144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.782000 0.000000 0.000000 }, { -3.469636 12.534036 0.000000 }, { -3.469636 -2.798471 12.217636 }] Cu -1.670087 1.001778 8.278548 0.795785 Cu 0.621815 1.889662 9.392796 0.795779 Cu 6.512815 8.733787 3.939088 0.789347 Cu 4.220913 7.845903 2.824840 0.788733 H -0.427164 1.481656 4.152774 0.124137 H 2.586823 3.455421 5.899896 0.114078 H 3.343573 4.181771 3.888874 0.123175 H -0.656059 1.530837 1.672594 0.120830 H -3.418575 -0.509938 11.868212 0.122436 H 3.139094 4.197413 1.385480 0.127853 H 8.744214 -1.531331 7.210849 0.096743 H 7.340993 2.052805 7.508959 0.083971 H 3.242354 10.211188 6.491230 0.121305 H 5.306412 1.393147 6.684269 0.124602 H 4.149411 -1.464147 7.546834 0.133060 H 3.689340 -0.189815 6.733139 0.126421 H -0.621108 6.018429 9.846193 0.124149 H -3.635095 4.756093 7.532173 0.114093 H -4.391845 6.878523 7.273159 0.123181 H -0.392213 8.446982 10.352003 0.120852 H 2.370303 -1.946907 10.064889 0.122458 H -4.187366 9.322215 7.816844 0.127860 H 1.989514 2.364842 12.100347 0.096762 H 3.392735 2.874486 8.540128 0.083985 H 7.491374 5.688045 0.814916 0.121317 H 5.427316 3.531077 9.367262 0.124625 H 6.584317 2.052339 11.959844 0.133073 H 7.044388 3.130013 10.899353 0.126431 H 5.269892 8.253909 8.064862 0.124453 H 2.255905 6.280144 6.317740 0.114462 H 1.499155 5.553794 8.328762 0.123482 H 5.498787 8.204728 10.545042 0.121145 H 8.261303 10.245503 0.349424 0.122809 H 1.703634 5.538152 10.832156 0.128185 H -3.901486 11.266896 5.006787 0.096586 H -2.498265 7.682760 4.708677 0.083785 H 1.600374 -0.475623 5.726406 0.121319 H -0.463684 8.342418 5.533367 0.124524 H 0.693317 11.199712 4.670802 0.132991 H 1.153388 9.925380 5.484497 0.126322 H 5.463836 3.717136 2.371443 0.124456 H 8.477823 4.979472 4.685463 0.114462 H 9.234573 2.857042 4.944477 0.123483 H 5.234941 1.288583 1.865633 0.121140 H 2.472425 11.682472 2.152747 0.122811 H 9.030094 0.413350 4.400792 0.128187 H 2.853214 7.370723 0.117289 0.096571 H 1.449993 6.861079 3.677508 0.083770 H -2.648646 4.047520 11.402720 0.121299 H -0.584588 6.204488 2.850374 0.124497 H -1.741589 7.683226 0.257792 0.132990 H -2.201660 6.605552 1.318283 0.126315 C 0.451726 1.988598 6.567346 0.572583 C 0.977986 2.411083 5.227926 -0.018862 C 0.325269 2.025704 4.086799 -0.169462 C 2.132111 3.212674 5.126520 -0.121264 C 0.771866 2.440406 2.823496 0.083054 C 2.593301 3.633852 3.927970 -0.137481 C 1.936176 3.248958 2.724533 0.080694 C 0.095325 2.076954 1.624946 -0.143241 C 0.525672 2.513879 0.417843 -0.115435 C 2.377091 3.669379 1.452677 -0.169389 C 1.696712 3.311575 0.311550 -0.012555 C -1.307107 0.963824 11.185246 0.577089 C 8.025125 -0.944399 7.154648 0.093991 C 7.210886 1.153487 7.314699 0.094521 C 6.813950 -1.422995 6.705039 -0.203255 C 5.973291 0.759465 6.829659 -0.212923 C 5.738003 -0.532936 6.573088 0.186616 C 4.279887 -0.958675 6.727763 -0.245220 C -1.499998 3.777995 8.812947 0.572581 C -2.026258 5.177931 8.700179 -0.018859 C -1.373541 6.204209 9.330609 -0.169457 C -3.180383 5.455748 7.941463 -0.121254 C -1.820138 7.528213 9.208432 0.083064 C -3.641573 6.718079 7.798517 -0.137497 C -2.984448 7.805203 8.442386 0.080696 C -1.143597 8.615359 9.830310 -0.143231 C -1.573944 9.889543 9.673924 -0.115427 C -3.425363 9.138820 8.316545 -0.169404 C -2.744984 10.171254 8.920096 -0.012556 C 0.258835 -0.952135 8.780815 0.577084 C 2.708603 2.550669 11.540779 0.094017 C 3.522842 2.863053 9.460116 0.094561 C 3.919778 2.882072 12.107677 -0.203230 C 4.760437 3.247875 9.952486 -0.212910 C 4.995725 3.209415 11.269547 0.186661 C 6.453841 2.963590 11.650005 -0.245225 C 4.391002 7.746967 5.650290 0.571418 C 3.864742 7.324482 6.989710 -0.016297 C 4.517459 7.709861 8.130837 -0.169570 C 2.710617 6.522891 7.091116 -0.121522 C 4.070862 7.295159 9.394140 0.083176 C 2.249427 6.101713 8.289666 -0.136910 C 2.906552 6.486607 9.493103 0.080869 C 4.747403 7.658611 10.592690 -0.142608 C 4.317056 7.221686 11.799793 -0.115617 C 2.465637 6.066186 10.764959 -0.169672 C 3.146016 6.423990 11.906086 -0.010150 C 6.149835 8.771741 1.032390 0.576114 C -3.182397 10.679964 5.062988 0.093954 C -2.368158 8.582078 4.902937 0.094439 C -1.971222 11.158560 5.512597 -0.203210 C -1.130563 8.976100 5.387977 -0.212924 C -0.895275 10.268501 5.644548 0.186461 C 0.562841 10.694240 5.489873 -0.245192 C 6.342726 5.957570 3.404689 0.571422 C 6.868986 4.557634 3.517457 -0.016296 C 6.216269 3.531356 2.887027 -0.169546 C 8.023111 4.279817 4.276173 -0.121538 C 6.662866 2.207352 3.009204 0.083173 C 8.484301 3.017486 4.419119 -0.136882 C 7.827176 1.930362 3.775250 0.080878 C 5.986325 1.120206 2.387326 -0.142600 C 6.416672 -0.153978 2.543712 -0.115599 C 8.268091 0.596745 3.901091 -0.169661 C 7.587712 -0.435689 3.297540 -0.010137 C 4.583893 10.687700 3.436821 0.576114 C 2.134125 7.184896 0.676857 0.093928 C 1.319886 6.872512 2.757520 0.094408 C 0.922950 6.853493 0.109959 -0.203242 C 0.082291 6.487690 2.265150 -0.212951 C -0.152997 6.526150 0.948089 0.186443 C -1.611113 6.771975 0.567631 -0.245194 N 8.208189 0.327768 7.513235 -0.236179 N 2.525539 2.485170 10.220663 -0.236136 N -3.365461 9.407797 4.704401 -0.236202 N 2.317189 7.250395 1.996973 -0.236123 O -0.675355 1.429014 6.601555 -0.533588 O 1.185847 2.239819 7.567482 -0.529016 O -2.091930 0.782741 10.220908 -0.536358 O -0.149089 1.481422 11.122569 -0.521283 O -0.372917 3.619711 9.350768 -0.533574 O -2.234119 2.859196 8.344768 -0.529009 O 1.043658 -0.052571 9.172635 -0.536359 O -0.899183 -0.775477 8.290277 -0.521276 O 5.518083 8.306551 5.616081 -0.532297 O 3.656881 7.495746 4.650154 -0.526238 O 6.934658 8.952824 1.996728 -0.535632 O 4.991817 8.254143 1.095067 -0.519127 O 5.215645 6.115854 2.866868 -0.532252 O 7.076847 6.876369 3.872868 -0.526268 O 3.799070 9.788136 3.045001 -0.535590 O 5.741911 10.511042 3.927359 -0.519138 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 -1.670087 1.001778 8.278548 0.795785 67.709044 0.11679573E+04 0.32695225E+05 14.081923 11.619866 1.343502 2.335306 0.994783 41.964416 103.880225 0.504710 0.433517 -1.132781 -0.064965 -0.024136 -0.029704 0.075401 -0.101637 -0.116802 -0.044364 -0.241039 0.157872 -0.237726 0.106297 0.131429 16.834888 14.795634 -1.505604 -0.887045 18.590243 -0.146922 17.118788 -0.760271 2 Cu 0.621815 1.889662 9.392796 0.795779 67.709325 0.11679628E+04 0.32695457E+05 14.082046 11.619966 1.343430 2.335283 0.994783 41.964422 103.880767 0.504703 0.433523 -1.132776 0.064959 0.023564 0.030156 0.075395 -0.091160 -0.125139 -0.048980 -0.220836 0.218421 -0.237709 0.106305 0.131404 16.835038 14.795698 -0.528512 -1.665724 17.256248 -0.452519 18.453167 -0.760156 3 Cu 6.512815 8.733787 3.939088 0.789347 68.085292 0.11758621E+04 0.32984772E+05 14.159538 11.682366 1.319206 2.326934 0.994643 42.091232 104.433494 0.501664 0.435248 -1.131218 0.064583 0.024165 0.029452 0.074982 -0.102380 -0.116909 -0.044500 -0.242160 0.156515 -0.238478 0.105920 0.132558 16.928562 14.887257 -1.507001 -0.883342 18.685108 -0.144648 17.213320 -0.704005 4 Cu 4.220913 7.845903 2.824840 0.788733 68.116764 0.11764931E+04 0.33008423E+05 14.167107 11.688290 1.317512 2.326287 0.994633 42.100947 104.482764 0.501334 0.435456 -1.131030 -0.064642 -0.023335 -0.030159 0.075051 -0.091171 -0.126068 -0.049464 -0.220997 0.220956 -0.238747 0.105945 0.132802 16.937943 14.895473 -0.524737 -1.667118 17.359140 -0.450739 18.559215 0.738979 5 H -0.427164 1.481656 4.152774 0.124137 0.947676 0.67808731E+01 0.64855507E+02 1.683980 1.591317 -1.118088 2.358655 0.995904 3.635896 10.560105 0.457284 1.400423 -0.682643 -0.029273 -0.022577 0.002106 0.037028 0.011381 0.002840 0.001051 0.003986 -0.000782 -0.011520 -0.000812 0.012332 1.724806 1.975147 0.377193 -0.110348 1.646657 -0.120877 1.552616 -0.000204 6 H 2.586823 3.455421 5.899896 0.114078 1.044855 0.74904378E+01 0.72280623E+02 1.691919 1.592046 -1.017155 2.395352 0.997848 3.466311 9.597159 0.500214 1.268923 -0.710970 0.020287 0.011308 0.029622 0.037642 0.010846 0.005633 0.001600 0.015368 0.008381 -0.014772 0.000095 0.014677 1.736578 1.549134 0.129432 0.301088 1.474562 0.142586 2.186038 -0.000197 7 H 3.343573 4.181771 3.888874 0.123175 0.967733 0.68575680E+01 0.65538392E+02 1.686322 1.585130 -1.046494 2.393407 0.996636 3.552435 10.193661 0.466433 1.374014 -0.688363 0.028951 0.024793 0.001201 0.038135 0.012353 0.004668 0.000961 0.005771 0.028268 -0.017573 0.004470 0.013103 1.729594 2.026042 0.433160 -0.091661 1.678205 -0.062278 1.484536 -0.000053 8 H -0.656059 1.530837 1.672594 0.120830 1.042160 0.75062685E+01 0.71811543E+02 1.640597 1.559871 -0.811352 2.501526 0.999482 3.230177 8.642693 0.526686 1.215582 -0.725251 -0.029539 -0.022880 -0.000731 0.037371 0.014176 0.004427 -0.002009 0.007899 0.025837 -0.019673 0.007480 0.012193 1.652164 1.874622 0.437421 -0.087413 1.628973 -0.063730 1.452898 -0.000092 9 H -3.418575 -0.509938 11.868212 0.122436 1.073121 0.78210011E+01 0.75291970E+02 1.646332 1.571449 -0.914674 2.450348 0.998942 3.225132 8.543455 0.537341 1.184049 -0.732968 -0.022113 -0.010531 -0.032799 0.040935 0.012306 0.007755 0.003221 0.015543 0.012937 -0.016757 -0.000880 0.017636 1.660128 1.517220 0.122631 0.281147 1.411029 0.127151 2.052134 -0.000134 10 H 3.139094 4.197413 1.385480 0.127853 0.907236 0.65432978E+01 0.62204544E+02 1.652632 1.576805 -1.252113 2.300975 0.994134 3.653476 10.677851 0.452158 1.424920 -0.677758 0.030466 0.022586 -0.002534 0.038010 0.010832 0.000822 -0.000236 0.008439 -0.003928 -0.011015 -0.001286 0.012301 1.687232 1.919336 0.322561 -0.061476 1.566235 -0.087968 1.576126 -0.000254 11 H 8.744214 -1.531331 7.210849 0.096743 1.026464 0.71559103E+01 0.69044699E+02 1.743779 1.609667 -1.044133 2.382431 0.996768 3.660120 10.514500 0.467522 1.357809 -0.691177 0.036795 -0.029331 -0.001730 0.047086 -0.007624 0.000333 0.003621 -0.005566 -0.034017 -0.012201 -0.001892 0.014093 1.814151 2.165365 -0.487937 0.130318 1.889967 -0.031531 1.387122 -0.000028 12 H 7.340993 2.052805 7.508959 0.083971 1.135121 0.80497755E+01 0.79290469E+02 1.800823 1.658505 -1.018691 2.380661 0.997524 3.673494 10.361436 0.485275 1.281389 -0.707435 0.006371 0.041708 0.006572 0.042700 -0.006720 0.006731 0.001445 -0.013171 -0.040819 -0.016865 0.000594 0.016271 1.869987 1.592521 0.254350 0.080204 2.491645 0.313593 1.525796 -0.000033 13 H 3.242354 10.211188 6.491230 0.121305 0.953679 0.69071263E+01 0.66318416E+02 1.680430 1.599166 -1.198667 2.315650 0.994844 3.675988 10.670851 0.459461 1.388420 -0.684630 -0.001936 -0.030965 -0.012202 0.033338 0.000231 0.001103 0.008589 0.002163 -0.032229 -0.014679 0.006262 0.008417 1.710541 1.503603 0.042204 0.053727 2.260621 0.196100 1.367399 -0.000034 14 H 5.306412 1.393147 6.684269 0.124602 0.953759 0.68576400E+01 0.64442128E+02 1.568190 1.508498 -0.794980 2.504343 0.999784 3.244657 8.736935 0.523799 1.244360 -0.717646 -0.021598 0.022088 -0.010053 0.032487 -0.002712 0.007960 0.000273 -0.007753 -0.043792 -0.017662 0.005413 0.012248 1.577447 1.773454 -0.331802 0.073856 1.673546 -0.035163 1.285341 -0.000032 15 H 4.149411 -1.464147 7.546834 0.133060 0.977349 0.76789479E+01 0.74143080E+02 1.596481 1.596311 -0.697686 2.548339 0.999844 3.285701 8.933995 0.509768 1.244414 -0.718478 -0.003811 -0.015741 0.022811 0.027976 -0.002140 0.001490 -0.001748 -0.007722 0.021725 -0.008103 0.000198 0.007905 1.571373 1.461675 0.122142 -0.130120 1.494162 -0.278731 1.758282 0.000016 16 H 3.689340 -0.189815 6.733139 0.126421 0.915127 0.68832293E+01 0.65461693E+02 1.596929 1.564024 -0.783712 2.511765 0.998838 3.434664 9.645807 0.483265 1.332680 -0.697702 -0.017507 0.020541 -0.001480 0.027029 -0.003986 0.000833 0.000403 -0.002234 -0.005163 -0.003697 -0.001309 0.005005 1.602089 1.792569 -0.262885 0.022825 1.727867 0.053787 1.285831 0.000006 17 H -0.621108 6.018429 9.846193 0.124149 0.947640 0.67805553E+01 0.64851745E+02 1.683944 1.591285 -1.118080 2.358668 0.995905 3.635809 10.559813 0.457286 1.400431 -0.682642 0.029273 -0.007095 0.021539 0.037030 0.000228 0.011728 0.001294 0.002923 -0.003974 -0.011519 -0.000813 0.012333 1.724768 1.975101 -0.191772 0.343022 1.609881 -0.129288 1.589323 -0.000210 18 H -3.635095 4.756093 7.532173 0.114093 1.044839 0.74902930E+01 0.72278884E+02 1.691900 1.592029 -1.017171 2.395349 0.997848 3.466278 9.597048 0.500217 1.268921 -0.710971 -0.020288 -0.026351 -0.017637 0.037643 0.003070 0.011829 0.004025 0.004782 -0.023379 -0.014772 0.000095 0.014677 1.736559 1.549116 0.264585 0.193385 2.088485 0.283206 1.572075 -0.000193 19 H -4.391845 6.878523 7.273159 0.123181 0.967759 0.68578150E+01 0.65541410E+02 1.686355 1.585160 -1.046539 2.393381 0.996635 3.552515 10.193976 0.466428 1.374015 -0.688362 -0.028952 0.004363 -0.024432 0.038134 0.001792 0.013084 0.004571 -0.009983 -0.018994 -0.017574 0.004470 0.013105 1.729628 2.026084 -0.186064 0.401770 1.521329 -0.098220 1.641473 -0.000071 20 H -0.392213 8.446982 10.352003 0.120852 1.042108 0.75057887E+01 0.71805758E+02 1.640538 1.559817 -0.811302 2.501557 0.999482 3.230072 8.642322 0.526697 1.215576 -0.725252 0.029540 -0.004397 0.022466 0.037372 0.001150 0.014807 0.001861 -0.009000 -0.024866 -0.019672 0.007480 0.012192 1.652104 1.874550 -0.182859 0.406840 1.489362 -0.095691 1.592399 -0.000093 21 H 2.370303 -1.946907 10.064889 0.122458 1.073098 0.78207813E+01 0.75289274E+02 1.646300 1.571420 -0.914652 2.450362 0.998942 3.225085 8.543279 0.537350 1.184039 -0.732970 0.022113 0.029620 0.017588 0.040935 0.004812 0.013727 0.005999 0.003417 -0.023449 -0.016756 -0.000881 0.017637 1.660095 1.517193 0.246664 0.182301 1.964787 0.253993 1.498305 -0.000134 22 H -4.187366 9.322215 7.816844 0.127860 0.907237 0.65433112E+01 0.62204710E+02 1.652632 1.576805 -1.252119 2.300972 0.994133 3.653484 10.677881 0.452158 1.424918 -0.677758 -0.030468 0.007514 -0.021447 0.038009 -0.001617 0.010741 0.000279 0.006194 -0.010665 -0.011013 -0.001287 0.012300 1.687232 1.919334 -0.131943 0.300691 1.613924 -0.077045 1.528437 -0.000275 23 H 1.989514 2.364842 12.100347 0.096762 1.026389 0.71552808E+01 0.69037237E+02 1.743714 1.609612 -1.044152 2.382441 0.996769 3.659958 10.513994 0.467522 1.357836 -0.691172 -0.036800 -0.004860 0.028979 0.047092 0.002026 -0.007359 -0.001048 0.014814 0.027123 -0.012200 -0.001894 0.014094 1.814082 2.165278 0.235957 -0.446500 1.425866 -0.137816 1.851103 -0.000005 24 H 3.392735 2.874486 8.540128 0.083985 1.135061 0.80492510E+01 0.79284195E+02 1.800782 1.658469 -1.018699 2.380674 0.997524 3.673376 10.361109 0.485271 1.281417 -0.707430 -0.006371 0.002906 -0.042127 0.042705 0.008060 -0.005048 -0.004574 0.013105 0.038019 -0.016864 0.000592 0.016272 1.869945 1.592483 0.021389 0.265829 1.437415 0.072126 2.579935 -0.000035 25 H 7.491374 5.688045 0.814916 0.121317 0.953657 0.69069353E+01 0.66316239E+02 1.680416 1.599154 -1.198701 2.315643 0.994844 3.675946 10.670762 0.459458 1.388437 -0.684626 0.001936 0.004981 0.032909 0.033340 0.001023 0.000472 0.004462 0.020183 0.021836 -0.014678 0.006261 0.008417 1.710527 1.503592 0.042948 0.053133 1.326560 -0.017846 2.301428 -0.000017 26 H 5.427316 3.531077 9.367262 0.124625 0.953705 0.68571688E+01 0.64436716E+02 1.568146 1.508459 -0.794961 2.504369 0.999784 3.244547 8.736627 0.523799 1.244380 -0.717642 0.021600 0.014729 -0.019289 0.032489 0.008364 -0.000867 -0.005363 0.016852 0.030028 -0.017660 0.005412 0.012249 1.577402 1.773399 0.146065 -0.306923 1.319965 -0.116138 1.638842 -0.000030 27 H 6.584317 2.052339 11.959844 0.133073 0.977304 0.76784995E+01 0.74137759E+02 1.596442 1.596274 -0.697707 2.548342 0.999844 3.285609 8.933721 0.509769 1.244429 -0.718475 0.003817 -0.025751 0.010252 0.027979 0.001930 -0.001754 -0.000050 -0.015134 -0.000516 -0.008103 0.000198 0.007904 1.571336 1.461641 -0.154100 0.090002 1.866391 -0.193452 1.385975 0.000013 28 H 7.044388 3.130013 10.899353 0.126431 0.915095 0.68829380E+01 0.65458315E+02 1.596903 1.564000 -0.783722 2.511770 0.998838 3.434598 9.645618 0.483264 1.332695 -0.697699 0.017512 0.006027 -0.019689 0.027031 0.001701 -0.003699 -0.000442 0.001456 0.005905 -0.003696 -0.001309 0.005005 1.602062 1.792536 0.080940 -0.251145 1.284437 -0.047774 1.729215 0.000012 29 H 5.269892 8.253909 8.064862 0.124453 0.947421 0.67790114E+01 0.64837668E+02 1.684130 1.591448 -1.120668 2.357661 0.995890 3.635897 10.562456 0.457083 1.401038 -0.682522 0.029337 0.022583 -0.002046 0.037079 0.011347 0.002835 0.001085 0.003966 -0.001071 -0.011432 -0.000915 0.012347 1.724966 1.975367 0.377225 -0.110363 1.646789 -0.120890 1.552742 -0.000193 30 H 2.255905 6.280144 6.317740 0.114462 1.043846 0.74817034E+01 0.72177918E+02 1.691134 1.591359 -1.018728 2.394927 0.997843 3.464362 9.591683 0.500190 1.269308 -0.710891 -0.020383 -0.011360 -0.029632 0.037717 0.010794 0.005663 0.001640 0.015406 0.008335 -0.014729 0.000038 0.014691 1.735750 1.548460 0.129331 0.300878 1.473955 0.142497 2.184835 0.000211 31 H 1.499155 5.553794 8.328762 0.123482 0.966377 0.68455426E+01 0.65394822E+02 1.684827 1.583816 -1.045878 2.393954 0.996654 3.549309 10.182491 0.466592 1.374147 -0.688346 -0.029008 -0.024808 -0.001214 0.038189 0.012372 0.004660 0.000950 0.005751 0.028257 -0.017588 0.004493 0.013095 1.728012 2.024077 0.432559 -0.091516 1.676699 -0.062166 1.483259 -0.000059 32 H 5.498787 8.204728 10.545042 0.121145 1.040856 0.74943551E+01 0.71670120E+02 1.639420 1.558795 -0.810332 2.502297 0.999491 3.227445 8.634130 0.526778 1.215836 -0.725202 0.029592 0.022912 0.000727 0.037432 0.014169 0.004426 -0.002016 0.007887 0.025776 -0.019657 0.007476 0.012182 1.650968 1.873243 0.436995 -0.087331 1.627821 -0.063661 1.451840 0.000104 33 H 8.261303 10.245503 0.349424 0.122809 1.072258 0.78132587E+01 0.75200157E+02 1.645618 1.570809 -0.916126 2.449936 0.998939 3.223325 8.538186 0.537370 1.184257 -0.732923 0.022192 0.010585 0.032802 0.040994 0.012261 0.007787 0.003291 0.015580 0.012786 -0.016697 -0.000978 0.017676 1.659386 1.516605 0.122548 0.280982 1.410478 0.127086 2.051077 -0.000143 34 H 1.703634 5.538152 10.832156 0.128185 0.906618 0.65380268E+01 0.62145005E+02 1.652240 1.576456 -1.253702 2.300480 0.994131 3.652326 10.675414 0.452062 1.425438 -0.677662 -0.030547 -0.022559 0.002478 0.038055 0.010818 0.000805 -0.000174 0.008458 -0.004254 -0.010943 -0.001404 0.012347 1.686809 1.918858 0.322427 -0.061421 1.565862 -0.087917 1.575706 0.000254 35 H -3.901486 11.266896 5.006787 0.096586 1.026918 0.71597513E+01 0.69089227E+02 1.744081 1.609939 -1.043713 2.382487 0.996775 3.660839 10.516239 0.467565 1.357539 -0.691230 -0.036740 0.029321 0.001761 0.047039 -0.007611 0.000331 0.003642 -0.005667 -0.033979 -0.012195 -0.001902 0.014097 1.814467 2.165736 -0.488050 0.130346 1.890335 -0.031534 1.387331 0.000006 36 H -2.498265 7.682760 4.708677 0.083785 1.135920 0.80569556E+01 0.79378618E+02 1.801579 1.659178 -1.019102 2.380302 0.997520 3.675210 10.367301 0.485207 1.281287 -0.707452 -0.006353 -0.041664 -0.006533 0.042649 -0.006744 0.006730 0.001425 -0.013155 -0.040817 -0.016861 0.000576 0.016285 1.870777 1.593188 0.254481 0.080256 2.492751 0.313764 1.526393 0.000002 37 H 1.600374 -0.475623 5.726406 0.121319 0.953374 0.69042144E+01 0.66282840E+02 1.680031 1.598798 -1.198130 2.315926 0.994852 3.675212 10.667654 0.459531 1.388367 -0.684643 0.001901 0.030977 0.012213 0.033352 0.000217 0.001109 0.008600 0.002171 -0.032256 -0.014696 0.006278 0.008418 1.710136 1.503252 0.042198 0.053707 2.260047 0.196024 1.367110 0.000009 38 H -0.463684 8.342418 5.533367 0.124524 0.953922 0.68592005E+01 0.64460283E+02 1.568335 1.508642 -0.794811 2.504354 0.999784 3.245134 8.738379 0.523790 1.244314 -0.717655 0.021563 -0.022096 0.010056 0.032471 -0.002710 0.007959 0.000267 -0.007770 -0.043794 -0.017662 0.005407 0.012255 1.577595 1.773652 -0.331813 0.073866 1.673675 -0.035161 1.285458 -0.000016 39 H 0.693317 11.199712 4.670802 0.132991 0.977388 0.76792600E+01 0.74146099E+02 1.596461 1.596294 -0.697265 2.548504 0.999845 3.285747 8.933826 0.509799 1.244336 -0.718497 0.003762 0.015736 -0.022828 0.027980 -0.002128 0.001501 -0.001760 -0.007753 0.021802 -0.008126 0.000190 0.007936 1.571353 1.461658 0.122127 -0.130102 1.494169 -0.278733 1.758232 0.000022 40 H 1.153388 9.925380 5.484497 0.126322 0.915666 0.68886163E+01 0.65526984E+02 1.597640 1.564697 -0.784333 2.511390 0.998831 3.436201 9.651758 0.483123 1.332784 -0.697675 0.017459 -0.020547 0.001474 0.027003 -0.003980 0.000854 0.000408 -0.002247 -0.005124 -0.003711 -0.001283 0.004995 1.602812 1.793476 -0.263044 0.022840 1.728628 0.053837 1.286331 -0.000003 41 H 5.463836 3.717136 2.371443 0.124456 0.947421 0.67790132E+01 0.64837758E+02 1.684137 1.591454 -1.120717 2.357641 0.995890 3.635900 10.562507 0.457079 1.401048 -0.682520 -0.029341 0.007036 -0.021554 0.037081 0.000231 0.011694 0.001291 0.003065 -0.003775 -0.011431 -0.000917 0.012348 1.724973 1.975379 -0.191802 0.343067 1.610054 -0.129307 1.589488 0.000216 42 H 8.477823 4.979472 4.685463 0.114462 1.043849 0.74817304E+01 0.72178230E+02 1.691135 1.591360 -1.018673 2.394949 0.997844 3.464372 9.591708 0.500191 1.269305 -0.710891 0.020385 0.026345 0.017689 0.037716 0.003109 0.011786 0.004059 0.004840 -0.023367 -0.014731 0.000040 0.014690 1.735751 1.548462 0.264407 0.193244 2.087374 0.283001 1.571417 -0.000179 43 H 9.234573 2.857042 4.944477 0.123483 0.966357 0.68453611E+01 0.65392640E+02 1.684805 1.583796 -1.045860 2.393966 0.996655 3.549255 10.182294 0.466595 1.374148 -0.688345 0.029009 -0.004356 0.024453 0.038190 0.001780 0.013100 0.004555 -0.009991 -0.018971 -0.017588 0.004493 0.013094 1.727989 2.024050 -0.185782 0.401200 1.519941 -0.098066 1.639976 0.000090 44 H 5.234941 1.288583 1.865633 0.121140 1.040862 0.74944039E+01 0.71670746E+02 1.639433 1.558806 -0.810354 2.502289 0.999491 3.227444 8.634154 0.526773 1.215845 -0.725201 -0.029596 0.004407 -0.022493 0.037434 0.001151 0.014800 0.001848 -0.008982 -0.024835 -0.019657 0.007475 0.012182 1.650981 1.873260 -0.182697 0.406473 1.488330 -0.095615 1.591351 -0.000087 45 H 2.472425 11.682472 2.152747 0.122811 1.072235 0.78130397E+01 0.75197498E+02 1.645594 1.570787 -0.916133 2.449938 0.998939 3.223273 8.538008 0.537374 1.184257 -0.732923 -0.022194 -0.029613 -0.017640 0.040996 0.004854 0.013689 0.006051 0.003539 -0.023342 -0.016696 -0.000981 0.017677 1.659362 1.516582 0.246524 0.182185 1.963797 0.253827 1.497706 0.000170 46 H 9.030094 0.413350 4.400792 0.128187 0.906595 0.65378160E+01 0.62142446E+02 1.652209 1.576428 -1.253652 2.300507 0.994132 3.652253 10.675123 0.452068 1.425433 -0.677663 0.030546 -0.007451 0.021439 0.038055 -0.001633 0.010724 0.000301 0.006383 -0.010480 -0.010945 -0.001401 0.012346 1.686777 1.918822 -0.131854 0.300567 1.613450 -0.077007 1.528059 -0.000259 47 H 2.853214 7.370723 0.117289 0.096571 1.026941 0.71599535E+01 0.69091649E+02 1.744105 1.609961 -1.043724 2.382476 0.996775 3.660894 10.516424 0.467562 1.357537 -0.691230 0.036741 0.004829 -0.028967 0.047035 0.002022 -0.007342 -0.001034 0.014752 0.027283 -0.012196 -0.001899 0.014095 1.814494 2.165772 0.236028 -0.446634 1.426149 -0.137863 1.851560 0.000018 48 H 1.449993 6.861079 3.677508 0.083770 1.135920 0.80569559E+01 0.79378558E+02 1.801575 1.659176 -1.019115 2.380293 0.997521 3.675207 10.367261 0.485209 1.281284 -0.707453 0.006359 -0.002933 0.042067 0.042646 0.008066 -0.005071 -0.004589 0.013107 0.037957 -0.016860 0.000578 0.016282 1.870773 1.593188 0.021413 0.265977 1.437993 0.072171 2.581139 0.000028 49 H -2.648646 4.047520 11.402720 0.121299 0.953432 0.69047434E+01 0.66289124E+02 1.680088 1.598851 -1.198131 2.315910 0.994851 3.675361 10.668150 0.459528 1.388352 -0.684645 -0.001898 -0.004990 -0.032920 0.033350 0.001034 0.000458 0.004469 0.020210 0.021852 -0.014698 0.006280 0.008418 1.710196 1.503303 0.042932 0.053126 1.326340 -0.017853 2.300945 0.000059 50 H -0.584588 6.204488 2.850374 0.124497 0.953985 0.68597759E+01 0.64467017E+02 1.568399 1.508701 -0.794836 2.504326 0.999784 3.245281 8.738853 0.523783 1.244307 -0.717656 -0.021558 -0.014738 0.019293 0.032468 0.008363 -0.000863 -0.005371 0.016843 0.030050 -0.017663 0.005408 0.012255 1.577660 1.773730 0.146094 -0.306963 1.320163 -0.116151 1.639087 0.000034 51 H -1.741589 7.683226 0.257792 0.132990 0.977434 0.76797493E+01 0.74152103E+02 1.596515 1.596347 -0.697290 2.548485 0.999845 3.285864 8.934260 0.509789 1.244340 -0.718495 -0.003755 0.025766 -0.010240 0.027979 0.001940 -0.001740 -0.000054 -0.015196 -0.000518 -0.008127 0.000190 0.007937 1.571406 1.461708 -0.154094 0.090002 1.866456 -0.193485 1.386054 -0.000006 52 H -2.201660 6.605552 1.318283 0.126315 0.915703 0.68889856E+01 0.65531397E+02 1.597682 1.564737 -0.784355 2.511370 0.998830 3.436308 9.652135 0.483118 1.332781 -0.697675 -0.017453 -0.006025 0.019701 0.027001 0.001722 -0.003689 -0.000434 0.001431 0.005912 -0.003712 -0.001282 0.004994 1.602855 1.793529 0.080997 -0.251312 1.284976 -0.047791 1.730059 0.000013 53 C 0.451726 1.988598 6.567346 0.572583 23.883443 0.25798600E+03 0.53943493E+04 7.703203 5.713763 -0.028003 2.043102 0.999689 22.801318 64.551805 0.617282 0.474547 -1.016446 -0.022789 -0.011142 0.054904 0.060481 -0.052465 0.013334 0.024749 -0.102202 -0.209875 -0.082447 -0.027527 0.109974 9.292869 8.314818 1.997964 -1.547611 5.746156 -1.585589 13.817634 -0.001607 54 C 0.977986 2.411083 5.227926 -0.018862 38.097002 0.43612535E+03 0.10176214E+05 9.763544 6.888940 0.060703 2.021177 0.999341 27.130129 75.614236 0.643289 0.408061 -1.078562 0.023313 0.023061 -0.032766 0.046356 0.003084 0.004865 0.005131 0.009834 -0.017718 -0.009769 -0.001301 0.011070 12.207053 9.807674 3.436227 -2.653781 7.729213 -2.928309 19.084271 -0.010996 55 C 0.325269 2.025704 4.086799 -0.169462 38.334926 0.47880951E+03 0.11579423E+05 10.022085 7.404298 -0.036900 1.952726 0.999472 30.627257 90.512897 0.589856 0.429375 -1.051734 0.008876 0.005571 -0.005875 0.012014 0.004097 -0.000556 0.008064 -0.004818 -0.121646 -0.041580 0.015850 0.025730 11.973047 8.937146 2.528700 -1.401496 7.380893 -2.620646 19.601103 -0.000189 56 C 2.132111 3.212674 5.126520 -0.121264 33.818262 0.42954068E+03 0.10077823E+05 9.075200 6.909232 0.104392 1.999989 0.999646 29.413150 84.738584 0.626408 0.416760 -1.062956 -0.021543 -0.009355 -0.013132 0.026909 0.003594 0.016745 0.015509 0.004846 -0.005489 -0.021733 -0.002844 0.024577 10.469768 9.286046 3.372403 -2.066577 7.543818 -2.378337 14.579440 -0.000755 57 C 0.771866 2.440406 2.823496 0.083054 34.349644 0.40681584E+03 0.93780413E+04 9.274407 6.786998 -0.101828 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2.076954 1.624946 -0.143241 32.856282 0.42551279E+03 0.99360256E+04 8.821304 6.835211 0.190997 2.029197 0.999778 29.265961 83.459540 0.637065 0.411739 -1.068737 0.013723 0.003943 0.002408 0.014480 0.024836 0.001924 -0.001796 0.017644 -0.034147 -0.021333 -0.010721 0.032054 9.857065 7.919426 2.491777 -0.619002 6.587550 -1.529572 15.064218 -0.000475 61 C 0.525672 2.513879 0.417843 -0.115435 32.160845 0.42937883E+03 0.10073057E+05 8.794441 6.942529 0.018464 1.974029 0.999685 29.421062 84.756736 0.620239 0.420946 -1.060306 0.021089 0.009763 0.007146 0.024314 0.007661 0.019794 0.013285 0.015117 0.007543 -0.019351 -0.010524 0.029874 9.758974 8.545784 2.902843 -1.776655 6.963827 -2.148304 13.767310 -0.001058 62 C 2.377091 3.669379 1.452677 -0.169389 38.461041 0.49533239E+03 0.12107041E+05 10.142133 7.597939 -0.228377 1.892406 0.998514 31.071107 92.964566 0.573375 0.437045 -1.044840 -0.010306 -0.001474 0.006120 0.012076 0.003797 -0.003132 0.009017 -0.002109 -0.119064 -0.041224 0.016944 0.024279 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0.032147 0.043507 10.371011 12.628223 -3.774706 2.018816 11.184909 -0.860681 7.299902 -0.049888 134 O -2.234119 2.859196 8.344768 -0.529009 40.909008 0.61087630E+03 0.15180863E+05 9.535491 7.723177 0.154380 2.093365 0.997846 28.004164 75.153750 0.673121 0.366159 -1.131947 0.021868 0.001159 0.006938 0.022971 0.048750 -0.022945 0.013571 -0.053814 0.053346 -0.072450 0.025658 0.046792 11.039816 8.339628 1.740691 1.248121 17.296376 2.734295 7.483444 -0.059128 135 O 1.043658 -0.052571 9.172635 -0.536359 37.354279 0.57560508E+03 0.14091037E+05 8.933569 7.460270 0.295922 2.132021 0.998815 28.007761 74.562916 0.690037 0.362590 -1.134899 -0.011263 -0.007386 -0.001656 0.013570 0.047517 -0.032246 0.010178 -0.039219 0.106320 -0.078442 0.028593 0.049849 10.173947 7.374522 1.616228 0.644539 16.532803 2.558577 6.614516 -0.049456 136 O -0.899183 -0.775477 8.290277 -0.521276 38.389414 0.59110750E+03 0.14583499E+05 9.160419 7.614132 0.090605 2.076267 0.997289 27.872799 74.768556 0.675002 0.367795 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0.14069439E+05 8.926004 7.454350 0.298128 2.132933 0.998806 27.996345 74.514183 0.690525 0.362452 -1.135036 -0.011296 -0.000388 -0.006087 0.012838 -0.042267 0.040416 0.015988 -0.069230 0.026904 -0.080220 0.029739 0.050482 10.164530 7.368910 0.267408 1.718155 5.989876 0.145086 17.134802 -0.044886 140 O 4.991817 8.254143 1.095067 -0.519127 38.297576 0.58939261E+03 0.14530165E+05 9.144301 7.601790 0.092297 2.077413 0.997271 27.838173 74.639518 0.675743 0.367670 -1.129715 0.013450 0.003239 0.011785 0.018173 0.013156 -0.029921 -0.000342 0.002910 -0.159816 -0.063255 0.017551 0.045704 10.381341 12.600282 2.936618 -3.803771 7.285265 -1.543055 11.258475 0.060507 141 O 5.215645 6.115854 2.866868 -0.532252 38.857273 0.61206627E+03 0.15204122E+05 9.170758 7.719031 0.256136 2.127216 0.997110 27.943464 74.754801 0.675437 0.365055 -1.133823 0.015058 0.008142 0.003401 0.017453 -0.027887 -0.007545 -0.022863 0.089126 0.116282 -0.076952 0.033109 0.043842 10.356043 12.610946 -3.767257 2.015936 11.167484 -0.858824 7.289699 0.047918 142 O 7.076847 6.876369 3.872868 -0.526268 40.798133 0.60890516E+03 0.15119260E+05 9.517161 7.709799 0.155573 2.094448 0.997827 27.964054 75.008387 0.673841 0.366073 -1.132043 -0.021942 0.000163 -0.006998 0.023032 0.049310 -0.022706 0.013310 -0.056650 0.053118 -0.073328 0.025314 0.048014 11.016487 8.325087 1.738840 1.246325 17.254886 2.728054 7.469489 -0.053014 143 O 3.799070 9.788136 3.045001 -0.535590 37.315171 0.57485999E+03 0.14067897E+05 8.925651 7.454021 0.298161 2.132965 0.998806 27.995117 74.510351 0.690540 0.362452 -1.135035 0.011278 0.005773 0.001719 0.012786 0.048868 -0.032194 0.009804 -0.042181 0.108172 -0.080275 0.029766 0.050508 10.164145 7.368534 1.615072 0.644229 16.515553 2.556099 6.608349 0.047013 144 O 5.741911 10.511042 3.927359 -0.519138 38.298935 0.58942284E+03 0.14531073E+05 9.144478 7.601993 0.092213 2.077380 0.997270 27.838854 74.641350 0.675735 0.367671 -1.129717 -0.013491 -0.010681 -0.005786 0.018154 -0.032079 0.006147 -0.017370 0.077269 0.063329 -0.063218 0.017537 0.045682 10.381495 12.600463 -4.363320 2.013266 11.732168 -0.524463 6.811855 -0.057669 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.989271 The total net atomic charge of the unit cell is -0.000006 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= 15606 The rms potential error without charges in kcal/mol is= 1.85476 The rms potential error with partial charges in kcal/mol is= 0.64192 The RRMSE value at monopole order= 0.34610 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63730 The RRMSE value at monopole order with cloud penetration is= 0.34360 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52598 The RRMSE value at dipole order= 0.28358 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51200 The RRMSE value at dipole order with cloud penetration= 0.27605 ****************************************************** 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.