145 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.108000 0.000000 0.000000 }, { 2.288666 12.913761 0.000000 }, { 5.329982 3.276059 13.114101 }] Cu 4.719880 4.438076 3.797450 0.804168 Cu 15.006768 11.751744 9.316651 0.803674 Cu 6.054000 0.000000 0.000000 0.904281 H 10.504566 3.683322 10.934537 0.390159 H 8.671475 1.517771 0.911430 0.116947 H 13.108971 5.939911 3.441140 0.403282 H 8.221793 3.440810 7.896000 0.133745 H 7.477602 7.918194 12.125298 0.133960 H 13.685892 4.339607 3.894888 0.089394 H 4.043076 1.503837 4.898117 0.119359 H 5.533441 7.416484 3.231314 0.119231 H 7.797659 4.287453 2.957230 0.119640 H 11.640759 1.369206 4.452237 0.142718 H 11.494361 2.695876 5.281048 0.130697 H 17.028216 5.057602 12.605274 0.126728 H 16.436983 6.358894 11.957437 0.139269 H 9.750274 6.781279 1.495008 0.131306 H 10.105656 6.830092 3.024112 0.129597 H 14.242860 7.567248 12.565932 0.173976 H 9.130686 5.719733 0.062948 0.164326 H 15.545357 8.374431 12.230211 0.171385 H 13.164281 3.605013 10.440136 0.113654 H 10.636265 5.916076 4.612229 0.170380 H 9.801872 4.698614 5.140728 0.189314 H 11.363040 4.697181 5.279737 0.166218 H 12.203106 0.663360 2.732979 0.170990 H 11.470439 0.450149 1.362555 0.167999 H 0.775731 1.128255 1.399275 0.176909 H 9.222082 12.506498 2.179564 0.390152 H 11.055173 14.672049 12.202671 0.116909 H 6.617677 10.249909 9.672961 0.403289 H 11.504855 12.749010 5.218101 0.133723 H 12.249046 8.271626 0.988803 0.133956 H 6.040756 11.850213 9.219213 0.089379 H 15.683572 14.685983 8.215984 0.119343 H 14.193207 8.773336 9.882787 0.119196 H 11.928989 11.902367 10.156871 0.119538 H 8.085889 14.820614 8.661864 0.142701 H 8.232287 13.493944 7.833053 0.130663 H 2.698432 11.132218 0.508827 0.126735 H 3.289665 9.830926 1.156664 0.139266 H 9.976374 9.408541 11.619093 0.131279 H 9.620992 9.359728 10.089989 0.129585 H 5.483788 8.622572 0.548169 0.173960 H 10.595962 10.470087 13.051153 0.164329 H 4.181291 7.815389 0.883890 0.171362 H 6.562367 12.584807 2.673965 0.113643 H 9.090383 10.273744 8.501872 0.170387 H 9.924776 11.491206 7.973373 0.189268 H 8.363608 11.492639 7.834364 0.166214 H 5.234876 2.612699 10.381122 0.171005 H 8.256209 15.739671 11.751546 0.167986 H 18.950917 15.061565 11.714826 0.176919 C 8.711235 1.344251 -0.001836 0.093839 C 7.516720 1.293531 3.918756 0.569709 C 13.576677 6.808899 1.321770 -0.090854 C 7.776341 2.593023 6.127039 -0.043064 C 8.094704 1.500885 5.312260 -0.019696 C 8.418369 2.710024 7.354781 -0.138945 C 7.071178 8.652727 12.524884 -0.123479 C 2.086224 5.703055 0.733341 -0.038571 C 13.868966 7.290496 2.738355 0.618101 C 14.040423 3.524217 4.166219 0.082503 C 3.255346 1.964293 4.715962 0.160274 C 6.277344 6.876060 3.093879 0.150968 C 7.489295 5.164436 2.951066 0.097379 C 3.121546 4.887090 1.459862 0.553442 C 6.749164 3.610126 5.731124 0.562843 C 11.874695 2.310192 4.476892 -0.175045 C 10.881887 3.046498 0.874711 -0.042283 C 10.245858 4.938750 2.243560 -0.068275 C 10.260092 4.287214 0.997590 0.110590 C 11.304622 3.013600 3.248625 -0.056048 C 11.391871 2.394115 2.000687 0.108999 C 16.282089 5.677519 12.629797 -0.160319 C 10.743839 4.302004 3.390257 0.075266 C 9.643292 6.319163 2.340474 -0.169679 C 14.896029 8.182324 12.910701 -0.526746 C 13.614693 3.986547 11.159444 0.145217 C 10.625557 4.962352 4.724748 -0.515177 C 12.047264 1.034048 1.861153 -0.519724 C 5.685431 11.569510 0.001836 0.093832 C 12.209928 14.896289 9.195345 0.569738 C 6.149971 9.380921 11.792331 -0.090827 C 11.950307 13.596797 6.987062 -0.042937 C 11.631944 14.688935 7.801841 -0.019846 C 11.308279 13.479796 5.759320 -0.138487 C 12.655470 7.537093 0.589217 -0.123501 C 17.640424 10.486765 12.380760 -0.038506 C 5.857682 8.899324 10.375746 0.618108 C 5.686225 12.665603 8.947882 0.082458 C 16.471302 14.225527 8.398139 0.160260 C 13.449304 9.313760 10.020222 0.150992 C 12.237353 11.025384 10.163035 0.097259 C 16.605102 11.302730 11.654239 0.553420 C 12.977484 12.579694 7.382977 0.562884 C 7.851953 13.879628 8.637209 -0.175059 C 8.844761 13.143322 12.239390 -0.042308 C 9.480790 11.251070 10.870541 -0.068255 C 9.466556 11.902606 12.116511 0.110564 C 8.422026 13.176220 9.865476 -0.056034 C 8.334777 13.795705 11.113414 0.108986 C 3.444559 10.512301 0.484304 -0.160319 C 8.982809 11.887816 9.723844 0.075242 C 10.083356 9.870657 10.773627 -0.169679 C 4.830619 8.007496 0.203400 -0.526751 C 6.111955 12.203273 1.954657 0.145208 C 9.101091 11.227468 8.389353 -0.515168 C 7.679384 15.155772 11.252948 -0.519718 N 6.247338 5.536035 3.219118 -0.291014 N 3.225017 3.250182 4.280443 -0.299990 N 13.110957 4.002068 12.419840 -0.253663 N 13.337252 2.458811 4.498530 0.196679 N 15.042498 4.959479 12.317944 0.181991 N 8.223149 6.225102 2.673703 0.195466 N 7.453961 7.345779 2.759600 -0.264963 N 2.074652 1.442009 4.852742 -0.250215 N 14.785211 4.553071 11.043122 -0.243479 N 13.479310 10.653785 9.894983 -0.291126 N 16.501631 12.939638 8.833658 -0.300028 N 6.615691 12.187752 0.694261 -0.253682 N 6.389396 13.731009 8.615571 0.196641 N 4.684150 11.230341 0.796157 0.182001 N 11.503499 9.964718 10.440398 0.195459 N 12.272687 8.844041 10.354501 -0.265199 N 17.651996 14.747811 8.261359 -0.250377 N 4.941437 11.636749 2.070979 -0.243488 O 3.582226 5.382534 2.519875 -0.568518 O 10.412213 4.134347 11.613586 -0.778550 O 5.917362 3.255341 4.829923 -0.542626 O 7.870270 2.049592 3.009817 -0.528684 O 13.354918 6.681617 3.691095 -0.467415 O 6.747219 4.705093 6.302899 -0.547899 O 9.041123 13.221457 3.794696 -0.485979 O 14.548903 8.339355 2.837105 -0.488318 O 3.457143 3.776908 1.001393 -0.551267 O 16.144422 10.807286 10.594226 -0.568620 O 9.314435 12.055473 1.500515 -0.778524 O 13.809286 12.934479 8.284178 -0.543232 O 11.856378 14.140228 10.104284 -0.527445 O 6.371730 9.508203 9.423006 -0.467415 O 12.979429 11.484727 6.811202 -0.547447 O 10.685525 2.968363 9.319405 -0.486270 O 5.177745 7.850465 10.276996 -0.488325 O 16.269505 12.412912 12.112708 -0.551352 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 4.719880 4.438076 3.797450 0.804168 66.471657 0.91819094E+03 0.24414389E+05 14.290326 10.513501 1.104892 2.269522 0.996228 41.660006 103.405254 0.510270 0.451433 -1.111656 0.002319 -0.005288 -0.014472 0.015581 -0.073796 0.036394 -0.018409 -0.071746 -0.088126 -0.078032 -0.027892 0.105924 18.296354 26.276265 2.781662 4.052523 13.292918 -6.047829 15.319878 -0.676551 2 Cu 15.006768 11.751744 9.316651 0.803674 66.517556 0.91885670E+03 0.24436945E+05 14.297419 10.517847 1.104259 2.269173 0.996226 41.671073 103.448893 0.510117 0.451479 -1.111608 -0.002350 0.005330 0.014513 0.015638 -0.073775 0.036447 -0.018527 -0.071689 -0.088312 -0.077989 -0.027994 0.105983 18.306353 26.291629 2.783456 4.055023 13.299631 -6.051328 15.327798 0.786152 3 Cu 6.054000 0.000000 0.000000 0.904281 50.146438 0.81662114E+03 0.20974209E+05 11.678524 9.787555 1.453979 2.400147 0.998375 39.574616 94.872107 0.542103 0.439905 -1.124861 0.000005 0.000008 0.000008 0.000012 -0.061638 0.038940 -0.020349 -0.046315 0.002839 -0.072946 -0.011232 0.084178 13.261825 20.026226 4.367340 -0.702733 9.218019 -2.113338 10.541230 0.002696 4 H 10.504566 3.683322 10.934537 0.390159 0.428430 0.25482988E+01 0.19514887E+02 1.069862 1.036347 -1.463679 2.317452 0.998104 2.595329 7.256121 0.506057 1.580488 -0.647660 -0.006226 0.002436 -0.018546 0.019715 -0.004192 0.005149 -0.004478 0.001557 -0.008907 -0.006711 -0.002775 0.009486 1.086757 0.955302 0.022171 0.012929 1.037131 0.214205 1.267838 0.000595 5 H 8.671475 1.517771 0.911430 0.116947 1.093635 0.78155367E+01 0.77219043E+02 1.808266 1.673905 -1.518519 2.151395 0.993705 3.909686 11.427703 0.461112 1.344417 -0.691734 -0.006629 0.004650 0.046921 0.047615 -0.000068 0.005707 0.000721 -0.000798 0.020113 -0.006300 -0.002949 0.009249 1.856807 1.507283 0.082382 -0.082162 1.477875 0.286921 2.585263 -0.000023 6 H 13.108971 5.939911 3.441140 0.403282 0.391762 0.22304718E+01 0.16513009E+02 1.018743 0.977293 -1.361975 2.399634 0.999656 2.357827 6.470727 0.515220 1.605773 -0.645427 -0.005907 -0.021380 -0.000498 0.022187 0.003284 -0.003747 -0.000139 -0.013435 -0.004091 -0.008616 0.000348 0.008268 1.040551 0.956558 0.141407 -0.020385 1.291187 -0.058338 0.873908 0.000009 7 H 8.221793 3.440810 7.896000 0.133745 1.081954 0.82170095E+01 0.80686968E+02 1.706334 1.652236 -1.085939 2.378955 0.997661 3.324266 9.113144 0.500674 1.245839 -0.718326 -0.006145 0.033665 0.025008 0.042385 -0.002614 -0.001162 0.012332 -0.009147 0.024996 -0.010214 -0.007344 0.017558 1.714782 1.505324 -0.138065 -0.032131 1.800679 0.276969 1.838343 -0.000180 8 H 7.477602 7.918194 12.125298 0.133960 1.025153 0.78344844E+01 0.76236190E+02 1.664344 1.629255 -0.970487 2.433813 0.998665 3.303164 9.098584 0.495400 1.270571 -0.712772 0.016592 -0.036227 -0.018172 0.043794 -0.005768 -0.005521 0.012793 -0.007314 0.009990 -0.010210 -0.007968 0.018178 1.655824 1.596126 -0.228405 -0.083063 1.846110 0.157092 1.525234 0.000036 9 H 13.685892 4.339607 3.894888 0.089394 1.148739 0.81323149E+01 0.81438140E+02 1.900796 1.730947 -1.433413 2.186446 0.992467 4.042993 12.035261 0.442698 1.381608 -0.684608 -0.009844 0.040777 -0.011052 0.043380 -0.007495 -0.001889 -0.004615 -0.005990 -0.022725 -0.010630 -0.001635 0.012265 1.974424 1.789326 -0.408439 0.150147 2.563099 -0.503287 1.570847 0.000091 10 H 4.043076 1.503837 4.898117 0.119359 1.146771 0.78091981E+01 0.76528620E+02 1.848595 1.664919 -0.994244 2.424532 0.998168 3.442173 9.762778 0.469545 1.331102 -0.699004 0.044663 -0.028001 0.011656 0.053988 -0.006628 0.005044 -0.012368 -0.007846 -0.036652 -0.017929 -0.001456 0.019385 1.952344 2.554313 -0.493269 0.291530 1.699162 -0.148648 1.603556 -0.000004 11 H 5.533441 7.416484 3.231314 0.119231 1.229100 0.85121878E+01 0.84593612E+02 1.895895 1.711323 -0.842446 2.500561 0.999308 3.315947 9.240055 0.477700 1.290192 -0.709821 -0.042512 0.032701 0.009305 0.054436 -0.006431 -0.007922 0.000051 -0.007162 -0.044726 -0.017973 0.002555 0.015418 1.983160 2.442599 -0.661990 -0.041513 1.983162 0.021667 1.523719 0.000013 12 H 7.797659 4.287453 2.957230 0.119640 1.032622 0.74122934E+01 0.72593027E+02 1.775972 1.658392 -1.371068 2.223431 0.995018 3.873596 11.437162 0.449481 1.391403 -0.682780 0.007307 -0.045406 0.000864 0.045998 -0.001701 -0.001297 0.002099 -0.000420 -0.007318 -0.003428 -0.000448 0.003876 1.818245 1.654825 -0.361413 -0.038404 2.415612 -0.140030 1.384298 0.000286 13 H 11.640759 1.369206 4.452237 0.142718 0.986591 0.75525396E+01 0.73779316E+02 1.708601 1.660960 -1.030964 2.409549 0.996518 3.498618 10.076441 0.457729 1.369798 -0.690424 -0.016593 -0.035248 -0.002404 0.039033 0.008905 0.005870 0.001122 -0.014948 -0.029012 -0.013552 -0.003386 0.016938 1.727727 1.564144 0.221056 -0.083093 1.997600 -0.028239 1.621436 -0.000112 14 H 11.494361 2.695876 5.281048 0.130697 0.987922 0.73989862E+01 0.71713205E+02 1.689972 1.627841 -0.933248 2.446258 0.997487 3.484964 9.909060 0.470540 1.343022 -0.695735 -0.020468 0.012755 0.026608 0.035911 -0.004803 0.001150 0.005635 0.012383 0.023608 -0.013309 0.003813 0.009496 1.730502 1.639386 -0.140470 -0.332847 1.534113 0.109335 2.018006 0.000037 15 H 17.028216 5.057602 12.605274 0.126728 1.005030 0.74083070E+01 0.71407299E+02 1.675504 1.602145 -0.754089 2.526099 0.999384 3.378121 9.397471 0.489065 1.299320 -0.705627 0.030601 -0.012570 -0.000463 0.033086 -0.001804 -0.001196 0.004356 0.011825 -0.018583 -0.009177 -0.000334 0.009511 1.714312 1.825867 -0.448543 -0.007766 1.878525 0.062186 1.438545 -0.000003 16 H 16.436983 6.358894 11.957437 0.139269 0.997085 0.73481133E+01 0.71762984E+02 1.751044 1.658549 -1.257303 2.290733 0.994592 3.729892 10.974838 0.446755 1.403821 -0.681694 0.007855 0.023932 -0.020905 0.032733 -0.001582 0.004081 -0.001776 0.006451 0.000101 -0.004031 -0.002515 0.006546 1.802719 1.499474 0.170131 -0.160004 2.161395 -0.422949 1.747287 0.000016 17 H 9.750274 6.781279 1.495008 0.131306 1.033404 0.78173539E+01 0.76806263E+02 1.741157 1.673396 -0.974927 2.427240 0.997031 3.523660 10.082792 0.464088 1.343287 -0.695800 0.008914 0.018888 -0.031520 0.037812 0.000450 -0.001939 -0.009399 -0.002122 0.017320 -0.008286 -0.004039 0.012324 1.765189 1.533656 0.098332 -0.175492 1.664657 -0.321964 2.097253 -0.000047 18 H 10.105656 6.830092 3.024112 0.129597 1.127980 0.87935988E+01 0.87896406E+02 1.775366 1.721759 -0.766692 2.522684 0.999292 3.358591 9.313988 0.484722 1.264181 -0.715127 0.018637 0.021303 0.021437 0.035506 0.008454 0.001473 0.009916 -0.003189 -0.001243 -0.011831 -0.002431 0.014262 1.782515 1.780741 0.191666 0.288287 1.716921 0.193691 1.849883 -0.000045 19 H 14.242860 7.567248 12.565932 0.173976 0.934805 0.71035797E+01 0.68242756E+02 1.642545 1.607758 -0.969478 2.445345 0.998414 3.334256 9.479626 0.467231 1.364568 -0.692053 -0.011175 -0.011919 -0.004830 0.017038 0.006614 -0.000907 0.003254 0.001733 0.003843 -0.008294 0.001792 0.006502 1.644238 1.714781 0.290883 0.232105 1.786655 0.128870 1.431276 0.000000 20 H 9.130686 5.719733 0.062948 0.164326 0.884991 0.65451951E+01 0.61598022E+02 1.581477 1.541215 -0.890921 2.478852 0.998887 3.296642 9.273522 0.478219 1.360928 -0.692590 -0.006607 0.014567 0.006120 0.017126 -0.006147 -0.000350 -0.001456 -0.008825 -0.013516 -0.005992 -0.003917 0.009910 1.587055 1.460834 -0.314440 -0.056195 1.820320 0.151697 1.480011 -0.000002 21 H 15.545357 8.374431 12.230211 0.171385 0.868054 0.63962439E+01 0.60930117E+02 1.654771 1.593489 -1.431356 2.220402 0.993401 3.751621 11.255851 0.431912 1.488690 -0.665229 0.012229 0.003504 -0.010066 0.016222 0.000545 -0.001236 -0.001947 0.000091 0.002495 -0.001935 -0.000857 0.002792 1.683190 1.777391 0.164086 -0.418655 1.496886 -0.252328 1.775294 0.000006 22 H 13.164281 3.605013 10.440136 0.113654 1.226011 0.82760659E+01 0.82525390E+02 1.951652 1.726299 -1.086483 2.378344 0.996762 3.579122 10.335863 0.454887 1.350328 -0.694514 -0.025856 -0.016984 -0.042711 0.052738 0.006687 0.000527 0.002524 0.003399 0.047881 -0.014971 -0.001302 0.016272 2.083833 1.979213 0.360442 0.578785 1.843185 0.629493 2.429101 -0.000074 23 H 10.636265 5.916076 4.612229 0.170380 0.909690 0.64968115E+01 0.59671791E+02 1.477236 1.430336 -0.848572 2.498760 0.999562 2.978260 7.690156 0.564716 1.180883 -0.733927 -0.002246 0.016767 0.000078 0.016917 -0.001492 0.000211 0.003659 -0.015767 0.003494 -0.008639 -0.000460 0.009099 1.483972 1.241336 -0.007200 0.024601 1.881768 -0.127434 1.328812 0.000006 24 H 9.801872 4.698614 5.140728 0.189314 0.857529 0.61176286E+01 0.56655931E+02 1.555663 1.495207 -0.903805 2.490429 0.998809 3.171262 8.872930 0.482607 1.370410 -0.690827 -0.014538 -0.004526 0.006777 0.016666 0.002144 -0.001304 0.004285 0.001401 0.001998 -0.005591 0.001366 0.004225 1.583989 1.929932 0.194510 -0.375475 1.315526 -0.146039 1.506510 -0.000030 25 H 11.363040 4.697181 5.279737 0.166218 0.977113 0.70774929E+01 0.66840053E+02 1.594759 1.529802 -0.748920 2.543517 0.999892 3.086157 8.252024 0.523030 1.240001 -0.720369 0.011284 -0.004486 0.010430 0.016007 -0.004026 0.005494 0.003640 0.004867 0.007126 -0.009094 0.001760 0.007334 1.616545 1.806209 -0.205085 0.326640 1.430750 -0.125004 1.612675 -0.000011 26 H 12.203106 0.663360 2.732979 0.170990 1.005954 0.75805053E+01 0.73886277E+02 1.711918 1.649903 -1.139081 2.365726 0.996611 3.382576 9.631000 0.466649 1.346635 -0.695576 -0.002029 -0.005252 0.016584 0.017513 0.006281 -0.003681 -0.003899 -0.006919 0.006899 -0.008479 -0.001258 0.009737 1.722054 1.399187 -0.112091 0.131727 1.550003 -0.109513 2.216972 -0.000012 27 H 11.470439 0.450149 1.362555 0.167999 0.929148 0.67610060E+01 0.63594866E+02 1.583904 1.527345 -0.805052 2.517881 0.999565 3.166600 8.657286 0.503270 1.293880 -0.707484 -0.014659 -0.008163 -0.002887 0.017025 0.004349 0.002165 0.000461 -0.000740 -0.010922 -0.004702 -0.001810 0.006511 1.606526 1.531478 0.192128 0.253609 1.715242 0.333730 1.572859 0.000006 28 H 0.775731 1.128255 1.399275 0.176909 0.885495 0.66451695E+01 0.62598460E+02 1.567923 1.542365 -0.809915 2.523098 0.999447 3.208411 8.946308 0.484339 1.342454 -0.696935 0.016134 0.007184 -0.006183 0.018712 0.003732 -0.007892 -0.001616 0.008454 -0.008859 -0.007690 -0.003828 0.011518 1.571556 1.884972 -0.077625 -0.287732 1.372545 0.056055 1.457151 0.000005 29 H 9.222082 12.506498 2.179564 0.390152 0.428423 0.25482751E+01 0.19514843E+02 1.069895 1.036378 -1.463592 2.317503 0.998104 2.595395 7.256553 0.506018 1.580599 -0.647643 0.006224 -0.002423 0.018538 0.019704 -0.004201 0.005142 -0.004471 0.001553 -0.008953 -0.006710 -0.002776 0.009486 1.086791 0.955332 0.022172 0.012932 1.037163 0.214214 1.267877 0.000602 30 H 11.055173 14.672049 12.202671 0.116909 1.093749 0.78164969E+01 0.77229874E+02 1.808292 1.673932 -1.518464 2.151388 0.993708 3.909711 11.427378 0.461146 1.344296 -0.691758 0.006634 -0.004646 -0.046911 0.047605 -0.000076 0.005695 0.000719 -0.000771 0.020072 -0.006278 -0.002953 0.009232 1.856831 1.507302 0.082385 -0.082152 1.477900 0.286931 2.585289 -0.000025 31 H 6.617677 10.249909 9.672961 0.403289 0.391747 0.22303608E+01 0.16511987E+02 1.018719 0.977271 -1.361969 2.399644 0.999656 2.357769 6.470536 0.515223 1.605781 -0.645426 0.005905 0.021381 0.000499 0.022187 0.003286 -0.003746 -0.000137 -0.013431 -0.004088 -0.008615 0.000348 0.008267 1.040526 0.956539 0.141400 -0.020385 1.291151 -0.058336 0.873889 -0.000009 32 H 11.504855 12.749010 5.218101 0.133723 1.081986 0.82171917E+01 0.80689030E+02 1.706365 1.652255 -1.085716 2.379071 0.997662 3.324169 9.112829 0.500671 1.245840 -0.718328 0.006153 -0.033652 -0.025028 0.042388 -0.002609 -0.001178 0.012320 -0.009172 0.025042 -0.010205 -0.007354 0.017559 1.714811 1.505323 -0.138080 -0.032152 1.800737 0.277023 1.838374 -0.000208 33 H 12.249046 8.271626 0.988803 0.133956 1.025244 0.78353992E+01 0.76247452E+02 1.664448 1.629354 -0.970639 2.433730 0.998664 3.303349 9.099287 0.495383 1.270577 -0.712769 -0.016590 0.036225 0.018168 0.043790 -0.005764 -0.005521 0.012795 -0.007312 0.009998 -0.010211 -0.007967 0.018179 1.655927 1.596223 -0.228428 -0.083067 1.846230 0.157107 1.525328 -0.000017 34 H 6.040756 11.850213 9.219213 0.089379 1.148782 0.81327275E+01 0.81443426E+02 1.900851 1.730998 -1.433389 2.186446 0.992466 4.043133 12.035821 0.442688 1.381619 -0.684606 0.009834 -0.040775 0.011055 0.043376 -0.007494 -0.001889 -0.004615 -0.005988 -0.022746 -0.010633 -0.001633 0.012266 1.974481 1.789390 -0.408451 0.150150 2.563166 -0.503300 1.570886 -0.000077 35 H 15.683572 14.685983 8.215984 0.119343 1.146745 0.78089368E+01 0.76524671E+02 1.848495 1.664836 -0.994108 2.424577 0.998171 3.442070 9.762086 0.469585 1.331013 -0.699022 -0.044666 0.027997 -0.011645 0.053985 -0.006635 0.005040 -0.012367 -0.007867 -0.036674 -0.017931 -0.001464 0.019395 1.952231 2.554154 -0.493229 0.291503 1.699070 -0.148633 1.603469 -0.000034 36 H 14.193207 8.773336 9.882787 0.119196 1.229245 0.85134099E+01 0.84608994E+02 1.896050 1.711451 -0.842422 2.500545 0.999308 3.316248 9.241142 0.477679 1.290199 -0.709818 0.042514 -0.032689 -0.009303 0.054429 -0.006429 -0.007923 0.000048 -0.007155 -0.044734 -0.017976 0.002560 0.015416 1.983329 2.442828 -0.662069 -0.041519 1.983330 0.021670 1.523828 0.000019 37 H 11.928989 11.902367 10.156871 0.119538 1.033121 0.74166437E+01 0.72644860E+02 1.776366 1.658737 -1.371249 2.223233 0.995018 3.874504 11.439836 0.449500 1.391166 -0.682823 -0.007280 0.045361 -0.000857 0.045949 -0.001688 -0.001297 0.002103 -0.000395 -0.007320 -0.003434 -0.000431 0.003865 1.818656 1.655200 -0.361538 -0.038421 2.416205 -0.140078 1.384564 0.000207 38 H 8.085889 14.820614 8.661864 0.142701 0.986710 0.75537503E+01 0.73794558E+02 1.708770 1.661116 -1.031201 2.409421 0.996515 3.498997 10.077970 0.457695 1.369836 -0.690415 0.016584 0.035250 0.002404 0.039030 0.008905 0.005869 0.001122 -0.014956 -0.028997 -0.013549 -0.003389 0.016939 1.727902 1.564301 0.221090 -0.083107 1.997810 -0.028241 1.621595 0.000165 39 H 8.232287 13.493944 7.833053 0.130663 0.988114 0.74008646E+01 0.71736479E+02 1.690227 1.628074 -0.933493 2.446116 0.997483 3.485495 9.911153 0.470491 1.343065 -0.695724 0.020459 -0.012756 -0.026604 0.035904 -0.004804 0.001150 0.005635 0.012373 0.023603 -0.013306 0.003810 0.009495 1.730772 1.639645 -0.140504 -0.332928 1.534331 0.109353 2.018340 -0.000005 40 H 2.698432 11.132218 0.508827 0.126735 1.005007 0.74081001E+01 0.71404845E+02 1.675483 1.602127 -0.754092 2.526103 0.999384 3.378076 9.397332 0.489065 1.299326 -0.705626 -0.030604 0.012569 0.000461 0.033088 -0.001803 -0.001196 0.004356 0.011825 -0.018587 -0.009178 -0.000333 0.009511 1.714291 1.825844 -0.448533 -0.007766 1.878499 0.062185 1.438530 -0.000005 41 H 3.289665 9.830926 1.156664 0.139266 0.997082 0.73480962E+01 0.71762759E+02 1.751040 1.658546 -1.257273 2.290746 0.994592 3.729884 10.974802 0.446756 1.403821 -0.681694 -0.007858 -0.023933 0.020902 0.032733 -0.001580 0.004080 -0.001776 0.006452 0.000098 -0.004031 -0.002513 0.006545 1.802713 1.499473 0.170131 -0.160004 2.161385 -0.422942 1.747282 0.000019 42 H 9.976374 9.408541 11.619093 0.131279 1.033463 0.78179190E+01 0.76813124E+02 1.741213 1.673447 -0.974895 2.427237 0.997031 3.523816 10.083290 0.464085 1.343272 -0.695802 -0.008905 -0.018889 0.031514 0.037805 0.000449 -0.001938 -0.009398 -0.002125 0.017317 -0.008283 -0.004040 0.012323 1.765248 1.533712 0.098339 -0.175508 1.664706 -0.321974 2.097326 0.000058 43 H 9.620992 9.359728 10.089989 0.129585 1.128042 0.87942592E+01 0.87905042E+02 1.775462 1.721847 -0.766736 2.522658 0.999291 3.358745 9.314656 0.484697 1.264216 -0.715119 -0.018629 -0.021304 -0.021439 0.035504 0.008453 0.001474 0.009915 -0.003191 -0.001236 -0.011829 -0.002431 0.014260 1.782615 1.780854 0.191683 0.288312 1.717012 0.193702 1.849979 0.000057 44 H 5.483788 8.622572 0.548169 0.173960 0.934866 0.71041589E+01 0.68249501E+02 1.642594 1.607804 -0.969484 2.445327 0.998414 3.334352 9.479885 0.467234 1.364536 -0.692059 0.011174 0.011921 0.004823 0.017036 0.006614 -0.000908 0.003255 0.001736 0.003837 -0.008295 0.001793 0.006502 1.644287 1.714836 0.290898 0.232116 1.786710 0.128878 1.431316 0.000000 45 H 10.595962 10.470087 13.051153 0.164329 0.884993 0.65452170E+01 0.61598315E+02 1.581483 1.541219 -0.890976 2.478826 0.998887 3.296656 9.273585 0.478217 1.360931 -0.692589 0.006609 -0.014566 -0.006130 0.017130 -0.006148 -0.000353 -0.001455 -0.008823 -0.013522 -0.005994 -0.003916 0.009910 1.587061 1.460839 -0.314440 -0.056199 1.820323 0.151702 1.480020 0.000004 46 H 4.181291 7.815389 0.883890 0.171362 0.868116 0.63967977E+01 0.60936495E+02 1.654823 1.593536 -1.431296 2.220410 0.993401 3.751747 11.256200 0.431916 1.488649 -0.665236 -0.012233 -0.003501 0.010060 0.016221 0.000546 -0.001237 -0.001948 0.000091 0.002491 -0.001936 -0.000856 0.002792 1.683244 1.777452 0.164098 -0.418677 1.496930 -0.252340 1.775351 0.000002 47 H 6.562367 12.584807 2.673965 0.113643 1.226145 0.82771535E+01 0.82539290E+02 1.951816 1.726428 -1.086615 2.378272 0.996760 3.579395 10.336983 0.454861 1.350353 -0.694508 0.025857 0.016984 0.042704 0.052732 0.006694 0.000519 0.002524 0.003398 0.047846 -0.014972 -0.001288 0.016260 2.084020 1.979392 0.360495 0.578862 1.843341 0.629577 2.429329 -0.000059 48 H 9.090383 10.273744 8.501872 0.170387 0.909676 0.64967284E+01 0.59671223E+02 1.477266 1.430363 -0.848560 2.498778 0.999562 2.978260 7.690331 0.564686 1.180943 -0.733913 0.002246 -0.016771 -0.000075 0.016920 -0.001492 0.000211 0.003661 -0.015766 0.003487 -0.008638 -0.000463 0.009101 1.484004 1.241362 -0.007202 0.024604 1.881809 -0.127446 1.328840 -0.000002 49 H 9.924776 11.491206 7.973373 0.189268 0.857702 0.61191842E+01 0.56673829E+02 1.555852 1.495379 -0.903835 2.490369 0.998809 3.171636 8.874193 0.482588 1.370377 -0.690832 0.014531 0.004518 -0.006769 0.016654 0.002142 -0.001302 0.004288 0.001399 0.001991 -0.005590 0.001364 0.004226 1.584187 1.930204 0.194541 -0.375545 1.315665 -0.146062 1.506691 -0.000031 50 H 8.363608 11.492639 7.834364 0.166214 0.977218 0.70785172E+01 0.66852855E+02 1.594944 1.529969 -0.748998 2.543482 0.999892 3.086381 8.253102 0.522967 1.240093 -0.720348 -0.011291 0.004486 -0.010425 0.016009 -0.004026 0.005494 0.003641 0.004867 0.007113 -0.009094 0.001762 0.007332 1.616738 1.806444 -0.205123 0.326700 1.430906 -0.125022 1.612862 -0.000017 51 H 5.234876 2.612699 10.381122 0.171005 1.005912 0.75801263E+01 0.73882063E+02 1.711910 1.649894 -1.139092 2.365734 0.996611 3.382544 9.631047 0.466634 1.346688 -0.695566 0.002024 0.005251 -0.016587 0.017515 0.006281 -0.003680 -0.003899 -0.006920 0.006899 -0.008479 -0.001258 0.009737 1.722046 1.399180 -0.112090 0.131728 1.549993 -0.109505 2.216965 0.000007 52 H 8.256209 15.739671 11.751546 0.167986 0.929202 0.67614980E+01 0.63600586E+02 1.583956 1.527392 -0.805057 2.517864 0.999565 3.166709 8.657630 0.503267 1.293866 -0.707487 0.014655 0.008163 0.002885 0.017021 0.004349 0.002166 0.000461 -0.000743 -0.010921 -0.004703 -0.001809 0.006512 1.606581 1.531524 0.192137 0.253622 1.715306 0.333752 1.572913 0.000010 53 H 18.950917 15.061565 11.714826 0.176919 0.885452 0.66447687E+01 0.62593806E+02 1.567883 1.542327 -0.809889 2.523122 0.999447 3.208322 8.946028 0.484340 1.342469 -0.696933 -0.016137 -0.007185 0.006179 0.018714 0.003731 -0.007890 -0.001615 0.008453 -0.008861 -0.007689 -0.003827 0.011516 1.571515 1.884920 -0.077619 -0.287720 1.372512 0.056053 1.457114 0.000007 54 C 8.711235 1.344251 -0.001836 0.093839 25.309979 0.32038036E+03 0.70272069E+04 7.699612 6.119932 0.227141 2.099912 0.999184 25.877388 73.501168 0.636987 0.438388 -1.043358 -0.038894 -0.028115 -0.027934 0.055529 -0.040678 0.008746 -0.013434 -0.066544 -0.033461 -0.047113 -0.014487 0.061600 8.554532 9.216943 3.096469 0.382226 6.360111 2.023563 10.086541 0.000217 55 C 7.516720 1.293531 3.918756 0.569709 23.549778 0.26710621E+03 0.56247659E+04 7.559991 5.807048 -0.268954 1.956711 0.998930 23.032367 65.096471 0.614367 0.473432 -1.018672 -0.019295 -0.009503 -0.049074 0.053580 -0.097129 -0.016645 0.032315 0.024117 -0.152903 -0.079875 -0.049862 0.129737 8.740861 6.926187 2.290737 1.680737 7.436973 -0.446004 11.859423 -0.006105 56 C 13.576677 6.808899 1.321770 -0.090854 35.274845 0.51331706E+03 0.12530652E+05 9.298021 7.570430 -0.056246 1.966943 0.999245 29.138592 84.274580 0.599282 0.418684 -1.066928 0.013933 0.019673 -0.064833 0.069170 0.021075 -0.007782 -0.004008 0.007409 -0.059619 -0.021618 -0.011105 0.032723 10.209296 9.656020 -2.995155 3.171456 8.944666 -0.221434 12.027201 0.000684 57 C 7.776341 2.593023 6.127039 -0.043064 39.120884 0.47430843E+03 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-0.014877 0.010937 0.018763 0.058381 -0.079023 0.020198 -0.108459 0.064865 -0.132721 0.054476 0.078246 7.130657 5.221180 -0.456435 0.170740 9.212882 1.674027 6.957909 0.001664 134 O 9.041123 13.221457 3.794696 -0.485979 29.127317 0.42826474E+03 0.97057191E+04 7.432882 6.336962 0.788926 2.315922 0.999086 26.212488 66.439862 0.768616 0.351626 -1.147336 0.036865 0.016036 -0.036477 0.054284 0.008302 -0.008522 0.045929 -0.020347 -0.131362 -0.067033 0.012965 0.054069 8.120044 8.096596 3.346115 1.729403 8.603666 2.264829 7.659870 0.133672 135 O 14.548903 8.339355 2.837105 -0.488318 26.934743 0.38339034E+03 0.84426331E+04 6.994233 5.941572 1.016482 2.402970 0.998294 25.734464 64.075332 0.805520 0.345297 -1.153782 0.005752 0.008406 0.002309 0.010444 -0.005472 -0.010416 -0.038495 0.032068 -0.393966 -0.139748 0.057050 0.082697 7.628457 7.031031 3.564225 -0.237842 10.426542 0.086776 5.427799 -0.000626 136 O 3.457143 3.776908 1.001393 -0.551267 27.693919 0.46229646E+03 0.10664525E+05 6.992601 6.509516 0.890418 2.313988 0.999742 27.425236 69.819244 0.772462 0.343723 -1.155461 0.006092 0.008311 -0.009388 0.013939 0.027208 -0.098230 0.024165 -0.088902 -0.113453 -0.136669 0.064733 0.071937 7.084486 5.869238 -1.723724 -0.091091 9.892244 0.813716 5.491976 -0.001133 137 O 16.144422 10.807286 10.594226 -0.568620 42.531893 0.67445660E+03 0.17243799E+05 9.960367 8.223852 -0.139105 1.987241 0.995602 29.176432 80.372478 0.637088 0.376035 -1.120343 -0.019986 0.034430 0.040846 0.057037 0.029217 0.019226 -0.002153 0.024582 0.114675 -0.052577 0.006249 0.046328 11.474837 12.773784 -1.161513 6.187276 8.055597 -2.006747 13.595130 0.070658 138 O 9.314435 12.055473 1.500515 -0.778524 34.191951 0.67890284E+03 0.17367415E+05 8.409993 8.141661 0.188104 2.044203 0.998292 31.767972 87.230991 0.653926 0.366142 -1.129042 0.053321 -0.082414 0.028548 0.102226 -0.106275 0.088299 -0.047888 -0.031323 0.261695 -0.157214 -0.015198 0.172412 8.450645 7.745068 0.075864 0.819799 7.822967 1.205629 9.783900 0.008155 139 O 13.809286 12.934479 8.284178 -0.543232 46.986230 0.68169460E+03 0.17473504E+05 10.705164 8.300305 -0.152706 1.989601 0.995454 28.941403 79.798426 0.630502 0.378992 -1.118274 -0.021228 -0.016600 -0.025599 0.037168 0.019536 0.034766 -0.014177 0.051391 0.058671 -0.051977 -0.000699 0.052676 13.229609 17.714392 -1.764712 8.013981 8.100921 -1.966963 13.873514 0.095762 140 O 11.856378 14.140228 10.104284 -0.527445 34.059217 0.53869857E+03 0.12942230E+05 8.327565 7.228044 0.604359 2.249434 0.995168 27.337086 71.578446 0.700996 0.363686 -1.136553 0.022048 0.016890 -0.016549 0.032331 -0.026705 -0.061668 -0.031030 -0.059894 -0.075007 -0.095165 0.040351 0.054814 9.011940 6.532967 1.358427 -2.021367 8.531733 -3.034160 11.971121 0.088410 141 O 6.371730 9.508203 9.423006 -0.467415 22.090165 0.30494263E+03 0.64295572E+04 6.287355 5.390576 0.241329 2.192744 0.995046 24.227779 61.743639 0.812942 0.357341 -1.128286 -0.031623 -0.073446 0.000284 0.079965 0.023002 -0.024334 -0.043748 -0.055385 -0.168449 -0.074707 -0.007151 0.081858 6.773897 5.551980 2.011665 -1.750848 7.668766 -1.986694 7.100945 -0.000048 142 O 12.979429 11.484727 6.811202 -0.547447 27.521683 0.45093844E+03 0.10381947E+05 7.056952 6.487165 0.657477 2.237203 0.999573 27.715146 71.470562 0.760187 0.349964 -1.145408 0.003517 0.014969 -0.010889 0.018842 0.058187 -0.078943 0.020388 -0.107479 0.064047 -0.132286 0.054374 0.077912 7.128618 5.219785 -0.456090 0.170716 9.210020 1.673579 6.956049 0.007535 143 O 10.685525 2.968363 9.319405 -0.486270 29.126228 0.42825405E+03 0.97053330E+04 7.432307 6.336568 0.789705 2.316154 0.999088 26.213879 66.441034 0.768704 0.351591 -1.147374 -0.036754 -0.015875 0.036312 0.054050 0.008485 -0.009040 0.046237 -0.020101 -0.131986 -0.067589 0.013347 0.054242 8.119366 8.095913 3.345605 1.729340 8.602832 2.264710 7.659354 0.133775 144 O 5.177745 7.850465 10.276996 -0.488325 26.936006 0.38341162E+03 0.84432282E+04 6.994497 5.941776 1.016410 2.402943 0.998294 25.734780 64.076831 0.805498 0.345302 -1.153777 -0.005782 -0.008384 -0.002327 0.010447 -0.005471 -0.010416 -0.038494 0.032078 -0.393960 -0.139746 0.057045 0.082701 7.628762 7.031301 3.564365 -0.237869 10.427011 0.086759 5.427975 0.000760 145 O 16.269505 12.412912 12.112708 -0.551352 27.696510 0.46235460E+03 0.10666203E+05 6.992987 6.509889 0.890264 2.313897 0.999742 27.426995 69.824860 0.772446 0.343719 -1.155464 -0.006113 -0.008340 0.009280 0.013894 0.027179 -0.098191 0.024144 -0.088892 -0.113475 -0.136619 0.064706 0.071913 7.084865 5.869528 -1.723789 -0.091039 9.892736 0.813810 5.492331 0.001619 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.744369 The total net atomic charge of the unit cell is 0.000001 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= 54339 The rms potential error without charges in kcal/mol is= 6.28063 The rms potential error with partial charges in kcal/mol is= 2.74488 The RRMSE value at monopole order= 0.43704 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.74483 The RRMSE value at monopole order with cloud penetration is= 0.43703 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.06357 The RRMSE value at dipole order= 0.16934 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.06365 The RRMSE value at dipole order with cloud penetration= 0.16935 ****************************************************** 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.