 -0.007223 0.018890 2.059477 2.212946 0.530771 0.211951 2.253418 0.370105 1.712067 0.000000 14 H 2.172542 -0.808661 20.786293 0.126533 1.071665 0.78377606E+01 0.76642369E+02 1.723281 1.629579 -1.313612 2.259348 0.994737 3.595010 10.083322 0.492991 1.270545 -0.709368 -0.036759 -0.000831 0.013403 0.039135 -0.003285 -0.005573 -0.004909 0.012990 -0.019810 -0.012004 0.000276 0.011728 1.760487 2.215987 0.088626 -0.344780 1.475101 0.151945 1.590372 0.000000 15 H 4.843168 -2.179538 18.097336 0.097573 1.336754 0.99272513E+01 0.10245944E+03 1.957902 1.803979 -1.362497 2.212942 0.994688 3.816019 10.814529 0.482745 1.229320 -0.718896 0.005385 -0.032191 -0.036217 0.048754 0.000535 -0.001699 0.009624 -0.008449 0.044488 -0.011992 -0.007070 0.019062 2.034588 1.914860 -0.220137 -0.217334 2.190610 0.565814 1.998294 -0.000000 16 H 3.845880 -0.433506 27.920956 0.124243 1.285960 0.10280234E+02 0.10687812E+03 1.918781 1.851185 -1.248240 2.292768 0.995139 3.608650 10.215584 0.471295 1.250051 -0.716938 -0.038465 -0.010469 -0.002566 0.039947 0.004073 0.000690 0.001551 0.015619 -0.023386 -0.008368 -0.004391 0.012758 1.911491 2.259265 0.266099 0.132301 1.605421 -0.064560 1.869787 -0.000001 17 H 7.270908 1.136682 26.498557 0.095440 1.168795 0.84615681E+01 0.84747209E+02 1.876099 1.731533 -1.005690 2.397183 0.996840 3.699000 10.665726 0.460245 1.328746 -0.698113 0.025483 0.024812 -0.031989 0.047837 0.010683 -0.007617 -0.005674 0.010512 0.003548 -0.012560 -0.004429 0.016990 1.967388 1.820104 0.217212 -0.485591 1.645639 -0.449806 2.436420 -0.000000 18 H 7.218301 4.067267 1.799250 0.097557 1.337263 0.96039476E+01 0.99491928E+02 2.066719 1.853416 -1.255451 2.277436 0.993928 3.888147 11.480621 0.440799 1.341304 -0.695010 0.025064 -0.009194 0.038022 0.046459 -0.001529 0.007653 -0.007639 0.011183 -0.017021 -0.013235 0.000038 0.013197 2.225277 2.025866 -0.130038 0.702687 1.611817 -0.274874 3.038148 -0.000001 19 H 10.813461 4.112349 25.042157 0.107329 1.365677 0.10274293E+02 0.10651889E+03 1.988499 1.842988 -1.100871 2.361454 0.996364 3.538834 9.917954 0.476549 1.239722 -0.720328 -0.011979 -0.026420 0.042829 0.051728 -0.002127 -0.006427 -0.012530 0.003496 0.041086 -0.016225 -0.004099 0.020324 2.055389 1.908732 0.148569 -0.253619 1.930747 -0.462441 2.326688 -0.000001 20 H 2.244176 4.968917 22.106688 0.136579 1.034565 0.74220453E+01 0.72005062E+02 1.727254 1.620205 -1.286543 2.287359 0.994263 3.557317 10.125276 0.476013 1.326317 -0.697795 0.037962 -0.002441 -0.015238 0.040979 -0.002260 -0.007959 0.003392 0.006415 -0.017800 -0.010317 -0.000910 0.011226 1.782690 2.286455 -0.147857 -0.301781 1.473932 -0.123513 1.587682 0.000001 21 H 9.760209 6.647446 22.222860 0.100710 1.336112 0.97121583E+01 0.99653696E+02 1.963165 1.789408 -1.293828 2.257698 0.994885 3.720989 10.501163 0.482830 1.236329 -0.718151 -0.030764 0.030721 -0.022036 0.048742 -0.014040 0.002082 -0.003380 -0.004376 -0.019610 -0.011037 -0.007065 0.018102 2.064199 2.283216 -0.478486 0.271459 2.101486 -0.444254 1.807894 0.000001 22 H 0.179086 -1.371376 22.217193 0.101114 1.378466 0.10160776E+02 0.10490786E+03 1.975879 1.811589 -1.199340 2.305914 0.994788 3.616866 10.071156 0.489780 1.211221 -0.725509 0.030255 -0.037759 -0.015740 0.050881 -0.014528 0.001505 0.001466 0.000423 -0.026161 -0.011667 -0.007223 0.018890 2.059477 2.212946 -0.530771 -0.211951 2.253418 0.370105 1.712066 0.000000 23 H 7.768992 0.390606 21.715670 0.126533 1.071665 0.78377622E+01 0.76642388E+02 1.723281 1.629579 -1.313612 2.259348 0.994737 3.595010 10.083322 0.492991 1.270545 -0.709368 -0.036759 0.000831 -0.013403 0.039135 0.003285 0.005573 -0.004909 0.012990 -0.019810 -0.012004 0.000276 0.011728 1.760487 2.215987 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0.78377611E+01 0.76642374E+02 1.723281 1.629579 -1.313612 2.259348 0.994737 3.595010 10.083321 0.492991 1.270544 -0.709368 0.036759 0.000831 -0.013403 0.039135 -0.003285 -0.005573 -0.004909 0.012990 -0.019810 -0.012004 0.000276 0.011728 1.760486 2.215986 0.088626 -0.344780 1.475101 0.151945 1.590372 0.000000 33 H 6.349732 10.132501 10.237306 0.097573 1.336754 0.99272478E+01 0.10245940E+03 1.957902 1.803979 -1.362497 2.212942 0.994688 3.816018 10.814527 0.482745 1.229321 -0.718896 -0.005385 0.032191 0.036217 0.048754 0.000535 -0.001699 0.009624 -0.008449 0.044488 -0.011992 -0.007070 0.019062 2.034588 1.914860 -0.220137 -0.217334 2.190610 0.565814 1.998294 -0.000000 34 H 7.347020 8.386469 0.413686 0.124243 1.285960 0.10280230E+02 0.10687808E+03 1.918782 1.851185 -1.248240 2.292768 0.995139 3.608649 10.215584 0.471294 1.250052 -0.716937 0.038465 0.010469 0.002566 0.039947 0.004073 0.000690 0.001551 0.015619 -0.023386 -0.008368 -0.004391 0.012758 1.911491 2.259265 0.266099 0.132301 1.605421 -0.064560 1.869787 -0.000001 35 H 3.921992 6.816281 1.836085 0.095440 1.168795 0.84615670E+01 0.84747200E+02 1.876099 1.731533 -1.005690 2.397183 0.996840 3.699000 10.665728 0.460245 1.328747 -0.698113 -0.025483 -0.024812 0.031989 0.047836 0.010683 -0.007617 -0.005674 0.010512 0.003548 -0.012560 -0.004429 0.016990 1.967388 1.820105 0.217212 -0.485591 1.645639 -0.449806 2.436420 -0.000000 36 H 3.974599 3.885696 26.535392 0.097557 1.337263 0.96039453E+01 0.99491909E+02 2.066719 1.853416 -1.255451 2.277436 0.993928 3.888147 11.480625 0.440799 1.341305 -0.695009 -0.025064 0.009194 -0.038022 0.046459 -0.001529 0.007653 -0.007639 0.011183 -0.017021 -0.013235 0.000038 0.013197 2.225278 2.025867 -0.130038 0.702688 1.611817 -0.274874 3.038149 -0.000001 37 H 0.379439 3.840614 3.292485 0.107329 1.365677 0.10274293E+02 0.10651889E+03 1.988500 1.842988 -1.100871 2.361454 0.996364 3.538834 9.917955 0.476548 1.239722 -0.720328 0.011979 0.026420 -0.042829 0.051728 -0.002127 -0.006427 -0.012530 0.003496 0.041086 -0.016225 -0.004099 0.020324 2.055389 1.908732 0.148569 -0.253619 1.930747 -0.462441 2.326689 -0.000001 38 H 8.948724 2.984046 6.227954 0.136579 1.034564 0.74220410E+01 0.72005014E+02 1.727254 1.620205 -1.286543 2.287359 0.994263 3.557316 10.125275 0.476013 1.326318 -0.697795 -0.037962 0.002441 0.015238 0.040979 -0.002260 -0.007959 0.003392 0.006415 -0.017800 -0.010317 -0.000910 0.011226 1.782690 2.286455 -0.147857 -0.301781 1.473932 -0.123513 1.587682 0.000001 39 H 1.432691 1.305517 6.111782 0.100710 1.336112 0.97121579E+01 0.99653696E+02 1.963165 1.789408 -1.293828 2.257698 0.994885 3.720989 10.501165 0.482830 1.236330 -0.718151 0.030764 -0.030721 0.022036 0.048742 -0.014040 0.002082 -0.003380 -0.004376 -0.019610 -0.011037 -0.007065 0.018102 2.064199 2.283216 -0.478486 0.271459 2.101487 -0.444254 1.807894 0.000001 40 H 11.013814 9.324339 6.117449 0.101114 1.378466 0.10160774E+02 0.10490784E+03 1.975879 1.811588 -1.199340 2.305914 0.994788 3.616866 10.071156 0.489780 1.211221 -0.725509 -0.030255 0.037759 0.015740 0.050881 -0.014528 0.001505 0.001466 0.000423 -0.026161 -0.011667 -0.007223 0.018890 2.059477 2.212946 -0.530771 -0.211951 2.253418 0.370105 1.712066 0.000000 41 H 3.423908 7.562357 6.618972 0.126533 1.071665 0.78377615E+01 0.76642378E+02 1.723281 1.629579 -1.313611 2.259348 0.994737 3.595010 10.083321 0.492991 1.270544 -0.709368 0.036759 -0.000831 0.013403 0.039135 0.003285 0.005573 -0.004909 0.012990 -0.019810 -0.012004 0.000276 0.011728 1.760486 2.215987 -0.088627 0.344780 1.475101 0.151944 1.590371 0.000000 42 H 0.753282 6.191481 3.930015 0.097573 1.336754 0.99272466E+01 0.10245938E+03 1.957902 1.803978 -1.362497 2.212942 0.994688 3.816019 10.814530 0.482745 1.229320 -0.718896 -0.005385 -0.032191 -0.036217 0.048754 -0.000535 0.001699 0.009624 -0.008449 0.044488 -0.011992 -0.007070 0.019062 2.034588 1.914860 0.220137 0.217334 2.190609 0.565814 1.998294 -0.000000 43 H 1.750570 7.937513 13.753635 0.124243 1.285960 0.10280232E+02 0.10687810E+03 1.918782 1.851185 -1.248240 2.292768 0.995139 3.608650 10.215586 0.471295 1.250051 -0.716937 0.038465 -0.010469 -0.002566 0.039947 -0.004073 -0.000690 0.001551 0.015619 -0.023386 -0.008368 -0.004391 0.012758 1.911491 2.259265 -0.266098 -0.132302 1.605420 -0.064560 1.869787 -0.000001 44 H 9.518442 9.507700 12.331236 0.095439 1.168795 0.84615677E+01 0.84747208E+02 1.876099 1.731534 -1.005690 2.397183 0.996840 3.699000 10.665728 0.460245 1.328747 -0.698113 -0.025483 0.024812 -0.031989 0.047836 -0.010683 0.007617 -0.005674 0.010512 0.003548 -0.012560 -0.004429 0.016990 1.967388 1.820105 -0.217212 0.485591 1.645639 -0.449806 2.436421 -0.000000 45 H 9.571049 8.043748 15.966571 0.097557 1.337263 0.96039481E+01 0.99491940E+02 2.066719 1.853416 -1.255451 2.277436 0.993928 3.888147 11.480623 0.440799 1.341304 -0.695010 -0.025064 -0.009194 0.038022 0.046459 0.001529 -0.007653 -0.007639 0.011183 -0.017021 -0.013235 0.000038 0.013197 2.225277 2.025866 0.130039 -0.702687 1.611817 -0.274874 3.038148 -0.000001 46 H 5.975889 0.135868 10.874836 0.107329 1.365676 0.10274288E+02 0.10651884E+03 1.988499 1.842988 -1.100871 2.361454 0.996364 3.538834 9.917955 0.476548 1.239722 -0.720328 0.011979 -0.026420 0.042829 0.051728 0.002127 0.006427 -0.012530 0.003496 0.041086 -0.016225 -0.004099 0.020324 2.055389 1.908732 -0.148569 0.253619 1.930746 -0.462441 2.326689 -0.000001 47 H 3.352274 0.992435 7.939367 0.136579 1.034564 0.74220408E+01 0.72005012E+02 1.727254 1.620205 -1.286543 2.287359 0.994263 3.557316 10.125275 0.476013 1.326318 -0.697795 -0.037962 -0.002441 -0.015238 0.040979 0.002260 0.007959 0.003392 0.006415 -0.017800 -0.010317 -0.000910 0.011226 1.782690 2.286454 0.147857 0.301781 1.473932 -0.123513 1.587682 0.000001 48 H 7.029141 2.670964 8.055539 0.100710 1.336112 0.97121581E+01 0.99653697E+02 1.963165 1.789408 -1.293828 2.257698 0.994885 3.720989 10.501164 0.482830 1.236330 -0.718151 0.030764 0.030721 -0.022036 0.048742 0.014040 -0.002082 -0.003380 -0.004376 -0.019610 -0.011037 -0.007065 0.018102 2.064199 2.283216 0.478486 -0.271459 2.101486 -0.444254 1.807894 0.000001 49 C 5.156569 0.272318 20.050159 0.081034 28.665980 0.34733435E+03 0.77394237E+04 8.206986 6.269186 -0.035820 1.990943 0.999582 26.699945 75.337908 0.647798 0.424332 -1.056569 -0.004105 -0.052404 -0.022393 0.057136 -0.001797 0.065297 -0.034344 -0.071752 -0.005458 -0.088984 0.016254 0.072730 9.376365 10.146184 0.480262 -1.888166 9.576092 4.177133 8.406819 -0.000000 50 C 3.924231 0.231707 20.710073 -0.063718 38.703851 0.43581900E+03 0.10134546E+05 9.808364 6.848918 0.141400 2.049964 0.999317 27.028788 74.415813 0.652588 0.403617 -1.085012 -0.004625 -0.030453 -0.026829 0.040848 -0.004711 0.008634 -0.019963 0.011132 -0.036373 -0.027223 0.004630 0.022593 12.364891 11.165228 1.459864 -1.568287 13.464096 7.457781 12.465349 0.000000 51 C 3.018725 -0.756989 20.357590 -0.068593 34.259358 0.42215488E+03 0.98682062E+04 9.268374 6.928746 -0.079730 1.953402 0.999427 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0.16561620E+05 9.733902 7.939817 -0.019360 2.003815 0.996439 30.305891 82.352864 0.669932 0.361254 -1.134599 -0.045046 -0.011457 -0.069481 0.083594 0.069519 -0.040898 -0.001112 -0.056114 0.025126 -0.090739 0.011144 0.079595 11.469918 9.157510 -1.100783 -1.362576 6.956009 -0.540186 18.296234 0.000000 188 O 2.122286 6.956816 16.065175 -0.610275 28.013445 0.42964578E+03 0.97501546E+04 7.118826 6.241622 0.783866 2.291499 0.998836 27.475774 69.812634 0.793760 0.340029 -1.156368 -0.010267 0.053137 -0.060722 0.081340 0.020735 -0.002002 0.024665 0.030454 -0.269909 -0.095088 0.023798 0.071290 7.602241 9.197283 -2.307837 1.191803 5.786549 -0.232005 7.822891 -0.000005 189 O 2.698049 4.707926 4.039103 -0.651611 38.871439 0.63696740E+03 0.15992262E+05 9.119123 7.852906 0.038535 2.045762 0.995649 29.133663 78.532449 0.671952 0.363057 -1.134596 0.000070 0.060837 -0.014337 0.062503 0.064155 -0.012429 0.006586 -0.010041 0.184713 -0.096308 0.033131 0.063177 10.048003 9.017189 0.937785 -0.166487 13.018564 3.416454 8.108257 -0.000000 190 O 4.261137 5.520493 5.405400 -0.628836 40.647686 0.60332179E+03 0.14940712E+05 9.445911 7.647446 0.131619 2.076057 0.996591 28.784091 77.013240 0.680407 0.363509 -1.134448 -0.047163 0.015969 0.021697 0.054316 0.036721 0.016620 -0.075779 0.053474 0.096562 -0.103843 0.024150 0.079694 11.004242 18.240393 -2.026277 1.304222 7.602901 0.426724 7.169431 0.000000 191 O 3.839948 2.442864 5.900689 -0.675918 38.853221 0.56881637E+03 0.13835528E+05 8.963746 7.271750 0.351952 2.144335 0.997069 28.685493 75.264192 0.722346 0.348608 -1.150094 0.022102 0.022986 0.078050 0.084313 -0.024274 0.016868 0.054961 0.031574 -0.117200 -0.083134 0.031324 0.051810 10.112419 13.324062 -0.249981 4.363909 6.771358 -2.246170 10.241838 0.000002 192 O 5.954511 3.175896 5.959059 -0.615943 42.571377 0.56583328E+03 0.13788187E+05 9.776380 7.396559 0.106835 2.078786 0.995781 28.282052 75.040597 0.693242 0.362579 -1.135275 0.002175 -0.049932 0.023722 0.055323 0.003731 -0.056522 0.067042 -0.029850 -0.098197 -0.100407 0.016021 0.084386 12.025506 11.897509 4.551298 -3.046475 13.194006 -5.988773 10.985002 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000029 The total net atomic charge of the unit cell is 0.000012 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= 337502 The rms potential error without charges in kcal/mol is= 6.88627 The rms potential error with partial charges in kcal/mol is= 2.12640 The RRMSE value at monopole order= 0.30879 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.11606 The RRMSE value at monopole order with cloud penetration is= 0.30729 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85753 The RRMSE value at dipole order= 0.12453 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84346 The RRMSE value at dipole order with cloud penetration= 0.12248 ****************************************************** 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.