184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.452200 0.000000 0.000000 }, { 0.000000 15.932700 0.000000 }, { 0.000000 0.000000 15.932700 }] Cu 7.767184 8.215697 0.033618 0.350590 Cu 1.541084 7.717003 -0.033618 0.350598 Cu 10.880234 7.932732 0.249347 0.350596 Cu 4.654134 7.999968 15.683353 0.350592 Cu 7.798066 15.683353 7.999968 0.350598 Cu 1.571966 0.249347 7.932732 0.350589 Cu 4.685016 0.033618 8.215697 0.350594 Cu 10.911116 -0.033618 7.717003 0.350593 H 3.080674 9.605825 13.205022 0.133887 H 3.060751 10.036008 14.699509 0.129518 H 9.457446 11.455611 11.519342 0.081084 H 9.346621 10.348289 14.978331 0.128653 H 9.461182 9.710981 13.566694 0.135021 H 1.783155 11.495443 13.362755 0.120986 H 2.962378 12.201262 14.076540 0.099645 H 10.639160 11.611752 13.442419 0.117755 H 9.466162 12.397234 14.078134 0.094718 H 9.306774 6.326875 2.727678 0.133888 H 9.286851 5.896692 1.233191 0.129518 H 3.231346 4.477089 4.413358 0.081084 H 3.120521 5.584411 0.954369 0.128653 H 3.235082 6.221719 2.366006 0.135021 H 8.009255 4.437257 2.569945 0.120986 H 9.188478 3.731438 1.856160 0.099645 H 4.413060 4.320948 2.490281 0.117755 H 3.240062 3.535466 1.854566 0.094717 H 6.193724 10.694028 1.639475 0.133887 H 6.173801 9.199541 2.069658 0.129518 H 0.118296 12.379708 3.489261 0.081085 H 0.007471 8.920719 2.381939 0.128653 H 0.122032 10.332356 1.744631 0.135021 H 4.896205 10.536295 3.529093 0.120986 H 6.075428 9.822510 4.234912 0.099646 H 1.300010 10.456631 3.645402 0.117755 H 0.127012 9.820916 4.430884 0.094718 H -0.032376 5.238672 14.293225 0.133887 H 12.399901 6.733159 13.863042 0.129518 H 6.344396 3.552992 12.443439 0.081085 H 6.233571 7.011981 13.550761 0.128653 H 6.348132 5.600344 14.188069 0.135021 H 11.122305 5.396405 12.403607 0.120986 H 12.301528 6.110190 11.697788 0.099646 H 7.526110 5.476069 12.287298 0.117755 H 6.353112 6.111784 11.501816 0.094718 H 0.032376 14.293225 5.238672 0.133887 H 0.052299 13.863042 6.733159 0.129518 H 6.107804 12.443439 3.552992 0.081085 H 6.218629 13.550761 7.011981 0.128653 H 6.104068 14.188069 5.600344 0.135020 H 1.329895 12.403607 5.396405 0.120986 H 0.150672 11.697788 6.110190 0.099645 H 4.926090 12.287298 5.476069 0.117755 H 6.099088 11.501816 6.111784 0.094718 H 6.258476 1.639475 10.694028 0.133887 H 6.278399 2.069658 9.199541 0.129518 H 12.333904 3.489261 12.379708 0.081085 H -0.007471 2.381939 8.920719 0.128653 H 12.330168 1.744631 10.332356 0.135020 H 7.555995 3.529093 10.536295 0.120986 H 6.376772 4.234912 9.822510 0.099645 H 11.152190 3.645402 10.456631 0.117755 H 12.325188 4.430884 9.820916 0.094718 H 9.371526 13.205022 9.605825 0.133887 H 9.391449 14.699509 10.036008 0.129518 H 2.994754 11.519342 11.455611 0.081086 H 3.105579 14.978331 10.348289 0.128653 H 2.991018 13.566694 9.710981 0.135020 H 10.669045 13.362755 11.495443 0.120986 H 9.489822 14.076540 12.201262 0.099646 H 1.813040 13.442419 11.611752 0.117755 H 2.986038 14.078134 12.397234 0.094718 H 3.145426 2.727678 6.326875 0.133887 H 3.165349 1.233191 5.896692 0.129518 H 9.220854 4.413358 4.477089 0.081086 H 9.331679 0.954369 5.584411 0.128653 H 9.217118 2.366006 6.221719 0.135020 H 4.442945 2.569945 4.437257 0.120986 H 3.263722 1.856160 3.731438 0.099646 H 8.039140 2.490281 4.320948 0.117755 H 9.212138 1.854566 3.535466 0.094718 C 7.565957 10.439105 13.934739 0.220608 C 6.922178 11.318590 13.026576 -0.048195 C 7.656858 12.166210 12.147090 0.035165 C 5.523796 11.313810 12.983557 -0.051104 C 4.848887 10.340322 13.827990 0.236266 C 3.373301 10.276592 13.824804 -0.277149 C 9.178517 12.134344 12.137531 -0.007653 C 9.095087 10.450258 14.057421 -0.270655 C 2.739484 11.562360 13.396214 -0.198009 C 9.682831 11.689822 13.464725 -0.194249 C 1.339857 5.493595 1.997961 0.220607 C 0.696078 4.614110 2.906124 -0.048195 C 1.430758 3.766490 3.785610 0.035165 C 11.749896 4.618890 2.949143 -0.051104 C 11.074987 5.592378 2.104710 0.236266 C 9.599401 5.656108 2.107896 -0.277150 C 2.952417 3.798356 3.795169 -0.007653 C 2.868987 5.482442 1.875279 -0.270656 C 8.965584 4.370340 2.536486 -0.198009 C 3.456731 4.242878 2.467975 -0.194249 C 10.679007 9.964311 2.472755 0.220607 C 10.035228 10.872474 3.352240 -0.048195 C 10.769908 11.751960 4.199860 0.035165 C 8.636846 10.915493 3.347460 -0.051104 C 7.961937 10.071060 2.373972 0.236267 C 6.486351 10.074246 2.310241 -0.277150 C 12.291567 11.761519 4.167994 -0.007654 C 12.208137 9.841629 2.483908 -0.270656 C 5.852534 10.502836 3.596010 -0.198009 C 0.343681 10.434325 3.723472 -0.194249 C 4.452907 5.968389 13.459945 0.220607 C 3.809128 5.060226 12.580460 -0.048194 C 4.543808 4.180740 11.732840 0.035165 C 2.410746 5.017207 12.585240 -0.051105 C 1.735837 5.861640 13.558728 0.236266 C 0.260251 5.858454 13.622459 -0.277150 C 6.065467 4.171181 11.764706 -0.007654 C 5.982037 6.091071 13.448792 -0.270655 C 12.078634 5.429864 12.336690 -0.198009 C 6.569781 5.498375 12.209228 -0.194249 C 7.999293 13.459945 5.968389 0.220607 C 8.643072 12.580460 5.060226 -0.048197 C 7.908392 11.732840 4.180740 0.035172 C 10.041454 12.585240 5.017207 -0.051096 C 10.716363 13.558728 5.861640 0.236266 C 12.191949 13.622459 5.858454 -0.277150 C 6.386733 11.764706 4.171181 -0.007654 C 6.470163 13.448792 6.091071 -0.270655 C 0.373566 12.336690 5.429864 -0.198009 C 5.882419 12.209228 5.498375 -0.194249 C 1.773193 2.472755 9.964311 0.220609 C 2.416972 3.352240 10.872474 -0.048197 C 1.682292 4.199860 11.751960 0.035173 C 3.815354 3.347460 10.915493 -0.051095 C 4.490263 2.373972 10.071060 0.236265 C 5.965849 2.310241 10.074246 -0.277150 C 0.160633 4.167994 11.761519 -0.007654 C 0.244063 2.483908 9.841629 -0.270655 C 6.599666 3.596010 10.502836 -0.198009 C 12.108519 3.723472 10.434325 -0.194249 C 4.886243 13.934739 10.439105 0.220608 C 5.530022 13.026576 11.318590 -0.048196 C 4.795342 12.147090 12.166210 0.035173 C 6.928404 12.983557 11.313810 -0.051096 C 7.603313 13.827990 10.340322 0.236265 C 9.078899 13.824804 10.276592 -0.277150 C 3.273683 12.137531 12.134344 -0.007654 C 3.357113 14.057421 10.450258 -0.270655 C 9.712716 13.396214 11.562360 -0.198009 C 2.769369 13.464725 11.689822 -0.194249 C 11.112343 1.997961 5.493595 0.220607 C 11.756122 2.906124 4.614110 -0.048197 C 11.021442 3.785610 3.766490 0.035172 C 0.702304 2.949143 4.618890 -0.051096 C 1.377213 2.104710 5.592378 0.236267 C 2.852799 2.107896 5.656108 -0.277149 C 9.499783 3.795169 3.798356 -0.007654 C 9.583213 1.875279 5.482442 -0.270655 C 3.486616 2.536486 4.370340 -0.198009 C 8.995469 2.467975 4.242878 -0.194249 N 6.897274 9.562807 14.672423 -0.171971 N 5.510098 9.522975 14.616659 -0.170506 N 0.671174 6.369893 1.260277 -0.171972 N 11.736198 6.409725 1.316041 -0.170507 N 10.010324 9.226627 1.596457 -0.171972 N 8.623148 9.282391 1.556625 -0.170506 N 3.784224 6.706073 14.336243 -0.171971 N 2.397048 6.650309 14.376075 -0.170508 N 8.667976 14.336243 6.706073 -0.171973 N 10.055151 14.376075 6.650309 -0.170506 N 2.441876 1.596457 9.226627 -0.171971 N 3.829051 1.556625 9.282391 -0.170506 N 5.554926 14.672423 9.562807 -0.171971 N 6.942101 14.616659 9.522975 -0.170508 N 11.781026 1.260277 6.369893 -0.171971 N 0.716001 1.316041 6.409725 -0.170506 Cl 9.316736 6.968007 14.693614 -0.494415 Cl 3.090636 8.964693 1.239086 -0.494416 Cl -0.022414 9.205436 14.934357 -0.494417 Cl 6.203686 6.727264 0.998343 -0.494414 Cl 6.248514 0.998343 6.727264 -0.494415 Cl 0.022414 14.934357 9.205436 -0.494412 Cl 3.135464 14.693614 6.968007 -0.494414 Cl 9.361564 1.239086 8.964693 -0.494414 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 Cu 7.767184 8.215697 0.033618 0.350590 104.975319 0.21234554E+04 0.69961814E+05 20.080438 16.697938 0.612739 1.983994 0.997215 54.269697 152.306858 0.377550 0.492395 -1.082587 -0.001034 -0.081979 -0.010524 0.082658 0.003328 -0.038253 0.005565 0.010056 -0.050025 -0.043643 0.004198 0.039446 25.039508 27.517877 -0.323567 7.784137 22.075221 0.016639 25.525427 -0.000006 2 Cu 1.541084 7.717003 -0.033618 0.350598 104.975108 0.21234494E+04 0.69961561E+05 20.080396 16.697901 0.612766 1.984001 0.997215 54.269635 152.306572 0.377551 0.492394 -1.082587 -0.001035 0.081983 0.010524 0.082663 -0.003328 0.038248 0.005565 0.010047 -0.050012 -0.043638 0.004200 0.039438 25.039458 27.517797 0.323572 -7.784125 22.075187 0.016632 25.525392 -0.000017 3 Cu 10.880234 7.932732 0.249347 0.350596 104.975155 0.21234505E+04 0.69961611E+05 20.080408 16.697911 0.612759 1.983999 0.997215 54.269648 152.306642 0.377550 0.492395 -1.082587 -0.001034 0.010524 -0.081982 0.082661 0.038249 0.003328 -0.005565 0.030032 0.009934 -0.043639 0.004200 0.039440 25.039474 27.517819 -7.784131 -0.323567 25.525407 -0.016637 22.075197 -0.000013 4 Cu 4.654134 7.999968 15.683353 0.350592 104.975155 0.21234513E+04 0.69961647E+05 20.080419 16.697923 0.612740 1.983994 0.997215 54.269635 152.306658 0.377550 0.492395 -1.082587 -0.001035 -0.010524 0.081980 0.082659 -0.038252 -0.003328 -0.005565 0.030037 0.009930 -0.043642 0.004198 0.039444 25.039484 27.517847 7.784130 0.323570 25.525404 -0.016635 22.075200 -0.000000 5 Cu 7.798066 15.683353 7.999968 0.350598 104.975218 0.21234522E+04 0.69961664E+05 20.080388 16.697895 0.612772 1.984003 0.997215 54.269674 152.306609 0.377552 0.492393 -1.082588 0.001035 0.081983 -0.010524 0.082663 0.003328 0.038249 -0.005565 0.010046 -0.050013 -0.043639 0.004200 0.039438 25.039450 27.517793 -0.323571 -7.784127 22.075176 -0.016627 25.525382 -0.000002 6 Cu 1.571966 0.249347 7.932732 0.350589 104.975171 0.21234517E+04 0.69961676E+05 20.080439 16.697939 0.612730 1.983991 0.997215 54.269634 152.306739 0.377549 0.492396 -1.082586 0.001035 -0.081979 0.010524 0.082658 -0.003328 -0.038253 -0.005564 0.010057 -0.050026 -0.043643 0.004197 0.039446 25.039511 27.517890 0.323566 7.784141 22.075218 -0.016634 25.525424 -0.000018 7 Cu 4.685016 0.033618 8.215697 0.350594 104.975074 0.21234494E+04 0.69961567E+05 20.080407 16.697913 0.612744 1.983996 0.997215 54.269604 152.306546 0.377550 0.492395 -1.082587 0.001035 -0.010524 -0.081981 0.082660 0.038251 -0.003328 0.005564 0.030036 0.009931 -0.043641 0.004198 0.039442 25.039469 27.517834 -7.784127 0.323572 25.525385 0.016628 22.075187 -0.000010 8 Cu 10.911116 -0.033618 7.717003 0.350593 104.975215 0.21234522E+04 0.69961688E+05 20.080430 16.697929 0.612752 1.983997 0.997215 54.269668 152.306777 0.377550 0.492395 -1.082587 0.001035 0.010524 0.081981 0.082661 -0.038249 0.003328 0.005565 0.030032 0.009934 -0.043639 0.004200 0.039440 25.039503 27.517865 7.784143 -0.323567 25.525427 0.016633 22.075217 -0.000021 9 H 3.080674 9.605825 13.205022 0.133887 1.100973 0.87735557E+01 0.87800414E+02 1.757755 1.728303 -0.731483 2.536710 0.998818 3.388615 9.457041 0.479391 1.276720 -0.712110 -0.015648 -0.012800 -0.020257 0.028619 0.000637 0.005989 0.009181 -0.003746 0.003075 -0.010167 -0.001797 0.011964 1.776943 1.593309 0.237849 0.140724 2.086549 0.233431 1.650971 -0.000004 10 H 3.060751 10.036008 14.699509 0.129518 1.211412 0.92261154E+01 0.95808335E+02 2.011034 1.867404 -1.612278 2.105777 0.991031 4.244278 13.067783 0.416133 1.417389 -0.677012 -0.011898 0.004379 0.025221 0.028228 -0.003121 -0.001945 0.002706 0.004281 0.007302 -0.005335 -0.000253 0.005587 2.130129 1.895882 0.185783 -0.431204 1.904885 -0.529172 2.589619 -0.000001 11 H 9.457446 11.455611 11.519342 0.081084 1.178323 0.97993106E+01 0.99033041E+02 1.713731 1.726055 -0.564400 2.584157 0.999851 3.366601 8.907786 0.531590 1.140105 -0.745721 0.023469 -0.021387 -0.018967 0.036986 -0.005497 -0.005102 -0.002277 -0.003883 0.004048 -0.009336 0.003578 0.005758 1.691456 1.544316 -0.150204 -0.135860 1.771212 0.115568 1.758841 -0.000011 12 H 9.346621 10.348289 14.978331 0.128653 1.181641 0.87956167E+01 0.89710621E+02 1.947217 1.801749 -1.382955 2.220807 0.992352 3.951540 11.822441 0.433885 1.384056 -0.685171 0.011970 0.005740 0.026791 0.029899 0.004341 0.002517 0.008824 0.000584 0.027408 -0.010550 -0.003795 0.014344 2.077509 1.730036 -0.081810 0.365238 1.630666 -0.366547 2.871824 -0.000001 13 H 9.461182 9.710981 13.566694 0.135021 1.228716 0.10145292E+02 0.10618845E+03 1.946572 1.900464 -1.202054 2.315896 0.993683 3.711500 10.893773 0.438336 1.335015 -0.698200 0.019255 -0.015157 -0.019440 0.031280 -0.000532 -0.005968 0.006398 0.002199 0.013699 -0.008108 -0.002607 0.010716 1.973855 1.856332 -0.352849 -0.135532 2.295689 0.170135 1.769544 -0.000003 14 H 1.783155 11.495443 13.362755 0.120986 1.070896 0.77992358E+01 0.75446437E+02 1.684065 1.595890 -0.707187 2.539996 0.999621 3.319316 8.974990 0.517052 1.224574 -0.722817 -0.025665 -0.005822 -0.002658 0.026451 -0.002656 0.003928 -0.004301 0.004910 -0.001122 -0.005751 -0.001848 0.007599 1.734514 2.414777 0.094339 -0.043436 1.415449 -0.107113 1.373315 -0.000006 15 H 2.962378 12.201262 14.076540 0.099645 1.228547 0.10330262E+02 0.10641261E+03 1.806804 1.808797 -0.711601 2.523865 0.999510 3.445428 9.383370 0.500639 1.187680 -0.733786 0.013318 0.009432 0.016511 0.023215 0.001765 0.004540 -0.002921 -0.005755 0.016699 -0.008144 0.000326 0.007818 1.783551 1.564767 0.058948 0.049661 1.864626 0.219593 1.921259 -0.000010 16 H 10.639160 11.611752 13.442419 0.117755 1.081268 0.79613932E+01 0.77308217E+02 1.684902 1.604535 -0.724039 2.530244 0.999400 3.332873 8.989185 0.520151 1.212664 -0.725561 0.025510 -0.008486 -0.002238 0.026978 0.001572 -0.003909 -0.003759 0.005526 0.004684 -0.005570 -0.001467 0.007037 1.729748 2.379674 -0.103006 0.037326 1.401864 -0.115677 1.407707 -0.000006 17 H 9.466162 12.397234 14.078134 0.094718 1.185360 0.98161914E+01 0.99358723E+02 1.723626 1.729209 -0.714623 2.516916 0.999474 3.398807 9.033361 0.529736 1.142309 -0.744518 -0.013085 0.010348 0.015653 0.022876 -0.002526 -0.003850 -0.002572 -0.004976 0.025058 -0.008924 -0.000696 0.009620 1.698378 1.475068 -0.065401 -0.048344 1.804334 0.205272 1.815732 -0.000009 18 H 9.306774 6.326875 2.727678 0.133888 1.100971 0.87735457E+01 0.87800294E+02 1.757754 1.728303 -0.731483 2.536711 0.998818 3.388614 9.457039 0.479391 1.276720 -0.712110 -0.015648 0.012800 0.020257 0.028619 -0.000637 -0.005989 0.009181 -0.003746 0.003075 -0.010167 -0.001797 0.011964 1.776942 1.593308 -0.237848 -0.140724 2.086548 0.233431 1.650970 -0.000004 19 H 9.286851 5.896692 1.233191 0.129518 1.211412 0.92261163E+01 0.95808344E+02 2.011034 1.867404 -1.612278 2.105777 0.991031 4.244278 13.067782 0.416134 1.417389 -0.677012 -0.011898 -0.004379 -0.025221 0.028228 0.003121 0.001945 0.002706 0.004281 0.007302 -0.005335 -0.000253 0.005587 2.130128 1.895882 -0.185783 0.431204 1.904885 -0.529171 2.589619 -0.000001 20 H 3.231346 4.477089 4.413358 0.081084 1.178325 0.97993366E+01 0.99033384E+02 1.713735 1.726058 -0.564400 2.584157 0.999851 3.366604 8.907802 0.531589 1.140106 -0.745721 0.023469 0.021387 0.018967 0.036986 0.005497 0.005102 -0.002277 -0.003883 0.004048 -0.009336 0.003578 0.005758 1.691460 1.544319 0.150204 0.135860 1.771216 0.115569 1.758845 -0.000011 21 H 3.120521 5.584411 0.954369 0.128653 1.181641 0.87956178E+01 0.89710640E+02 1.947217 1.801750 -1.382957 2.220806 0.992352 3.951541 11.822447 0.433885 1.384057 -0.685171 0.011970 -0.005740 -0.026791 0.029899 -0.004341 -0.002517 0.008824 0.000584 0.027408 -0.010550 -0.003795 0.014344 2.077509 1.730037 0.081810 -0.365238 1.630667 -0.366547 2.871824 -0.000001 22 H 3.235082 6.221719 2.366006 0.135021 1.228715 0.10145290E+02 0.10618843E+03 1.946572 1.900464 -1.202055 2.315896 0.993683 3.711501 10.893777 0.438336 1.335015 -0.698200 0.019255 0.015157 0.019440 0.031280 0.000532 0.005968 0.006398 0.002199 0.013699 -0.008108 -0.002607 0.010716 1.973855 1.856332 0.352849 0.135532 2.295689 0.170135 1.769544 -0.000003 23 H 8.009255 4.437257 2.569945 0.120986 1.070895 0.77992305E+01 0.75446371E+02 1.684064 1.595889 -0.707187 2.539996 0.999621 3.319315 8.974986 0.517052 1.224574 -0.722817 -0.025665 0.005822 0.002658 0.026451 0.002656 -0.003928 -0.004301 0.004910 -0.001122 -0.005751 -0.001848 0.007599 1.734513 2.414775 -0.094339 0.043436 1.415448 -0.107113 1.373315 -0.000006 24 H 9.188478 3.731438 1.856160 0.099645 1.228545 0.10330245E+02 0.10641238E+03 1.806802 1.808795 -0.711600 2.523866 0.999510 3.445426 9.383360 0.500640 1.187680 -0.733786 0.013318 -0.009432 -0.016511 0.023215 -0.001765 -0.004540 -0.002921 -0.005755 0.016699 -0.008144 0.000326 0.007818 1.783549 1.564765 -0.058947 -0.049661 1.864624 0.219593 1.921257 -0.000010 25 H 4.413060 4.320948 2.490281 0.117755 1.081267 0.79613838E+01 0.77308105E+02 1.684901 1.604534 -0.724037 2.530245 0.999400 3.332871 8.989179 0.520151 1.212664 -0.725561 0.025510 0.008486 0.002238 0.026978 -0.001572 0.003909 -0.003759 0.005527 0.004684 -0.005570 -0.001467 0.007037 1.729748 2.379673 0.103006 -0.037325 1.401863 -0.115677 1.407706 -0.000006 26 H 3.240062 3.535466 1.854566 0.094717 1.185363 0.98162268E+01 0.99359193E+02 1.723631 1.729214 -0.714624 2.516915 0.999474 3.398811 9.033383 0.529735 1.142311 -0.744517 -0.013085 -0.010348 -0.015653 0.022876 0.002526 0.003850 -0.002572 -0.004975 0.025059 -0.008924 -0.000696 0.009620 1.698383 1.475071 0.065401 0.048344 1.804339 0.205273 1.815737 -0.000009 27 H 6.193724 10.694028 1.639475 0.133887 1.100971 0.87735365E+01 0.87800179E+02 1.757754 1.728302 -0.731482 2.536711 0.998818 3.388613 9.457035 0.479391 1.276720 -0.712110 -0.015648 0.020257 -0.012800 0.028619 -0.005989 0.000637 -0.009181 -0.003411 0.004082 -0.010167 -0.001797 0.011964 1.776941 1.593308 -0.140724 0.237848 1.650970 -0.233431 2.086546 -0.000004 28 H 6.173801 9.199541 2.069658 0.129518 1.211411 0.92261070E+01 0.95808214E+02 2.011032 1.867403 -1.612276 2.105778 0.991031 4.244275 13.067766 0.416134 1.417388 -0.677012 -0.011898 -0.025221 0.004379 0.028228 0.001945 -0.003121 -0.002706 -0.001511 -0.010072 -0.005335 -0.000253 0.005587 2.130126 1.895880 0.431203 0.185782 2.589616 0.529170 1.904882 -0.000001 29 H 0.118296 12.379708 3.489261 0.081085 1.178324 0.97993314E+01 0.99033322E+02 1.713734 1.726058 -0.564400 2.584157 0.999851 3.366603 8.907800 0.531589 1.140106 -0.745721 0.023469 0.018967 -0.021387 0.036986 0.005102 -0.005497 0.002277 -0.003965 0.003800 -0.009336 0.003578 0.005758 1.691459 1.544318 0.135860 -0.150204 1.758844 -0.115569 1.771216 -0.000011 30 H 0.007471 8.920719 2.381939 0.128653 1.181643 0.87956377E+01 0.89710889E+02 1.947219 1.801751 -1.382959 2.220805 0.992352 3.951545 11.822460 0.433885 1.384056 -0.685171 0.011970 -0.026791 0.005740 0.029899 -0.002517 0.004341 -0.008824 -0.013412 -0.014580 -0.010550 -0.003795 0.014344 2.077511 1.730038 -0.365238 -0.081810 2.871828 0.366547 1.630668 -0.000001 31 H 0.122032 10.332356 1.744631 0.135021 1.228715 0.10145287E+02 0.10618839E+03 1.946572 1.900464 -1.202055 2.315896 0.993683 3.711501 10.893776 0.438336 1.335015 -0.698200 0.019255 0.019441 -0.015157 0.031280 0.005969 -0.000532 -0.006398 -0.005750 -0.010148 -0.008108 -0.002607 0.010716 1.973855 1.856332 0.135532 -0.352849 1.769544 -0.170135 2.295688 -0.000003 32 H 4.896205 10.536295 3.529093 0.120986 1.070896 0.77992384E+01 0.75446472E+02 1.684066 1.595890 -0.707187 2.539996 0.999621 3.319317 8.974995 0.517052 1.224574 -0.722817 -0.025665 0.002658 -0.005822 0.026451 -0.003928 -0.002656 0.004301 0.003016 -0.006804 -0.005751 -0.001848 0.007599 1.734514 2.414777 0.043437 0.094340 1.373316 0.107113 1.415450 -0.000006 33 H 6.075428 9.822510 4.234912 0.099646 1.228547 0.10330272E+02 0.10641275E+03 1.806805 1.808799 -0.711601 2.523865 0.999510 3.445429 9.383379 0.500639 1.187681 -0.733786 0.013318 -0.016511 0.009432 0.023215 -0.004540 0.001765 0.002921 -0.011227 0.000283 -0.008144 0.000326 0.007818 1.783552 1.564768 -0.049661 0.058948 1.921261 -0.219593 1.864628 -0.000010 34 H 1.300010 10.456631 3.645402 0.117755 1.081268 0.79613921E+01 0.77308204E+02 1.684902 1.604535 -0.724038 2.530244 0.999400 3.332873 8.989185 0.520151 1.212664 -0.725561 0.025510 0.002238 -0.008486 0.026978 0.003909 0.001572 0.003759 0.000421 -0.010632 -0.005570 -0.001467 0.007037 1.729748 2.379674 -0.037326 -0.103006 1.407706 0.115677 1.401864 -0.000006 35 H 0.127012 9.820916 4.430884 0.094718 1.185361 0.98162049E+01 0.99358908E+02 1.723628 1.729212 -0.714624 2.516916 0.999474 3.398808 9.033370 0.529735 1.142310 -0.744518 -0.013085 -0.015653 0.010348 0.022876 0.003850 -0.002526 0.002572 -0.015017 -0.005066 -0.008924 -0.000696 0.009620 1.698380 1.475069 0.048344 -0.065401 1.815734 -0.205272 1.804336 -0.000009 36 H -0.032376 5.238672 14.293225 0.133887 1.100972 0.87735478E+01 0.87800326E+02 1.757755 1.728303 -0.731484 2.536710 0.998818 3.388615 9.457044 0.479390 1.276721 -0.712110 -0.015648 -0.020257 0.012800 0.028619 0.005989 -0.000637 -0.009181 -0.003411 0.004082 -0.010167 -0.001797 0.011964 1.776943 1.593309 0.140724 -0.237849 1.650971 -0.233431 2.086548 -0.000004 37 H 12.399901 6.733159 13.863042 0.129518 1.211413 0.92261274E+01 0.95808494E+02 2.011036 1.867405 -1.612280 2.105776 0.991031 4.244282 13.067799 0.416133 1.417389 -0.677012 -0.011898 0.025221 -0.004379 0.028228 -0.001945 0.003121 -0.002706 -0.001511 -0.010072 -0.005335 -0.000253 0.005587 2.130130 1.895884 -0.431204 -0.185782 2.589621 0.529171 1.904885 -0.000001 38 H 6.344396 3.552992 12.443439 0.081085 1.178322 0.97993040E+01 0.99032962E+02 1.713731 1.726054 -0.564400 2.584157 0.999851 3.366600 8.907784 0.531590 1.140105 -0.745721 0.023469 -0.018967 0.021387 0.036986 -0.005102 0.005497 0.002277 -0.003965 0.003800 -0.009336 0.003578 0.005758 1.691456 1.544315 -0.135860 0.150204 1.758841 -0.115568 1.771212 -0.000010 39 H 6.233571 7.011981 13.550761 0.128653 1.181639 0.87956017E+01 0.89710431E+02 1.947215 1.801748 -1.382953 2.220808 0.992352 3.951537 11.822431 0.433885 1.384057 -0.685171 0.011970 0.026791 -0.005740 0.029899 0.002517 -0.004341 -0.008824 -0.013412 -0.014579 -0.010549 -0.003795 0.014344 2.077507 1.730035 0.365237 0.081810 2.871821 0.366546 1.630665 -0.000002 40 H 6.348132 5.600344 14.188069 0.135021 1.228716 0.10145297E+02 0.10618851E+03 1.946572 1.900464 -1.202054 2.315896 0.993683 3.711501 10.893773 0.438336 1.335014 -0.698201 0.019255 -0.019440 0.015157 0.031280 -0.005968 0.000532 -0.006398 -0.005750 -0.010148 -0.008108 -0.002607 0.010716 1.973855 1.856332 -0.135532 0.352849 1.769544 -0.170135 2.295689 -0.000004 41 H 11.122305 5.396405 12.403607 0.120986 1.070894 0.77992263E+01 0.75446316E+02 1.684064 1.595888 -0.707187 2.539997 0.999621 3.319314 8.974981 0.517053 1.224573 -0.722817 -0.025665 -0.002658 0.005822 0.026451 0.003928 0.002656 0.004301 0.003016 -0.006804 -0.005751 -0.001848 0.007599 1.734512 2.414773 -0.043437 -0.094339 1.373314 0.107113 1.415448 -0.000006 42 H 12.301528 6.110190 11.697788 0.099646 1.228544 0.10330226E+02 0.10641213E+03 1.806799 1.808792 -0.711600 2.523866 0.999510 3.445424 9.383349 0.500641 1.187678 -0.733787 0.013318 0.016511 -0.009432 0.023215 0.004540 -0.001765 0.002921 -0.011227 0.000283 -0.008144 0.000326 0.007818 1.783546 1.564763 0.049661 -0.058947 1.921254 -0.219592 1.864621 -0.000010 43 H 7.526110 5.476069 12.287298 0.117755 1.081267 0.79613891E+01 0.77308164E+02 1.684901 1.604534 -0.724038 2.530244 0.999400 3.332872 8.989180 0.520151 1.212664 -0.725561 0.025510 -0.002238 0.008486 0.026978 -0.003909 -0.001572 0.003759 0.000421 -0.010632 -0.005570 -0.001467 0.007037 1.729747 2.379673 0.037325 0.103006 1.407706 0.115677 1.401863 -0.000006 44 H 6.353112 6.111784 11.501816 0.094718 1.185361 0.98162001E+01 0.99358851E+02 1.723628 1.729212 -0.714623 2.516916 0.999474 3.398807 9.033368 0.529735 1.142310 -0.744518 -0.013085 0.015653 -0.010348 0.022876 -0.003850 0.002526 0.002572 -0.015017 -0.005066 -0.008924 -0.000696 0.009620 1.698380 1.475069 -0.048344 0.065401 1.815734 -0.205272 1.804336 -0.000009 45 H 0.032376 14.293225 5.238672 0.133887 1.100971 0.87735449E+01 0.87800295E+02 1.757755 1.728303 -0.731483 2.536711 0.998818 3.388615 9.457046 0.479390 1.276722 -0.712110 0.015648 0.012800 -0.020257 0.028619 0.000637 -0.005989 -0.009181 -0.003746 0.003075 -0.010167 -0.001797 0.011964 1.776943 1.593309 0.237849 -0.140724 2.086548 -0.233431 1.650971 -0.000004 46 H 0.052299 13.863042 6.733159 0.129518 1.211411 0.92261029E+01 0.95808175E+02 2.011033 1.867403 -1.612277 2.105778 0.991031 4.244276 13.067776 0.416133 1.417389 -0.677012 0.011898 -0.004379 0.025221 0.028228 -0.003121 0.001945 -0.002706 0.004281 0.007302 -0.005334 -0.000253 0.005587 2.130127 1.895881 0.185782 0.431203 1.904883 0.529170 2.589617 -0.000001 47 H 6.107804 12.443439 3.552992 0.081085 1.178323 0.97993211E+01 0.99033189E+02 1.713733 1.726056 -0.564400 2.584157 0.999851 3.366602 8.907795 0.531589 1.140106 -0.745721 -0.023469 0.021387 -0.018967 0.036986 -0.005497 0.005102 0.002277 -0.003883 0.004048 -0.009336 0.003578 0.005758 1.691458 1.544317 -0.150204 0.135860 1.771214 -0.115568 1.758843 -0.000010 48 H 6.218629 13.550761 7.011981 0.128653 1.181643 0.87956324E+01 0.89710821E+02 1.947219 1.801751 -1.382957 2.220806 0.992352 3.951544 11.822456 0.433885 1.384056 -0.685171 -0.011970 -0.005740 0.026791 0.029899 0.004341 -0.002517 -0.008824 0.000584 0.027408 -0.010550 -0.003795 0.014344 2.077511 1.730038 -0.081810 -0.365238 1.630668 0.366547 2.871826 -0.000002 49 H 6.104068 14.188069 5.600344 0.135020 1.228716 0.10145297E+02 0.10618852E+03 1.946573 1.900465 -1.202055 2.315895 0.993683 3.711503 10.893783 0.438336 1.335015 -0.698200 -0.019255 0.015157 -0.019441 0.031280 -0.000532 0.005969 -0.006398 0.002199 0.013699 -0.008108 -0.002607 0.010716 1.973856 1.856333 -0.352849 0.135532 2.295690 -0.170135 1.769545 -0.000004 50 H 1.329895 12.403607 5.396405 0.120986 1.070895 0.77992343E+01 0.75446423E+02 1.684065 1.595890 -0.707187 2.539996 0.999621 3.319316 8.974992 0.517052 1.224574 -0.722817 0.025665 0.005822 -0.002658 0.026451 -0.002656 -0.003928 0.004301 0.004910 -0.001122 -0.005751 -0.001848 0.007599 1.734514 2.414777 0.094339 0.043437 1.415449 0.107113 1.373316 -0.000006 51 H 0.150672 11.697788 6.110190 0.099645 1.228548 0.10330276E+02 0.10641280E+03 1.806805 1.808798 -0.711603 2.523864 0.999510 3.445430 9.383378 0.500639 1.187680 -0.733786 -0.013318 -0.009432 0.016511 0.023215 0.001765 -0.004540 0.002921 -0.005755 0.016699 -0.008144 0.000326 0.007818 1.783552 1.564768 0.058948 -0.049661 1.864627 -0.219593 1.921261 -0.000010 52 H 4.926090 12.287298 5.476069 0.117755 1.081266 0.79613825E+01 0.77308094E+02 1.684902 1.604534 -0.724037 2.530245 0.999400 3.332871 8.989181 0.520150 1.212665 -0.725561 -0.025510 0.008486 -0.002238 0.026978 0.001572 0.003909 0.003759 0.005527 0.004684 -0.005570 -0.001467 0.007037 1.729748 2.379674 -0.103006 -0.037325 1.401864 0.115677 1.407706 -0.000006 53 H 6.099088 11.501816 6.111784 0.094718 1.185364 0.98162310E+01 0.99359256E+02 1.723632 1.729215 -0.714624 2.516916 0.999474 3.398811 9.033387 0.529734 1.142312 -0.744517 0.013085 -0.010348 0.015653 0.022876 -0.002526 0.003849 0.002572 -0.004975 0.025059 -0.008924 -0.000696 0.009620 1.698384 1.475072 -0.065401 0.048344 1.804340 -0.205273 1.815738 -0.000009 54 H 6.258476 1.639475 10.694028 0.133887 1.100972 0.87735536E+01 0.87800396E+02 1.757756 1.728304 -0.731484 2.536710 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0.128653 1.181639 0.87955988E+01 0.89710400E+02 1.947216 1.801748 -1.382953 2.220808 0.992352 3.951537 11.822433 0.433885 1.384057 -0.685171 -0.011970 0.005740 -0.026791 0.029899 -0.004341 0.002517 -0.008824 0.000584 0.027408 -0.010549 -0.003795 0.014344 2.077507 1.730035 0.081810 0.365237 1.630665 0.366546 2.871822 -0.000001 58 H 12.330168 1.744631 10.332356 0.135020 1.228717 0.10145308E+02 0.10618866E+03 1.946574 1.900466 -1.202056 2.315895 0.993683 3.711503 10.893785 0.438336 1.335015 -0.698200 -0.019255 -0.015157 0.019440 0.031280 0.000532 -0.005968 -0.006398 0.002199 0.013699 -0.008108 -0.002607 0.010716 1.973857 1.856334 0.352850 -0.135532 2.295692 -0.170136 1.769546 -0.000003 59 H 7.555995 3.529093 10.536295 0.120986 1.070896 0.77992384E+01 0.75446474E+02 1.684066 1.595890 -0.707187 2.539996 0.999621 3.319317 8.974996 0.517052 1.224574 -0.722817 0.025665 -0.005822 0.002658 0.026451 0.002656 0.003928 0.004301 0.004910 -0.001122 -0.005751 -0.001848 0.007599 1.734514 2.414778 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10.860944 0.000000 174 N 6.942101 14.616659 9.522975 -0.170508 40.426349 0.50612099E+03 0.12127200E+05 9.717327 7.197475 0.189426 2.076202 0.999591 27.677092 75.494576 0.665982 0.383829 -1.106933 -0.122871 -0.053656 0.066893 0.149836 -0.018698 0.021118 0.047268 0.090556 -0.101858 -0.083917 0.016211 0.067706 11.919655 14.673461 -2.093221 0.257624 9.579137 -4.846491 11.506366 0.000001 175 N 11.781026 1.260277 6.369893 -0.171971 40.883579 0.51476340E+03 0.12378392E+05 9.787019 7.255648 0.188302 2.074995 0.999556 27.732720 75.617507 0.664161 0.383509 -1.107898 0.122304 0.069285 -0.060757 0.153134 -0.018470 0.021302 0.044045 0.091390 -0.113246 -0.082088 0.012097 0.069990 12.025099 14.707270 0.274933 1.992041 10.507077 -5.000218 10.860950 0.000002 176 N 0.716001 1.316041 6.409725 -0.170506 40.426109 0.50611753E+03 0.12127096E+05 9.717293 7.197453 0.189422 2.076203 0.999591 27.676983 75.494204 0.665983 0.383829 -1.106933 -0.122871 0.053655 -0.066892 0.149836 0.018698 -0.021118 0.047267 0.090555 -0.101857 -0.083916 0.016211 0.067705 11.919609 14.673406 2.093214 -0.257627 9.579103 -4.846469 11.506318 0.000002 177 Cl 9.316736 6.968007 14.693614 -0.494415 146.672055 0.41743136E+04 0.16117202E+06 18.758614 17.364402 1.519576 2.117458 0.999484 74.778129 219.626438 0.585647 0.270873 -1.270131 0.000535 -0.039120 -0.056323 0.068577 -0.006907 0.004023 0.063217 0.141549 -0.068256 -0.107227 0.024728 0.082498 20.663530 25.663482 -2.997217 2.741633 17.317824 3.197738 19.009285 0.000001 178 Cl 3.090636 8.964693 1.239086 -0.494416 146.672285 0.41743220E+04 0.16117242E+06 18.758636 17.364422 1.519574 2.117458 0.999484 74.778172 219.626634 0.585646 0.270873 -1.270131 0.000533 0.039118 0.056321 0.068576 0.006907 -0.004022 0.063216 0.141551 -0.068254 -0.107227 0.024728 0.082499 20.663556 25.663518 2.997224 -2.741636 17.317847 3.197743 19.009303 0.000000 179 Cl -0.022414 9.205436 14.934357 -0.494417 146.672534 0.41743312E+04 0.16117287E+06 18.758659 17.364443 1.519571 2.117456 0.999484 74.778228 219.626882 0.585646 0.270873 -1.270131 0.000535 0.056322 -0.039119 0.068576 -0.004022 -0.006907 -0.063216 0.104903 -0.178197 -0.107227 0.024728 0.082499 20.663582 25.663544 -2.741641 -2.997226 19.009333 -3.197750 17.317869 0.000002 180 Cl 6.203686 6.727264 0.998343 -0.494414 146.671821 0.41743051E+04 0.16117160E+06 18.758593 17.364383 1.519579 2.117460 0.999484 74.778076 219.626206 0.585647 0.270873 -1.270131 0.000533 -0.056322 0.039119 0.068577 0.004023 0.006907 -0.063217 0.104902 -0.178198 -0.107227 0.024729 0.082498 20.663506 25.663457 2.741629 2.997213 19.009259 -3.197732 17.317802 -0.000001 181 Cl 6.248514 0.998343 6.727264 -0.494415 146.672359 0.41743248E+04 0.16117256E+06 18.758644 17.364429 1.519573 2.117457 0.999484 74.778181 219.626688 0.585646 0.270873 -1.270131 -0.000534 0.039119 -0.056322 0.068577 -0.006907 -0.004022 -0.063216 0.141551 -0.068254 -0.107227 0.024728 0.082499 20.663565 25.663529 -2.997223 -2.741638 17.317855 -3.197745 19.009311 -0.000001 182 Cl 0.022414 14.934357 9.205436 -0.494412 146.671859 0.41743066E+04 0.16117168E+06 18.758597 17.364387 1.519579 2.117460 0.999484 74.778075 219.626223 0.585647 0.270873 -1.270131 -0.000535 -0.039119 0.056322 0.068576 0.006907 0.004023 -0.063217 0.141550 -0.068257 -0.107228 0.024729 0.082499 20.663511 25.663460 2.997211 2.741632 17.317807 -3.197734 19.009267 0.000001 183 Cl 3.135464 14.693614 6.968007 -0.494414 146.671811 0.41743047E+04 0.16117158E+06 18.758592 17.364383 1.519580 2.117460 0.999484 74.778065 219.626170 0.585647 0.270873 -1.270131 -0.000534 -0.056322 -0.039119 0.068576 -0.004023 0.006907 0.063217 0.104902 -0.178199 -0.107228 0.024729 0.082499 20.663506 25.663460 -2.741631 2.997212 19.009256 3.197731 17.317802 0.000001 184 Cl 9.361564 1.239086 8.964693 -0.494414 146.672418 0.41743270E+04 0.16117267E+06 18.758649 17.364434 1.519573 2.117457 0.999484 74.778194 219.626751 0.585646 0.270873 -1.270131 -0.000534 0.056322 0.039119 0.068577 0.004023 -0.006907 0.063216 0.104904 -0.178198 -0.107227 0.024728 0.082499 20.663571 25.663531 2.741639 -2.997224 19.009322 3.197748 17.317861 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000866 The total net atomic charge of the unit cell is -0.000010 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= 192304 The rms potential error without charges in kcal/mol is= 2.50896 The rms potential error with partial charges in kcal/mol is= 0.77706 The RRMSE value at monopole order= 0.30971 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77200 The RRMSE value at monopole order with cloud penetration is= 0.30770 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23988 The RRMSE value at dipole order= 0.09561 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23385 The RRMSE value at dipole order with cloud penetration= 0.09321 ****************************************************** 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.