104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.528400 0.000000 0.000000 }, { 1.946748 12.213322 0.000000 }, { -1.946748 -5.239142 11.032525 }] Cu 7.122700 2.091184 10.965889 0.734905 Cu 5.669900 9.008642 6.593037 0.760983 Cu 1.405700 4.882996 0.066636 0.734919 Cu 2.858500 -2.034462 4.439488 0.760991 H 5.631841 -0.056199 7.167831 0.140959 H 6.471190 1.231626 6.732047 0.125027 H -0.904552 -1.381368 6.825823 0.101378 H -0.201416 -0.076370 6.220138 0.097787 H 7.495854 -1.406152 4.468173 0.143922 H 6.730973 0.000119 4.482515 0.124568 H 8.342533 9.604801 1.820367 0.092921 H 5.176286 -0.666647 1.920763 0.121990 H 4.330351 5.877237 9.080871 0.124549 H 5.579124 3.953115 9.081975 0.091593 H 7.160759 6.498946 3.024015 0.140765 H 6.321410 5.552856 4.000394 0.125472 H 5.168752 6.758461 1.680254 0.101356 H 4.465616 5.651529 2.599263 0.097890 H 5.296746 4.639382 0.646506 0.143822 H 6.061627 4.049090 1.922969 0.124329 H 4.450067 -2.475794 9.457080 0.092968 H 7.616314 2.021033 0.221754 0.121977 H 8.462249 5.681769 9.204436 0.124757 H 7.213476 6.508155 7.466813 0.091756 H 2.896559 7.030379 3.864694 0.140959 H 2.057210 5.742554 4.300478 0.125027 H 0.904552 8.355548 4.206702 0.101378 H 8.729816 7.050550 4.812387 0.097787 H 1.032546 8.380332 6.564352 0.143922 H 1.797427 6.974061 6.550010 0.124567 H 0.185867 -2.630621 9.212158 0.092921 H 3.352114 7.640827 9.111762 0.121990 H 4.198049 1.096943 1.951654 0.124549 H 2.949276 3.021065 1.950550 0.091593 H 1.367641 0.475234 8.008510 0.140765 H 2.206990 1.421324 7.032131 0.125472 H 3.359648 0.215719 9.352271 0.101356 H 4.062784 1.322651 8.433262 0.097889 H 3.231654 2.334798 10.386019 0.143822 H 2.466773 2.925090 9.109556 0.124330 H 4.078333 9.449974 1.575445 0.092970 H 0.912086 4.953147 10.810771 0.121978 H 0.066151 1.292411 1.828089 0.124758 H 1.314924 0.466025 3.565712 0.091758 C 6.954897 0.557779 8.601618 0.657779 C 6.537330 0.346664 7.172575 -0.321641 C 7.457026 -0.534946 6.341716 -0.127879 C 6.860691 -0.845786 4.980192 -0.327049 C 5.539292 -1.565125 5.081471 0.656982 C 7.924433 9.920952 1.027569 0.109321 C 7.200181 11.084853 1.093213 -0.181538 C 6.590730 11.582774 -0.018314 0.102464 C 4.763088 5.597898 9.879736 -0.189398 C 5.504682 4.446177 9.889776 0.088759 C 5.837703 7.530736 4.193683 0.661276 C 6.255270 6.330416 3.389964 -0.326717 C 5.335574 5.958069 2.237175 -0.127740 C 5.931909 4.861519 1.372336 -0.322448 C 7.253308 5.261580 0.765988 0.653760 C 4.868167 -3.327562 9.402580 0.110102 C 5.592419 -3.767543 10.482112 -0.180829 C 6.201870 -4.985199 10.455083 0.102935 C 8.029512 6.523227 9.294792 -0.188737 C 7.287918 7.026349 8.258728 0.089639 C 1.573503 6.416401 2.430907 0.657779 C 1.991070 6.627516 3.859950 -0.321641 C 1.071374 7.509126 4.690809 -0.127879 C 1.667709 7.819966 6.052333 -0.327049 C 2.989108 8.539305 5.951054 0.656981 C 0.603967 -2.946772 10.004956 0.109321 C 1.328219 -4.110673 9.939312 -0.181537 C 3.884418 0.630548 0.018314 0.102464 C 3.765312 1.376282 1.152789 -0.189399 C 3.023718 2.528003 1.142749 0.088759 C 2.690697 -0.556556 6.838842 0.661276 C 2.273130 0.643764 7.642561 -0.326717 C 3.192826 1.016111 8.795350 -0.127740 C 2.596491 2.112661 9.660189 -0.322449 C 1.275092 1.712600 10.266537 0.653761 C 3.660233 10.301742 1.629945 0.110103 C 2.935981 10.741723 0.550413 -0.180829 C 0.379782 -0.253943 0.577442 0.102937 C 0.498888 0.450953 1.737733 -0.188736 C 1.240482 -0.052169 2.773797 0.089639 N 6.121118 3.986834 10.959159 -0.222789 N 6.671482 8.189387 8.302527 -0.225895 N 2.407282 2.987346 0.073366 -0.222791 N 1.856918 -1.215207 2.729998 -0.225895 O 6.737136 1.683422 9.090139 -0.542114 O 7.458605 -0.414320 9.208407 -0.532550 O 5.397646 -2.357560 6.029275 -0.532221 O 4.665344 -1.302995 4.215969 -0.551799 O 6.055464 7.489159 5.420059 -0.547709 O 5.333995 8.495861 3.575862 -0.538406 O 7.394954 6.457680 0.456747 -0.525508 O 8.127256 4.367310 0.631502 -0.545736 O 1.791264 5.290758 1.942386 -0.542117 O 1.069795 7.388500 1.824118 -0.532547 O 3.130754 9.331740 5.003250 -0.532223 O 3.863056 8.277175 6.816556 -0.551798 O 2.472936 -0.514979 5.612466 -0.547710 O 3.194405 -1.521681 7.456663 -0.538405 O 1.133446 0.516500 10.575778 -0.525511 O 0.401144 2.606870 10.401023 -0.545733 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 7.122700 2.091184 10.965889 0.734905 62.692337 0.11878301E+04 0.33516353E+05 13.813109 12.113848 1.079653 2.246495 0.993021 43.053809 108.306707 0.468557 0.463278 -1.110003 -0.027474 0.080384 -0.006271 0.085181 0.118476 -0.003524 0.012967 0.258575 0.378595 -0.238951 0.112126 0.126825 15.373319 17.344264 -0.320052 -0.941316 14.789449 1.530450 13.986243 -0.001092 2 Cu 5.669900 9.008642 6.593037 0.760983 61.938820 0.11697726E+04 0.32832643E+05 13.562563 11.900182 1.270139 2.309061 0.994165 42.592016 106.352901 0.480689 0.453980 -1.117275 0.028379 -0.040937 0.071859 0.087435 0.054994 -0.108598 0.134666 0.007106 -0.378941 -0.244582 0.114133 0.130450 15.085630 17.030016 0.711128 0.646794 12.731065 0.669432 15.495810 0.693682 3 Cu 1.405700 4.882996 0.066636 0.734919 62.692107 0.11878243E+04 0.33516111E+05 13.812968 12.113728 1.079698 2.246511 0.993021 43.053643 108.305749 0.468565 0.463271 -1.110008 0.027473 -0.080383 0.006271 0.085179 0.118469 -0.003525 0.012967 0.258560 0.378571 -0.238936 0.112119 0.126817 15.373158 17.344078 -0.320040 -0.941303 14.789287 1.530430 13.986108 0.001160 4 Cu 2.858500 -2.034462 4.439488 0.760991 61.938598 0.11697671E+04 0.32832439E+05 13.562497 11.900125 1.270153 2.309067 0.994165 42.591891 106.352371 0.480693 0.453978 -1.117277 -0.028378 0.040936 -0.071857 0.087433 0.054993 -0.108596 0.134664 0.007106 -0.378934 -0.244578 0.114130 0.130448 15.085556 17.029931 0.711125 0.646787 12.731007 0.669431 15.495729 -0.693698 5 H 5.631841 -0.056199 7.167831 0.140959 0.918459 0.69755984E+01 0.67145746E+02 1.648999 1.609789 -1.056932 2.380342 0.995547 3.662328 10.647017 0.456753 1.393117 -0.684006 -0.022149 -0.018975 -0.004867 0.029569 0.002829 -0.000011 -0.002844 0.013963 -0.001253 -0.008312 0.000530 0.007782 1.667830 2.095710 0.284885 -0.001375 1.466972 0.132012 1.440808 -0.000048 6 H 6.471190 1.231626 6.732047 0.125027 1.090288 0.86723626E+01 0.85144745E+02 1.628149 1.622552 -0.835757 2.468465 0.999180 3.273869 8.583117 0.548018 1.138390 -0.744800 0.006314 0.019838 -0.013268 0.024687 0.002165 -0.002342 -0.003149 -0.009840 0.000019 -0.005939 -0.001255 0.007194 1.608605 1.372367 -0.029905 -0.017295 1.878524 -0.172081 1.574924 0.000007 7 H -0.904552 -1.381368 6.825823 0.101378 0.975153 0.78291948E+01 0.77257530E+02 1.683575 1.679819 -1.154053 2.321301 0.994158 3.836274 11.144650 0.459244 1.351571 -0.691981 -0.000481 -0.028662 0.015522 0.032599 -0.007523 0.000337 -0.005290 -0.012039 -0.001833 -0.009823 -0.002076 0.011900 1.676156 1.494415 -0.127975 0.088857 1.901614 -0.173541 1.632440 0.000132 8 H -0.201416 -0.076370 6.220138 0.097787 1.092802 0.84133631E+01 0.83569142E+02 1.749095 1.688920 -0.831188 2.468060 0.997162 3.625255 10.179307 0.485009 1.271392 -0.710713 0.027159 0.017020 -0.006369 0.032678 0.005609 -0.001587 0.001245 0.001617 -0.012392 -0.005870 -0.001875 0.007745 1.774867 2.302138 0.345455 -0.043913 1.511956 0.032999 1.510507 -0.000380 9 H 7.495854 -1.406152 4.468173 0.143922 0.924590 0.69275307E+01 0.66429802E+02 1.643674 1.594905 -1.010895 2.401258 0.996615 3.602698 10.383091 0.463873 1.376963 -0.687429 0.022937 -0.016275 -0.007013 0.028986 -0.003208 -0.002239 0.007968 0.002893 0.006963 -0.008676 -0.000998 0.009674 1.665367 1.751920 -0.268295 -0.279041 1.580367 0.225605 1.663815 -0.000085 10 H 6.730973 0.000119 4.482515 0.124568 1.123207 0.89468449E+01 0.89383198E+02 1.724952 1.698870 -0.822442 2.475444 0.999113 3.423138 9.342277 0.506802 1.209711 -0.726540 -0.003869 0.023265 -0.004122 0.023942 0.001519 0.006065 -0.002998 -0.011159 -0.011088 -0.010354 0.002170 0.008184 1.723046 1.482309 -0.021442 0.044584 1.860984 -0.332250 1.825846 0.000775 11 H 8.342533 9.604801 1.820367 0.092921 1.012083 0.72035473E+01 0.69488594E+02 1.714559 1.605034 -0.972538 2.409251 0.997448 3.663026 10.457065 0.473463 1.341076 -0.694631 0.016883 -0.015768 0.040242 0.046401 -0.004570 0.006578 0.002263 -0.004057 0.039705 -0.013347 -0.001763 0.015109 1.765033 1.608700 -0.238132 0.366701 1.617629 -0.321978 2.068771 0.000001 12 H 5.176286 -0.666647 1.920763 0.121990 1.013900 0.76064621E+01 0.74733350E+02 1.740581 1.669294 -1.275205 2.271609 0.995211 3.792975 11.098046 0.453795 1.373771 -0.687201 -0.005294 0.014357 0.030255 0.033904 -0.005963 0.004169 0.005989 -0.009269 0.004135 -0.011560 0.002391 0.009169 1.755584 1.472686 -0.147792 -0.052720 1.665254 0.200079 2.128812 -0.000130 13 H 4.330351 5.877237 9.080871 0.124549 1.078015 0.80221942E+01 0.78690804E+02 1.730493 1.653583 -0.944810 2.434609 0.998197 3.424676 9.536161 0.488523 1.278175 -0.710221 -0.015465 0.011281 -0.031726 0.037053 -0.007252 0.007051 0.003862 -0.004872 0.035988 -0.015932 0.001586 0.014346 1.750504 1.616718 -0.227023 0.291113 1.708368 -0.284234 1.926427 0.000003 14 H 5.579124 3.953115 9.081975 0.091593 1.222666 0.90200793E+01 0.90319339E+02 1.820719 1.704492 -0.926653 2.426359 0.998634 3.482494 9.522156 0.506437 1.207843 -0.726654 0.002234 -0.023667 -0.039346 0.045969 -0.005786 0.007661 0.001989 -0.001627 0.045989 -0.015204 -0.002381 0.017585 1.856603 1.488369 -0.083692 -0.089502 2.056886 0.500124 2.024554 -0.000001 15 H 7.160759 6.498946 3.024015 0.140765 0.919873 0.69894146E+01 0.67307895E+02 1.650118 1.610899 -1.055643 2.380403 0.995559 3.665512 10.656445 0.456829 1.392282 -0.684150 0.021784 0.003973 -0.019013 0.029186 0.001257 -0.002532 0.000619 0.006788 -0.023080 -0.008189 0.000353 0.007835 1.668966 2.097085 0.123489 -0.256826 1.344226 0.073451 1.565587 0.000081 16 H 6.321410 5.552856 4.000394 0.125472 1.090129 0.86710595E+01 0.85128598E+02 1.627763 1.622219 -0.837235 2.467571 0.999172 3.274511 8.584580 0.548182 1.138094 -0.744849 -0.006407 -0.019977 0.012044 0.024191 0.003179 -0.000900 -0.003713 -0.008382 0.004862 -0.006088 -0.001011 0.007099 1.608233 1.372202 0.002850 0.034405 1.763543 -0.226089 1.688953 -0.000651 17 H 5.168752 6.758461 1.680254 0.101356 0.975091 0.78287586E+01 0.77253389E+02 1.683617 1.679866 -1.154198 2.321268 0.994147 3.836482 11.145850 0.459191 1.351723 -0.691950 0.000475 0.026492 -0.018990 0.032598 -0.003537 0.006689 -0.005954 -0.010792 0.002705 -0.009965 -0.001942 0.011907 1.676200 1.494399 -0.135161 0.077509 1.816499 -0.213984 1.717704 -0.000192 18 H 4.465616 5.651529 2.599263 0.097890 1.093067 0.84164194E+01 0.83608660E+02 1.749488 1.689311 -0.832148 2.467614 0.997156 3.625815 10.182061 0.484908 1.271520 -0.710682 -0.027049 -0.012921 0.012694 0.032554 0.003754 -0.004432 -0.001188 0.006631 0.003772 -0.005747 -0.001875 0.007622 1.775258 2.302662 0.187970 -0.293242 1.485544 0.020307 1.537569 -0.000016 19 H 5.296746 4.639382 0.646506 0.143822 0.925930 0.69408312E+01 0.66598396E+02 1.646094 1.597072 -1.017740 2.398163 0.996563 3.607503 10.404803 0.463218 1.378061 -0.687198 -0.023300 0.000415 -0.017725 0.029279 0.000808 0.003673 0.006918 0.005071 0.013641 -0.008608 -0.001022 0.009630 1.667902 1.754750 0.137406 0.363106 1.475555 0.175417 1.773400 0.000130 20 H 6.061627 4.049090 1.922969 0.124329 1.123148 0.89467937E+01 0.89390716E+02 1.725778 1.699614 -0.821982 2.476101 0.999105 3.422729 9.344365 0.506310 1.210778 -0.726313 0.003709 -0.014150 0.019564 0.024428 -0.004789 -0.003885 -0.006294 -0.004488 0.008704 -0.010295 0.002064 0.008231 1.723883 1.482835 -0.049534 0.000299 2.090983 -0.223942 1.597829 -0.000045 21 H 4.450067 -2.475794 9.457080 0.092968 1.011691 0.72002290E+01 0.69450658E+02 1.714375 1.604854 -0.972337 2.409473 0.997439 3.662550 10.456280 0.473391 1.341393 -0.694570 -0.016966 0.043226 0.003077 0.046538 -0.008031 0.001292 0.008275 -0.016886 0.001068 -0.013394 -0.001757 0.015151 1.764827 1.608510 -0.433390 0.057775 2.235064 -0.028658 1.450907 -0.000021 22 H 7.616314 2.021033 0.221754 0.121977 1.014753 0.76141341E+01 0.74823570E+02 1.741076 1.669756 -1.276036 2.271036 0.995228 3.793950 11.100055 0.453912 1.373146 -0.687316 0.005326 0.021062 0.025945 0.033839 -0.006278 0.003544 0.002724 -0.002196 0.024646 -0.011493 0.002261 0.009232 1.756061 1.473030 -0.015757 0.156163 1.888988 0.306283 1.906167 0.000002 23 H 8.462249 5.681769 9.204436 0.124757 1.077271 0.80152628E+01 0.78607937E+02 1.729968 1.653101 -0.943969 2.435219 0.998204 3.422940 9.531262 0.488478 1.278534 -0.710152 0.015463 -0.033546 -0.003422 0.037096 -0.009496 0.003514 0.008483 -0.014540 0.006807 -0.015928 0.001568 0.014360 1.749949 1.616220 -0.360214 0.080115 2.105925 -0.095029 1.527702 -0.000007 24 H 7.213476 6.508155 7.466813 0.091756 1.220650 0.90015674E+01 0.90090451E+02 1.819132 1.703053 -0.923442 2.428161 0.998651 3.479297 9.512067 0.506496 1.208286 -0.726566 -0.002219 -0.025544 -0.038375 0.046152 -0.009388 0.001981 0.009948 -0.018240 -0.003317 -0.015297 -0.002332 0.017629 1.854962 1.487148 0.044926 0.113832 1.641568 0.303291 2.436171 -0.000033 25 H 2.896559 7.030379 3.864694 0.140959 0.918459 0.69756029E+01 0.67145799E+02 1.649000 1.609789 -1.056932 2.380342 0.995547 3.662329 10.647020 0.456753 1.393117 -0.684006 0.022149 0.018975 0.004867 0.029569 0.002829 -0.000011 -0.002844 0.013963 -0.001253 -0.008312 0.000530 0.007782 1.667830 2.095711 0.284885 -0.001375 1.466972 0.132012 1.440808 0.000048 26 H 2.057210 5.742554 4.300478 0.125027 1.090287 0.86723541E+01 0.85144647E+02 1.628148 1.622552 -0.835759 2.468464 0.999180 3.273867 8.583113 0.548017 1.138391 -0.744799 -0.006314 -0.019837 0.013268 0.024687 0.002165 -0.002342 -0.003149 -0.009840 0.000019 -0.005939 -0.001255 0.007194 1.608605 1.372367 -0.029905 -0.017295 1.878524 -0.172081 1.574924 -0.000007 27 H 0.904552 8.355548 4.206702 0.101378 0.975154 0.78292078E+01 0.77257687E+02 1.683576 1.679820 -1.154053 2.321301 0.994158 3.836277 11.144659 0.459244 1.351571 -0.691981 0.000481 0.028662 -0.015521 0.032599 -0.007523 0.000337 -0.005290 -0.012039 -0.001833 -0.009823 -0.002076 0.011900 1.676157 1.494415 -0.127975 0.088857 1.901615 -0.173541 1.632441 -0.000133 28 H 8.729816 7.050550 4.812387 0.097787 1.092801 0.84133547E+01 0.83569042E+02 1.749095 1.688919 -0.831188 2.468060 0.997162 3.625253 10.179302 0.485009 1.271393 -0.710713 -0.027159 -0.017020 0.006369 0.032678 0.005609 -0.001587 0.001245 0.001617 -0.012392 -0.005870 -0.001875 0.007745 1.774867 2.302138 0.345455 -0.043913 1.511955 0.032999 1.510507 0.000380 29 H 1.032546 8.380332 6.564352 0.143922 0.924588 0.69275189E+01 0.66429665E+02 1.643673 1.594904 -1.010895 2.401258 0.996615 3.602695 10.383083 0.463873 1.376964 -0.687429 -0.022937 0.016275 0.007013 0.028986 -0.003208 -0.002239 0.007968 0.002893 0.006963 -0.008676 -0.000998 0.009674 1.665366 1.751919 -0.268294 -0.279041 1.580366 0.225605 1.663814 0.000085 30 H 1.797427 6.974061 6.550010 0.124567 1.123206 0.89468301E+01 0.89383009E+02 1.724951 1.698869 -0.822441 2.475444 0.999113 3.423135 9.342265 0.506802 1.209711 -0.726540 0.003869 -0.023265 0.004122 0.023942 0.001519 0.006065 -0.002998 -0.011159 -0.011088 -0.010354 0.002170 0.008184 1.723045 1.482308 -0.021442 0.044584 1.860982 -0.332250 1.825845 -0.000776 31 H 0.185867 -2.630621 9.212158 0.092921 1.012082 0.72035391E+01 0.69488499E+02 1.714559 1.605033 -0.972538 2.409251 0.997448 3.663024 10.457060 0.473462 1.341076 -0.694631 -0.016883 0.015768 -0.040242 0.046401 -0.004570 0.006578 0.002263 -0.004057 0.039705 -0.013347 -0.001763 0.015109 1.765033 1.608700 -0.238132 0.366701 1.617629 -0.321978 2.068770 -0.000002 32 H 3.352114 7.640827 9.111762 0.121990 1.013900 0.76064576E+01 0.74733288E+02 1.740580 1.669293 -1.275205 2.271609 0.995211 3.792973 11.098036 0.453796 1.373770 -0.687201 0.005294 -0.014357 -0.030255 0.033904 -0.005963 0.004169 0.005989 -0.009269 0.004135 -0.011560 0.002391 0.009169 1.755583 1.472685 -0.147792 -0.052720 1.665253 0.200079 2.128811 0.000130 33 H 4.198049 1.096943 1.951654 0.124549 1.078015 0.80221986E+01 0.78690855E+02 1.730493 1.653583 -0.944809 2.434609 0.998197 3.424677 9.536163 0.488523 1.278174 -0.710221 0.015465 -0.011280 0.031726 0.037053 -0.007252 0.007051 0.003862 -0.004872 0.035987 -0.015932 0.001586 0.014346 1.750505 1.616719 -0.227023 0.291113 1.708368 -0.284234 1.926427 -0.000004 34 H 2.949276 3.021065 1.950550 0.091593 1.222668 0.90200949E+01 0.90319534E+02 1.820720 1.704493 -0.926655 2.426358 0.998634 3.482497 9.522166 0.506436 1.207843 -0.726654 -0.002234 0.023667 0.039346 0.045969 -0.005786 0.007661 0.001989 -0.001627 0.045989 -0.015204 -0.002381 0.017585 1.856605 1.488370 -0.083693 -0.089502 2.056888 0.500124 2.024556 0.000001 35 H 1.367641 0.475234 8.008510 0.140765 0.919872 0.69894101E+01 0.67307841E+02 1.650118 1.610899 -1.055644 2.380403 0.995559 3.665511 10.656442 0.456829 1.392282 -0.684150 -0.021784 -0.003973 0.019013 0.029186 0.001257 -0.002532 0.000619 0.006788 -0.023080 -0.008189 0.000353 0.007835 1.668966 2.097084 0.123489 -0.256826 1.344226 0.073451 1.565587 -0.000081 36 H 2.206990 1.421324 7.032131 0.125472 1.090129 0.86710631E+01 0.85128639E+02 1.627763 1.622219 -0.837234 2.467572 0.999172 3.274512 8.584582 0.548182 1.138093 -0.744850 0.006407 0.019977 -0.012044 0.024191 0.003179 -0.000900 -0.003713 -0.008382 0.004862 -0.006088 -0.001011 0.007099 1.608233 1.372203 0.002850 0.034405 1.763543 -0.226089 1.688953 0.000651 37 H 3.359648 0.215719 9.352271 0.101356 0.975090 0.78287465E+01 0.77253241E+02 1.683616 1.679865 -1.154198 2.321268 0.994147 3.836479 11.145840 0.459191 1.351724 -0.691950 -0.000475 -0.026492 0.018990 0.032599 -0.003538 0.006689 -0.005954 -0.010792 0.002705 -0.009965 -0.001942 0.011907 1.676199 1.494398 -0.135161 0.077509 1.816498 -0.213984 1.717703 0.000192 38 H 4.062784 1.322651 8.433262 0.097889 1.093067 0.84164144E+01 0.83608603E+02 1.749489 1.689311 -0.832148 2.467614 0.997156 3.625814 10.182060 0.484907 1.271521 -0.710682 0.027049 0.012921 -0.012694 0.032554 0.003754 -0.004432 -0.001188 0.006631 0.003772 -0.005747 -0.001875 0.007622 1.775259 2.302662 0.187970 -0.293242 1.485544 0.020307 1.537570 0.000016 39 H 3.231654 2.334798 10.386019 0.143822 0.925931 0.69408433E+01 0.66598545E+02 1.646095 1.597073 -1.017742 2.398162 0.996563 3.607507 10.404819 0.463218 1.378061 -0.687198 0.023300 -0.000415 0.017725 0.029279 0.000808 0.003673 0.006918 0.005071 0.013641 -0.008608 -0.001022 0.009630 1.667903 1.754752 0.137407 0.363106 1.475557 0.175417 1.773402 -0.000129 40 H 2.466773 2.925090 9.109556 0.124330 1.123148 0.89467980E+01 0.89390766E+02 1.725778 1.699614 -0.821980 2.476102 0.999105 3.422730 9.344367 0.506310 1.210777 -0.726313 -0.003709 0.014150 -0.019564 0.024428 -0.004790 -0.003885 -0.006294 -0.004488 0.008704 -0.010295 0.002064 0.008231 1.723882 1.482835 -0.049534 0.000299 2.090983 -0.223942 1.597829 0.000046 41 H 4.078333 9.449974 1.575445 0.092970 1.011691 0.72002343E+01 0.69450720E+02 1.714375 1.604854 -0.972337 2.409474 0.997439 3.662551 10.456283 0.473391 1.341392 -0.694570 0.016966 -0.043226 -0.003078 0.046538 -0.008031 0.001292 0.008275 -0.016886 0.001068 -0.013394 -0.001757 0.015151 1.764827 1.608510 -0.433390 0.057775 2.235063 -0.028658 1.450907 0.000021 42 H 0.912086 4.953147 10.810771 0.121978 1.014751 0.76141167E+01 0.74823359E+02 1.741074 1.669754 -1.276034 2.271037 0.995228 3.793946 11.100042 0.453912 1.373146 -0.687316 -0.005326 -0.021062 -0.025945 0.033839 -0.006278 0.003544 0.002724 -0.002196 0.024646 -0.011493 0.002261 0.009232 1.756060 1.473028 -0.015757 0.156162 1.888986 0.306282 1.906164 -0.000002 43 H 0.066151 1.292411 1.828089 0.124758 1.077270 0.80152486E+01 0.78607772E+02 1.729967 1.653100 -0.943969 2.435219 0.998204 3.422937 9.531256 0.488478 1.278535 -0.710151 -0.015463 0.033546 0.003422 0.037096 -0.009496 0.003514 0.008483 -0.014540 0.006807 -0.015928 0.001568 0.014360 1.749948 1.616220 -0.360213 0.080115 2.105924 -0.095029 1.527701 0.000006 44 H 1.314924 0.466025 3.565712 0.091758 1.220649 0.90015605E+01 0.90090366E+02 1.819131 1.703052 -0.923441 2.428161 0.998651 3.479296 9.512064 0.506496 1.208285 -0.726566 0.002219 0.025544 0.038375 0.046152 -0.009388 0.001981 0.009948 -0.018240 -0.003317 -0.015297 -0.002332 0.017629 1.854961 1.487147 0.044926 0.113832 1.641567 0.303291 2.436169 0.000032 45 C 6.954897 0.557779 8.601618 0.657779 19.867144 0.23186305E+03 0.47280946E+04 6.889504 5.486174 -0.042264 2.059671 0.999749 21.565316 60.611621 0.617039 0.486787 -1.008363 0.007809 -0.001934 0.027705 0.028850 0.046270 -0.050125 -0.010658 0.102102 -0.124606 -0.062798 -0.044161 0.106959 7.707853 5.000033 -1.029123 1.344935 7.967901 2.287579 10.155625 -0.000016 46 C 6.537330 0.346664 7.172575 -0.321641 30.772632 0.47527953E+03 0.11422350E+05 8.531411 7.174509 -0.097228 1.952334 0.997985 30.495568 88.557842 0.627528 0.406131 -1.071180 0.057684 -0.059878 -0.039507 0.092053 0.003470 -0.012387 0.001942 -0.027232 -0.001993 -0.021323 0.006924 0.014399 9.501268 7.642069 -0.178209 0.081346 7.723540 3.519859 13.138196 -0.000015 47 C 7.457026 -0.534946 6.341716 -0.127879 26.801624 0.42841485E+03 0.10106053E+05 7.986032 6.979280 -0.207274 1.926054 0.999073 29.325850 86.415109 0.608977 0.426371 -1.050510 -0.094387 0.033450 -0.036869 0.106710 -0.011202 -0.008693 0.030284 -0.004664 0.076278 -0.029993 -0.015561 0.045554 8.710137 8.521012 0.049728 0.413107 6.944318 2.538437 10.665082 -0.001152 48 C 6.860691 -0.845786 4.980192 -0.327049 30.234297 0.47952834E+03 0.11555737E+05 8.404879 7.197597 -0.109326 1.948008 0.997468 30.635686 89.226653 0.627380 0.405128 -1.071323 0.027461 0.014359 0.086014 0.091425 -0.008550 0.023054 0.010782 -0.016303 0.031982 -0.032234 0.006460 0.025773 9.237184 10.535432 1.765025 0.964805 6.930632 1.084257 10.245487 -0.000082 49 C 5.539292 -1.565125 5.081471 0.656982 19.199000 0.23172034E+03 0.47310611E+04 6.752348 5.505776 0.007108 2.076479 0.999791 21.632136 61.115432 0.611516 0.490574 -1.005006 -0.025289 -0.014372 0.004057 0.029369 -0.041848 -0.014860 0.067939 -0.075578 0.015852 -0.065250 -0.036971 0.102221 7.454521 9.735128 1.836771 1.676071 5.376139 -1.157512 7.252296 0.000605 50 C 7.924433 9.920952 1.027569 0.109321 25.038499 0.33109252E+03 0.73129867E+04 7.601497 6.195640 0.209578 2.095746 0.999343 25.754660 73.109268 0.637832 0.434765 -1.046831 -0.018650 -0.017843 -0.041302 0.048704 0.034272 -0.004067 -0.017964 0.033686 -0.001026 -0.042316 -0.000162 0.042479 8.389871 6.740088 -3.406916 0.784265 10.066747 0.250502 8.362778 -0.000001 51 C 7.200181 11.084853 1.093213 -0.181538 32.962978 0.46605068E+03 0.11211201E+05 9.100121 7.334389 -0.087794 1.951302 0.998208 30.183801 89.386650 0.588249 0.432839 -1.048108 -0.010300 -0.016184 -0.000152 0.019184 0.022529 -0.015817 0.009224 -0.001260 0.001381 -0.032464 0.008955 0.023509 10.263192 8.639077 -4.870673 1.340169 12.258052 -1.348521 9.892449 -0.000078 52 C 6.590730 11.582774 -0.018314 0.102464 32.370095 0.40107159E+03 0.92562900E+04 9.054933 6.824437 -0.222729 1.947486 0.999348 26.452228 75.753429 0.609464 0.435455 -1.050638 0.002646 -0.002506 -0.002960 0.004695 -0.003996 -0.004933 -0.003493 -0.005971 0.009770 -0.009442 0.003139 0.006303 10.871565 9.062609 -6.140864 0.971571 14.947132 -0.673160 8.604954 0.000004 53 C 4.763088 5.597898 9.879736 -0.189398 31.501449 0.44975235E+03 0.10685505E+05 8.695992 7.111443 0.136092 2.018332 0.999503 29.828467 86.781113 0.611380 0.421671 -1.058709 0.006706 0.004090 0.004835 0.009224 0.009605 0.011204 -0.022285 0.010299 0.041941 -0.031517 0.003821 0.027696 9.590703 7.578451 -4.134824 0.413367 12.910743 0.402432 8.282913 -0.000010 54 C 5.504682 4.446177 9.889776 0.088759 25.514658 0.33008923E+03 0.72676412E+04 7.588695 6.114550 0.227859 2.090239 0.999792 25.965493 73.009505 0.654960 0.424746 -1.055509 0.013740 -0.004076 0.049040 0.051092 0.028476 -0.013982 0.007498 0.009107 0.031375 -0.038570 0.012242 0.026329 8.379257 6.427742 -3.196916 0.812259 11.208108 0.341929 7.501920 0.000006 55 C 5.837703 7.530736 4.193683 0.661276 19.799215 0.23091258E+03 0.47044333E+04 6.876408 5.476566 -0.043378 2.060013 0.999748 21.530063 60.508282 0.617229 0.487080 -1.008092 -0.007565 0.025486 0.009857 0.028354 0.065589 -0.019274 -0.013639 0.105045 -0.118650 -0.064955 -0.042535 0.107490 7.692746 4.992250 -1.651972 0.352830 7.963189 2.285888 10.122799 -0.000052 56 C 6.255270 6.330416 3.389964 -0.326717 30.842157 0.47654248E+03 0.11460564E+05 8.544325 7.184316 -0.101689 1.950617 0.997981 30.543575 88.734282 0.627049 0.406163 -1.071135 -0.057410 -0.010797 -0.072395 0.093025 0.013722 0.003862 -0.006068 -0.012945 0.041824 -0.023291 0.007078 0.016213 9.516943 7.652943 -0.150287 0.126996 9.428723 4.333023 11.469163 0.000272 57 C 5.335574 5.958069 2.237175 -0.127740 26.802070 0.42840279E+03 0.10106025E+05 7.987029 6.979867 -0.209265 1.925457 0.999066 29.327737 86.430901 0.608842 0.426455 -1.050425 0.094188 -0.046901 0.015446 0.106347 0.003273 0.013914 0.033641 -0.012297 0.056273 -0.030120 -0.015880 0.046000 8.711532 8.522028 -0.350898 -0.220751 8.014627 3.047143 9.597941 0.000920 58 C 5.931909 4.861519 1.372336 -0.322448 30.188582 0.47861643E+03 0.11528795E+05 8.397566 7.191128 -0.108945 1.948254 0.997454 30.607118 89.137423 0.627584 0.405170 -1.071247 -0.025927 0.071206 0.049668 0.090606 -0.022298 -0.002735 0.009360 -0.010544 0.035693 -0.029203 0.005293 0.023910 9.229087 10.525374 -0.112650 -2.003354 8.786755 1.967657 8.375132 0.000559 59 C 7.253308 5.261580 0.765988 0.653760 19.262633 0.23261986E+03 0.47534065E+04 6.764778 5.514659 0.009253 2.076510 0.999792 21.662861 61.201684 0.611401 0.490255 -1.005302 0.025918 0.010162 -0.010768 0.029849 -0.003124 0.042487 0.031102 0.005306 0.247753 -0.063015 -0.038680 0.101695 7.469319 9.758859 -0.726451 -2.385168 7.817108 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0.004073 -0.006251 -0.005576 0.009314 0.048780 0.014868 -0.008418 -0.052529 0.110252 -0.076356 0.036961 0.039395 8.864113 9.177515 2.030487 -1.415242 11.094492 -1.393886 6.320331 -0.000011 96 O 8.127256 4.367310 0.631502 -0.545736 35.757033 0.56202574E+03 0.13658339E+05 8.589861 7.328465 0.367549 2.163450 0.998004 27.698794 73.148889 0.703337 0.358345 -1.139778 0.011731 0.015479 -0.015873 0.025083 -0.035766 0.016873 0.038688 0.068904 0.047261 -0.076786 0.034984 0.041802 9.473667 12.565825 -3.061434 -2.031003 10.222297 1.380104 5.632880 0.000068 97 O 1.791264 5.290758 1.942386 -0.542117 35.485374 0.53811084E+03 0.12948537E+05 8.564019 7.167900 0.257499 2.125969 0.998032 27.676540 72.964491 0.710908 0.358050 -1.138889 -0.009230 0.009842 -0.026004 0.029296 0.024758 -0.038824 0.061616 0.006899 -0.081102 -0.092172 0.035838 0.056334 9.561101 6.273685 -1.147741 -0.261545 12.356640 5.123013 10.052978 0.000117 98 O 1.069795 7.388500 1.824118 -0.532547 33.961698 0.58767192E+03 0.14434338E+05 8.268608 7.525742 0.282724 2.146345 0.996722 27.461011 72.784741 0.690000 0.361406 -1.137945 0.004312 -0.007920 -0.010342 0.013721 -0.003417 0.015300 -0.059561 0.065714 -0.011865 -0.078903 0.024778 0.054125 8.550204 7.199774 -1.912123 2.176921 8.466661 -1.538790 9.984176 -0.000107 99 O 3.130754 9.331740 5.003250 -0.532223 34.999445 0.60630019E+03 0.15028157E+05 8.490356 7.683208 0.151216 2.102924 0.996097 27.643740 73.918598 0.676798 0.365114 -1.133561 0.001166 0.001208 0.008239 0.008408 0.005711 -0.050441 0.006285 -0.081847 0.021025 -0.075916 0.035588 0.040328 8.906942 9.223000 2.161942 -1.233377 8.317071 -2.744903 9.180756 -0.046900 100 O 3.863056 8.277175 6.816556 -0.551798 35.962121 0.56605886E+03 0.13781743E+05 8.625572 7.357469 0.361844 2.160209 0.998038 27.783612 73.454106 0.701515 0.358613 -1.139500 0.008904 0.019215 -0.006652 0.022198 -0.031841 0.023554 0.046805 0.051222 -0.001996 -0.076652 0.035333 0.041319 9.514402 12.619398 0.524261 3.654098 5.428412 -0.910958 10.495394 0.052765 101 O 2.472936 -0.514979 5.612466 -0.547710 35.679577 0.54172489E+03 0.13058097E+05 8.599183 7.195073 0.252974 2.123306 0.998065 27.752521 73.242160 0.709059 0.358363 -1.138574 0.008182 -0.024973 -0.000838 0.026293 0.046139 -0.005587 0.023334 0.085113 0.149356 -0.091609 0.036841 0.054768 9.602574 6.298570 -0.257033 1.154717 6.532861 2.358012 15.976292 -0.053682 102 O 3.194405 -1.521681 7.456663 -0.538405 34.154174 0.59194126E+03 0.14566572E+05 8.303947 7.556605 0.277342 2.143225 0.996771 27.544094 73.090628 0.688052 0.361748 -1.137595 -0.005411 -0.003681 -0.009553 0.011580 -0.014401 -0.003441 -0.027398 -0.000613 -0.213579 -0.078198 0.025493 0.052705 8.587972 7.231358 -2.801128 0.796806 10.946165 -0.384618 7.586395 0.050246 103 O 1.133446 0.516500 10.575778 -0.525511 34.773406 0.60128065E+03 0.14871656E+05 8.450565 7.648116 0.155633 2.106099 0.996021 27.542730 73.550757 0.678830 0.364807 -1.133887 -0.004070 0.006249 0.005575 0.009311 0.048779 0.014869 -0.008418 -0.052533 0.110257 -0.076357 0.036960 0.039397 8.864124 9.177528 2.030487 -1.415244 11.094504 -1.393887 6.320339 0.000015 104 O 0.401144 2.606870 10.401023 -0.545733 35.756944 0.56202398E+03 0.13658288E+05 8.589853 7.328458 0.367547 2.163451 0.998004 27.698740 73.148749 0.703336 0.358345 -1.139778 -0.011732 -0.015481 0.015874 0.025085 -0.035764 0.016871 0.038686 0.068906 0.047256 -0.076783 0.034981 0.041802 9.473659 12.565817 -3.061433 -2.031002 10.222284 1.380102 5.632876 -0.000064 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000060 The total net atomic charge of the unit cell is 0.000003 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= 6814 The rms potential error without charges in kcal/mol is= 2.05623 The rms potential error with partial charges in kcal/mol is= 0.26596 The RRMSE value at monopole order= 0.12935 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.27090 The RRMSE value at monopole order with cloud penetration is= 0.13175 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19105 The RRMSE value at dipole order= 0.09291 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18372 The RRMSE value at dipole order with cloud penetration= 0.08935 ****************************************************** 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.