128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.752600 0.000000 0.000000 }, { -3.078831 11.342152 0.000000 }, { -0.367781 -0.480924 11.816800 }] Cu -0.924915 8.038637 6.264913 0.594512 Cu 8.184086 1.453732 0.356513 0.594531 H -0.531322 6.064135 8.568362 0.090481 H -1.565137 5.489908 10.554766 0.119442 H 7.687216 8.644376 10.047825 0.135003 H 8.782910 9.115101 8.068511 0.099931 H 5.261248 7.168730 1.046968 0.120541 H 6.234965 7.473807 11.136152 0.114787 H 9.786212 5.997956 0.886260 0.102509 H 8.462617 5.244586 2.648145 0.117199 H 10.292355 1.975597 11.013258 0.090991 H 0.561291 2.983863 11.488293 0.128896 H -0.298356 3.891425 3.513135 0.132620 H 9.451138 2.904184 2.911660 0.094666 H 3.588028 6.053460 4.204417 0.123418 H 1.440586 5.286273 3.714020 0.113444 H 2.884327 3.421262 0.406498 0.113425 H 5.031511 4.188113 0.905167 0.121736 H 7.815148 3.767837 11.092430 0.079861 H 7.498099 4.868552 9.072939 0.124919 H 7.605430 1.265220 7.231882 0.125312 H 7.898360 0.268208 9.295095 0.095015 H 5.181933 3.269082 4.034256 0.123252 H 5.861983 2.317238 6.046657 0.099393 H 8.306325 5.473595 6.747393 0.117571 H 7.632164 6.448508 4.725538 0.126554 H 6.175431 1.316318 2.659962 0.090480 H 5.892087 0.168178 4.646366 0.119463 H 6.512548 9.923779 4.139425 0.135031 H 6.679794 11.104523 2.160111 0.099939 H 5.356188 6.715036 6.955368 0.120540 H 5.763307 8.215592 5.227752 0.114789 H 3.040896 10.775262 6.794660 0.102505 H 2.660580 9.300532 8.556545 0.117200 H -0.605799 10.690915 5.104858 0.090990 H 2.916503 1.563833 5.579893 0.128881 H 3.649790 0.491039 9.421535 0.132586 H 0.142951 9.641414 8.820060 0.094655 H 4.718202 4.808084 10.112817 0.123407 H 4.540374 2.534659 9.622420 0.113416 H 2.362280 3.439402 6.314898 0.113435 H 2.539850 5.712490 6.813567 0.121753 H 1.772803 8.769735 5.184030 0.079846 H 2.918134 8.752114 3.164539 0.124894 H -0.587472 7.911730 1.323482 0.125298 H -1.626404 7.933243 3.386695 0.095010 H 1.613510 5.616899 9.942656 0.123255 H 0.884536 6.504768 0.138257 0.099393 H 3.290316 9.690616 0.838993 0.117546 H 4.040010 8.814473 10.633938 0.126527 C -1.271878 6.580627 8.864491 0.080244 C -1.886508 6.230581 10.055151 -0.204770 C 8.767169 6.967873 10.524869 0.115133 C 8.395208 8.081613 9.757132 -0.177991 C 9.060477 8.360793 8.574270 0.094470 C 6.710408 6.087819 2.011338 0.205646 C 6.178192 6.921003 1.013881 -0.186176 C 6.981580 7.386940 -0.020089 -0.101457 C 7.971559 6.557290 11.706431 0.030045 C 8.865864 6.234776 0.911430 -0.126616 C 8.074962 5.773487 1.962180 -0.191876 C 10.825497 2.751131 0.084136 0.090195 C 0.292996 3.338427 0.365612 -0.192760 C 0.594496 3.748357 1.672077 0.116149 C -0.427229 3.594427 2.620021 -0.183605 C 10.123926 3.006012 2.248973 0.092029 C 4.516677 5.188794 2.606077 0.187787 C 3.442712 5.516428 3.434789 -0.170478 C 2.164210 5.062996 3.141496 -0.115132 C 1.935902 4.274207 2.000230 0.038686 C 3.023165 3.956587 1.179080 -0.117793 C 4.304328 4.409809 1.474737 -0.169288 C 7.759959 3.254605 10.295387 0.070034 C 7.567394 3.921507 9.091846 -0.186820 C 7.477347 3.182271 7.909102 0.128231 C 7.628460 1.804021 8.013799 -0.190000 C 7.811970 1.213183 9.249009 0.097924 C 6.330092 4.962253 4.187165 0.191227 C 5.809416 3.721690 4.584682 -0.199000 C 6.215067 3.159767 5.783851 -0.126705 C 7.134145 3.807105 6.616108 0.040938 C 7.666438 5.031201 6.202402 -0.107961 C 7.267981 5.613290 4.995434 -0.169257 C 6.867889 0.736932 2.956091 0.080247 C 6.691083 0.052066 4.146751 -0.204746 C 4.611679 10.526822 4.616469 0.115146 C 5.783967 10.459617 3.848732 -0.177973 C 5.879116 11.174790 2.665870 0.094475 C 3.933390 7.830419 7.919738 0.205653 C 4.876901 7.535059 6.922281 -0.186171 C 5.116102 8.432452 5.888311 -0.101448 C 4.423862 9.651437 5.798031 0.030036 C 3.510550 9.949096 6.819830 -0.126616 C 3.272563 9.064971 7.870580 -0.191866 C -0.364798 10.927680 5.992536 0.090189 C 2.961189 0.916870 6.274012 -0.192781 C 3.277818 1.315230 7.580477 0.116137 C 3.396926 0.288862 8.528421 -0.183633 C 0.064972 10.317382 8.157373 0.092018 C 3.640455 5.477783 8.514477 0.187783 C 4.237993 4.527157 9.343189 -0.170493 C 4.135326 3.174519 9.049896 -0.115154 C 3.433895 2.747545 7.908630 0.038691 C 2.842537 3.713630 7.087480 -0.117788 C 2.944305 5.068780 7.383137 -0.169281 C 1.291953 8.582022 4.386987 0.070022 C 1.986011 8.570890 3.183446 -0.186853 C 1.296181 8.290331 2.000702 0.128214 C -0.073521 8.075106 2.105399 -0.190029 C -0.691799 8.097424 3.340609 0.097921 C 2.946765 7.168520 10.095565 0.191236 C 1.885929 6.341038 10.493082 -0.198990 C 1.237362 6.585315 11.692251 -0.126703 C 1.989102 8.122802 0.707708 0.040953 C 3.031003 8.957182 0.294002 -0.107980 C 3.329366 8.244207 10.903834 -0.169272 N -1.676353 7.621422 8.105498 -0.209633 N 9.859777 2.574847 1.007264 -0.236719 N 7.871754 1.923298 10.386495 -0.184951 N 5.845555 5.568863 2.996386 -0.164776 N 7.978296 0.619239 2.197098 -0.209633 N -0.281936 9.949505 6.915664 -0.236704 N -0.022146 8.341149 4.478095 -0.184945 N 3.659124 6.859819 8.904786 -0.164774 Cl -0.465953 5.816432 5.853688 -0.543918 Cl 8.693153 8.905829 5.387752 -0.626622 Cl 5.551474 0.833590 11.762088 -0.543666 Cl 6.133564 10.482153 11.296152 -0.626501 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 -0.924915 8.038637 6.264913 0.594512 81.311780 0.14870563E+04 0.44568216E+05 16.252081 13.359932 0.966465 2.158018 0.994163 47.634700 125.184774 0.454042 0.450103 -1.113408 -0.060678 -0.035538 -0.041886 0.081849 -0.035928 -0.001594 0.000460 -0.031512 -0.056171 -0.029973 -0.018643 0.048616 19.229842 16.136374 2.381633 -7.451118 17.360312 0.085501 24.192840 0.703598 2 Cu 8.184086 1.453732 0.356513 0.594531 81.306955 0.14869647E+04 0.44564484E+05 16.251033 13.359216 0.966479 2.158043 0.994162 47.634297 125.179547 0.454073 0.450083 -1.113428 -0.018404 -0.067816 -0.041848 0.081786 -0.023106 0.000822 -0.001315 0.063324 -0.056350 -0.029894 -0.018715 0.048609 19.228419 16.070759 2.364023 2.034291 17.423472 -7.167895 24.191024 0.703277 3 H -0.531322 6.064135 8.568362 0.090481 1.314069 0.10080204E+02 0.10543904E+03 2.011220 1.876899 -1.412433 2.195620 0.992279 3.980012 11.714909 0.446817 1.310521 -0.700765 0.036567 -0.030235 -0.012380 0.049036 -0.013282 -0.003295 -0.012729 -0.003966 -0.023803 -0.020250 0.000485 0.019764 2.058561 2.528283 -0.474408 -0.320536 1.802221 0.145095 1.845181 0.000397 4 H -1.565137 5.489908 10.554766 0.119442 1.027658 0.76953043E+01 0.75723120E+02 1.752135 1.676772 -1.226071 2.299676 0.994158 3.733302 10.883499 0.454308 1.370104 -0.688595 0.012364 -0.026663 0.015902 0.033417 -0.012091 -0.007933 -0.004182 0.003191 -0.001940 -0.016421 0.002992 0.013429 1.772115 1.668873 -0.149352 0.137474 1.852891 -0.383437 1.794582 0.000455 5 H 7.687216 8.644376 10.047825 0.135003 1.060736 0.77487482E+01 0.76608133E+02 1.801375 1.688585 -1.432456 2.206892 0.992405 3.847351 11.351902 0.448970 1.379893 -0.685333 -0.026542 0.022284 0.011156 0.036408 -0.006564 -0.005305 -0.008166 0.001075 0.010055 -0.013710 0.004474 0.009235 1.842398 2.064785 -0.404017 -0.356211 1.831210 0.121527 1.631198 0.000706 6 H 8.782910 9.115101 8.068511 0.099931 1.416970 0.11077791E+02 0.11828533E+03 2.106116 1.964029 -1.286865 2.262917 0.993953 3.889223 11.453614 0.439293 1.305791 -0.703502 -0.020495 0.041401 -0.022162 0.051237 -0.012510 -0.007639 -0.003685 -0.010790 -0.031451 -0.017924 -0.000988 0.018913 2.145522 1.832895 -0.187997 0.087185 2.448613 -0.609364 2.155058 0.000767 7 H 5.261248 7.168730 1.046968 0.120541 1.006590 0.74302757E+01 0.72790900E+02 1.750934 1.662687 -1.341902 2.239092 0.994103 3.859734 11.386522 0.448112 1.395234 -0.682520 -0.032742 0.013465 0.000872 0.035413 -0.003855 -0.003769 -0.003373 0.014523 0.004254 -0.010462 0.001682 0.008780 1.801196 2.370189 -0.254241 -0.054051 1.517818 -0.085998 1.515581 0.000001 8 H 6.234965 7.473807 11.136152 0.114787 1.019215 0.75063164E+01 0.73889927E+02 1.782075 1.684272 -1.345498 2.241040 0.992637 3.908158 11.642666 0.439055 1.417193 -0.678327 -0.016559 0.026928 -0.025779 0.040791 -0.004844 0.001340 -0.010438 0.011910 0.018885 -0.015163 0.002389 0.012774 1.825213 1.792902 -0.206684 0.158440 1.781685 -0.409769 1.901052 0.000122 9 H 9.786212 5.997956 0.886260 0.102509 1.014447 0.73778002E+01 0.72130861E+02 1.759572 1.656095 -1.236916 2.283011 0.993090 3.889056 11.452091 0.449404 1.394038 -0.682837 0.034335 -0.008803 0.001566 0.035480 -0.004274 -0.002526 -0.006505 0.016490 0.003181 -0.013185 0.004271 0.008914 1.823622 2.446353 -0.103433 -0.022865 1.476286 -0.027209 1.548228 0.000018 10 H 8.462617 5.244586 2.648145 0.117199 1.012358 0.75969434E+01 0.74833091E+02 1.756698 1.680813 -1.325745 2.243671 0.994195 3.888562 11.500841 0.445882 1.394541 -0.682646 0.017997 -0.016245 0.026005 0.035554 -0.002204 0.005425 -0.010177 0.012489 -0.001125 -0.013906 0.001302 0.012604 1.789541 1.726231 -0.208511 0.126616 1.651798 -0.343088 1.990593 -0.000033 11 H 10.292355 1.975597 11.013258 0.090991 1.403663 0.10784411E+02 0.11378301E+03 2.047942 1.901725 -1.266967 2.263284 0.994951 3.835024 11.035539 0.461631 1.257564 -0.713894 -0.000453 -0.015572 -0.050930 0.053260 0.006758 -0.009740 0.001922 0.016294 0.073842 -0.023476 -0.004126 0.027602 2.107590 1.932181 0.195016 0.447644 1.773306 0.395121 2.617282 0.000438 12 H 0.561291 2.983863 11.488293 0.128896 0.986687 0.71161438E+01 0.67373653E+02 1.596469 1.529939 -0.824908 2.492793 0.999504 3.232408 8.686307 0.524477 1.233487 -0.720494 0.023837 0.004280 -0.028984 0.037770 0.007636 -0.004342 0.002269 0.009218 0.037763 -0.015816 0.002010 0.013806 1.606666 1.872523 0.151130 -0.280635 1.329480 -0.061585 1.617995 0.000236 13 H -0.298356 3.891425 3.513135 0.132620 1.120597 0.84358424E+01 0.84173832E+02 1.794731 1.708503 -1.287622 2.272881 0.994945 3.613290 10.298284 0.473067 1.297581 -0.704366 0.004957 0.011530 0.035025 0.037205 0.006550 -0.000700 0.000791 0.017606 0.023508 -0.014932 0.006881 0.008050 1.807141 1.687179 0.155458 0.185872 1.539866 0.292613 2.194379 0.000985 14 H 9.451138 2.904184 2.911660 0.094666 1.156649 0.85203734E+01 0.85011186E+02 1.826086 1.711428 -0.912468 2.439643 0.997959 3.583551 10.127962 0.476210 1.289110 -0.707331 -0.032122 -0.003711 0.039306 0.050897 0.005272 -0.008962 0.003961 0.018203 0.043553 -0.019001 -0.000191 0.019192 1.874644 2.143470 0.196340 -0.532269 1.590162 -0.119116 1.890299 0.000386 15 H 3.588028 6.053460 4.204417 0.123418 0.920905 0.67703193E+01 0.64822178E+02 1.657699 1.594906 -1.227561 2.304653 0.993766 3.703803 10.813447 0.454045 1.408940 -0.680633 0.002365 0.020303 0.030357 0.036597 0.003517 -0.004480 0.009928 0.010990 0.007740 -0.014623 0.004899 0.009723 1.683483 1.476862 0.032311 0.115952 1.614267 0.384211 1.959321 -0.000005 16 H 1.440586 5.286273 3.714020 0.113444 0.991201 0.73454026E+01 0.71983027E+02 1.752020 1.668269 -1.331691 2.242008 0.992858 3.944746 11.761514 0.439889 1.420849 -0.677253 -0.027780 0.010449 0.023992 0.038164 0.002253 -0.000360 0.008364 0.010540 -0.000269 -0.011650 0.004749 0.006901 1.781344 2.101907 -0.111072 -0.331061 1.500422 0.163026 1.741704 0.000091 17 H 2.884327 3.421262 0.406498 0.113425 1.139401 0.86624343E+01 0.87042556E+02 1.823857 1.739247 -1.030586 2.388048 0.996712 3.640450 10.425050 0.465479 1.309525 -0.702487 -0.002101 -0.022937 -0.031101 0.038701 0.003881 -0.002312 0.013916 0.007012 0.011718 -0.016577 0.002658 0.013919 1.839013 1.770379 0.098606 0.135016 1.686708 0.414883 2.059953 0.000286 18 H 5.031511 4.188113 0.905167 0.121736 1.033258 0.77095326E+01 0.76376861E+02 1.796790 1.705776 -1.380072 2.225815 0.993009 3.909622 11.673330 0.436843 1.415296 -0.678750 0.026057 -0.010331 -0.025042 0.037588 0.002212 -0.003932 0.007420 0.022175 0.026156 -0.017963 0.005329 0.012634 1.842588 2.130230 -0.133438 -0.408850 1.503174 0.152225 1.894360 -0.000113 19 H 7.815148 3.767837 11.092430 0.079861 1.160215 0.86190724E+01 0.87731989E+02 1.920707 1.785105 -1.486790 2.148192 0.991411 4.258835 12.856051 0.434021 1.386431 -0.682797 -0.001202 0.024478 0.033200 0.041266 -0.002416 0.000532 0.003436 -0.008843 0.011794 -0.007189 0.000384 0.006805 1.989336 1.533275 0.058250 0.173640 1.972800 0.546911 2.461934 0.000677 20 H 7.498099 4.868552 9.072939 0.124919 0.989694 0.74837373E+01 0.73470309E+02 1.735559 1.674746 -1.324856 2.255878 0.992995 3.810293 11.264684 0.443917 1.405435 -0.681055 -0.004929 0.036668 -0.004313 0.037249 -0.006397 0.000479 -0.004377 -0.027447 0.007302 -0.016371 0.000968 0.015403 1.750654 1.434858 0.008802 0.056325 2.258172 0.010179 1.558931 0.000520 21 H 7.605430 1.265220 7.231882 0.125312 1.116230 0.82131800E+01 0.81756132E+02 1.820891 1.707999 -1.265746 2.282605 0.993894 3.681826 10.629094 0.461957 1.331973 -0.696776 0.003999 -0.018388 -0.029284 0.034809 -0.004323 -0.000968 0.003241 -0.014529 0.024745 -0.012578 0.002381 0.010197 1.868588 1.381406 0.004901 0.098161 2.016004 0.482745 2.208354 0.000479 22 H 7.898360 0.268208 9.295095 0.095015 1.301556 0.96053930E+01 0.99877149E+02 2.039671 1.860401 -1.467426 2.169933 0.991671 4.094717 12.259374 0.435939 1.351230 -0.691184 0.004392 -0.047593 -0.001649 0.047824 0.000808 -0.003879 0.006323 -0.025594 0.008689 -0.015265 0.000492 0.014773 2.140544 1.536493 -0.121374 0.108330 3.139344 -0.098826 1.745795 0.000750 23 H 5.181933 3.269082 4.034256 0.123252 1.013221 0.76850107E+01 0.75121164E+02 1.700825 1.648707 -1.000882 2.403619 0.997797 3.561580 10.137411 0.472405 1.326398 -0.698591 -0.024823 -0.023149 -0.019273 0.039032 0.015817 0.006329 0.001344 -0.010038 -0.005792 -0.016928 -0.001788 0.018716 1.713842 1.707341 0.130619 0.342658 1.658487 0.110737 1.775699 0.000002 24 H 5.861983 2.317238 6.046657 0.099393 1.021096 0.75999494E+01 0.74899292E+02 1.766213 1.680353 -1.297742 2.249175 0.992511 3.980182 11.789693 0.446085 1.393226 -0.682541 -0.014790 -0.030542 0.008888 0.035079 0.009528 0.010129 -0.005636 -0.011354 0.004847 -0.018559 0.008272 0.010288 1.804346 1.537025 0.228180 -0.051763 2.256633 -0.254613 1.619379 0.000029 25 H 8.306325 5.473595 6.747393 0.117571 1.002013 0.72957379E+01 0.71263905E+02 1.758979 1.658926 -1.304634 2.263591 0.992544 3.844682 11.386349 0.443292 1.414542 -0.679065 0.027904 0.020754 0.020807 0.040525 0.007325 0.009828 -0.001197 -0.007370 0.013555 -0.014827 0.003453 0.011374 1.801016 1.888875 0.353829 0.410861 1.636509 0.199054 1.877666 -0.000134 26 H 7.632164 6.448508 4.725538 0.126554 1.016851 0.75744477E+01 0.75032755E+02 1.800255 1.707271 -1.547266 2.146319 0.991099 4.042261 12.241261 0.428471 1.443062 -0.672535 0.014312 0.031638 -0.006849 0.035394 0.002579 0.003820 -0.006447 -0.002252 0.007611 -0.008586 0.000604 0.007982 1.839255 1.689240 0.325337 -0.090316 2.134890 -0.186981 1.693633 0.000000 27 H 6.175431 1.316318 2.659962 0.090480 1.313970 0.10079218E+02 0.10542573E+03 2.011097 1.876792 -1.412292 2.195690 0.992281 3.979770 11.713878 0.446837 1.310499 -0.700771 -0.038769 0.027369 -0.012369 0.049042 -0.010454 -0.011420 -0.006516 0.016864 -0.023820 -0.020251 0.000483 0.019768 2.058432 2.091801 -0.592804 0.223980 2.238429 -0.271303 1.845067 0.000398 28 H 5.892087 0.168178 4.646366 0.119463 1.027535 0.76941695E+01 0.75709490E+02 1.752037 1.676683 -1.226116 2.299688 0.994157 3.733056 10.882759 0.454303 1.370161 -0.688585 -0.028978 0.004940 0.015906 0.033424 -0.011237 -0.001959 -0.008751 0.009474 -0.001939 -0.016420 0.002992 0.013427 1.772014 1.915672 -0.082323 -0.406024 1.605896 0.032222 1.794475 0.000455 29 H 6.512548 9.923779 4.139425 0.135031 1.060743 0.77488500E+01 0.76610084E+02 1.801443 1.688642 -1.432694 2.206799 0.992403 3.847469 11.352656 0.448940 1.379969 -0.685317 0.028457 -0.019780 0.011158 0.036408 -0.005930 -0.006495 -0.007256 0.005698 0.010061 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0.11380280E+03 2.048126 1.901882 -1.267116 2.263209 0.994949 3.835306 11.036777 0.461599 1.257603 -0.713885 -0.014912 -0.004528 -0.050922 0.053253 0.001714 0.004404 -0.008895 -0.020896 0.073831 -0.023476 -0.004121 0.027597 2.107786 1.685735 0.128101 0.264087 2.020084 0.535602 2.617541 0.000438 36 H 2.916503 1.563833 5.579893 0.128881 0.986770 0.71169111E+01 0.67382665E+02 1.596543 1.530008 -0.824984 2.492735 0.999504 3.232600 8.686907 0.524472 1.233466 -0.720498 -0.002120 0.024122 -0.028980 0.037765 0.004257 0.003329 -0.003595 -0.015676 0.037760 -0.015816 0.002012 0.013805 1.606742 1.290384 -0.006905 0.014084 1.911775 -0.286981 1.618067 0.000237 37 H 3.649790 0.491039 9.421535 0.132586 1.120683 0.84366033E+01 0.84182533E+02 1.794748 1.708519 -1.287440 2.272930 0.994946 3.613412 10.298384 0.473095 1.297488 -0.704385 0.009825 0.007801 0.035019 0.037198 0.001200 0.000953 -0.000471 -0.021819 0.023524 -0.014938 0.006880 0.008057 1.807158 1.471381 0.096878 0.233701 1.755698 0.256040 2.194393 0.000985 38 H 0.142951 9.641414 8.820060 0.094655 1.156728 0.85210978E+01 0.85020260E+02 1.826166 1.711498 -0.912535 2.439598 0.997958 3.583713 10.128545 0.476201 1.289106 -0.707332 0.004828 -0.031977 0.039294 0.050890 -0.000054 0.006171 -0.007610 -0.021037 0.043543 -0.019000 -0.000189 0.019189 1.874730 1.528918 0.029506 0.024485 2.204887 -0.544920 1.890384 0.000385 39 H 4.718202 4.808084 10.112817 0.123407 0.920971 0.67709328E+01 0.64829506E+02 1.657771 1.594971 -1.227591 2.304624 0.993765 3.703984 10.814088 0.454039 1.408927 -0.680635 0.018970 0.007605 0.030355 0.036594 0.000256 0.010755 -0.001723 -0.013040 0.007738 -0.014623 0.004901 0.009723 1.683558 1.588565 0.062619 0.340439 1.502697 0.212570 1.959412 -0.000005 40 H 4.540374 2.534659 9.622420 0.113416 0.991313 0.73464323E+01 0.71995288E+02 1.752111 1.668352 -1.331619 2.242014 0.992858 3.944963 11.762151 0.439894 1.420791 -0.677263 0.017354 -0.024072 0.023985 0.038156 -0.000722 0.008169 0.001843 -0.011379 -0.000264 -0.011655 0.004752 0.006902 1.781438 1.597941 -0.247912 0.244080 2.004578 -0.276809 1.741794 0.000090 41 H 2.362280 3.439402 6.314898 0.113435 1.139376 0.86622567E+01 0.87040958E+02 1.823887 1.739274 -1.030648 2.388031 0.996712 3.640472 10.425372 0.465454 1.309593 -0.702472 -0.021591 -0.008037 -0.031099 0.038703 0.001575 0.014036 0.001415 -0.009978 0.011723 -0.016578 0.002659 0.013919 1.839044 1.642616 0.063917 0.365030 1.814531 0.238993 2.059986 0.000287 42 H 2.539850 5.712490 6.813567 0.121753 1.033179 0.77088095E+01 0.76368188E+02 1.796731 1.705722 -1.380112 2.225815 0.993008 3.909486 11.672949 0.436838 1.415339 -0.678742 -0.016807 0.022442 -0.025042 0.037593 -0.003697 0.008188 -0.001851 -0.021370 0.026153 -0.017962 0.005329 0.012632 1.842527 1.613632 -0.273644 0.254001 2.019658 -0.354676 1.894292 -0.000112 43 H 1.772803 8.769735 5.184030 0.079846 1.160266 0.86195374E+01 0.87737813E+02 1.920750 1.785144 -1.486779 2.148186 0.991410 4.258959 12.856461 0.434020 1.386416 -0.682799 0.023928 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2.169916 0.991671 4.094931 12.260363 0.435917 1.351272 -0.691175 -0.047075 -0.008230 -0.001635 0.047817 0.007171 0.007117 -0.002084 0.021263 0.008709 -0.015267 0.000496 0.014771 2.140654 3.090891 0.300540 -0.123766 1.585190 0.078664 1.745882 0.000750 47 H 1.613510 5.616899 9.942656 0.123255 1.013180 0.76845935E+01 0.75116018E+02 1.700778 1.648662 -1.000847 2.403643 0.997797 3.561478 10.137027 0.472412 1.326398 -0.698592 -0.015842 -0.030017 -0.019278 0.039033 0.016182 -0.000361 0.006460 -0.007336 -0.005791 -0.016927 -0.001788 0.018715 1.713795 1.595750 0.100334 0.017105 1.769986 0.359689 1.775649 0.000003 48 H 0.884536 6.504768 0.138257 0.099393 1.021099 0.75999758E+01 0.74899583E+02 1.766213 1.680353 -1.297730 2.249179 0.992511 3.980179 11.789669 0.446086 1.393221 -0.682542 -0.025604 -0.022267 0.008887 0.035076 0.011092 -0.008092 0.008297 0.000158 0.004849 -0.018558 0.008270 0.010288 1.804345 2.091871 0.378792 -0.232159 1.701787 -0.116654 1.619377 0.000029 49 H 3.290316 9.690616 0.838993 0.117546 1.002142 0.72968927E+01 0.71277712E+02 1.759091 1.659025 -1.304611 2.263573 0.992543 3.844943 11.387171 0.443293 1.414487 -0.679074 0.012713 0.032355 0.020811 0.040516 0.008181 -0.003731 0.009172 -0.001049 0.013554 -0.014826 0.003452 0.011374 1.801134 1.475002 0.241484 0.084476 2.050606 0.448704 1.877793 -0.000135 50 H 4.040010 8.814473 10.633938 0.126527 1.016963 0.75754758E+01 0.75045194E+02 1.800352 1.707358 -1.547237 2.146308 0.991098 4.042483 12.241962 0.428472 1.443014 -0.672543 0.026785 0.022092 -0.006850 0.035389 0.002797 -0.007224 0.001998 -0.000654 0.007605 -0.008588 0.000603 0.007984 1.839355 1.939911 0.393383 -0.156806 1.884430 -0.136155 1.693725 -0.000000 51 C -1.271878 6.580627 8.864491 0.080244 27.747499 0.36134475E+03 0.81737513E+04 8.136596 6.456278 0.047397 2.019238 0.999675 27.202112 78.651923 0.625940 0.432588 -1.046070 -0.037424 0.032952 -0.019057 0.053381 -0.001686 0.024885 0.024624 -0.008008 -0.084646 -0.048447 0.015210 0.033237 9.002036 8.780136 -1.088459 -2.629358 7.540213 -2.662692 10.685758 -0.000061 52 C -1.886508 6.230581 10.055151 -0.204770 34.815088 0.49569247E+03 0.12064291E+05 9.311523 7.466411 0.002878 1.970468 0.999119 30.719599 90.394863 0.596725 0.421738 -1.058891 -0.000816 0.004211 -0.006720 0.007973 -0.012184 0.011828 -0.007043 -0.022457 -0.007647 -0.019873 -0.003206 0.023079 10.404760 11.130698 -0.608874 -3.970319 7.772423 -2.527205 12.311158 0.004046 53 C 8.767169 6.967873 10.524869 0.115133 34.681255 0.41709472E+03 0.96798060E+04 9.390375 6.905875 -0.028727 2.002942 0.999346 26.433795 74.870349 0.615517 0.428779 -1.059172 0.003009 0.004146 -0.003691 0.006314 -0.001530 0.009663 0.005237 0.011637 0.011978 -0.011836 -0.002074 0.013910 11.304318 11.255271 0.135585 -5.586357 8.802531 -3.727101 13.855151 -0.003097 54 C 8.395208 8.081613 9.757132 -0.177991 34.725968 0.46444375E+03 0.11130131E+05 9.363812 7.259142 0.046457 1.993799 0.999109 29.916376 87.581215 0.600717 0.425470 -1.055716 0.003097 -0.002556 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-0.045321 1.950156 0.999102 30.852194 91.322579 0.592140 0.424408 -1.055539 0.020275 0.021483 -0.017069 0.034117 -0.004147 -0.003718 0.014992 0.004903 -0.056886 -0.025881 0.007547 0.018333 11.230447 12.382179 -0.036531 -2.741301 8.253944 -4.581485 13.055217 0.000220 58 C 6.981580 7.386940 -0.020089 -0.101457 35.733313 0.46884998E+03 0.11299391E+05 9.621636 7.359850 -0.093632 1.944170 0.999100 30.086346 89.282339 0.586610 0.433247 -1.047495 -0.000014 0.004623 0.039169 0.039441 -0.004079 0.016562 0.003611 -0.035801 0.023985 -0.029878 0.013255 0.016623 11.176895 14.512270 -0.235685 -3.886142 7.467077 -3.119064 11.551339 -0.000435 59 C 7.971559 6.557290 11.706431 0.030045 37.284707 0.43504175E+03 0.10196517E+05 9.778339 7.007140 0.022305 2.016708 0.999464 27.120325 77.029734 0.617452 0.423235 -1.063322 -0.004772 0.007578 0.010121 0.013515 -0.006938 -0.019125 -0.013555 -0.009545 0.018770 -0.027623 0.005010 0.022614 12.000471 13.778499 0.370621 -4.562306 7.450259 -4.087087 14.772656 0.000419 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-0.045246 -0.006383 -0.024548 -0.000529 0.025077 12.317150 6.468807 0.293873 2.217891 21.386205 2.828674 9.096438 0.000194 104 C 2.842537 3.713630 7.087480 -0.117788 34.201824 0.46004147E+03 0.11032163E+05 9.323902 7.269118 -0.092734 1.941131 0.999017 30.232516 89.427441 0.592986 0.430723 -1.049263 0.003439 0.031358 0.014577 0.034751 0.008009 0.005521 0.007817 0.019548 0.036145 -0.019691 0.001517 0.018174 10.707240 6.281661 -1.240555 1.893587 17.439219 0.819808 8.400841 -0.000140 105 C 2.944305 5.068780 7.383137 -0.169281 34.925636 0.48647193E+03 0.11827209E+05 9.431915 7.463663 -0.090432 1.941306 0.998483 30.736539 91.472572 0.586684 0.429415 -1.050313 -0.004027 -0.034682 -0.018117 0.039335 -0.014277 -0.009439 -0.014835 0.016900 0.002622 -0.027793 0.011522 0.016271 10.739850 6.352044 -0.424482 2.219229 15.792253 2.012154 10.075252 0.000148 106 C 1.291953 8.582022 4.386987 0.070022 28.832191 0.37569309E+03 0.86070331E+04 8.476537 6.672611 -0.170909 1.953204 0.997913 27.653113 81.251934 0.601584 0.444416 -1.035950 -0.042818 -0.026101 -0.021636 0.054615 -0.015266 0.028509 -0.002909 -0.051909 -0.085112 -0.050298 0.004313 0.045985 9.558533 11.262705 0.925988 -1.557790 5.147550 1.584304 12.265346 0.000760 107 C 1.986011 8.570890 3.183446 -0.186853 34.163589 0.48906028E+03 0.11878828E+05 9.241786 7.447281 -0.050985 1.955171 0.998442 30.536499 90.160561 0.592967 0.425270 -1.055265 -0.008794 -0.007261 -0.001275 0.011475 -0.003741 -0.009851 -0.017483 0.005822 -0.064454 -0.032059 0.015273 0.016785 10.370323 10.325721 0.935343 -1.310246 5.650972 1.914349 15.134276 0.004632 108 C 1.296181 8.290331 2.000702 0.128214 34.538030 0.40464416E+03 0.93325856E+04 9.419648 6.830262 -0.178144 1.959502 0.999171 26.237959 74.412596 0.614249 0.432347 -1.055552 -0.001891 0.002371 0.002007 0.003637 0.010148 -0.006867 -0.005884 -0.047441 -0.033856 -0.023009 -0.009612 0.032620 11.513254 12.142410 0.404087 -3.814746 5.234053 1.872427 17.163300 -0.002294 109 C -0.073521 8.075106 2.105399 -0.190029 34.000583 0.45208352E+03 0.10753358E+05 9.166166 7.108684 0.184885 2.034286 0.999413 29.900749 87.004251 0.614313 0.419171 -1.060425 0.001635 0.006958 0.005529 0.009037 -0.013941 0.015331 -0.003661 -0.028501 0.000273 -0.026585 0.002530 0.024054 10.443272 13.152889 0.844587 -2.462397 4.873914 1.079187 13.303013 0.004115 110 C -0.691799 8.097424 3.340609 0.097921 28.594437 0.35459120E+03 0.79987100E+04 8.400688 6.454663 -0.095432 1.982005 0.999326 26.963034 78.346220 0.616260 0.440606 -1.039263 0.038741 0.011012 0.029217 0.049757 -0.010128 0.017853 -0.014954 -0.050928 -0.113387 -0.046928 -0.003238 0.050166 9.546142 11.282950 1.055269 -1.111797 4.743522 1.409923 12.611954 -0.000123 111 C 2.946765 7.168520 10.095565 0.191236 33.350551 0.39192398E+03 0.89909005E+04 9.250827 6.765390 0.024276 2.026024 0.999627 25.965947 74.076829 0.609663 0.437940 -1.049406 0.025202 -0.011713 -0.038501 0.047483 -0.005304 -0.028442 -0.001441 -0.011062 0.101377 -0.035535 -0.010145 0.045680 11.290541 8.993710 1.247246 -4.527942 9.106868 2.909249 15.771045 -0.000218 112 C 1.885929 6.341038 10.493082 -0.198990 35.601778 0.49673165E+03 0.12105129E+05 9.440499 7.467756 0.073995 1.982589 0.999513 31.020538 91.566560 0.596992 0.421007 -1.058544 -0.011817 -0.002263 0.033271 0.035380 0.010621 0.021324 0.015630 -0.012466 0.008747 -0.024436 -0.008011 0.032447 10.773718 10.562160 1.397547 -5.013051 7.710895 1.512117 14.048099 0.000133 113 C 1.237362 6.585315 11.692251 -0.126703 34.707389 0.48472085E+03 0.11779952E+05 9.408186 7.468994 -0.130795 1.922770 0.998978 30.736541 91.605078 0.583970 0.431582 -1.048464 0.029439 0.001543 -0.023843 0.037915 0.010439 -0.000664 -0.003234 0.009281 -0.043447 -0.015145 -0.003683 0.018828 10.648405 9.548052 1.472864 -3.631600 8.031280 2.443683 14.365882 -0.000270 114 C 1.989102 8.122802 0.707708 0.040953 35.546561 0.42643806E+03 0.99506533E+04 9.498903 6.943510 -0.025494 2.003315 0.999411 26.962965 76.553277 0.619123 0.423968 -1.062266 0.002799 -0.000923 -0.003990 0.004961 -0.005211 -0.008533 0.008609 0.027750 0.048341 -0.024178 0.001004 0.023174 11.516373 10.211254 1.856566 -5.532937 7.961937 1.763481 16.375927 0.000274 115 C 3.031003 8.957182 0.294002 -0.107980 34.937404 0.46970891E+03 0.11324272E+05 9.482082 7.370496 -0.066958 1.954825 0.998783 30.075560 89.241053 0.585772 0.433707 -1.047309 0.010365 -0.005906 -0.034592 0.036591 -0.002334 0.015517 0.007306 0.004611 -0.008318 -0.018354 0.001559 0.016795 10.816913 9.800527 2.242116 -4.369081 8.959762 1.453632 13.690450 -0.000279 116 C 3.329366 8.244207 10.903834 -0.169272 36.265067 0.49610568E+03 0.12131263E+05 9.722653 7.579275 -0.246194 1.896598 0.997363 30.809602 92.217050 0.576849 0.434223 -1.046482 -0.013913 0.013929 0.033389 0.038761 -0.004029 0.008403 -0.016912 0.030379 -0.022339 -0.026640 0.002694 0.023946 11.146130 8.732805 1.511950 -3.066491 9.572504 3.024792 15.133081 -0.000041 117 N -1.676353 7.621422 8.105498 -0.209633 38.166512 0.55697985E+03 0.13742714E+05 9.623244 7.740821 -0.239383 1.938975 0.998940 28.607824 80.585366 0.615329 0.403428 -1.087386 -0.062580 -0.034626 0.095617 0.119406 -0.027196 0.026698 0.007813 -0.030701 -0.089167 -0.051142 0.004358 0.046785 10.815719 9.937214 -1.400036 -3.179080 10.061005 -2.972024 12.448938 0.062438 118 N 9.859777 2.574847 1.007264 -0.236719 38.177858 0.58263002E+03 0.14546367E+05 9.626771 7.952130 -0.270579 1.920395 0.998700 29.265372 83.075829 0.602752 0.407010 -1.084385 0.134187 0.038458 0.030435 0.142868 -0.024617 -0.021171 -0.001176 -0.061176 0.142705 -0.066689 0.014563 0.052126 10.657334 11.921336 3.784896 0.614253 8.095958 1.474356 11.954710 0.038760 119 N 7.871754 1.923298 10.386495 -0.184951 39.059262 0.54526528E+03 0.13403559E+05 9.805477 7.672736 -0.403309 1.890930 0.998500 28.420821 80.323438 0.615418 0.404878 -1.084693 -0.030816 0.039885 -0.102504 0.114226 0.006798 -0.015817 0.026008 -0.000577 -0.124691 -0.054874 0.024253 0.030622 11.269622 6.005282 -0.482749 2.040388 13.566225 -0.704758 14.237359 0.070556 120 N 5.845555 5.568863 2.996386 -0.164776 42.307397 0.44545900E+03 0.10352826E+05 10.132236 6.767173 -0.159938 2.002281 0.998364 25.999216 70.163233 0.683623 0.385512 -1.104179 0.008252 -0.044457 -0.018008 0.048670 0.036770 0.022148 -0.058477 0.123643 0.053784 -0.111002 0.046332 0.064670 13.131667 15.243364 2.287324 0.141821 7.737268 -4.544562 16.414370 -0.000242 121 N 7.978296 0.619239 2.197098 -0.209633 38.166437 0.55698225E+03 0.13742718E+05 9.623034 7.740700 -0.239336 1.938991 0.998940 28.607762 80.583683 0.615353 0.403413 -1.087401 -0.017021 -0.069482 0.095648 0.119441 -0.015706 0.000533 0.027781 0.053964 -0.089136 -0.051101 0.004330 0.046772 10.815430 10.760140 -1.176548 -2.035297 9.237608 -3.846505 12.448540 0.062481 122 N -0.281936 9.949505 6.915664 -0.236704 38.177610 0.58262089E+03 0.14546144E+05 9.626905 7.952189 -0.270634 1.920379 0.998700 29.265201 83.076529 0.602734 0.407023 -1.084372 0.001941 0.139547 0.030423 0.142838 -0.005769 0.004408 -0.020737 0.077735 0.142739 -0.066722 0.014588 0.052134 10.657545 6.444754 2.298328 1.261988 13.572958 0.979073 11.954924 0.038748 123 N -0.022146 8.341149 4.478095 -0.184945 39.059262 0.54526054E+03 0.13403517E+05 9.805778 7.672913 -0.403503 1.890873 0.998499 28.420960 80.326078 0.615380 0.404900 -1.084670 0.046546 -0.019316 -0.102472 0.114193 0.006003 0.029248 -0.008454 -0.006409 -0.124812 -0.054910 0.024287 0.030623 11.270045 13.291877 1.495120 -1.214809 6.280276 1.784583 14.237984 0.070499 124 N 3.659124 6.859819 8.904786 -0.164774 42.306862 0.44545344E+03 0.10352656E+05 10.132141 6.767121 -0.159885 2.002301 0.998364 25.998996 70.162319 0.683628 0.385511 -1.104181 -0.045085 -0.003690 -0.018010 0.048689 0.000458 -0.062228 0.006049 -0.143849 0.053788 -0.110991 0.046328 0.064663 13.131545 7.095760 0.075638 -4.422933 15.884692 -1.053599 16.414182 -0.000242 125 Cl -0.465953 5.816432 5.853688 -0.543918 134.645024 0.42611276E+04 0.16509140E+06 17.606445 17.621291 1.922394 2.217416 0.999387 75.599285 221.187069 0.578528 0.273264 -1.269504 -0.012755 -0.093191 -0.033986 0.100012 -0.071682 -0.028875 0.033091 -0.146456 -0.157262 -0.084656 -0.053147 0.137803 17.438913 16.839262 -1.673681 -2.401316 18.004512 2.132050 17.472966 0.088555 126 Cl 8.693153 8.905829 5.387752 -0.626622 155.615036 0.47816106E+04 0.19048872E+06 19.527882 18.716079 1.679706 2.141980 0.999751 77.954043 230.550079 0.559660 0.274718 -1.269039 -0.059931 0.005802 -0.010057 0.061046 -0.025578 0.040905 -0.012460 0.176293 -0.063286 -0.082079 -0.033349 0.115428 20.139666 28.796601 -0.256938 2.586497 15.479927 -0.033873 16.142470 0.018296 127 Cl 5.551474 0.833590 11.762088 -0.543666 134.599953 0.42592336E+04 0.16499940E+06 17.602500 17.617392 1.922658 2.217583 0.999388 75.586571 221.136191 0.578592 0.273264 -1.269505 -0.086787 -0.036795 -0.034029 0.100219 -0.024726 0.039504 -0.019176 0.198892 -0.157410 -0.084648 -0.053175 0.137823 17.434970 18.766264 -1.148978 2.685959 16.069518 -1.758429 17.469129 0.088585 128 Cl 6.133564 10.482153 11.296152 -0.626501 155.580709 0.47802563E+04 0.19042108E+06 19.524977 18.713422 1.679919 2.142093 0.999751 77.946011 230.517249 0.559701 0.274718 -1.269041 0.021449 -0.056535 -0.010143 0.061312 -0.066676 -0.022768 0.036248 -0.126186 -0.063324 -0.082086 -0.033383 0.115470 20.136545 16.521331 -3.587527 -0.710108 27.748076 2.486793 16.140227 0.018314 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.000769 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= 15571 The rms potential error without charges in kcal/mol is= 3.61075 The rms potential error with partial charges in kcal/mol is= 0.44197 The RRMSE value at monopole order= 0.12240 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44612 The RRMSE value at monopole order with cloud penetration is= 0.12355 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32204 The RRMSE value at dipole order= 0.08919 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31577 The RRMSE value at dipole order with cloud penetration= 0.08745 ****************************************************** 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.