116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.641000 0.000000 0.000000 }, { 0.000000 13.153000 0.000000 }, { -1.324248 -6.576504 13.752856 }] Cu -0.228233 9.264840 5.789402 0.761514 Cu 3.224485 2.688339 7.963454 0.735558 Cu 7.544985 -2.688344 7.963454 0.761487 Cu 4.092267 3.888157 5.789402 0.735514 H 1.222804 9.872641 3.121898 0.095082 H 2.592957 8.921679 1.581578 0.124280 H 2.040336 5.422981 3.372200 0.129883 H 0.660860 6.462067 4.865760 0.097610 H 3.361913 5.437450 1.331276 0.096024 H 3.758610 9.642463 5.270094 0.147052 H 4.512807 10.398761 4.123106 0.132414 H 2.918512 -1.316617 5.110561 0.100262 H 3.597686 -1.504705 6.510602 0.101425 H 5.569688 -0.489293 5.602914 0.142727 H 4.752299 -0.168360 4.310145 0.130764 H 1.773448 3.296139 10.630958 0.094073 H 0.403295 2.345176 12.171278 0.124229 H 0.955916 -1.153521 10.380656 0.130183 H 2.335392 -0.114434 8.887096 0.097641 H -0.365661 -1.139053 12.421580 0.096688 H -0.762358 3.065962 8.482762 0.144943 H 7.124445 3.822259 9.629750 0.132157 H 0.077740 5.259882 8.642295 0.101357 H -0.601434 5.071795 7.242254 0.101396 H 6.067564 6.087206 8.149942 0.142832 H 6.884953 6.408139 9.442711 0.129808 H 6.093948 -3.296145 10.630958 0.095078 H 4.723795 -2.345183 12.171278 0.124279 H 5.276416 1.153515 10.380656 0.129880 H 6.655892 0.114429 8.887096 0.097608 H 3.954839 1.139046 12.421580 0.096019 H 3.558142 -3.065967 8.482762 0.147052 H 2.803945 -3.822265 9.629750 0.132414 H 4.398240 7.893113 8.642295 0.100262 H 3.719066 8.081201 7.242254 0.101423 H 1.747064 7.065789 8.149942 0.142726 H 2.564453 6.744856 9.442711 0.130763 H 5.543304 3.280357 3.121898 0.094077 H 6.913457 4.231320 1.581578 0.124233 H 6.360836 7.730017 3.372200 0.130182 H 4.981360 6.690930 4.865760 0.097641 H 7.682413 7.715549 1.331276 0.096686 H 8.079110 3.510534 5.270094 0.144943 H 0.192307 2.754237 4.123106 0.132159 H 7.239012 1.316614 5.110561 0.101358 H 7.918186 1.504701 6.510602 0.101397 H 1.249188 0.489290 5.602914 0.142834 H 0.431799 0.168357 4.310145 0.129811 C 1.389463 8.959823 3.176910 0.084706 C 2.207418 8.395559 2.247217 -0.177543 C 2.462225 7.051323 2.293151 0.121888 C 1.881633 6.337114 3.297385 -0.174241 C 1.063081 6.968458 4.197372 0.101666 C 3.301551 6.366052 1.312022 0.042856 C 5.705809 10.068620 5.759696 0.656248 C 4.379761 10.363247 5.083056 -0.333745 C 3.767093 -1.456039 5.558904 -0.129561 C 4.684061 -0.277530 5.270094 -0.327395 C -0.071189 -1.044350 5.872470 0.667055 C 1.606789 2.383321 10.575946 0.091016 C 0.788834 1.819057 11.505639 -0.183259 C 0.534027 0.474820 11.459705 0.122443 C 1.114619 -0.239388 10.455471 -0.173398 C 1.933171 0.391957 9.555484 0.100972 C -0.305299 -0.210452 12.440834 0.039317 C 5.931443 3.492119 7.993160 0.655560 C 7.257491 3.786746 8.669800 -0.325211 C -0.770841 5.120461 8.193952 -0.130647 C 6.953191 6.298969 8.482762 -0.333442 C 3.067441 5.532150 7.880386 0.662654 C 5.927289 -2.383327 10.575946 0.084706 C 5.109334 -1.819063 11.505639 -0.177545 C 4.854527 -0.474827 11.459705 0.121886 C 5.435119 0.239382 10.455471 -0.174244 C 6.253671 -0.391962 9.555484 0.101662 C 4.015201 0.210444 12.440834 0.042859 C 1.610943 -3.492124 7.993160 0.656248 C 2.936991 -3.786751 8.669800 -0.333744 C 3.549659 8.032535 8.193952 -0.129562 C 2.632691 6.854026 8.482762 -0.327395 C 7.387941 7.620846 7.880386 0.667055 C 5.709963 4.193175 3.176910 0.091015 C 6.527918 4.757439 2.247217 -0.183260 C 6.782725 6.101676 2.293151 0.122443 C 6.202133 6.815884 3.297385 -0.173401 C 5.383581 6.184539 4.197372 0.100971 C 7.622051 6.786948 1.312022 0.039317 C 1.385309 3.084377 5.759696 0.655560 C 0.059261 2.789750 5.083056 -0.325212 C -0.553407 1.456035 5.558904 -0.130646 C 0.363561 0.277527 5.270094 -0.333444 C 4.249311 1.044346 5.872470 0.662655 N 0.819269 8.275866 4.153913 -0.224395 N 3.954812 7.018441 0.423588 -0.184829 N 2.176983 1.699365 9.598943 -0.225448 N -0.958560 0.441937 13.329268 -0.183816 N 6.497483 -1.699370 9.598943 -0.224390 N 3.361940 -0.441945 13.329268 -0.184829 N 5.139769 4.877131 4.153913 -0.225443 N 8.275312 6.134559 0.423588 -0.183815 O 6.587689 9.488573 5.063527 -0.551605 O 0.143175 -2.059761 5.162822 -0.556819 O 5.864884 -2.705574 6.934465 -0.534111 O -0.561295 -1.045666 7.004880 -0.532893 O 5.049563 2.912072 8.689329 -0.548721 O 2.853077 4.516738 8.590034 -0.550706 O 5.772368 3.870926 6.818391 -0.528058 O 3.557547 5.530835 6.747976 -0.526392 O 0.729063 -2.912077 8.689329 -0.551615 O 7.173577 8.636257 8.590034 -0.556828 O 1.451868 9.282070 6.818391 -0.534107 O 7.878047 7.622162 6.747976 -0.532889 O 2.267189 3.664424 5.063527 -0.548718 O 4.463675 2.059758 5.162822 -0.550702 O 1.544384 2.705570 6.934465 -0.528064 O 3.759205 1.045661 7.004880 -0.526397 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 -0.228233 9.264840 5.789402 0.761514 64.508092 0.12148847E+04 0.34402310E+05 13.790896 11.994270 1.271415 2.305612 0.994252 42.731708 106.965902 0.487091 0.444062 -1.124135 0.028079 -0.036149 -0.071930 0.085259 0.057183 0.104884 -0.141790 0.017692 -0.348398 -0.243537 0.112517 0.131020 15.806436 18.329361 -1.071512 0.073802 16.807607 1.141308 12.282341 0.686861 2 Cu 3.224485 2.688339 7.963454 0.735558 65.534748 0.12389747E+04 0.35302245E+05 14.042124 12.206061 1.088477 2.245220 0.993238 43.189928 108.901969 0.476701 0.450941 -1.118392 -0.026511 -0.034506 0.070479 0.082830 -0.056434 0.103561 0.138521 0.020131 -0.340759 -0.238934 0.111841 0.127093 16.106499 18.672337 1.120197 0.046053 17.122066 -1.204643 12.525094 -0.001232 3 Cu 7.544985 -2.688344 7.963454 0.761487 64.508769 0.12148996E+04 0.34402912E+05 13.791155 11.994483 1.271371 2.305594 0.994251 42.731963 106.967551 0.487077 0.444073 -1.124126 -0.028085 0.036155 0.071941 0.085273 0.057195 0.104905 -0.141816 0.017696 -0.348465 -0.243584 0.112540 0.131044 15.806747 18.329733 -1.071542 0.073807 16.807952 1.141337 12.282557 -0.686915 4 Cu 4.092267 3.888157 5.789402 0.735514 65.535464 0.12389912E+04 0.35302982E+05 14.042576 12.206437 1.088347 2.245172 0.993238 43.190178 108.904530 0.476675 0.450963 -1.118374 0.026516 0.034511 -0.070485 0.082839 -0.056457 0.103598 0.138570 0.020135 -0.340884 -0.239020 0.111882 0.127138 16.107040 18.672980 1.120259 0.046043 17.122651 -1.204713 12.525490 0.001305 5 H 1.222804 9.872641 3.121898 0.095082 1.191544 0.85344863E+01 0.83772604E+02 1.752036 1.629767 -0.862755 2.461585 0.999293 3.314343 8.796382 0.534659 1.167091 -0.737381 -0.006700 0.044523 -0.004243 0.045224 0.000606 -0.008968 -0.010888 -0.016959 -0.006501 -0.015835 -0.001393 0.017228 1.795975 1.468894 -0.235529 -0.054481 2.420241 0.190105 1.498789 -0.000025 6 H 2.592957 8.921679 1.581578 0.124280 1.280551 0.98782524E+01 0.10117959E+03 1.877914 1.788991 -1.143382 2.339937 0.996570 3.490686 9.651507 0.492182 1.214976 -0.725627 0.012584 0.022492 -0.023585 0.034935 0.002604 -0.002099 -0.011640 -0.033024 -0.011427 -0.015009 -0.008659 0.023668 1.890181 1.692086 0.137552 -0.346511 1.739339 -0.240769 2.239117 -0.000006 7 H 2.040336 5.422981 3.372200 0.129883 1.055157 0.78604333E+01 0.77467299E+02 1.762595 1.679717 -1.157667 2.336360 0.996505 3.605803 10.391261 0.461718 1.346038 -0.694262 0.007829 -0.034581 0.003312 0.035611 -0.003779 -0.007955 0.005605 -0.012187 -0.004296 -0.011615 -0.001008 0.012623 1.790434 1.528992 -0.144183 -0.045641 2.241020 -0.269410 1.601290 0.000000 8 H 0.660860 6.462067 4.865760 0.097610 0.965466 0.67791927E+01 0.64421473E+02 1.664750 1.560393 -0.956220 2.425669 0.997824 3.559341 10.091039 0.478555 1.346856 -0.693761 -0.016015 -0.026618 0.032942 0.045279 0.002314 -0.007534 -0.007680 -0.018293 -0.002764 -0.013488 -0.001560 0.015048 1.721808 1.596666 0.188367 -0.372415 1.639177 -0.339949 1.929580 -0.000020 9 H 3.361913 5.437450 1.331276 0.096024 1.443968 0.12658241E+02 0.13912029E+03 2.116650 2.088333 -1.223962 2.292100 0.994603 3.862165 11.372115 0.431352 1.291984 -0.708533 0.001348 -0.039210 -0.000516 0.039237 0.008017 0.001567 -0.005972 -0.019565 -0.018790 -0.012030 -0.004892 0.016923 2.101835 1.914754 -0.112245 -0.134908 2.335196 -0.108662 2.055555 0.000003 10 H 3.758610 9.642463 5.270094 0.147052 0.888613 0.65087200E+01 0.61295292E+02 1.587742 1.536066 -0.905962 2.455389 0.997756 3.459769 9.801313 0.478431 1.359425 -0.691356 -0.021431 -0.013987 0.007799 0.026753 0.003723 -0.001492 -0.000792 -0.007751 -0.021428 -0.007454 -0.001595 0.009049 1.621247 1.707584 0.375455 -0.066177 1.821274 -0.046894 1.334884 0.000072 11 H 4.512807 10.398761 4.123106 0.132414 1.090688 0.86484536E+01 0.85410467E+02 1.679055 1.662111 -0.767400 2.511803 0.999550 3.273419 8.793814 0.517751 1.197879 -0.730562 0.003867 0.007503 -0.022289 0.023834 -0.004686 -0.001850 -0.003806 -0.001291 0.018692 -0.008868 0.001207 0.007661 1.669977 1.461655 -0.020684 -0.032379 1.522697 0.115591 2.025579 -0.000683 12 H 2.918512 -1.316617 5.110561 0.100262 1.040883 0.78594460E+01 0.76593639E+02 1.682044 1.624301 -0.683495 2.540778 0.999095 3.490701 9.644426 0.499267 1.258846 -0.713925 -0.025422 0.004779 -0.016586 0.030728 -0.001509 0.005839 -0.002645 0.003592 -0.004183 -0.005978 -0.001621 0.007598 1.714804 2.217683 -0.134937 0.301971 1.507789 -0.011295 1.418939 0.000364 13 H 3.597686 -1.504705 6.510602 0.101425 0.941139 0.74749629E+01 0.72822211E+02 1.637879 1.636622 -0.958228 2.408480 0.996193 3.734897 10.736950 0.467877 1.343752 -0.693851 -0.000255 -0.001564 0.031015 0.031055 0.003793 -0.006299 -0.001244 -0.002497 0.025827 -0.009514 -0.001941 0.011455 1.632634 1.476115 -0.003288 -0.147018 1.540786 -0.050214 1.881002 -0.000123 14 H 5.569688 -0.489293 5.602914 0.142727 0.876213 0.64963048E+01 0.61331643E+02 1.590843 1.548443 -0.970959 2.426798 0.996772 3.522787 10.090057 0.468741 1.384061 -0.686211 0.021412 -0.014159 0.011824 0.028263 -0.001339 0.002329 0.003677 0.010825 -0.005529 -0.007508 0.000544 0.006963 1.620959 2.039791 -0.151911 0.231471 1.535511 -0.063992 1.287575 0.000043 15 H 4.752299 -0.168360 4.310145 0.130764 1.048303 0.82496824E+01 0.79884986E+02 1.583439 1.581512 -0.770763 2.508782 0.999623 3.158502 8.188703 0.556339 1.136943 -0.746011 -0.005090 -0.000627 -0.023075 0.023638 0.001091 0.003180 -0.000155 -0.003171 0.018370 -0.005793 -0.001201 0.006995 1.560673 1.354182 0.031707 -0.014645 1.499270 -0.070711 1.828568 -0.000005 16 H 1.773448 3.296139 10.630958 0.094073 1.200855 0.86149940E+01 0.84780847E+02 1.763218 1.639054 -0.876382 2.455863 0.999130 3.324736 8.841896 0.532231 1.169400 -0.736849 0.006507 0.044751 0.004449 0.045440 -0.000632 -0.008947 0.010802 -0.016400 -0.005914 -0.015628 -0.001357 0.016985 1.807875 1.476932 0.238363 -0.055158 2.439581 -0.192202 1.507113 0.000000 17 H 0.403295 2.345176 12.171278 0.124229 1.280064 0.98758585E+01 0.10114452E+03 1.877036 1.788485 -1.142444 2.340237 0.996515 3.490648 9.649521 0.492393 1.214582 -0.725718 -0.012739 0.022712 0.023768 0.035256 -0.001745 -0.001940 0.011383 -0.033088 -0.011403 -0.014982 -0.008401 0.023383 1.889206 1.691448 -0.137074 -0.345872 1.738576 0.239903 2.237594 0.000001 18 H 0.955916 -1.153521 10.380656 0.130183 1.055292 0.78664067E+01 0.77588003E+02 1.767541 1.684135 -1.170563 2.332134 0.996336 3.610341 10.429157 0.459282 1.352100 -0.693062 -0.007822 -0.034471 -0.003414 0.035512 0.003507 -0.007949 -0.005457 -0.012632 -0.003089 -0.011726 -0.000680 0.012407 1.795630 1.532982 0.144734 -0.045954 2.248117 0.270739 1.605790 -0.000076 19 H 2.335392 -0.114434 8.887096 0.097641 0.969601 0.68122740E+01 0.64786352E+02 1.665999 1.561435 -0.952483 2.426203 0.997995 3.562597 10.089797 0.479875 1.342106 -0.694677 0.016260 -0.026503 -0.032806 0.045200 -0.002659 -0.007232 0.007433 -0.018154 -0.003408 -0.013077 -0.001812 0.014889 1.723178 1.597845 -0.188667 -0.372974 1.640433 0.340467 1.931256 0.000001 20 H -0.365661 -1.139053 12.421580 0.096688 1.446529 0.12692336E+02 0.13962787E+03 2.121752 2.093261 -1.238303 2.286530 0.994501 3.866161 11.399704 0.430070 1.294603 -0.707977 -0.000445 -0.038949 -0.000221 0.038952 -0.006941 0.001471 0.005562 -0.018823 -0.018991 -0.011081 -0.004844 0.015925 2.107042 1.919573 0.112556 -0.135784 2.340403 0.109025 2.061151 0.000002 21 H -0.762358 3.065962 8.482762 0.144943 0.891370 0.65317173E+01 0.61551032E+02 1.589490 1.537558 -0.908520 2.453609 0.997858 3.463951 9.808423 0.478885 1.357273 -0.691800 0.022243 -0.014979 -0.007518 0.027850 -0.003318 -0.001223 0.000820 -0.007869 -0.020689 -0.007125 -0.001561 0.008686 1.623109 1.709727 -0.376600 -0.066430 1.823602 0.047182 1.335999 -0.000127 22 H 7.124445 3.822259 9.629750 0.132157 1.092796 0.86695962E+01 0.85673897E+02 1.681443 1.664329 -0.767566 2.512234 0.999574 3.276024 8.804408 0.517304 1.198148 -0.730501 -0.003450 0.007813 0.022503 0.024069 0.004840 -0.001636 0.003585 -0.000885 0.020586 -0.009125 0.001096 0.008029 1.672345 1.463314 0.020693 -0.032547 1.524379 -0.115795 2.029342 0.000041 23 H 0.077740 5.259882 8.642295 0.101357 1.039671 0.78513160E+01 0.76523392E+02 1.683597 1.625754 -0.691192 2.538263 0.999002 3.489873 9.654559 0.497801 1.262405 -0.713153 0.025013 0.004600 0.016505 0.030319 0.001809 0.005663 0.002710 0.002974 -0.004668 -0.005918 -0.001564 0.007481 1.716409 2.219998 0.134924 0.302499 1.509026 0.011243 1.420202 0.000016 24 H -0.601434 5.071795 7.242254 0.101396 0.941039 0.74781323E+01 0.72891327E+02 1.640618 1.639316 -0.972763 2.402641 0.995974 3.740964 10.771938 0.466294 1.347607 -0.693063 0.000123 -0.001744 -0.030823 0.030872 -0.003715 -0.006276 0.000937 -0.002721 0.026108 -0.009614 -0.001781 0.011394 1.635370 1.478427 0.003241 -0.147467 1.543340 0.050348 1.884343 0.000179 25 H 6.067564 6.087206 8.149942 0.142832 0.879903 0.65337239E+01 0.61795722E+02 1.597307 1.554424 -0.980904 2.421554 0.996601 3.536066 10.149072 0.466981 1.386787 -0.685628 -0.020614 -0.012999 -0.012324 0.027309 0.001794 0.002050 -0.003606 0.011153 -0.006070 -0.007613 0.000472 0.007142 1.627718 2.049396 0.153017 0.232977 1.541722 0.064389 1.292036 -0.000089 26 H 6.884953 6.408139 9.442711 0.129808 1.051751 0.82825920E+01 0.80265854E+02 1.584892 1.582903 -0.764203 2.509138 0.999652 3.166448 8.206581 0.557144 1.134420 -0.746589 0.005349 -0.000470 0.022826 0.023449 -0.000985 0.003179 0.000086 -0.003142 0.018254 -0.005710 -0.001252 0.006962 1.562103 1.355188 -0.031725 -0.014479 1.500562 0.070946 1.830560 0.000585 27 H 6.093948 -3.296145 10.630958 0.095078 1.191541 0.85344500E+01 0.83772081E+02 1.752027 1.629758 -0.862767 2.461579 0.999293 3.314337 8.796331 0.534663 1.167084 -0.737383 0.006700 -0.044523 0.004243 0.045224 0.000605 -0.008968 -0.010888 -0.016959 -0.006501 -0.015835 -0.001393 0.017228 1.795965 1.468886 -0.235527 -0.054481 2.420227 0.190103 1.498781 0.000026 28 H 4.723795 -2.345183 12.171278 0.124279 1.280544 0.98781689E+01 0.10117835E+03 1.877892 1.788971 -1.143385 2.339934 0.996570 3.490676 9.651406 0.492191 1.214959 -0.725631 -0.012584 -0.022492 0.023585 0.034935 0.002604 -0.002100 -0.011640 -0.033024 -0.011428 -0.015009 -0.008659 0.023668 1.890158 1.692067 0.137550 -0.346504 1.739320 -0.240765 2.239086 0.000008 29 H 5.276416 1.153515 10.380656 0.129880 1.055167 0.78605301E+01 0.77468520E+02 1.762608 1.679729 -1.157678 2.336353 0.996505 3.605829 10.391366 0.461716 1.346040 -0.694262 -0.007829 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1.536061 -0.905954 2.455393 0.997756 3.459755 9.801258 0.478432 1.359424 -0.691356 0.021432 0.013987 -0.007798 0.026754 0.003723 -0.001492 -0.000792 -0.007751 -0.021428 -0.007454 -0.001595 0.009049 1.621242 1.707578 0.375453 -0.066177 1.821268 -0.046894 1.334879 -0.000073 33 H 2.803945 -3.822265 9.629750 0.132414 1.090677 0.86483399E+01 0.85409020E+02 1.679041 1.662098 -0.767403 2.511803 0.999550 3.273398 8.793726 0.517754 1.197875 -0.730563 -0.003867 -0.007502 0.022289 0.023834 -0.004686 -0.001850 -0.003806 -0.001291 0.018692 -0.008868 0.001207 0.007661 1.669963 1.461644 -0.020683 -0.032379 1.522685 0.115589 2.025560 0.000684 34 H 4.398240 7.893113 8.642295 0.100262 1.040876 0.78593816E+01 0.76592873E+02 1.682040 1.624297 -0.683499 2.540778 0.999095 3.490687 9.644386 0.499266 1.258849 -0.713924 0.025422 -0.004778 0.016587 0.030728 -0.001509 0.005839 -0.002645 0.003592 -0.004183 -0.005978 -0.001621 0.007598 1.714799 2.217676 -0.134937 0.301971 1.507785 -0.011296 1.418936 -0.000364 35 H 3.719066 8.081201 7.242254 0.101423 0.941142 0.74749910E+01 0.72822537E+02 1.637881 1.636624 -0.958220 2.408483 0.996193 3.734902 10.736960 0.467878 1.343750 -0.693851 0.000256 0.001564 -0.031014 0.031054 0.003793 -0.006299 -0.001244 -0.002498 0.025826 -0.009514 -0.001940 0.011455 1.632636 1.476117 -0.003288 -0.147019 1.540788 -0.050215 1.881004 0.000123 36 H 1.747064 7.065789 8.149942 0.142726 0.876216 0.64963387E+01 0.61332036E+02 1.590847 1.548446 -0.970957 2.426798 0.996772 3.522795 10.090082 0.468740 1.384060 -0.686212 -0.021412 0.014159 -0.011823 0.028262 -0.001339 0.002329 0.003677 0.010825 -0.005529 -0.007508 0.000545 0.006963 1.620963 2.039796 -0.151912 0.231472 1.535515 -0.063993 1.287577 -0.000043 37 H 2.564453 6.744856 9.442711 0.130763 1.048305 0.82497103E+01 0.79885380E+02 1.583447 1.581520 -0.770777 2.508778 0.999623 3.158501 8.188726 0.556334 1.136951 -0.746009 0.005090 0.000628 0.023076 0.023639 0.001091 0.003180 -0.000155 -0.003170 0.018370 -0.005792 -0.001202 0.006994 1.560682 1.354189 0.031707 -0.014645 1.499278 -0.070711 1.828578 0.000007 38 H 5.543304 3.280357 3.121898 0.094077 1.200825 0.86147122E+01 0.84777174E+02 1.763168 1.639011 -0.876372 2.455868 0.999130 3.324694 8.841667 0.532247 1.169376 -0.736854 -0.006507 -0.044751 -0.004448 0.045440 -0.000632 -0.008946 0.010803 -0.016401 -0.005913 -0.015628 -0.001358 0.016986 1.807822 1.476894 0.238351 -0.055154 2.439500 -0.192192 1.507073 0.000001 39 H 6.913457 4.231320 1.581578 0.124233 1.280039 0.98756008E+01 0.10114103E+03 1.876994 1.788447 -1.142437 2.340240 0.996515 3.490612 9.649319 0.492405 1.214563 -0.725722 0.012739 -0.022712 -0.023768 0.035256 -0.001746 -0.001940 0.011384 -0.033088 -0.011403 -0.014983 -0.008401 0.023384 1.889163 1.691412 -0.137069 -0.345858 1.738540 0.239895 2.237538 0.000001 40 H 6.360836 7.730017 3.372200 0.130182 1.055303 0.78665068E+01 0.77589232E+02 1.767551 1.684145 -1.170564 2.332131 0.996336 3.610365 10.429240 0.459281 1.352098 -0.693062 0.007821 0.034471 0.003413 0.035511 0.003507 -0.007949 -0.005457 -0.012632 -0.003088 -0.011727 -0.000680 0.012407 1.795640 1.532991 0.144735 -0.045955 2.248130 0.270741 1.605800 0.000076 41 H 4.981360 6.690930 4.865760 0.097641 0.969603 0.68122925E+01 0.64786567E+02 1.666000 1.561436 -0.952483 2.426202 0.997995 3.562602 10.089812 0.479875 1.342105 -0.694678 -0.016260 0.026503 0.032806 0.045200 -0.002659 -0.007233 0.007433 -0.018154 -0.003408 -0.013077 -0.001812 0.014889 1.723179 1.597846 -0.188667 -0.372974 1.640433 0.340467 1.931257 0.000000 42 H 7.682413 7.715549 1.331276 0.096686 1.446541 0.12692487E+02 0.13963006E+03 2.121771 2.093279 -1.238307 2.286526 0.994501 3.866185 11.399825 0.430066 1.294610 -0.707975 0.000445 0.038948 0.000220 0.038952 -0.006941 0.001471 0.005563 -0.018822 -0.018990 -0.011080 -0.004844 0.015924 2.107061 1.919590 0.112558 -0.135787 2.340423 0.109026 2.061170 -0.000000 43 H 8.079110 3.510534 5.270094 0.144943 0.891369 0.65317146E+01 0.61551003E+02 1.589490 1.537558 -0.908521 2.453608 0.997858 3.463951 9.808424 0.478885 1.357273 -0.691800 -0.022243 0.014978 0.007519 0.027850 -0.003318 -0.001224 0.000820 -0.007869 -0.020689 -0.007125 -0.001561 0.008686 1.623109 1.709727 -0.376599 -0.066429 1.823602 0.047181 1.335999 0.000127 44 H 0.192307 2.754237 4.123106 0.132159 1.092788 0.86694964E+01 0.85672517E+02 1.681420 1.664307 -0.767549 2.512240 0.999574 3.276012 8.804306 0.517314 1.198131 -0.730505 0.003451 -0.007813 -0.022502 0.024069 0.004840 -0.001637 0.003586 -0.000885 0.020586 -0.009125 0.001096 0.008029 1.672322 1.463296 0.020693 -0.032547 1.524360 -0.115792 2.029311 -0.000040 45 H 7.239012 1.316614 5.110561 0.101358 1.039668 0.78512917E+01 0.76523092E+02 1.683594 1.625752 -0.691191 2.538265 0.999002 3.489866 9.654534 0.497801 1.262405 -0.713153 -0.025013 -0.004600 -0.016505 0.030319 0.001809 0.005663 0.002710 0.002975 -0.004669 -0.005918 -0.001564 0.007481 1.716406 2.219994 0.134924 0.302498 1.509023 0.011243 1.420200 -0.000017 46 H 7.918186 1.504701 6.510602 0.101397 0.941034 0.74780820E+01 0.72890728E+02 1.640614 1.639312 -0.972768 2.402641 0.995974 3.740953 10.771905 0.466294 1.347610 -0.693063 -0.000124 0.001744 0.030823 0.030873 -0.003715 -0.006276 0.000936 -0.002721 0.026108 -0.009614 -0.001780 0.011395 1.635366 1.478423 0.003241 -0.147466 1.543337 0.050348 1.884338 -0.000179 47 H 1.249188 0.489290 5.602914 0.142834 0.879903 0.65337274E+01 0.61795769E+02 1.597308 1.554425 -0.980911 2.421551 0.996601 3.536068 10.149082 0.466980 1.386787 -0.685628 0.020614 0.012999 0.012324 0.027310 0.001795 0.002050 -0.003606 0.011153 -0.006070 -0.007614 0.000472 0.007141 1.627718 2.049396 0.153017 0.232976 1.541723 0.064389 1.292036 0.000089 48 H 0.431799 0.168357 4.310145 0.129811 1.051745 0.82825270E+01 0.80265002E+02 1.584879 1.582891 -0.764192 2.509142 0.999652 3.166444 8.206538 0.557150 1.134411 -0.746592 -0.005349 0.000470 -0.022826 0.023449 -0.000985 0.003178 0.000086 -0.003142 0.018255 -0.005710 -0.001252 0.006962 1.562091 1.355178 -0.031725 -0.014478 1.500550 0.070946 1.830544 -0.000584 49 C 1.389463 8.959823 3.176910 0.084706 25.066971 0.31337894E+03 0.68099030E+04 7.502303 5.956919 0.312020 2.121698 0.999809 25.654220 71.635911 0.663789 0.424624 -1.055707 -0.009480 -0.030714 0.034798 0.047372 0.008855 0.035623 -0.003872 -0.009464 -0.031658 -0.042505 0.010607 0.031898 8.405635 6.904789 -1.500114 -3.487690 8.902208 1.730815 9.409907 -0.000419 50 C 2.207418 8.395559 2.247217 -0.177543 31.442003 0.43621806E+03 0.10320124E+05 8.772613 7.065465 -0.065641 1.955030 0.998957 29.989826 88.038587 0.603275 0.429150 -1.050487 -0.003129 -0.003946 0.004366 0.006665 0.017058 0.014889 -0.014576 -0.008290 -0.003202 -0.031273 0.012532 0.018741 9.824891 8.236216 -2.271078 -4.261638 9.732993 2.316479 11.505466 0.000116 51 C 2.462225 7.051323 2.293151 0.121888 33.438665 0.39434947E+03 0.90765569E+04 9.382582 6.820987 -0.268402 1.938685 0.999302 26.216025 75.348589 0.601481 0.442430 -1.044883 -0.000385 0.001945 -0.008921 0.009139 -0.000908 -0.003801 0.012031 -0.003743 0.008498 -0.010938 -0.003464 0.014403 11.962566 11.060149 -2.364177 -7.308185 9.141415 1.704428 15.686132 -0.000426 52 C 1.881633 6.337114 3.297385 -0.174241 32.183811 0.44073101E+03 0.10456505E+05 8.962031 7.119627 -0.058221 1.965926 0.998292 29.703404 87.396524 0.598578 0.431293 -1.048904 -0.000704 0.004570 0.015117 0.015808 0.006618 0.031064 0.009246 -0.012110 -0.017384 -0.035671 0.003630 0.032041 10.424582 9.428662 -1.212627 -5.052034 9.123426 -0.716289 12.721660 0.000134 53 C 1.063081 6.968458 4.197372 0.101666 25.375176 0.33677663E+03 0.74747689E+04 7.711189 6.280394 0.143537 2.073541 0.999185 25.939525 73.958920 0.628329 0.439201 -1.043547 0.017449 0.040958 -0.007468 0.045142 0.019528 0.031528 -0.009196 0.017173 0.021532 -0.040519 0.001796 0.038724 8.666250 7.593278 -1.382833 -3.553043 9.209843 0.567186 9.195628 -0.000479 54 C 3.301551 6.366052 1.312022 0.042856 32.851127 0.36114989E+03 0.82141013E+04 9.393452 6.573539 -0.387182 1.887299 0.996790 27.826471 82.166279 0.600193 0.448686 -1.030771 -0.016148 0.003679 0.008302 0.018526 0.004856 0.076270 0.009059 0.070628 -0.002578 -0.061637 -0.034916 0.096554 12.647679 12.638009 -1.768194 -8.866606 7.003069 1.489163 18.301960 0.000177 55 C 5.705809 10.068620 5.759696 0.656248 19.364873 0.23506340E+03 0.48090618E+04 6.784020 5.534089 0.034929 2.085510 0.999748 21.564845 60.678639 0.612762 0.488583 -1.007592 0.023610 -0.001658 0.013656 0.027325 0.035733 -0.025824 -0.043821 -0.113380 -0.102198 -0.062932 -0.039088 0.102020 7.598942 10.196461 -2.527865 0.717559 5.907263 1.323939 6.693102 -0.000541 56 C 4.379761 10.363247 5.083056 -0.333745 29.720605 0.46767751E+03 0.11194533E+05 8.332317 7.120971 -0.080370 1.961158 0.997188 30.389210 88.074185 0.629337 0.406596 -1.070865 -0.026554 0.080290 0.031344 0.090189 -0.017181 -0.018170 0.002880 -0.032444 -0.017440 -0.031003 0.001315 0.029688 9.367966 10.782016 -1.831345 1.007372 10.690033 1.083556 6.631849 0.000193 57 C 3.767093 -1.456039 5.558904 -0.129561 26.374264 0.41566449E+03 0.97272341E+04 7.918413 6.882202 -0.166351 1.943000 0.999030 28.999527 84.991066 0.612515 0.427310 -1.050393 0.096631 -0.012986 -0.049306 0.109258 0.009726 -0.007741 0.004922 -0.059464 -0.084194 -0.032795 -0.012703 0.045498 8.889947 8.633906 -0.351249 -0.165747 12.510167 0.648864 5.525767 0.001269 58 C 4.684061 -0.277530 5.270094 -0.327395 30.288317 0.45990357E+03 0.10965788E+05 8.480063 7.074386 -0.081261 1.960123 0.997834 30.295760 87.721076 0.629493 0.408077 -1.069563 -0.059267 -0.064308 0.028195 0.091887 0.007574 0.006124 -0.003245 -0.017892 0.012565 -0.016139 0.006272 0.009867 9.759337 7.807345 0.001986 -0.183856 15.604398 0.939398 5.866268 0.000005 59 C -0.071189 -1.044350 5.872470 0.667055 19.620492 0.22857467E+03 0.46419726E+04 6.843961 5.447130 -0.022416 2.070082 0.999737 21.353400 59.789941 0.619574 0.486787 -1.008895 -0.006168 -0.025137 0.014490 0.029663 -0.018128 0.063072 0.000559 0.120941 -0.077857 -0.062015 -0.043722 0.105737 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0.356638 -0.254066 0.083540 0.170525 15.059065 15.216077 1.032043 -11.286799 6.259009 -0.857651 23.702109 -0.000002 101 O 6.587689 9.488573 5.063527 -0.551605 34.749581 0.53925475E+03 0.12972861E+05 8.436597 7.164145 0.448829 2.186885 0.998549 27.712096 72.863896 0.713343 0.356916 -1.140679 0.006978 0.001788 0.018624 0.019969 -0.003771 -0.040666 -0.007167 -0.005528 -0.177956 -0.076071 0.032949 0.043123 9.524450 12.953924 -3.556286 -1.481808 8.542534 2.580443 7.076893 0.054515 102 O 0.143175 -2.059761 5.162822 -0.556819 35.947656 0.54173969E+03 0.13053111E+05 8.647407 7.181263 0.307486 2.138003 0.998058 27.872875 73.444855 0.712099 0.356979 -1.140150 -0.010238 -0.013224 0.018405 0.024868 -0.020755 0.038059 0.045412 -0.027297 -0.163131 -0.090418 0.030584 0.059834 9.967325 6.505317 -0.889266 -0.837584 16.504516 3.349088 6.892143 0.056528 103 O 5.864884 -2.705574 6.934465 -0.534111 34.553684 0.60294496E+03 0.14916470E+05 8.404211 7.648358 0.203319 2.118534 0.996324 27.635024 73.698730 0.680499 0.363823 -1.135159 0.003879 -0.008213 -0.004852 0.010297 0.038450 0.033273 -0.017254 -0.066231 0.073165 -0.076794 0.036686 0.040108 8.839626 9.437248 -0.139798 2.402222 6.712218 1.599743 10.369413 -0.046289 104 O -0.561295 -1.045666 7.004880 -0.532893 33.315217 0.57501901E+03 0.14053898E+05 8.174967 7.452378 0.285152 2.148275 0.996576 27.371347 72.485548 0.691915 0.362192 -1.136762 0.004338 -0.012813 -0.003853 0.014065 0.009856 -0.005649 -0.038556 0.101810 0.070781 -0.077863 0.030134 0.047729 8.508802 7.347293 0.913667 -2.653712 8.532599 -1.255023 9.646515 -0.047133 105 O 5.049563 2.912072 8.689329 -0.548721 34.677390 0.53790914E+03 0.12932880E+05 8.424490 7.154794 0.447384 2.187550 0.998427 27.680590 72.768294 0.713844 0.356875 -1.140670 -0.011848 -0.000798 -0.019346 0.022700 0.003660 -0.039447 0.008075 -0.005414 -0.172099 -0.073821 0.032118 0.041703 9.509775 12.937330 3.548917 -1.478181 8.526422 -2.573684 7.065572 -0.000110 106 O 2.853077 4.516738 8.590034 -0.550706 35.740107 0.53785486E+03 0.12935284E+05 8.610170 7.152022 0.313739 2.141163 0.998026 27.788844 73.137871 0.714120 0.356635 -1.140506 0.010436 -0.016148 -0.020389 0.028025 0.019375 0.039263 -0.045813 -0.029983 -0.167105 -0.091896 0.030654 0.061242 9.922584 6.477772 0.884234 -0.833191 16.426250 -3.333373 6.863729 -0.000087 107 O 5.772368 3.870926 6.818391 -0.528058 34.320800 0.59767337E+03 0.14751909E+05 8.361812 7.610627 0.209148 2.122379 0.996285 27.528219 73.301167 0.682831 0.363420 -1.135606 -0.006637 -0.007720 0.003610 0.010801 -0.038990 0.035175 0.016777 -0.064617 0.076084 -0.078009 0.037936 0.040073 8.793790 9.385133 0.138760 2.386398 6.678158 -1.590397 10.318078 0.000039 108 O 3.557547 5.530835 6.747976 -0.526392 33.069614 0.56953970E+03 0.13884624E+05 8.127852 7.410832 0.292782 2.152575 0.996579 27.264871 72.076615 0.694792 0.361611 -1.137389 -0.003438 -0.016065 0.002528 0.016622 -0.009634 -0.005908 0.039358 0.100695 0.072159 -0.078016 0.030032 0.047984 8.457922 7.303509 -0.906141 -2.635944 8.476816 1.246903 9.593440 0.000068 109 O 0.729063 -2.912077 8.689329 -0.551615 34.749735 0.53925766E+03 0.12972955E+05 8.436643 7.164180 0.448824 2.186881 0.998549 27.712113 72.864126 0.713338 0.356918 -1.140677 -0.006988 -0.001786 -0.018624 0.019972 -0.003770 -0.040666 -0.007169 -0.005527 -0.177961 -0.076073 0.032949 0.043123 9.524506 12.954009 -3.556307 -1.481814 8.542580 2.580457 7.076928 -0.054506 110 O 7.173577 8.636257 8.590034 -0.556828 35.947786 0.54174202E+03 0.13053187E+05 8.647450 7.181296 0.307486 2.138002 0.998058 27.872867 73.445014 0.712094 0.356980 -1.140148 0.010239 0.013235 -0.018405 0.024874 -0.020754 0.038059 0.045412 -0.027299 -0.163138 -0.090419 0.030584 0.059835 9.967379 6.505346 -0.889266 -0.837587 16.504619 3.349100 6.892170 -0.056520 111 O 1.451868 9.282070 6.818391 -0.534107 34.553834 0.60294832E+03 0.14916568E+05 8.404218 7.648367 0.203313 2.118532 0.996324 27.635111 73.698916 0.680501 0.363822 -1.135161 -0.003871 0.008213 0.004861 0.010299 0.038450 0.033271 -0.017253 -0.066230 0.073163 -0.076792 0.036685 0.040106 8.839632 9.437250 -0.139802 2.402211 6.712226 1.599748 10.369421 0.046298 112 O 7.878047 7.622162 6.747976 -0.532889 33.315319 0.57502112E+03 0.14053958E+05 8.174968 7.452380 0.285147 2.148273 0.996576 27.371412 72.485657 0.691917 0.362191 -1.136763 -0.004342 0.012807 0.003862 0.014063 0.009855 -0.005649 -0.038554 0.101808 0.070781 -0.077861 0.030133 0.047728 8.508804 7.347294 0.913663 -2.653713 8.532597 -1.255018 9.646521 0.047142 113 O 2.267189 3.664424 5.063527 -0.548718 34.677179 0.53790492E+03 0.12932764E+05 8.424501 7.154799 0.447371 2.187546 0.998427 27.680375 72.767895 0.713838 0.356879 -1.140666 0.011852 0.000796 0.019357 0.022711 0.003661 -0.039426 0.008077 -0.005387 -0.172091 -0.073804 0.032104 0.041700 9.509791 12.937363 3.548927 -1.478185 8.526432 -2.573684 7.065578 0.000105 114 O 4.463675 2.059758 5.162822 -0.550702 35.739768 0.53784851E+03 0.12935104E+05 8.610160 7.152013 0.313728 2.141161 0.998026 27.788580 73.137291 0.714115 0.356638 -1.140503 -0.010441 0.016152 0.020401 0.028038 0.019365 0.039256 -0.045794 -0.030003 -0.167104 -0.091877 0.030640 0.061238 9.922573 6.477762 0.884227 -0.833184 16.426242 -3.333362 6.863715 0.000083 115 O 1.544384 2.705570 6.934465 -0.528064 34.321202 0.59768204E+03 0.14752164E+05 8.361836 7.610651 0.209148 2.122378 0.996284 27.528458 73.301705 0.682835 0.363417 -1.135610 0.006624 0.007713 -0.003607 0.010788 -0.038995 0.035166 0.016775 -0.064645 0.076114 -0.078018 0.037943 0.040075 8.793813 9.385160 0.138768 2.386393 6.678179 -1.590402 10.318102 -0.000043 116 O 3.759205 1.045661 7.004880 -0.526397 33.069912 0.56954593E+03 0.13884801E+05 8.127857 7.410838 0.292792 2.152577 0.996579 27.265080 72.077004 0.694797 0.361607 -1.137392 0.003439 0.016052 -0.002524 0.016609 -0.009628 -0.005907 0.039349 0.100726 0.072189 -0.078027 0.030041 0.047986 8.457927 7.303511 -0.906139 -2.635943 8.476824 1.246901 9.593444 -0.000072 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000061 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= 57306 The rms potential error without charges in kcal/mol is= 2.06669 The rms potential error with partial charges in kcal/mol is= 0.50891 The RRMSE value at monopole order= 0.24624 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51150 The RRMSE value at monopole order with cloud penetration is= 0.24750 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45344 The RRMSE value at dipole order= 0.21940 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45433 The RRMSE value at dipole order with cloud penetration= 0.21984 ****************************************************** 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.