184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.999400 0.000000 0.000000 }, { 0.000000 20.539000 0.000000 }, { 0.000000 0.000000 20.539000 }] Cu 4.645782 0.389625 0.491087 0.868556 Cu 4.645782 9.879875 9.778413 0.868540 Cu 1.146082 20.047913 10.659125 0.868601 Cu 1.146082 10.760587 20.149375 0.847602 Cu 2.353618 20.149375 20.047913 0.868545 Cu 2.353618 10.659125 10.760587 0.868322 Cu 5.853318 0.491087 9.879875 0.868502 Cu 5.853318 9.778413 0.389625 0.846842 H 0.470360 3.526546 0.575092 0.125825 H 6.828615 5.789944 0.579200 0.126691 H 3.195226 7.942431 18.628873 0.117663 H 5.089964 7.225620 17.540306 0.100961 H 5.780804 4.976600 17.675863 0.106661 H 4.556609 3.464929 18.914365 0.115446 H 0.470360 6.742954 9.694408 0.125226 H 6.828615 4.479556 9.690300 0.126441 H 3.195226 2.327069 12.179627 0.117794 H 5.089964 3.043880 13.268194 0.100956 H 5.780804 5.292900 13.132637 0.106264 H 4.556609 6.804571 11.894135 0.114938 H 3.970060 19.963908 13.796046 0.125367 H 3.328915 19.959800 16.059444 0.126385 H 6.694926 1.910127 18.211931 0.117594 H 1.590264 2.998694 17.495120 0.100720 H 2.281104 2.863137 15.246100 0.106361 H 1.056909 1.624635 13.734429 0.115115 H 3.970060 10.844592 17.012454 0.125687 H 3.328915 10.848700 14.749056 0.126694 H 6.694926 8.359373 12.596569 0.118181 H 1.590264 7.270806 13.313380 0.101260 H 2.281104 7.406363 15.562400 0.106481 H 1.056909 8.644865 17.074071 0.114693 H 6.529040 17.012454 19.963908 0.125830 H 0.170785 14.749056 19.959800 0.126692 H 3.804174 12.596569 1.910127 0.117669 H 1.909436 13.313380 2.998694 0.100957 H 1.218596 15.562400 2.863137 0.106662 H 2.442791 17.074071 1.624635 0.115447 H 6.529040 13.796046 10.844592 0.125239 H 0.170785 16.059444 10.848700 0.126448 H 3.804174 18.211931 8.359373 0.117795 H 1.909436 17.495120 7.270806 0.100956 H 1.218596 15.246100 7.406363 0.106264 H 2.442791 13.734429 8.644865 0.114939 H 3.029340 0.575092 6.742954 0.125375 H 3.670485 0.579200 4.479556 0.126389 H 0.304474 18.628873 2.327069 0.117594 H 5.409136 17.540306 3.043880 0.100718 H 4.718296 17.675863 5.292900 0.106358 H 5.942491 18.914365 6.804571 0.115115 H 3.029340 9.694408 3.526546 0.125699 H 3.670485 9.690300 5.789944 0.126702 H 0.304474 12.179627 7.942431 0.118190 H 5.409136 13.268194 7.225620 0.101267 H 4.718296 13.132637 4.976600 0.106490 H 5.942491 11.894135 3.464929 0.114704 C 2.256607 3.820254 20.216948 -0.045413 C 1.045010 4.184205 0.200461 -0.108960 C 0.654444 5.538547 0.181565 -0.087733 C 1.442576 6.506139 20.136846 -0.075814 C 3.454204 7.030089 18.694803 -0.136033 C 4.579707 6.607191 18.049262 -0.071950 C 4.995472 5.260038 18.128748 -0.077640 C 4.266834 4.367413 18.856651 -0.145766 C 3.079036 4.765459 19.532178 0.048205 C 2.659772 6.136848 19.464194 0.059047 C 2.681470 2.386426 20.372634 0.607009 C 0.943519 7.922098 20.279592 0.599878 C 2.256607 6.449246 10.591552 -0.046482 C 1.045010 6.085295 10.069039 -0.109494 C 0.654444 4.730953 10.087935 -0.087506 C 1.442576 3.763361 10.671654 -0.079288 C 3.454204 3.239411 12.113697 -0.135368 C 4.579707 3.662309 12.759238 -0.072525 C 4.995472 5.009462 12.679752 -0.078230 C 4.266834 5.902087 11.951849 -0.146749 C 3.079036 5.504041 11.276322 0.047746 C 2.659772 4.132652 11.344306 0.059601 C 2.681470 7.883074 10.435866 0.607164 C 0.943519 2.347402 10.528908 0.602563 C 5.756307 0.322052 14.089754 -0.046109 C 4.544710 20.338539 14.453705 -0.109324 C 4.154144 20.357435 15.808047 -0.087418 C 4.942276 0.402154 16.775639 -0.079724 C 6.953904 1.844197 17.299589 -0.135823 C 1.080007 2.489738 16.876691 -0.072848 C 1.495772 2.410252 15.529538 -0.078135 C 0.767134 1.682349 14.636913 -0.146218 C 6.578736 1.006822 15.034959 0.047755 C 6.159472 1.074806 16.406348 0.059622 C 6.181170 0.166366 12.655926 0.607087 C 4.443219 0.259408 18.191598 0.602551 C 5.756307 9.947448 16.718746 -0.043579 C 4.544710 10.469961 16.354795 -0.111180 C 4.154144 10.451065 15.000453 -0.086836 C 4.942276 9.867346 14.032861 -0.079872 C 6.953904 8.425303 13.508911 -0.134721 C 1.080007 7.779762 13.931809 -0.071785 C 1.495772 7.859248 15.278962 -0.077636 C 0.767134 8.587151 16.171587 -0.147303 C 6.578736 9.262678 15.773541 0.046934 C 6.159472 9.194694 14.402152 0.060395 C 6.181170 10.103134 18.152574 0.604905 C 4.443219 10.010092 12.616902 0.602624 C 4.742793 16.718746 0.322052 -0.045407 C 5.954390 16.354795 20.338539 -0.108945 C 6.344956 15.000453 20.357435 -0.087742 C 5.556824 14.032861 0.402154 -0.075809 C 3.545196 13.508911 1.844197 -0.136041 C 2.419693 13.931809 2.489738 -0.071959 C 2.003928 15.278962 2.410252 -0.077640 C 2.732566 16.171587 1.682349 -0.145755 C 3.920364 15.773541 1.006822 0.048203 C 4.339628 14.402152 1.074806 0.059046 C 4.317930 18.152574 0.166366 0.607004 C 6.055881 12.616902 0.259408 0.599887 C 4.742793 14.089754 9.947448 -0.046473 C 5.954390 14.453705 10.469961 -0.109484 C 6.344956 15.808047 10.451065 -0.087504 C 5.556824 16.775639 9.867346 -0.079277 C 3.545196 17.299589 8.425303 -0.135355 C 2.419693 16.876691 7.779762 -0.072523 C 2.003928 15.529538 7.859248 -0.078229 C 2.732566 14.636913 8.587151 -0.146738 C 3.920364 15.034959 9.262678 0.047744 C 4.339628 16.406348 9.194694 0.059599 C 4.317930 12.655926 10.103134 0.607161 C 6.055881 18.191598 10.010092 0.602560 C 1.243093 20.216948 6.449246 -0.046104 C 2.454690 0.200461 6.085295 -0.109319 C 2.845256 0.181565 4.730953 -0.087409 C 2.057124 20.136846 3.763361 -0.079721 C 0.045496 18.694803 3.239411 -0.135818 C 5.919393 18.049262 3.662309 -0.072850 C 5.503628 18.128748 5.009462 -0.078137 C 6.232266 18.856651 5.902087 -0.146214 C 0.420664 19.532178 5.504041 0.047756 C 0.839928 19.464194 4.132652 0.059621 C 0.818230 20.372634 7.883074 0.607085 C 2.556181 20.279592 2.347402 0.602549 C 1.243093 10.591552 3.820254 -0.043582 C 2.454690 10.069039 4.184205 -0.111166 C 2.845256 10.087935 5.538547 -0.086835 C 2.057124 10.671654 6.506139 -0.079873 C 0.045496 12.113697 7.030089 -0.134718 C 5.919393 12.759238 6.607191 -0.071789 C 5.503628 12.679752 5.260038 -0.077639 C 6.232266 11.951849 4.367413 -0.147286 C 0.420664 11.276322 4.765459 0.046940 C 0.839928 11.344306 6.136848 0.060399 C 0.818230 10.435866 2.386426 0.604901 C 2.556181 10.528908 7.922098 0.602628 O 3.838471 2.175080 0.305620 -0.544086 O 1.858341 1.508384 20.029427 -0.512684 O 1.744250 8.883323 20.049761 -0.528129 O 6.756521 8.063406 0.110294 -0.526438 O 3.838471 8.094420 9.963880 -0.543990 O 1.858341 8.761116 10.779073 -0.513155 O 1.744250 1.386177 10.758739 -0.534904 O 6.756521 2.206094 10.159206 -0.533368 O 0.338771 20.233380 12.444580 -0.543977 O 5.358041 0.509573 11.777884 -0.512792 O 5.243950 0.489239 19.152823 -0.535138 O 3.256821 20.428706 18.332906 -0.533391 O 0.338771 10.575120 18.363920 -0.536162 O 5.358041 9.759927 19.030616 -0.504986 O 5.243950 9.780261 11.655677 -0.535013 O 3.256821 10.379794 12.475594 -0.533641 O 3.160929 18.363920 20.233380 -0.544089 O 5.141059 19.030616 0.509573 -0.512695 O 5.255150 11.655677 0.489239 -0.528033 O 0.242879 12.475594 20.428706 -0.526568 O 3.160929 12.444580 10.575120 -0.543965 O 5.141059 11.777884 9.759927 -0.513193 O 5.255150 19.152823 9.780261 -0.534889 O 0.242879 18.332906 10.379794 -0.533396 O 6.660629 0.305620 8.094420 -0.543956 O 1.641359 20.029427 8.761116 -0.512820 O 1.755450 20.049761 1.386177 -0.535134 O 3.742579 0.110294 2.206094 -0.533399 O 6.660629 9.963880 2.175080 -0.536041 O 1.641359 10.779073 1.508384 -0.505091 O 1.755450 10.758739 8.883323 -0.534986 O 3.742579 10.159206 8.063406 -0.533673 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 4.645782 0.389625 0.491087 0.868556 50.849270 0.80253676E+03 0.20579373E+05 11.948670 9.792775 1.270811 2.341327 0.997589 39.658324 95.851335 0.533041 0.448103 -1.116613 0.140906 0.051247 0.066634 0.164075 -0.043413 -0.051001 -0.018658 -0.108187 0.089496 -0.105987 0.051410 0.054577 14.776066 10.460389 -2.356182 -2.165308 17.017038 -5.383073 16.850772 0.697314 2 Cu 4.645782 9.879875 9.778413 0.868540 50.858215 0.80266652E+03 0.20583651E+05 11.950397 9.793819 1.270312 2.341164 0.997588 39.659235 95.857556 0.532989 0.448126 -1.116593 0.140787 -0.051203 -0.066520 0.163913 0.043259 0.051266 -0.018691 -0.108046 0.090157 -0.106101 0.051765 0.054336 14.778937 10.461800 2.357595 2.164591 17.021815 -5.384108 16.853197 0.697823 3 Cu 1.146082 20.047913 10.659125 0.868601 50.847980 0.80248180E+03 0.20577593E+05 11.948517 9.792426 1.271045 2.341405 0.997591 39.656999 95.847003 0.533053 0.448102 -1.116615 0.140913 -0.066614 0.051258 0.164077 0.051167 -0.043338 0.018703 -0.099035 0.117246 -0.106092 0.051633 0.054459 14.776446 10.460118 2.164309 -2.356923 16.850422 5.383490 17.018798 0.697605 4 Cu 1.146082 10.760587 20.149375 0.847602 52.327326 0.83148051E+03 0.21530087E+05 12.216571 10.004692 1.193213 2.313407 0.997322 40.074004 97.606817 0.523993 0.451426 -1.113579 0.138873 0.065458 -0.050476 0.161612 -0.049965 0.042028 0.017900 -0.097683 0.115829 -0.103826 0.050554 0.053273 15.118329 10.704401 -2.207847 2.414057 17.241157 5.530185 17.409430 0.298110 5 Cu 2.353618 20.149375 20.047913 0.868545 50.849775 0.80254678E+03 0.20579698E+05 11.948759 9.792846 1.270789 2.341319 0.997589 39.658477 95.851936 0.533039 0.448104 -1.116613 -0.140911 -0.051250 -0.066635 0.164081 -0.043409 -0.050995 -0.018657 -0.108177 0.089487 -0.105976 0.051405 0.054572 14.776182 10.460473 -2.356204 -2.165324 17.017168 -5.383125 16.850904 0.697240 6 Cu 2.353618 10.659125 10.760587 0.868322 50.872951 0.80294176E+03 0.20592661E+05 11.953136 9.795888 1.269794 2.340957 0.997586 39.663039 95.874130 0.532896 0.448162 -1.116560 -0.140812 0.051213 0.066530 0.163942 0.043274 0.051283 -0.018697 -0.108081 0.090189 -0.106137 0.051783 0.054354 14.782566 10.464192 2.358218 2.165111 17.026039 -5.385788 16.857466 0.697775 7 Cu 5.853318 0.491087 9.879875 0.868502 50.852781 0.80257609E+03 0.20580692E+05 11.949472 9.793183 1.270784 2.341313 0.997590 39.658064 95.852319 0.533015 0.448118 -1.116601 -0.140950 0.066632 -0.051272 0.164121 0.051137 -0.043315 0.018691 -0.098996 0.117196 -0.106039 0.051606 0.054433 14.777672 10.460942 2.164466 -2.357117 16.851868 5.384034 17.020206 0.697019 8 Cu 5.853318 9.778413 0.389625 0.846842 52.379913 0.83245708E+03 0.21562619E+05 12.227104 10.012578 1.190751 2.312492 0.997314 40.084441 97.662241 0.523607 0.451608 -1.113419 -0.138959 -0.065501 0.050516 0.161715 -0.050240 0.042253 0.018000 -0.098189 0.116403 -0.104378 0.050832 0.053546 15.132384 10.713580 -2.209855 2.416499 17.257672 5.536750 17.425901 0.289430 9 H 0.470360 3.526546 0.575092 0.125825 1.135670 0.82257814E+01 0.80359651E+02 1.733825 1.630207 -0.817453 2.497470 0.999518 3.232922 8.685501 0.517494 1.211545 -0.727272 -0.028723 -0.027441 0.014059 0.042139 0.001433 -0.010682 -0.006029 0.000651 -0.032498 -0.017122 0.004005 0.013117 1.776644 1.796336 0.342389 -0.212491 2.011748 -0.272750 1.521847 0.000122 10 H 6.828615 5.789944 0.579200 0.126691 1.173622 0.87001808E+01 0.86031165E+02 1.757572 1.664987 -0.919111 2.450612 0.998631 3.276232 8.800866 0.518387 1.194881 -0.731176 -0.040383 0.009586 0.019030 0.045659 0.000932 -0.015286 -0.001059 0.011884 -0.020547 -0.016058 -0.002590 0.018647 1.789055 2.128526 -0.246831 -0.293306 1.717166 0.108276 1.521471 0.000147 11 H 3.195226 7.942431 18.628873 0.117663 1.020744 0.74635272E+01 0.73220977E+02 1.770920 1.669418 -1.290699 2.264053 0.994130 3.854321 11.390174 0.445859 1.400287 -0.681693 -0.006750 0.039856 -0.002825 0.040523 -0.002934 -0.003470 -0.009345 -0.013792 -0.022520 -0.013319 -0.001388 0.014707 1.821764 1.711630 -0.253514 -0.060495 2.272531 -0.021698 1.481130 0.000214 12 H 5.089964 7.225620 17.540306 0.100961 1.089924 0.78237032E+01 0.77014470E+02 1.795604 1.667505 -1.150286 2.321924 0.995328 3.752179 10.806439 0.466867 1.332764 -0.695990 0.021112 0.024272 -0.016820 0.036301 -0.002503 -0.009946 -0.002941 -0.002657 -0.018473 -0.013720 0.005170 0.008551 1.861123 1.863780 0.450117 -0.346642 1.998343 -0.400822 1.721245 -0.000016 13 H 5.780804 4.976600 17.675863 0.106661 1.119118 0.82590128E+01 0.81652701E+02 1.774353 1.675746 -0.957050 2.419213 0.998086 3.534110 9.898421 0.485897 1.275027 -0.710245 0.032033 -0.009682 -0.018097 0.038044 -0.002133 -0.013327 -0.006398 -0.002469 -0.020701 -0.018249 0.005876 0.012373 1.812556 2.211818 -0.277262 -0.410140 1.608662 0.138148 1.617189 0.000028 14 H 4.556609 3.464929 18.914365 0.115446 0.997550 0.71750713E+01 0.69616077E+02 1.738800 1.632494 -1.225834 2.296225 0.994519 3.780072 11.065011 0.453226 1.392862 -0.683431 0.016402 -0.036523 0.002933 0.040144 -0.005021 -0.005830 -0.000166 -0.007127 -0.033840 -0.013637 0.001539 0.012098 1.797988 1.599237 -0.260081 -0.066110 2.393774 -0.104925 1.400953 0.000037 15 H 0.470360 6.742954 9.694408 0.125226 1.139113 0.82573235E+01 0.80748285E+02 1.737482 1.633436 -0.819642 2.495954 0.999501 3.239029 8.707400 0.516911 1.211703 -0.727219 -0.028752 0.027332 -0.014013 0.042072 -0.001395 0.010682 -0.005998 0.000737 -0.032638 -0.017144 0.004043 0.013100 1.780490 1.800279 -0.343423 0.213184 2.016386 -0.273606 1.524805 0.000192 16 H 6.828615 4.479556 9.690300 0.126441 1.174842 0.87119020E+01 0.86180811E+02 1.759157 1.666392 -0.917056 2.451343 0.998637 3.278702 8.810809 0.518007 1.195288 -0.731073 -0.040292 -0.009751 -0.018881 0.045552 -0.000925 0.015277 -0.001074 0.011692 -0.020865 -0.016140 -0.002441 0.018581 1.790729 2.130701 0.247263 0.293738 1.718781 0.108456 1.522705 0.000267 17 H 3.195226 2.327069 12.179627 0.117794 1.018720 0.74450851E+01 0.72998027E+02 1.769109 1.667802 -1.288334 2.265531 0.994128 3.849883 11.375383 0.445876 1.401040 -0.681572 -0.006860 -0.039905 0.002598 0.040573 0.002936 0.003564 -0.009247 -0.013668 -0.022481 -0.013312 -0.001265 0.014577 1.819840 1.709838 0.253153 0.060380 2.269953 -0.021699 1.479729 0.000431 18 H 5.089964 3.043880 13.268194 0.100956 1.089807 0.78227455E+01 0.77002879E+02 1.795496 1.667418 -1.150172 2.321971 0.995326 3.752185 10.806393 0.466871 1.332789 -0.695985 0.021182 -0.024375 0.016625 0.036321 0.002495 0.009933 -0.002943 -0.002746 -0.018704 -0.013756 0.005244 0.008512 1.861019 1.863593 -0.450013 0.346524 1.998315 -0.400781 1.721148 -0.000049 19 H 5.780804 5.292900 13.132637 0.106264 1.120775 0.82745844E+01 0.81844570E+02 1.775921 1.677169 -0.957585 2.418618 0.998073 3.537801 9.910813 0.485762 1.274791 -0.710283 0.032075 0.009590 0.017936 0.037980 0.002155 0.013371 -0.006422 -0.002533 -0.020931 -0.018346 0.005952 0.012394 1.814193 2.213952 0.277513 0.410647 1.610031 0.138259 1.618596 0.000033 20 H 4.556609 6.804571 11.894135 0.114938 0.999294 0.71909319E+01 0.69806784E+02 1.740526 1.634050 -1.226147 2.295641 0.994511 3.784504 11.080023 0.453124 1.392442 -0.683499 0.016408 0.036423 -0.003082 0.040067 0.005013 0.005889 -0.000190 -0.007066 -0.033985 -0.013714 0.001612 0.012102 1.799808 1.600832 0.260367 0.066256 2.396333 -0.105105 1.402258 0.000081 21 H 3.970060 19.963908 13.796046 0.125367 1.138276 0.82496883E+01 0.80654447E+02 1.736619 1.632676 -0.818951 2.496396 0.999506 3.237574 8.702272 0.517037 1.211696 -0.727224 -0.028752 -0.014013 -0.027362 0.042092 0.010676 0.001409 0.006009 0.016647 0.015195 -0.017125 0.004021 0.013104 1.779579 1.799333 0.213010 0.343170 1.524111 0.273403 2.015292 0.000165 22 H 3.328915 19.959800 16.059444 0.126385 1.175078 0.87140586E+01 0.86207376E+02 1.759383 1.666590 -0.917039 2.451329 0.998636 3.279047 8.811969 0.517981 1.195276 -0.731076 -0.040300 -0.018875 0.009731 0.045553 0.015283 0.000922 0.001083 0.016280 -0.007072 -0.016152 -0.002429 0.018581 1.790960 2.131021 0.293812 -0.247299 1.522891 -0.108469 1.718967 0.000295 23 H 6.694926 1.910127 18.211931 0.117594 1.019768 0.74546496E+01 0.73113595E+02 1.770072 1.668666 -1.288934 2.265032 0.994129 3.852200 11.383074 0.445854 1.400693 -0.681630 -0.006858 0.002541 0.039863 0.040529 0.003585 -0.002934 0.009238 0.004452 0.031729 -0.013331 -0.001232 0.014563 1.820845 1.710795 0.060471 -0.253364 1.480465 0.021685 2.271276 0.000443 24 H 1.590264 2.998694 17.495120 0.100720 1.090528 0.78289960E+01 0.77076982E+02 1.795982 1.667844 -1.149847 2.321931 0.995325 3.753431 10.809575 0.466930 1.332404 -0.696061 0.021195 0.016590 0.024324 0.036279 0.009976 -0.002493 0.002938 0.008017 0.013512 -0.013805 0.005253 0.008551 1.861533 1.864134 0.346689 0.450178 1.721637 0.400928 1.998829 -0.000030 25 H 2.281104 2.863137 15.246100 0.106361 1.120585 0.82727508E+01 0.81821774E+02 1.775712 1.676977 -0.958213 2.418384 0.998069 3.537323 9.909142 0.485793 1.274781 -0.710285 0.032062 0.017956 -0.009647 0.037993 0.013360 -0.002133 0.006415 0.009187 0.014252 -0.018323 0.005931 0.012392 1.813977 2.213670 0.410571 -0.277507 1.618400 -0.138247 1.609862 0.000031 26 H 1.056909 1.624635 13.734429 0.115115 0.998574 0.71843668E+01 0.69727745E+02 1.739808 1.633404 -1.225868 2.295944 0.994515 3.782696 11.073834 0.453168 1.392611 -0.683472 0.016402 -0.003035 -0.036463 0.040098 0.005856 -0.005006 0.000182 0.013424 0.027601 -0.013679 0.001587 0.012092 1.799047 1.600183 0.066195 -0.260245 1.401719 0.105036 2.395240 0.000069 27 H 3.970060 10.844592 17.012454 0.125687 1.136864 0.82376583E+01 0.80509581E+02 1.735372 1.631629 -0.819968 2.496142 0.999503 3.235930 8.697131 0.517121 1.211909 -0.727173 -0.028873 0.014084 0.027281 0.042146 -0.010668 -0.001493 0.005963 0.016604 0.015187 -0.017073 0.003942 0.013132 1.778241 1.798017 -0.212694 -0.342632 1.523113 0.272975 2.013592 0.000193 28 H 3.328915 10.848700 14.749056 0.126694 1.173524 0.86991547E+01 0.86021171E+02 1.757701 1.665064 -0.916714 2.451684 0.998644 3.276360 8.802116 0.518277 1.195132 -0.731114 -0.040287 0.018949 -0.009843 0.045596 -0.015299 -0.000905 0.001063 0.016235 -0.007127 -0.016145 -0.002445 0.018590 1.789222 2.128828 -0.293408 0.247004 1.521544 -0.108357 1.717294 0.000299 29 H 6.694926 8.359373 12.596569 0.118181 1.017250 0.74316583E+01 0.72835512E+02 1.767708 1.666546 -1.287810 2.266110 0.994127 3.846409 11.363734 0.445932 1.401457 -0.681502 -0.006863 -0.002684 -0.039948 0.040622 -0.003527 0.002934 0.009257 0.004333 0.031754 -0.013274 -0.001319 0.014593 1.818372 1.708412 -0.060247 0.252858 1.478643 0.021717 2.268059 0.000390 30 H 1.590264 7.270806 13.313380 0.101260 1.088543 0.78112254E+01 0.76861601E+02 1.794253 1.666312 -1.149454 2.322582 0.995340 3.749065 10.795653 0.466972 1.332984 -0.695956 0.021178 -0.016689 -0.024403 0.036366 -0.009897 0.002469 0.002928 0.007914 0.013388 -0.013689 0.005213 0.008476 1.859708 1.862232 -0.346182 -0.449621 1.719987 0.400448 1.996907 -0.000029 31 H 2.281104 7.406363 15.562400 0.106481 1.119248 0.82604265E+01 0.81669701E+02 1.774440 1.675855 -0.955747 2.419709 0.998094 3.534641 9.899905 0.485899 1.274975 -0.710256 0.032079 -0.018049 0.009593 0.038038 -0.013380 0.002162 0.006392 0.009163 0.014130 -0.018319 0.005918 0.012401 1.812626 2.211920 -0.410149 0.277107 1.617295 -0.138041 1.608662 0.000039 32 H 1.056909 8.644865 17.074071 0.114693 1.001032 0.72066403E+01 0.69997479E+02 1.742409 1.635707 -1.227695 2.294607 0.994491 3.788653 11.095214 0.452947 1.392225 -0.683525 0.016518 0.002952 0.036351 0.040036 -0.005884 0.005041 0.000195 0.013602 0.027645 -0.013774 0.001621 0.012153 1.801829 1.602578 -0.066385 0.260853 1.403574 0.105279 2.399336 0.000080 33 H 6.529040 17.012454 19.963908 0.125830 1.135646 0.82255571E+01 0.80356913E+02 1.733802 1.630186 -0.817452 2.497476 0.999518 3.232876 8.685348 0.517497 1.211547 -0.727272 0.028723 0.027442 -0.014060 0.042139 0.001433 -0.010682 -0.006030 0.000652 -0.032497 -0.017122 0.004005 0.013117 1.776620 1.796311 0.342384 -0.212487 2.011721 -0.272746 1.521828 0.000140 34 H 0.170785 14.749056 19.959800 0.126692 1.173669 0.87006276E+01 0.86036624E+02 1.757607 1.665019 -0.919170 2.450575 0.998630 3.276323 8.801142 0.518387 1.194865 -0.731179 0.040383 -0.009581 -0.019032 0.045660 0.000934 -0.015286 -0.001059 0.011888 -0.020541 -0.016056 -0.002593 0.018649 1.789090 2.128572 -0.246835 -0.293314 1.717200 0.108277 1.521499 0.000199 35 H 3.804174 12.596569 1.910127 0.117669 1.020712 0.74632541E+01 0.73217830E+02 1.770906 1.669406 -1.290732 2.264048 0.994130 3.854281 11.390122 0.445852 1.400318 -0.681687 0.006754 -0.039856 0.002825 0.040523 -0.002936 -0.003472 -0.009346 -0.013795 -0.022518 -0.013321 -0.001387 0.014708 1.821750 1.711620 -0.253513 -0.060497 2.272509 -0.021695 1.481121 0.000209 36 H 1.909436 13.313380 2.998694 0.100957 1.089953 0.78239679E+01 0.77017871E+02 1.795647 1.667542 -1.150350 2.321892 0.995327 3.752264 10.806805 0.466857 1.332778 -0.695987 -0.021112 -0.024271 0.016821 0.036301 -0.002503 -0.009946 -0.002940 -0.002656 -0.018474 -0.013720 0.005169 0.008550 1.861169 1.863827 0.450134 -0.346655 1.998393 -0.400837 1.721286 -0.000010 37 H 1.218596 15.562400 2.863137 0.106662 1.119121 0.82590509E+01 0.81653254E+02 1.774363 1.675755 -0.957065 2.419207 0.998086 3.534126 9.898509 0.485893 1.275036 -0.710243 -0.032033 0.009682 0.018097 0.038044 -0.002134 -0.013326 -0.006398 -0.002470 -0.020701 -0.018249 0.005876 0.012373 1.812567 2.211832 -0.277265 -0.410143 1.608672 0.138149 1.617198 0.000036 38 H 2.442791 17.074071 1.624635 0.115447 0.997542 0.71749994E+01 0.69615229E+02 1.738794 1.632488 -1.225838 2.296226 0.994519 3.780054 11.064959 0.453225 1.392867 -0.683430 -0.016402 0.036524 -0.002933 0.040145 -0.005021 -0.005830 -0.000166 -0.007127 -0.033842 -0.013638 0.001539 0.012099 1.797982 1.599232 -0.260080 -0.066110 2.393767 -0.104925 1.400948 0.000042 39 H 6.529040 13.796046 10.844592 0.125239 1.139051 0.82567517E+01 0.80741190E+02 1.737409 1.633372 -0.819610 2.495975 0.999501 3.238930 8.707016 0.516926 1.211692 -0.727221 0.028752 -0.027332 0.014015 0.042073 -0.001396 0.010682 -0.005998 0.000737 -0.032637 -0.017143 0.004043 0.013100 1.780413 1.800200 -0.343401 0.213169 2.016293 -0.273588 1.524746 0.000204 40 H 0.170785 16.059444 10.848700 0.126448 1.174843 0.87119082E+01 0.86180943E+02 1.759162 1.666396 -0.917065 2.451340 0.998637 3.278698 8.810820 0.518005 1.195292 -0.731072 0.040292 0.009750 0.018882 0.045553 -0.000925 0.015277 -0.001075 0.011693 -0.020864 -0.016139 -0.002441 0.018581 1.790734 2.130709 0.247264 0.293740 1.718785 0.108457 1.522709 0.000280 41 H 3.804174 18.211931 8.359373 0.117795 1.018708 0.74449763E+01 0.72996782E+02 1.769105 1.667798 -1.288357 2.265525 0.994128 3.849863 11.375355 0.445872 1.401054 -0.681569 0.006861 0.039906 -0.002598 0.040575 0.002936 0.003564 -0.009248 -0.013669 -0.022483 -0.013313 -0.001265 0.014578 1.819836 1.709834 0.253153 0.060379 2.269948 -0.021698 1.479726 0.000431 42 H 1.909436 17.495120 7.270806 0.100956 1.089811 0.78227826E+01 0.77003428E+02 1.795509 1.667429 -1.150210 2.321956 0.995326 3.752204 10.806503 0.466866 1.332800 -0.695983 -0.021183 0.024374 -0.016625 0.036321 0.002495 0.009933 -0.002943 -0.002745 -0.018704 -0.013756 0.005244 0.008512 1.861032 1.863607 -0.450018 0.346528 1.998330 -0.400785 1.721161 -0.000045 43 H 1.218596 15.246100 7.406363 0.106264 1.120776 0.82746023E+01 0.81844877E+02 1.775930 1.677178 -0.957608 2.418610 0.998072 3.537811 9.910883 0.485757 1.274801 -0.710281 -0.032075 -0.009590 -0.017937 0.037980 0.002155 0.013371 -0.006422 -0.002533 -0.020930 -0.018345 0.005952 0.012394 1.814203 2.213965 0.277516 0.410650 1.610040 0.138260 1.618604 0.000034 44 H 2.442791 13.734429 8.644865 0.114939 0.999285 0.71908544E+01 0.69805890E+02 1.740522 1.634046 -1.226164 2.295637 0.994511 3.784488 11.079989 0.453122 1.392450 -0.683498 -0.016408 -0.036424 0.003083 0.040068 0.005013 0.005888 -0.000190 -0.007067 -0.033986 -0.013714 0.001612 0.012103 1.799804 1.600827 0.260367 0.066256 2.396330 -0.105106 1.402255 0.000082 45 H 3.029340 0.575092 6.742954 0.125375 1.138209 0.82490621E+01 0.80646581E+02 1.736532 1.632599 -0.818911 2.496420 0.999506 3.237461 8.701799 0.517057 1.211674 -0.727230 0.028752 0.014015 0.027363 0.042093 0.010676 0.001410 0.006009 0.016647 0.015195 -0.017125 0.004020 0.013105 1.779487 1.799240 0.212994 0.343144 1.524041 0.273382 2.015181 0.000162 46 H 3.670485 0.579200 4.479556 0.126389 1.175051 0.87137901E+01 0.86203948E+02 1.759347 1.666557 -0.917026 2.451338 0.998636 3.278998 8.811762 0.517990 1.195266 -0.731078 0.040300 0.018876 -0.009731 0.045553 0.015283 0.000922 0.001083 0.016280 -0.007073 -0.016151 -0.002430 0.018581 1.790922 2.130974 0.293804 -0.247291 1.522863 -0.108466 1.718928 0.000285 47 H 0.304474 18.628873 2.327069 0.117594 1.019767 0.74546388E+01 0.73113490E+02 1.770074 1.668667 -1.288947 2.265028 0.994129 3.852200 11.383088 0.445852 1.400697 -0.681629 0.006858 -0.002540 -0.039864 0.040529 0.003585 -0.002934 0.009238 0.004452 0.031729 -0.013331 -0.001232 0.014563 1.820847 1.710797 0.060471 -0.253365 1.480466 0.021684 2.271279 0.000446 48 H 5.409136 17.540306 3.043880 0.100718 1.090534 0.78290557E+01 0.77077757E+02 1.795992 1.667853 -1.149863 2.321923 0.995325 3.753454 10.809673 0.466927 1.332408 -0.696060 -0.021196 -0.016589 -0.024324 0.036279 0.009976 -0.002493 0.002938 0.008017 0.013512 -0.013805 0.005253 0.008551 1.861544 1.864144 0.346692 0.450181 1.721646 0.400931 1.998842 -0.000025 49 H 4.718296 17.675863 5.292900 0.106358 1.120598 0.82728751E+01 0.81823346E+02 1.775728 1.676992 -0.958228 2.418375 0.998069 3.537355 9.909266 0.485790 1.274784 -0.710285 -0.032062 -0.017955 0.009647 0.037993 0.013361 -0.002134 0.006415 0.009187 0.014254 -0.018324 0.005932 0.012392 1.813994 2.213692 0.410577 -0.277511 1.618414 -0.138249 1.609877 0.000035 50 H 5.942491 18.914365 6.804571 0.115115 0.998564 0.71842758E+01 0.69726646E+02 1.739799 1.633395 -1.225867 2.295947 0.994515 3.782669 11.073741 0.453168 1.392615 -0.683472 -0.016403 0.003036 0.036464 0.040098 0.005856 -0.005007 0.000181 0.013425 0.027602 -0.013679 0.001587 0.012093 1.799038 1.600174 0.066194 -0.260243 1.401712 0.105035 2.395227 0.000070 51 H 3.029340 9.694408 3.526546 0.125699 1.136764 0.82367503E+01 0.80498365E+02 1.735259 1.631530 -0.819903 2.496180 0.999504 3.235792 8.696590 0.517142 1.211896 -0.727176 0.028877 -0.014085 -0.027283 0.042150 -0.010668 -0.001496 0.005964 0.016608 0.015189 -0.017075 0.003940 0.013135 1.778123 1.797898 -0.212672 -0.342599 1.523023 0.272947 2.013449 0.000148 52 H 3.670485 9.690300 5.789944 0.126702 1.173492 0.86988697E+01 0.86017742E+02 1.757680 1.665045 -0.916671 2.451709 0.998644 3.276307 8.801974 0.518275 1.195144 -0.731112 0.040287 -0.018951 0.009844 0.045597 -0.015298 -0.000906 0.001062 0.016236 -0.007126 -0.016145 -0.002445 0.018590 1.789200 2.128799 -0.293402 0.246997 1.521528 -0.108354 1.717273 0.000269 53 H 0.304474 12.179627 7.942431 0.118190 1.017271 0.74318465E+01 0.72837787E+02 1.767725 1.666560 -1.287831 2.266097 0.994128 3.846453 11.363882 0.445933 1.401446 -0.681504 0.006863 0.002683 0.039948 0.040622 -0.003527 0.002934 0.009258 0.004335 0.031757 -0.013276 -0.001319 0.014595 1.818389 1.708429 -0.060248 0.252863 1.478655 0.021716 2.268083 0.000388 54 H 5.409136 13.268194 7.225620 0.101267 1.088558 0.78113745E+01 0.76863469E+02 1.794269 1.666327 -1.149471 2.322572 0.995340 3.749111 10.795829 0.466970 1.332982 -0.695956 -0.021178 0.016689 0.024402 0.036366 -0.009897 0.002469 0.002928 0.007915 0.013388 -0.013690 0.005213 0.008476 1.859725 1.862249 -0.346186 -0.449625 1.720002 0.400451 1.996925 -0.000030 55 H 4.718296 13.132637 4.976600 0.106490 1.119255 0.82604950E+01 0.81670552E+02 1.774443 1.675859 -0.955749 2.419706 0.998094 3.534663 9.899979 0.485900 1.274970 -0.710257 -0.032079 0.018049 -0.009592 0.038038 -0.013381 0.002163 0.006392 0.009163 0.014133 -0.018320 0.005919 0.012401 1.812629 2.211923 -0.410148 0.277108 1.617298 -0.138042 1.608667 0.000041 56 H 5.942491 11.894135 3.464929 0.114704 1.001009 0.72064117E+01 0.69994651E+02 1.742377 1.635678 -1.227673 2.294621 0.994492 3.788576 11.094913 0.452952 1.392219 -0.683526 -0.016519 -0.002954 -0.036351 0.040037 -0.005884 0.005044 0.000195 0.013600 0.027642 -0.013773 0.001619 0.012154 1.801798 1.602548 -0.066382 0.260846 1.403551 0.105279 2.399295 0.000073 57 C 2.256607 3.820254 20.216948 -0.045413 39.964175 0.45699643E+03 0.10791834E+05 10.090666 7.090455 0.001556 2.002540 0.999202 27.553725 77.333480 0.628720 0.412541 -1.075294 -0.001209 0.027773 0.003243 0.027988 0.004303 0.032753 0.016126 0.012446 0.012362 -0.031994 -0.009203 0.041197 12.608984 11.476909 -2.442798 -2.283517 19.372775 -2.547694 6.977267 0.013085 58 C 1.045010 4.184205 0.200461 -0.108960 33.169703 0.41429687E+03 0.96173914E+04 8.944291 6.775752 0.271056 2.063860 0.999806 28.797330 82.095194 0.634930 0.415561 -1.065423 -0.010404 0.028395 -0.009698 0.031758 0.016363 -0.003139 -0.002309 0.011976 -0.005956 -0.016432 -0.002703 0.019135 10.380716 10.330220 -2.626556 -1.945099 15.137855 -0.401097 5.674074 0.004797 59 C 0.654444 5.538547 0.181565 -0.087733 33.401760 0.42326420E+03 0.98916743E+04 9.040578 6.887149 -0.001834 1.972528 0.999672 29.059662 83.489516 0.623662 0.420241 -1.061007 0.012714 -0.026522 -0.004518 0.029757 -0.002332 -0.007465 0.011412 0.032796 0.014294 -0.023415 0.003576 0.019839 10.469429 9.287073 -1.505622 -1.763698 16.474885 -0.620403 5.646328 -0.000418 60 C 1.442576 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2.134337 0.996847 27.407733 72.787623 0.686220 0.366348 -1.131998 -0.004349 0.009131 0.005134 0.011342 -0.041932 0.019086 0.025203 -0.040207 0.084234 -0.069611 0.023899 0.045712 9.613614 8.066144 -0.849073 -1.187744 14.200325 -0.782684 6.574373 0.063217 175 O 5.255150 19.152823 9.780261 -0.534889 36.110751 0.57712391E+03 0.14137295E+05 8.765111 7.506601 0.269212 2.133497 0.997647 27.816493 74.073502 0.682905 0.366141 -1.132156 0.001050 -0.021198 0.002569 0.021379 -0.037920 -0.008511 -0.012535 -0.057577 0.064570 -0.060509 0.020372 0.040137 9.847867 8.363420 -0.485668 0.712559 14.602090 1.820319 6.578092 0.067199 176 O 0.242879 18.332906 10.379794 -0.533396 34.109169 0.52680238E+03 0.12621891E+05 8.414221 7.127326 0.244002 2.121063 0.998532 27.624955 72.909146 0.706956 0.361607 -1.134944 -0.017957 -0.013161 -0.000212 0.022264 0.035367 -0.004721 0.002094 0.077597 0.112548 -0.071380 0.031558 0.039823 9.561496 11.122800 3.712833 1.537158 11.340476 2.077680 6.221213 0.058176 177 O 6.660629 0.305620 8.094420 -0.543956 32.748266 0.50698728E+03 0.12030453E+05 8.145695 6.955499 0.322182 2.140576 0.998838 27.774311 72.934461 0.721324 0.357842 -1.137994 0.012494 0.000980 -0.010719 0.016491 0.005331 -0.034601 0.019868 -0.010949 -0.194143 -0.079897 0.038029 0.041868 9.267661 10.050753 -2.122463 -3.460317 6.776248 2.734994 10.975983 0.061040 178 O 1.641359 20.029427 8.761116 -0.512820 35.296204 0.56452181E+03 0.13752431E+05 8.625245 7.426413 0.245817 2.134348 0.996844 27.401503 72.766424 0.686276 0.366361 -1.131990 -0.004326 0.004989 -0.009091 0.011236 0.019044 0.041952 -0.025186 -0.062276 0.018171 -0.069618 0.023893 0.045725 9.611185 8.064380 -1.187621 0.849114 6.573160 0.782472 14.196014 0.063131 179 O 1.755450 20.049761 1.386177 -0.535134 36.121870 0.57733501E+03 0.14143776E+05 8.766786 7.507868 0.269144 2.133382 0.997648 27.821781 74.091298 0.682860 0.366131 -1.132162 0.000987 0.002606 0.021354 0.021535 -0.008530 0.037866 0.012503 -0.060962 0.054127 -0.060429 0.020344 0.040084 9.849671 8.364944 0.712880 0.485025 6.579033 -1.820995 14.605038 0.067239 180 O 3.742579 0.110294 2.206094 -0.533399 34.109115 0.52678688E+03 0.12621414E+05 8.414176 7.127172 0.243941 2.121057 0.998529 27.624917 72.908498 0.706972 0.361602 -1.134949 -0.017944 -0.000202 0.013340 0.022361 -0.004724 -0.035312 -0.002100 -0.017409 -0.172512 -0.071297 0.031523 0.039774 9.561398 11.123209 1.537402 -3.713161 6.221083 -2.077706 11.339903 0.058270 181 O 6.660629 9.963880 2.175080 -0.536041 32.474511 0.50159640E+03 0.11869389E+05 8.096212 6.914515 0.327675 2.144365 0.998818 27.651574 72.483568 0.724155 0.357438 -1.138447 0.011595 -0.001540 0.008493 0.014455 -0.004957 0.035981 0.021850 -0.009825 -0.191144 -0.080489 0.037664 0.042825 9.209276 9.990251 2.109452 3.438073 6.732959 2.714045 10.904618 0.023128 182 O 1.641359 10.779073 1.508384 -0.505091 35.035810 0.55915851E+03 0.13587858E+05 8.578882 7.387293 0.249606 2.137673 0.996777 27.286069 72.344442 0.688689 0.365988 -1.132398 -0.004366 -0.005317 0.006792 0.009668 -0.018813 -0.042277 -0.024683 -0.062495 0.024910 -0.069865 0.024081 0.045784 9.558029 8.020454 1.180448 -0.844562 6.534081 0.775582 14.119551 0.024097 183 O 1.755450 10.758739 8.883323 -0.534986 36.110374 0.57711852E+03 0.14137094E+05 8.764932 7.506469 0.269395 2.133567 0.997645 27.816623 74.073052 0.682925 0.366132 -1.132166 0.001139 -0.002597 -0.021003 0.021193 0.008553 -0.038025 0.012596 -0.061231 0.053874 -0.060658 0.020464 0.040194 9.847773 8.363001 -0.712318 -0.485907 6.577819 -1.819850 14.602500 0.066974 184 O 3.742579 10.159206 8.063406 -0.533673 34.114676 0.52691004E+03 0.12625105E+05 8.414961 7.127923 0.244029 2.121011 0.998532 27.628462 72.920048 0.706947 0.361594 -1.134955 -0.018016 0.000137 -0.012952 0.022189 0.004735 0.035431 -0.002053 -0.017550 -0.172940 -0.071498 0.031583 0.039915 9.562434 11.123661 -1.537245 3.713413 6.221613 -2.077804 11.342028 0.057825 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.742460 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= 127828 The rms potential error without charges in kcal/mol is= 1.23618 The rms potential error with partial charges in kcal/mol is= 0.51450 The RRMSE value at monopole order= 0.41620 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51262 The RRMSE value at monopole order with cloud penetration is= 0.41468 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26737 The RRMSE value at dipole order= 0.21629 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25142 The RRMSE value at dipole order with cloud penetration= 0.20339 ****************************************************** 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.