144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.713000 0.000000 0.000000 }, { -0.041922 13.053933 0.000000 }, { 0.000000 0.000000 13.568000 }] Cu 8.302146 5.383181 13.022973 0.775666 Cu 4.725432 7.670752 6.238973 0.775846 Cu 0.368932 7.670752 0.545027 0.775956 Cu 3.945646 5.383181 7.329027 0.775767 H 6.829953 4.935692 10.475853 0.094370 H 6.411369 3.420130 8.821914 0.129826 H 7.961850 0.570457 11.165107 0.124009 H 8.355766 2.170869 12.751206 0.086558 H 6.240780 1.191824 8.062106 0.089544 H 6.334196 0.048300 9.128550 0.114742 H 7.046472 11.582755 7.501747 0.105767 H 6.872016 12.728890 6.443443 0.073566 H 8.117462 1.764892 6.722944 0.081574 H 0.354434 1.956785 7.957632 0.103900 H 3.556997 3.960563 0.728602 0.128227 H 4.257117 5.171968 0.020352 0.148024 H 5.028792 4.993129 2.219725 0.103210 H 4.287270 6.363792 2.033843 0.102036 H 3.126214 4.072827 3.229184 0.132262 H 2.333424 5.400412 2.984960 0.141494 H 6.197625 8.118241 3.691853 0.094354 H 6.616209 9.633803 2.037914 0.129805 H 5.065728 12.483476 4.381107 0.123987 H 4.671812 10.883064 5.967206 0.086534 H 6.786798 11.862109 1.278106 0.089524 H 6.693382 13.005633 2.344550 0.114723 H 5.981106 1.471178 0.717747 0.105769 H 6.155562 0.325043 13.227443 0.073560 H 4.910116 11.289041 13.506944 0.081561 H 3.960144 11.097148 1.173632 0.103894 H 0.757581 9.093370 7.512602 0.128199 H 0.057461 7.881965 6.804352 0.148006 H 7.998786 8.060804 9.003725 0.103200 H 0.027308 6.690141 8.817843 0.102028 H 1.188364 8.981106 10.013184 0.132267 H 1.981154 7.653521 9.768960 0.141513 H 1.841125 8.118241 3.092147 0.094362 H 2.259709 9.633803 4.746086 0.129819 H 0.709228 12.483476 2.402893 0.123997 H 0.315312 10.883064 0.816794 0.086538 H 2.430298 11.862109 5.505894 0.089535 H 2.336882 13.005633 4.439450 0.114724 H 1.624606 1.471178 6.066253 0.105767 H 1.799062 0.325043 7.124557 0.073564 H 0.553616 11.289041 6.845056 0.081569 H 8.316644 11.097148 5.610368 0.103898 H 5.114081 9.093370 12.839398 0.128221 H 4.413961 7.881965 -0.020352 0.148021 H 3.642286 8.060804 11.348275 0.103207 H 4.383808 6.690141 11.534157 0.102029 H 5.544864 8.981106 10.338816 0.132247 H 6.337654 7.653521 10.583040 0.141491 H 2.473453 4.935692 9.876147 0.094363 H 2.054869 3.420130 11.530086 0.129811 H 3.605350 0.570457 9.186893 0.124007 H 3.999266 2.170869 7.600794 0.086550 H 1.884280 1.191824 12.289894 0.089533 H 1.977696 0.048300 11.223450 0.114734 H 2.689972 11.582755 12.850253 0.105761 H 2.515516 12.728890 0.340557 0.073562 H 3.760962 1.764892 0.061056 0.081569 H 4.710934 1.956785 12.394368 0.103898 H 7.913497 3.960563 6.055398 0.128203 H 8.613617 5.171968 6.763648 0.148009 H 0.672292 4.993129 4.564275 0.103203 H 8.643770 6.363792 4.750157 0.102036 H 7.482714 4.072827 3.554816 0.132284 H 6.689924 5.400412 3.799040 0.141514 C 7.070673 4.046719 10.614246 0.111147 C 6.809583 3.139471 9.614285 -0.199719 C 7.140609 1.804054 9.791619 0.168019 C 7.728117 1.454208 10.998085 -0.203447 C 7.962863 2.425421 11.948116 0.079311 C 6.821506 0.783236 8.722867 -0.185187 C 7.504196 12.305943 7.044506 -0.123864 C 0.018450 1.309048 7.319936 -0.123159 C 2.272060 5.516592 0.382211 0.654668 C 3.627076 4.929165 0.716526 -0.325428 C 4.164893 5.401717 2.057180 -0.130762 C 3.209371 5.038818 3.191194 -0.333357 C 3.629474 5.538784 4.550572 0.659934 C 5.956905 9.007214 3.830246 0.111124 C 6.217995 9.914462 2.830285 -0.199749 C 5.886969 11.249879 3.007619 0.168012 C 5.299461 11.599725 4.214085 -0.203455 C 5.064715 10.628512 5.164116 0.079317 C 6.206072 12.270697 1.938867 -0.185180 C 5.523382 0.747990 0.260506 -0.123870 C 4.296128 11.744885 0.535936 -0.123156 C 2.042518 7.537341 7.166211 0.654646 C 0.687502 8.124768 7.500526 -0.325420 C 0.149685 7.652216 8.841180 -0.130751 C 1.105207 8.015115 9.975194 -0.333361 C 0.685104 7.515149 11.334572 0.659950 C 1.600405 9.007214 2.953754 0.111135 C 1.861495 9.914462 3.953715 -0.199720 C 1.530469 11.249879 3.776381 0.168025 C 0.942961 11.599725 2.569915 -0.203446 C 0.708215 10.628512 1.619884 0.079315 C 1.849572 12.270697 4.845133 -0.185182 C 1.166882 0.747990 6.523494 -0.123864 C -0.060372 11.744885 6.248064 -0.123155 C 6.399018 7.537341 13.185789 0.654666 C 5.044002 8.124768 12.851474 -0.325428 C 4.506185 7.652216 11.510820 -0.130758 C 5.461707 8.015115 10.376806 -0.333351 C 5.041604 7.515149 9.017428 0.659932 C 2.714173 4.046719 9.737754 0.111138 C 2.453083 3.139471 10.737715 -0.199739 C 2.784109 1.804054 10.560381 0.168013 C 3.371617 1.454208 9.353915 -0.203457 C 3.606363 2.425421 8.403884 0.079315 C 2.465006 0.783236 11.629133 -0.185185 C 3.147696 12.305943 13.307494 -0.123866 C 4.374950 1.309048 13.032064 -0.123161 C 6.628560 5.516592 6.401789 0.654648 C 7.983576 4.929165 6.067474 -0.325422 C 8.521393 5.401717 4.726820 -0.130756 C 7.565871 5.038818 3.592806 -0.333367 C 7.985974 5.538784 2.233428 0.659950 N 7.652881 3.719588 11.773496 -0.245619 N 8.014315 0.240976 8.037276 -0.148008 N 5.374697 9.334345 4.989496 -0.245637 N 5.013263 12.812957 1.253276 -0.148010 N 1.018197 9.334345 1.794504 -0.245669 N 0.656763 12.812957 5.530724 -0.148014 N 3.296381 3.719588 8.578504 -0.245612 N 3.657815 0.240976 12.314724 -0.148006 O 1.416265 4.758289 13.425129 -0.548006 O 2.087827 6.723037 0.670124 -0.538770 O 3.469908 4.761814 5.534523 -0.547600 O 4.087517 6.705414 4.630216 -0.554945 O 2.898313 8.295644 6.641129 -0.548036 O 2.226751 6.330896 7.454124 -0.538820 O 0.844670 8.292119 12.318523 -0.547540 O 0.227061 6.348519 11.414216 -0.554913 O 7.254813 8.295644 0.142871 -0.547987 O 6.583251 6.330896 12.897876 -0.538785 O 5.201170 8.292119 8.033477 -0.547585 O 4.583561 6.348519 8.937784 -0.554960 O 5.772765 4.758289 6.926871 -0.548052 O 6.444327 6.723037 6.113876 -0.538807 O 7.826408 4.761814 1.249477 -0.547564 O 8.444017 6.705414 2.153784 -0.554896 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 8.302146 5.383181 13.022973 0.775666 63.706874 0.11990168E+04 0.33842821E+05 13.660511 11.915393 1.230770 2.295776 0.994157 42.495192 106.214092 0.488700 0.444041 -1.124107 -0.023790 -0.074615 -0.034516 0.085585 -0.094534 -0.042782 -0.143293 0.212723 0.144986 -0.242924 0.111204 0.131720 15.218065 16.338581 -0.824542 -0.207664 12.187963 1.192688 17.127650 -0.690203 2 Cu 4.725432 7.670752 6.238973 0.775846 63.698679 0.11988281E+04 0.33835808E+05 13.658539 11.913750 1.231240 2.295958 0.994160 42.491694 106.199053 0.488782 0.443988 -1.124152 0.023787 0.074609 -0.034508 0.085575 -0.094523 0.042782 0.143284 0.212708 0.144978 -0.242907 0.111198 0.131709 15.215804 16.336120 -0.824410 0.207643 12.186197 -1.192390 17.125094 -0.690095 3 Cu 0.368932 7.670752 0.545027 0.775956 63.694709 0.11987380E+04 0.33832423E+05 13.657501 11.912891 1.231549 2.296068 0.994161 42.489997 106.191368 0.488828 0.443957 -1.124178 0.023789 0.074616 0.034511 0.085584 -0.094530 -0.042783 -0.143290 0.212720 0.144988 -0.242919 0.111203 0.131716 15.214610 16.334838 -0.824339 -0.207616 12.185321 1.192280 17.123673 0.689790 4 Cu 3.945646 5.383181 7.329027 0.775767 63.701794 0.11988969E+04 0.33838448E+05 13.659477 11.914519 1.230994 2.295869 0.994158 42.492957 106.205492 0.488737 0.444020 -1.124125 -0.023790 -0.074612 0.034512 0.085580 -0.094536 0.042788 0.143306 0.212742 0.144997 -0.242943 0.111215 0.131728 15.216890 16.337312 -0.824480 0.207662 12.187007 -1.192499 17.126351 0.690362 5 H 6.829953 4.935692 10.475853 0.094370 0.972393 0.68388193E+01 0.65376932E+02 1.693458 1.582361 -1.056786 2.376340 0.996458 3.679830 10.593665 0.466661 1.372970 -0.687836 -0.014119 0.044840 -0.009778 0.048017 -0.007675 0.007006 -0.003269 -0.023847 0.006527 -0.017095 0.001824 0.015271 1.739239 1.433703 -0.240404 0.060081 2.362239 -0.047420 1.421775 0.000052 6 H 6.411369 3.420130 8.821914 0.129826 0.887136 0.63724018E+01 0.60352128E+02 1.636932 1.562995 -1.296926 2.269062 0.994642 3.761040 11.074126 0.449856 1.437618 -0.674332 -0.013457 0.012393 -0.027181 0.032764 -0.003891 0.004406 0.003965 -0.012602 0.002209 -0.010407 0.002178 0.008229 1.661966 1.509109 -0.141000 0.310290 1.532660 -0.235521 1.944128 0.000050 7 H 7.961850 0.570457 11.165107 0.124009 1.115781 0.85218639E+01 0.84983822E+02 1.782517 1.716489 -0.956269 2.432139 0.998223 3.463755 9.769692 0.473724 1.296518 -0.706701 0.007597 -0.033064 0.003212 0.034077 -0.002965 0.012483 -0.001002 -0.025253 -0.002090 -0.020365 0.006389 0.013976 1.790178 1.589535 -0.193951 0.053580 2.194808 -0.156315 1.586193 0.000003 8 H 8.355766 2.170869 12.751206 0.086558 1.183681 0.87934707E+01 0.88258849E+02 1.840996 1.729995 -0.916634 2.437092 0.997920 3.580823 10.086062 0.478132 1.276323 -0.710477 0.017004 -0.010042 0.039685 0.044327 -0.003619 0.010966 -0.002491 -0.022661 0.028000 -0.020324 0.005317 0.015007 1.873341 1.785572 -0.085641 0.324551 1.611933 -0.206377 2.222518 0.000040 9 H 6.240780 1.191824 8.062106 0.089544 1.138457 0.93790802E+01 0.96448545E+02 1.839973 1.816311 -1.244575 2.272514 0.994056 3.961999 11.600509 0.451564 1.319020 -0.698940 -0.008035 0.011405 -0.020802 0.025047 0.000585 0.002988 -0.000845 -0.001428 0.005745 -0.003618 -0.000041 0.003659 1.842447 1.970756 -0.264594 0.193852 1.720171 -0.047298 1.836414 0.000007 10 H 6.334196 0.048300 9.128550 0.114742 1.135666 0.90174524E+01 0.91188281E+02 1.809885 1.764367 -0.887385 2.455975 0.997578 3.558491 10.100725 0.467870 1.294570 -0.707103 -0.011061 -0.026963 0.014283 0.032456 0.001664 -0.000113 -0.003854 -0.011035 -0.006127 -0.004871 -0.003345 0.008216 1.813442 1.751545 0.292703 -0.256004 1.956320 -0.157795 1.732461 0.000012 11 H 7.046472 11.582755 7.501747 0.105767 1.026845 0.78296016E+01 0.76243812E+02 1.671582 1.628395 -0.689203 2.545040 0.999369 3.432096 9.484349 0.495256 1.270021 -0.712222 -0.010246 -0.028714 0.018870 0.035855 0.001715 -0.005723 -0.003187 -0.015829 0.003889 -0.011189 0.001614 0.009576 1.677245 1.552697 0.283436 -0.174258 1.950606 -0.185005 1.528432 -0.000010 12 H 6.872016 12.728890 6.443443 0.073566 1.233186 0.10549410E+02 0.11124310E+03 1.902362 1.895218 -1.351810 2.212766 0.992398 4.094740 11.972260 0.454925 1.276796 -0.707669 -0.011331 0.015808 -0.014577 0.024306 -0.006198 0.003674 0.002077 -0.000120 -0.011577 -0.008177 -0.000065 0.008242 1.893827 2.009469 -0.147936 0.371930 1.741301 0.026284 1.930710 -0.000001 13 H 8.117462 1.764892 6.722944 0.081574 1.169101 0.97993341E+01 0.10143714E+03 1.845846 1.837133 -1.093359 2.338711 0.994877 3.894064 11.277459 0.458131 1.291564 -0.705697 -0.016638 0.005852 -0.015296 0.023346 0.002051 -0.002571 -0.006644 0.011031 -0.016146 -0.010894 0.001193 0.009701 1.837300 1.836013 -0.288281 0.212657 1.925668 -0.237665 1.750220 -0.000029 14 H 0.354434 1.956785 7.957632 0.103900 1.009223 0.76679820E+01 0.75163479E+02 1.717886 1.660318 -0.968413 2.410294 0.996078 3.719046 10.716485 0.463498 1.348133 -0.693441 0.015296 0.020405 0.020666 0.032824 0.010009 0.000872 0.003543 -0.003354 0.002370 -0.010781 -0.000048 0.010830 1.748563 1.578305 0.197240 0.179672 1.821934 0.471455 1.845449 -0.000007 15 H 3.556997 3.960563 0.728602 0.128227 0.950137 0.70883707E+01 0.67720567E+02 1.619043 1.569664 -0.840868 2.474934 0.998759 3.452736 9.630678 0.491851 1.303462 -0.703536 0.000810 -0.019637 0.007356 0.020986 -0.002628 0.003529 -0.002215 0.000132 -0.004136 -0.004013 -0.001684 0.005697 1.638944 1.333708 -0.013162 0.012757 2.178936 0.134468 1.404190 0.000661 16 H 4.257117 5.171968 0.020352 0.148024 0.887247 0.65022457E+01 0.61109745E+02 1.577351 1.528702 -0.818918 2.497123 0.998963 3.406417 9.584219 0.483555 1.347763 -0.694087 0.022132 0.008359 -0.012814 0.026906 -0.001311 -0.001930 -0.001757 0.001443 0.010864 -0.004127 -0.000409 0.004536 1.601485 1.674539 0.156864 -0.372299 1.393249 -0.143186 1.736666 -0.000089 17 H 5.028792 4.993129 2.219725 0.103210 0.966569 0.71763696E+01 0.68517303E+02 1.612818 1.561596 -0.659458 2.554412 0.999314 3.449257 9.501531 0.503439 1.274277 -0.710171 0.026064 -0.017469 0.003172 0.031537 -0.005672 0.000290 -0.002574 0.004343 -0.003907 -0.006235 -0.000846 0.007081 1.634225 2.114297 -0.251037 0.169729 1.379704 -0.030303 1.408674 -0.000340 18 H 4.287270 6.363792 2.033843 0.102036 0.973125 0.77297019E+01 0.75715921E+02 1.657402 1.650729 -0.917313 2.427243 0.996930 3.695704 10.552124 0.473000 1.321966 -0.698730 -0.001676 0.030951 -0.001317 0.031024 0.005160 -0.005002 -0.000346 -0.014145 -0.011940 -0.010285 -0.000716 0.011001 1.651930 1.455692 0.113957 0.000084 1.983511 -0.026936 1.516587 0.000003 19 H 3.126214 4.072827 3.229184 0.132262 1.002199 0.77546824E+01 0.74708510E+02 1.596483 1.580654 -0.765229 2.514028 0.999584 3.240955 8.669289 0.526210 1.208205 -0.727190 0.005005 -0.023315 -0.002076 0.023936 -0.001320 -0.001506 -0.000483 -0.007192 -0.004789 -0.004040 -0.000596 0.004637 1.589543 1.348244 0.041498 -0.028679 1.974106 -0.011698 1.446277 -0.000593 20 H 2.333424 5.400412 2.984960 0.141494 0.880232 0.65594158E+01 0.62218305E+02 1.608366 1.565915 -1.029398 2.398364 0.995820 3.588995 10.380430 0.460628 1.401853 -0.682474 -0.019830 0.012390 -0.013263 0.026882 -0.002780 0.001566 0.002857 0.008112 -0.014997 -0.007171 -0.000283 0.007454 1.630583 2.029194 -0.252777 0.117682 1.365773 -0.064018 1.496781 0.000115 21 H 6.197625 8.118241 3.691853 0.094354 0.972432 0.68391616E+01 0.65381044E+02 1.693504 1.582401 -1.056809 2.376321 0.996457 3.679938 10.594056 0.466655 1.372971 -0.687836 0.014118 -0.044838 -0.009773 0.048013 -0.007675 -0.007006 0.003269 -0.023845 0.006524 -0.017094 0.001823 0.015270 1.739287 1.433738 -0.240412 -0.060084 2.362310 0.047420 1.421811 0.000055 22 H 6.616209 9.633803 2.037914 0.129805 0.887174 0.63727492E+01 0.60356220E+02 1.636976 1.563035 -1.296940 2.269046 0.994642 3.761152 11.074517 0.449851 1.437613 -0.674333 0.013458 -0.012392 -0.027179 0.032762 -0.003891 -0.004407 -0.003964 -0.012604 0.002214 -0.010408 0.002180 0.008228 1.662011 1.509148 -0.141006 -0.310302 1.532700 0.235530 1.944184 0.000054 23 H 5.065728 12.483476 4.381107 0.123987 1.115815 0.85221850E+01 0.84987791E+02 1.782552 1.716521 -0.956294 2.432122 0.998223 3.463816 9.769895 0.473720 1.296518 -0.706701 -0.007598 0.033063 0.003211 0.034076 -0.002966 -0.012483 0.001002 -0.025252 -0.002087 -0.020364 0.006389 0.013975 1.790214 1.589563 -0.193958 -0.053582 2.194857 0.156320 1.586221 0.000002 24 H 4.671812 10.883064 5.967206 0.086534 1.183712 0.87937500E+01 0.88262412E+02 1.841038 1.730031 -0.916681 2.437069 0.997919 3.580871 10.086262 0.478123 1.276335 -0.710475 -0.017005 0.010039 0.039686 0.044327 -0.003619 -0.010966 0.002491 -0.022659 0.028000 -0.020323 0.005316 0.015007 1.873385 1.785611 -0.085645 -0.324567 1.611966 0.206386 2.222580 0.000043 25 H 6.786798 11.862109 1.278106 0.089524 1.138496 0.93795043E+01 0.96454069E+02 1.840022 1.816357 -1.244617 2.272488 0.994056 3.962102 11.600909 0.451556 1.319027 -0.698939 0.008035 -0.011407 -0.020799 0.025045 0.000583 -0.002987 0.000844 -0.001427 0.005743 -0.003616 -0.000042 0.003658 1.842496 1.970811 -0.264607 -0.193860 1.720217 0.047300 1.836462 0.000011 26 H 6.693382 13.005633 2.344550 0.114723 1.135715 0.90179518E+01 0.91194637E+02 1.809941 1.764419 -0.887417 2.455953 0.997578 3.558588 10.101088 0.467862 1.294574 -0.707102 0.011061 0.026960 0.014286 0.032454 0.001662 0.000114 0.003854 -0.011033 -0.006125 -0.004869 -0.003345 0.008214 1.813499 1.751599 0.292718 0.256018 1.956385 0.157804 1.732513 0.000011 27 H 5.981106 1.471178 0.717747 0.105769 1.026877 0.78299171E+01 0.76247633E+02 1.671610 1.628422 -0.689217 2.545026 0.999368 3.432170 9.484592 0.495255 1.270012 -0.712224 0.010244 0.028710 0.018872 0.035852 0.001714 0.005723 0.003187 -0.015828 0.003892 -0.011189 0.001614 0.009575 1.677273 1.552722 0.283442 0.174263 1.950641 0.185008 1.528457 -0.000013 28 H 6.155562 0.325043 13.227443 0.073560 1.233214 0.10549737E+02 0.11124745E+03 1.902393 1.895249 -1.351833 2.212751 0.992398 4.094811 11.972533 0.454921 1.276797 -0.707668 0.011330 -0.015811 -0.014574 0.024306 -0.006198 -0.003673 -0.002077 -0.000120 -0.011577 -0.008176 -0.000066 0.008242 1.893858 2.009503 -0.147940 -0.371937 1.741329 -0.026287 1.930741 -0.000001 29 H 4.910116 11.289041 13.506944 0.081561 1.169129 0.97996323E+01 0.10144096E+03 1.845873 1.837159 -1.093367 2.338702 0.994877 3.894122 11.277657 0.458129 1.291562 -0.705697 0.016638 -0.005851 -0.015293 0.023344 0.002051 0.002571 0.006644 0.011030 -0.016146 -0.010893 0.001193 0.009701 1.837327 1.836041 -0.288289 -0.212661 1.925697 0.237671 1.750244 -0.000025 30 H 3.960144 11.097148 1.173632 0.103894 1.009214 0.76679010E+01 0.75162585E+02 1.717887 1.660319 -0.968451 2.410280 0.996077 3.719041 10.716509 0.463493 1.348149 -0.693438 -0.015296 -0.020405 0.020669 0.032826 0.010008 -0.000872 -0.003543 -0.003354 0.002370 -0.010781 -0.000049 0.010830 1.748564 1.578306 0.197241 -0.179673 1.821936 -0.471457 1.845451 -0.000002 31 H 0.757581 9.093370 7.512602 0.128199 0.950163 0.70886102E+01 0.67723393E+02 1.619073 1.569691 -0.840893 2.474917 0.998759 3.452788 9.630846 0.491847 1.303463 -0.703536 -0.000809 0.019637 0.007353 0.020984 -0.002628 -0.003529 0.002214 0.000132 -0.004136 -0.004013 -0.001683 0.005696 1.638975 1.333729 -0.013163 -0.012758 2.178985 -0.134472 1.404213 0.000665 32 H 0.057461 7.881965 6.804352 0.148006 0.887239 0.65021617E+01 0.61108743E+02 1.577346 1.528696 -0.818903 2.497132 0.998963 3.406390 9.584119 0.483554 1.347770 -0.694086 -0.022133 -0.008358 -0.012816 0.026907 -0.001311 0.001930 0.001757 0.001443 0.010866 -0.004127 -0.000409 0.004537 1.601479 1.674533 0.156864 0.372299 1.393243 0.143186 1.736659 -0.000088 33 H 7.998786 8.060804 9.003725 0.103200 0.966571 0.71763939E+01 0.68517671E+02 1.612831 1.561607 -0.659489 2.554400 0.999313 3.449268 9.501606 0.503432 1.274291 -0.710168 -0.026067 0.017470 0.003167 0.031539 -0.005672 -0.000289 0.002574 0.004345 -0.003908 -0.006236 -0.000846 0.007081 1.634238 2.114319 -0.251042 -0.169733 1.379712 0.030304 1.408684 -0.000340 34 H 0.027308 6.690141 8.817843 0.102028 0.973138 0.77298214E+01 0.75717266E+02 1.657407 1.650733 -0.917275 2.427256 0.996930 3.695716 10.552116 0.473004 1.321952 -0.698733 0.001675 -0.030949 -0.001322 0.031022 0.005161 0.005003 0.000346 -0.014144 -0.011937 -0.010287 -0.000715 0.011001 1.651935 1.455694 0.113957 -0.000084 1.983520 0.026936 1.516590 -0.000000 35 H 1.188364 8.981106 10.013184 0.132267 1.002189 0.77545987E+01 0.74707559E+02 1.596479 1.580650 -0.765245 2.514025 0.999584 3.240934 8.669246 0.526208 1.208213 -0.727189 -0.005004 0.023314 -0.002081 0.023935 -0.001320 0.001505 0.000482 -0.007191 -0.004787 -0.004038 -0.000597 0.004635 1.589539 1.348242 0.041499 0.028679 1.974099 0.011698 1.446275 -0.000587 36 H 1.981154 7.653521 9.768960 0.141513 0.880187 0.65589977E+01 0.62213415E+02 1.608320 1.565873 -1.029394 2.398377 0.995821 3.588886 10.380075 0.460631 1.401867 -0.682471 0.019832 -0.012388 -0.013269 0.026886 -0.002780 -0.001567 -0.002857 0.008113 -0.015000 -0.007173 -0.000282 0.007455 1.630536 2.029129 -0.252766 -0.117675 1.365739 0.064015 1.496739 0.000115 37 H 1.841125 8.118241 3.092147 0.094362 0.972415 0.68390102E+01 0.65379204E+02 1.693482 1.582381 -1.056785 2.376335 0.996457 3.679886 10.593858 0.466659 1.372967 -0.687836 0.014119 -0.044838 0.009777 0.048014 -0.007674 0.007005 -0.003269 -0.023845 0.006525 -0.017094 0.001823 0.015270 1.739264 1.433722 -0.240409 0.060083 2.362276 -0.047422 1.421793 -0.000051 38 H 2.259709 9.633803 4.746086 0.129819 0.887145 0.63724758E+01 0.60352975E+02 1.636940 1.563002 -1.296921 2.269062 0.994642 3.761058 11.074175 0.449856 1.437614 -0.674333 0.013458 -0.012393 0.027180 0.032764 -0.003890 0.004407 0.003965 -0.012602 0.002211 -0.010408 0.002179 0.008228 1.661974 1.509116 -0.141001 0.310293 1.532666 -0.235524 1.944139 -0.000050 39 H 0.709228 12.483476 2.402893 0.123997 1.115825 0.85222909E+01 0.84989161E+02 1.782564 1.716532 -0.956303 2.432118 0.998223 3.463838 9.769994 0.473718 1.296519 -0.706701 -0.007598 0.033061 -0.003210 0.034075 -0.002965 0.012483 -0.001001 -0.025250 -0.002087 -0.020364 0.006390 0.013974 1.790226 1.589573 -0.193960 0.053583 2.194874 -0.156321 1.586231 -0.000000 40 H 0.315312 10.883064 0.816794 0.086538 1.183734 0.87939680E+01 0.88265199E+02 1.841062 1.730053 -0.916703 2.437056 0.997919 3.580920 10.086454 0.478119 1.276336 -0.710475 -0.017005 0.010041 -0.039684 0.044326 -0.003619 0.010966 -0.002491 -0.022659 0.027999 -0.020323 0.005316 0.015007 1.873410 1.785635 -0.085646 0.324571 1.611987 -0.206390 2.222608 -0.000037 41 H 2.430298 11.862109 5.505894 0.089535 1.138462 0.93791371E+01 0.96449295E+02 1.839982 1.816319 -1.244581 2.272510 0.994056 3.962014 11.600570 0.451562 1.319024 -0.698940 0.008036 -0.011406 0.020800 0.025047 0.000584 0.002987 -0.000845 -0.001428 0.005744 -0.003617 -0.000041 0.003659 1.842456 1.970766 -0.264597 0.193855 1.720180 -0.047300 1.836423 -0.000007 42 H 2.336882 13.005633 4.439450 0.114724 1.135691 0.90177105E+01 0.91191581E+02 1.809918 1.764398 -0.887405 2.455963 0.997578 3.558541 10.100919 0.467864 1.294577 -0.707102 0.011062 0.026962 -0.014285 0.032455 0.001663 -0.000114 -0.003854 -0.011033 -0.006126 -0.004870 -0.003345 0.008215 1.813475 1.751577 0.292712 -0.256012 1.956357 -0.157800 1.732491 -0.000010 43 H 1.624606 1.471178 6.066253 0.105767 1.026850 0.78296536E+01 0.76244465E+02 1.671588 1.628401 -0.689210 2.545036 0.999369 3.432111 9.484408 0.495255 1.270023 -0.712222 0.010246 0.028712 -0.018872 0.035855 0.001715 -0.005723 -0.003187 -0.015828 0.003889 -0.011189 0.001614 0.009575 1.677252 1.552703 0.283437 -0.174259 1.950614 -0.185005 1.528438 0.000011 44 H 1.799062 0.325043 7.124557 0.073564 1.233197 0.10549534E+02 0.11124466E+03 1.902369 1.895224 -1.351804 2.212766 0.992398 4.094759 11.972306 0.454926 1.276789 -0.707670 0.011331 -0.015810 0.014574 0.024305 -0.006198 0.003673 0.002077 -0.000120 -0.011579 -0.008177 -0.000066 0.008242 1.893833 2.009476 -0.147937 0.371931 1.741307 0.026285 1.930717 0.000003 45 H 0.553616 11.289041 6.845056 0.081569 1.169103 0.97993396E+01 0.10143717E+03 1.845846 1.837133 -1.093348 2.338715 0.994877 3.894061 11.277436 0.458132 1.291563 -0.705697 0.016638 -0.005853 0.015293 0.023345 0.002051 -0.002571 -0.006644 0.011031 -0.016147 -0.010894 0.001193 0.009701 1.837300 1.836013 -0.288282 0.212657 1.925668 -0.237666 1.750220 0.000029 46 H 8.316644 11.097148 5.610368 0.103898 1.009201 0.76677728E+01 0.75160976E+02 1.717870 1.660303 -0.968427 2.410294 0.996078 3.719000 10.716348 0.463496 1.348146 -0.693439 -0.015296 -0.020406 -0.020668 0.032826 0.010009 0.000872 0.003543 -0.003355 0.002370 -0.010782 -0.000049 0.010830 1.748546 1.578291 0.197238 0.179670 1.821917 0.471449 1.845432 0.000008 47 H 5.114081 9.093370 12.839398 0.128221 0.950135 0.70883640E+01 0.67720582E+02 1.619053 1.569673 -0.840907 2.474920 0.998759 3.452742 9.630745 0.491844 1.303478 -0.703533 -0.000810 0.019638 -0.007355 0.020985 -0.002628 0.003529 -0.002215 0.000133 -0.004135 -0.004012 -0.001684 0.005696 1.638955 1.333715 -0.013163 0.012758 2.178952 0.134470 1.404198 -0.000660 48 H 4.413961 7.881965 -0.020352 0.148021 0.887242 0.65021973E+01 0.61109164E+02 1.577345 1.528697 -0.818901 2.497132 0.998963 3.406401 9.584158 0.483555 1.347764 -0.694087 -0.022133 -0.008356 0.012816 0.026906 -0.001311 -0.001931 -0.001757 0.001443 0.010865 -0.004127 -0.000410 0.004537 1.601478 1.674532 0.156863 -0.372297 1.393244 -0.143185 1.736659 0.000090 49 H 3.642286 8.060804 11.348275 0.103207 0.966572 0.71764095E+01 0.68517889E+02 1.612833 1.561610 -0.659495 2.554397 0.999313 3.449276 9.501647 0.503431 1.274293 -0.710168 -0.026065 0.017470 -0.003173 0.031538 -0.005672 0.000290 -0.002574 0.004343 -0.003906 -0.006235 -0.000846 0.007081 1.634241 2.114321 -0.251042 0.169732 1.379716 -0.030304 1.408686 0.000340 50 H 4.383808 6.690141 11.534157 0.102029 0.973156 0.77300180E+01 0.75719736E+02 1.657430 1.650756 -0.917313 2.427235 0.996930 3.695776 10.552354 0.473000 1.321955 -0.698732 0.001676 -0.030948 0.001317 0.031021 0.005160 -0.005002 -0.000347 -0.014143 -0.011938 -0.010285 -0.000716 0.011001 1.651958 1.455714 0.113960 0.000084 1.983548 -0.026937 1.516612 -0.000003 51 H 5.544864 8.981106 10.338816 0.132247 1.002214 0.77548364E+01 0.74710396E+02 1.596505 1.580675 -0.765263 2.514012 0.999584 3.240981 8.669394 0.526204 1.208213 -0.727189 -0.005005 0.023315 0.002077 0.023936 -0.001320 -0.001506 -0.000483 -0.007191 -0.004789 -0.004040 -0.000596 0.004636 1.589565 1.348260 0.041500 -0.028679 1.974137 -0.011698 1.446296 0.000592 52 H 6.337654 7.653521 10.583040 0.141491 0.880227 0.65593591E+01 0.62217606E+02 1.608358 1.565907 -1.029373 2.398376 0.995820 3.588975 10.380344 0.460630 1.401852 -0.682474 0.019830 -0.012389 0.013264 0.026883 -0.002781 0.001566 0.002856 0.008113 -0.014998 -0.007172 -0.000283 0.007455 1.630574 2.029184 -0.252776 0.117681 1.365766 -0.064017 1.496773 -0.000116 53 H 2.473453 4.935692 9.876147 0.094363 0.972412 0.68389846E+01 0.65378951E+02 1.693483 1.582383 -1.056812 2.376324 0.996457 3.679889 10.593894 0.466656 1.372975 -0.687835 -0.014117 0.044840 0.009773 0.048015 -0.007675 -0.007006 0.003268 -0.023846 0.006525 -0.017095 0.001824 0.015271 1.739265 1.433722 -0.240408 -0.060083 2.362278 0.047420 1.421795 -0.000055 54 H 2.054869 3.420130 11.530086 0.129811 0.887173 0.63727329E+01 0.60355984E+02 1.636968 1.563029 -1.296916 2.269057 0.994642 3.761137 11.074440 0.449855 1.437604 -0.674334 -0.013456 0.012392 0.027179 0.032762 -0.003891 -0.004407 -0.003965 -0.012605 0.002212 -0.010409 0.002179 0.008229 1.662003 1.509141 -0.141005 -0.310299 1.532694 0.235528 1.944174 -0.000053 55 H 3.605350 0.570457 9.186893 0.124007 1.115786 0.85219053E+01 0.84984266E+02 1.782514 1.716487 -0.956268 2.432138 0.998223 3.463763 9.769689 0.473727 1.296510 -0.706703 0.007597 -0.033064 -0.003212 0.034077 -0.002965 -0.012484 0.001002 -0.025254 -0.002088 -0.020365 0.006389 0.013976 1.790176 1.589533 -0.193951 -0.053580 2.194803 0.156315 1.586192 0.000000 56 H 3.999266 2.170869 7.600794 0.086550 1.183673 0.87933916E+01 0.88257900E+02 1.840996 1.729994 -0.916648 2.437089 0.997919 3.580802 10.086010 0.478129 1.276333 -0.710476 0.017004 -0.010039 -0.039687 0.044328 -0.003619 -0.010966 0.002491 -0.022659 0.028001 -0.020323 0.005316 0.015007 1.873341 1.785571 -0.085641 -0.324554 1.611931 0.206378 2.222522 -0.000041 57 H 1.884280 1.191824 12.289894 0.089533 1.138501 0.93795471E+01 0.96454523E+02 1.840016 1.816352 -1.244602 2.272493 0.994056 3.962100 11.600866 0.451561 1.319014 -0.698941 -0.008034 0.011404 0.020800 0.025044 0.000585 -0.002987 0.000844 -0.001428 0.005742 -0.003617 -0.000041 0.003658 1.842491 1.970805 -0.264604 -0.193858 1.720211 0.047298 1.836456 -0.000009 58 H 1.977696 0.048300 11.223450 0.114734 1.135683 0.90176295E+01 0.91190539E+02 1.809906 1.764386 -0.887397 2.455967 0.997578 3.558527 10.100860 0.467867 1.294572 -0.707103 -0.011060 -0.026963 -0.014285 0.032456 0.001663 0.000114 0.003854 -0.011034 -0.006126 -0.004870 -0.003345 0.008215 1.813463 1.751564 0.292708 0.256009 1.956345 0.157799 1.732480 -0.000008 59 H 2.689972 11.582755 12.850253 0.105761 1.026870 0.78298488E+01 0.76246867E+02 1.671611 1.628423 -0.689229 2.545024 0.999368 3.432155 9.484571 0.495251 1.270025 -0.712221 -0.010245 -0.028713 -0.018870 0.035854 0.001715 0.005723 0.003187 -0.015828 0.003891 -0.011189 0.001614 0.009575 1.677275 1.552724 0.283444 0.174263 1.950645 0.185010 1.528458 0.000015 60 H 2.515516 12.728890 0.340557 0.073562 1.233207 0.10549661E+02 0.11124653E+03 1.902392 1.895247 -1.351838 2.212751 0.992398 4.094802 11.972530 0.454919 1.276805 -0.707667 -0.011330 0.015808 0.014577 0.024305 -0.006197 -0.003673 -0.002078 -0.000119 -0.011575 -0.008176 -0.000064 0.008240 1.893857 2.009502 -0.147939 -0.371939 1.741328 -0.026286 1.930740 0.000003 61 H 3.760962 1.764892 0.061056 0.081569 1.169133 0.97996902E+01 0.10144176E+03 1.845879 1.837165 -1.093383 2.338695 0.994876 3.894139 11.277735 0.458127 1.291563 -0.705697 -0.016637 0.005850 0.015295 0.023344 0.002052 0.002572 0.006644 0.011030 -0.016144 -0.010894 0.001193 0.009701 1.837333 1.836047 -0.288289 -0.212661 1.925703 0.237670 1.750250 0.000025 62 H 4.710934 1.956785 12.394368 0.103898 1.009243 0.76681860E+01 0.75166024E+02 1.717911 1.660342 -0.968446 2.410276 0.996077 3.719107 10.716721 0.463494 1.348135 -0.693440 0.015295 0.020403 -0.020667 0.032823 0.010008 -0.000872 -0.003543 -0.003353 0.002371 -0.010781 -0.000048 0.010829 1.748589 1.578328 0.197244 -0.179675 1.821962 -0.471467 1.845478 0.000003 63 H 7.913497 3.960563 6.055398 0.128203 0.950163 0.70886110E+01 0.67723383E+02 1.619071 1.569689 -0.840883 2.474921 0.998759 3.452786 9.630830 0.491848 1.303459 -0.703537 0.000808 -0.019637 -0.007354 0.020984 -0.002628 -0.003529 0.002215 0.000132 -0.004137 -0.004013 -0.001683 0.005696 1.638973 1.333727 -0.013163 -0.012758 2.178980 -0.134471 1.404210 -0.000665 64 H 8.613617 5.171968 6.763648 0.148009 0.887244 0.65022120E+01 0.61109350E+02 1.577352 1.528702 -0.818923 2.497122 0.998963 3.406407 9.584185 0.483553 1.347770 -0.694086 0.022133 0.008359 0.012815 0.026907 -0.001311 0.001929 0.001757 0.001443 0.010865 -0.004127 -0.000409 0.004536 1.601485 1.674541 0.156865 0.372301 1.393249 0.143188 1.736667 0.000086 65 H 0.672292 4.993129 4.564275 0.103203 0.966568 0.71763661E+01 0.68517319E+02 1.612825 1.561602 -0.659482 2.554403 0.999314 3.449260 9.501569 0.503434 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4.761814 5.534523 -0.547600 33.049889 0.52002215E+03 0.12387787E+05 8.091665 6.991444 0.500585 2.198759 0.999398 27.609977 72.062022 0.729442 0.352487 -1.145107 0.010645 0.021746 0.015853 0.028940 -0.038651 -0.014852 -0.043081 0.077565 0.107206 -0.089192 0.036478 0.052714 8.800741 5.935796 0.530004 0.471975 7.008112 -2.681487 13.458315 0.058193 132 O 4.087517 6.705414 4.630216 -0.554945 35.645307 0.62043267E+03 0.15450209E+05 8.551566 7.741659 0.277225 2.133709 0.996906 28.022526 74.835373 0.678987 0.362247 -1.137054 -0.005733 -0.004560 0.009587 0.012065 0.002158 0.005847 0.042934 0.013387 -0.204205 -0.084718 0.038002 0.046716 8.869677 7.253400 2.582931 1.291910 10.709955 1.711002 8.645676 -0.045411 133 O 2.898313 8.295644 6.641129 -0.548036 34.992364 0.55685836E+03 0.13509955E+05 8.479586 7.311287 0.454525 2.192412 0.998179 27.718104 73.287038 0.701331 0.359977 -1.137776 0.011880 -0.020547 -0.001105 0.023760 0.054297 -0.000393 0.001457 0.088279 0.121181 -0.090188 0.040403 0.049786 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0.009574 0.012061 0.002156 -0.005850 -0.042941 0.013395 -0.204197 -0.084722 0.038005 0.046717 8.869551 7.253318 2.582895 -1.291911 10.709806 -1.711026 8.645527 -0.045397 137 O 7.254813 8.295644 0.142871 -0.547987 34.991821 0.55684710E+03 0.13509605E+05 8.479479 7.311198 0.454590 2.192436 0.998179 27.717890 73.286099 0.701337 0.359975 -1.137778 0.011883 -0.020538 0.001110 0.023754 0.054292 0.000394 -0.001454 0.088279 0.121170 -0.090182 0.040399 0.049783 9.201337 12.122567 1.534493 3.034732 7.536399 2.383854 7.945045 0.052295 138 O 6.583251 6.330896 12.897876 -0.538785 35.084303 0.60626703E+03 0.15026626E+05 8.513140 7.680816 0.150233 2.100389 0.995890 27.790863 74.302110 0.677215 0.364907 -1.133760 0.007382 0.005685 0.007936 0.012239 -0.040475 -0.038045 -0.014086 -0.071818 0.062618 -0.080686 0.036138 0.044548 8.927846 9.492372 -2.829580 -0.019304 10.875543 1.175480 6.415623 -0.048076 139 O 5.201170 8.292119 8.033477 -0.547585 33.049598 0.52001703E+03 0.12387628E+05 8.091598 6.991399 0.500596 2.198764 0.999398 27.609912 72.061622 0.729447 0.352486 -1.145108 -0.010642 -0.021736 -0.015850 0.028930 -0.038645 -0.014853 -0.043083 0.077555 0.107195 -0.089185 0.036473 0.052713 8.800657 5.935750 0.530004 0.471957 7.008066 -2.681469 13.458155 -0.058196 140 O 4.583561 6.348519 8.937784 -0.554960 35.645592 0.62043915E+03 0.15450420E+05 8.551624 7.741706 0.277222 2.133705 0.996906 28.022668 74.836007 0.678984 0.362248 -1.137053 0.005729 0.004570 -0.009596 0.012074 0.002156 0.005847 0.042944 0.013398 -0.204212 -0.084728 0.038009 0.046719 8.869739 7.253452 2.582951 1.291938 10.710010 1.711046 8.645754 0.045408 141 O 5.772765 4.758289 6.926871 -0.548052 34.992776 0.55686619E+03 0.13510199E+05 8.479664 7.311343 0.454520 2.192407 0.998179 27.718264 73.287724 0.701327 0.359977 -1.137775 -0.011886 0.020560 0.001101 0.023774 0.054299 -0.000393 0.001462 0.088291 0.121193 -0.090196 0.040407 0.049789 9.201549 12.122925 1.534500 -3.034823 7.536522 -2.383875 7.945199 0.052259 142 O 6.444327 6.723037 6.113876 -0.538807 35.084531 0.60627292E+03 0.15026797E+05 8.513152 7.680844 0.150348 2.100420 0.995891 27.791028 74.302428 0.677215 0.364906 -1.133762 -0.007385 -0.005668 0.007946 0.012240 -0.040466 0.038043 0.014083 -0.071824 0.062609 -0.080679 0.036135 0.044544 8.927849 9.492346 -2.829521 0.019290 10.875548 -1.175505 6.415654 -0.048098 143 O 7.826408 4.761814 1.249477 -0.547564 33.049098 0.52000607E+03 0.12387303E+05 8.091519 6.991319 0.500552 2.198759 0.999398 27.609633 72.060725 0.729452 0.352485 -1.145109 0.010642 0.021741 -0.015837 0.028926 -0.038649 0.014854 0.043080 0.077556 0.107205 -0.089187 0.036474 0.052713 8.800581 5.935694 0.529988 -0.471955 7.007992 2.681446 13.458056 -0.058176 144 O 8.444017 6.705414 2.153784 -0.554896 35.644504 0.62041487E+03 0.15449645E+05 8.551424 7.741543 0.277253 2.133725 0.996906 28.022154 74.833924 0.678994 0.362246 -1.137055 -0.005727 -0.004547 -0.009574 0.012047 0.002158 -0.005848 -0.042930 0.013384 -0.204179 -0.084709 0.037996 0.046713 8.869524 7.253288 2.582873 -1.291865 10.709792 -1.710940 8.645492 0.045443 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000201 The total net atomic charge of the unit cell is -0.000004 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= 1908 The rms potential error without charges in kcal/mol is= 2.12509 The rms potential error with partial charges in kcal/mol is= 0.62176 The RRMSE value at monopole order= 0.29258 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62667 The RRMSE value at monopole order with cloud penetration is= 0.29489 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42351 The RRMSE value at dipole order= 0.19929 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41934 The RRMSE value at dipole order with cloud penetration= 0.19733 ****************************************************** 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.