174 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.976900 0.000000 0.000000 }, { 4.485912 14.289301 0.000000 }, { 4.485912 3.293489 13.904570 }] In 14.015480 6.577107 12.685695 1.294378 In 17.421694 9.220623 3.476142 1.294376 In 10.473093 14.972153 8.171160 1.294378 In 9.933244 11.005683 1.218875 1.294377 In 6.527030 8.362167 10.428427 1.294377 In 13.475631 2.610637 5.733410 1.294378 H 14.188622 9.998131 12.420952 0.122457 H 15.771636 11.574898 12.049700 0.107004 H 17.980065 9.226804 6.866077 0.122457 H 18.456280 10.736492 8.485959 0.107004 H 13.788915 14.516439 7.395841 0.122457 H 15.767440 14.394442 8.491521 0.107004 H 7.157271 15.831632 8.435903 0.122457 H 20.155646 14.793571 8.807155 0.107004 H 17.248552 8.689739 0.086208 0.122457 H 20.151450 11.981060 12.370896 0.107004 H 13.457109 3.277020 13.461014 0.122457 H 17.466806 15.642091 12.365334 0.107004 H 9.760102 7.584659 1.483618 0.122457 H 8.177088 6.007892 1.854870 0.107004 H 5.968659 8.355986 7.038493 0.122457 H 5.492444 6.846298 5.418611 0.107004 H 10.159809 3.066351 6.508729 0.122457 H 8.181284 3.188348 5.413049 0.107004 H 16.791453 1.751158 5.468667 0.122457 H 3.793078 2.789219 5.097415 0.107004 H 6.700172 8.893051 13.818362 0.122457 H 3.797274 5.601730 1.533674 0.107005 H 10.491615 14.305770 0.443556 0.122457 H 6.481918 1.940699 1.539236 0.107004 C 17.577616 9.088573 11.701669 0.087872 C 16.981669 6.641003 12.039689 0.550326 C 16.648429 8.110590 12.007430 0.046800 C 15.064370 9.732838 12.254098 0.071837 C 16.015031 10.677105 11.999644 0.069368 C 19.027661 8.791892 11.291901 0.567554 C 18.127344 12.732640 6.146793 0.087872 C 17.724431 12.234505 3.687214 0.550329 C 17.917838 11.824512 5.124668 0.046799 C 18.029123 10.129292 6.646384 0.071837 C 18.285281 11.045282 7.623876 0.069368 C 18.115994 14.256024 5.952546 0.567555 C 13.936194 14.624570 10.973070 0.087870 C 11.422495 14.991407 11.055246 0.550325 C 12.724799 14.785282 10.324977 0.046801 C 13.798108 14.564973 8.324666 0.071837 C 14.983767 14.461237 8.990695 0.069368 C 14.087455 14.565188 12.500208 0.567555 C 7.009992 12.325796 9.155186 0.087874 C 9.523691 12.161281 8.817166 0.550331 C 8.221387 12.919396 8.849425 0.046798 C 7.148078 14.916629 8.602757 0.071838 C 20.939319 14.292442 8.857211 0.069370 C 6.858731 10.853461 9.564954 0.567552 C 13.859558 9.599296 0.805492 0.087874 C 14.455505 9.834509 3.265071 0.550328 C 14.788745 9.527179 1.827617 0.046799 C 16.372804 8.913247 0.305901 0.071838 C 19.908055 12.236698 13.232979 0.069370 C 12.409513 10.066412 0.999739 0.567551 C 13.309830 3.168890 9.883785 0.087873 C 13.712743 5.677060 9.801609 0.550328 C 13.519336 4.372806 10.531878 0.046799 C 13.408051 3.282786 12.532189 0.071838 C 17.637805 16.409791 11.866160 0.069369 C 13.321180 3.006788 8.356647 0.567552 C 6.371108 8.494217 2.202901 0.087872 C 6.967055 10.941787 1.864881 0.550328 C 7.300295 9.472200 1.897140 0.046800 C 8.884354 7.849952 1.650472 0.071837 C 7.933693 6.905685 1.904926 0.069369 C 4.921063 8.790898 2.612669 0.567554 C 5.821380 4.850150 7.757777 0.087875 C 6.224293 5.348285 10.217356 0.550330 C 6.030886 5.758278 8.779902 0.046798 C 5.919601 7.453498 7.258186 0.071838 C 5.663443 6.537508 6.280694 0.069370 C 5.832730 3.326766 7.952024 0.567549 C 10.012530 2.958220 2.931500 0.087875 C 12.526229 2.591383 2.849324 0.550330 C 11.223925 2.797508 3.579593 0.046798 C 10.150616 3.017817 5.579904 0.071838 C 8.964957 3.121553 4.913875 0.069370 C 9.861269 3.017602 1.404362 0.567551 C 16.938732 5.256994 4.749384 0.087873 C 14.425033 5.421509 5.087404 0.550331 C 15.727337 4.663394 5.055145 0.046799 C 16.800646 2.666161 5.301813 0.071837 C 3.009405 3.290348 5.047359 0.069368 C 17.089993 6.729329 4.339616 0.567553 C 10.089166 7.983494 13.099078 0.087870 C 9.493219 7.748281 10.639499 0.550326 C 9.159979 8.055611 12.076953 0.046801 C 7.575920 8.669543 13.598669 0.071837 C 4.040669 5.346092 0.671591 0.069368 C 11.539211 7.516378 12.904831 0.567556 C 10.638894 14.413900 4.020785 0.087874 C 10.235981 11.905730 4.102961 0.550330 C 10.429388 13.209984 3.372692 0.046798 C 10.540673 14.300004 1.372381 0.071838 C 6.310919 1.172999 2.038410 0.069370 C 10.627544 14.576002 5.547923 0.567552 N 15.370452 8.437937 12.268558 -0.169277 N 17.255181 10.381364 11.685540 -0.180530 N 17.849473 10.506501 5.383015 -0.169278 N 18.300084 12.340461 7.408494 -0.180530 N 12.654335 14.735747 8.982908 -0.169278 N 15.073056 14.448721 10.300645 -0.180529 N 8.291851 14.236748 8.588297 -0.169277 N 20.850030 13.020647 9.171315 -0.180531 N 16.066722 9.197633 1.569270 -0.169276 N 18.667905 12.610510 13.448361 -0.180531 N 13.587701 4.425198 11.873947 -0.169277 N 17.623002 16.320853 10.556210 -0.180530 N 8.578272 9.144853 1.636012 -0.169277 N 6.693543 7.201426 2.219030 -0.180531 N 6.099251 7.076289 8.521555 -0.169277 N 5.648640 5.242329 6.496076 -0.180530 N 11.294389 2.847043 4.921662 -0.169277 N 8.875668 3.134069 3.603925 -0.180532 N 15.656873 3.346042 5.316273 -0.169278 N 3.098694 4.562143 4.733255 -0.180531 N 7.882002 8.385157 12.335300 -0.169278 N 5.280819 4.972280 0.456209 -0.180528 N 10.361023 13.157592 2.030623 -0.169277 N 6.325722 1.261937 3.348360 -0.180530 O 16.030331 5.853479 12.369505 -0.525316 O 18.125891 6.317716 11.727531 -0.343500 O 19.314273 8.685639 10.106120 -0.525318 O 4.734609 2.783342 8.222885 -0.526468 O 17.572506 11.285083 2.844875 -0.525318 O 17.706251 13.439493 3.444579 -0.343502 O 17.077594 14.882418 6.122460 -0.525318 O 9.664324 1.928468 0.813139 -0.526468 O 10.386179 15.157507 10.325534 -0.525318 O 11.456769 14.961592 12.283714 -0.343495 O 14.071926 13.481695 13.070574 -0.525318 O 4.073676 8.850500 1.689127 -0.526468 O 10.560007 12.833062 8.487350 -0.525316 O 9.489417 10.972760 9.129324 -0.343505 O 6.874260 10.548183 10.750735 -0.525317 O 12.386598 8.401316 12.633970 -0.526469 O 15.406843 9.695086 4.107410 -0.525314 O 13.311283 10.212775 3.507706 -0.343495 O 12.122901 11.244757 0.829825 -0.525318 O 11.725665 14.437686 6.139146 -0.526467 O 13.864668 6.715548 10.531321 -0.525316 O 13.730923 5.635428 8.573141 -0.343498 O 14.359580 2.697073 7.786281 -0.525318 O 17.286938 7.555664 5.263158 -0.526467 O 7.918393 11.729311 1.535065 -0.525319 O 5.822833 11.265074 2.177039 -0.343497 O 4.634451 8.897151 3.798450 -0.525318 O 19.214115 14.799448 5.681685 -0.526467 O 6.376218 6.297707 11.059695 -0.525314 O 6.242473 4.143297 10.459991 -0.343506 O 6.871130 2.700372 7.782110 -0.525317 O 14.284400 15.654322 13.091431 -0.526469 O 13.562545 2.425283 3.579036 -0.525315 O 12.491955 2.621198 1.620856 -0.343501 O 9.876798 4.101095 0.833996 -0.525318 O 19.875048 8.732290 12.215443 -0.526468 O 13.388717 4.749728 5.417220 -0.525318 O 14.459307 6.610030 4.775246 -0.343506 O 17.074464 7.034607 3.153835 -0.525318 O 11.562126 9.181474 1.270600 -0.526467 O 8.541881 7.887704 9.797160 -0.525317 O 10.637441 7.370015 10.396864 -0.343492 O 11.825823 6.338033 13.074745 -0.525318 O 12.223059 3.145104 7.765424 -0.526468 O 10.084056 10.867242 3.373249 -0.525316 O 10.217801 11.947362 5.331429 -0.343503 O 9.589144 14.885717 6.118289 -0.525317 O 6.661786 10.027126 8.641412 -0.526468 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 In 14.015480 6.577107 12.685695 1.294378 162.715216 0.39629366E+04 0.14686568E+06 20.430976 17.464890 1.524571 2.167096 0.997258 75.973477 199.504663 0.572608 0.288633 -1.285621 -0.018713 0.005875 0.024803 0.031620 -0.100832 0.032206 -0.054307 0.102949 0.155210 -0.143857 0.014574 0.129283 23.874404 27.630428 1.952619 -0.369401 17.665542 3.804344 26.327243 0.015250 2 In 17.421694 9.220623 3.476142 1.294376 162.715231 0.39629392E+04 0.14686580E+06 20.430975 17.464894 1.524570 2.167096 0.997258 75.973487 199.504702 0.572608 0.288633 -1.285621 0.018713 -0.025490 0.000000 0.031621 0.008100 -0.105540 -0.077488 0.005086 -0.138373 -0.143857 0.014572 0.129284 23.874395 27.630453 0.090582 1.985191 27.573519 1.457493 16.419212 0.015252 3 In 10.473093 14.972153 8.171160 1.294378 162.715202 0.39629356E+04 0.14686563E+06 20.430978 17.464889 1.524569 2.167096 0.997258 75.973476 199.504663 0.572607 0.288633 -1.285621 0.000000 0.019614 -0.024806 0.031624 -0.053322 -0.042167 0.046993 -0.199734 0.155209 -0.143856 0.014574 0.129282 23.874410 19.675526 4.449941 3.519033 25.620493 -1.491930 26.327212 0.015253 4 In 9.933244 11.005683 1.218875 1.294377 162.715255 0.39629384E+04 0.14686576E+06 20.430973 17.464889 1.524571 2.167096 0.997258 75.973482 199.504667 0.572608 0.288633 -1.285621 0.018716 -0.005876 -0.024803 0.031623 -0.100833 0.032207 -0.054306 0.102944 0.155207 -0.143856 0.014573 0.129284 23.874398 27.630413 1.952610 -0.369395 17.665546 3.804349 26.327235 0.015252 5 In 6.527030 8.362167 10.428427 1.294377 162.715259 0.39629385E+04 0.14686576E+06 20.430978 17.464893 1.524574 2.167097 0.997258 75.973501 199.504734 0.572608 0.288633 -1.285621 -0.018713 0.025490 0.000000 0.031621 0.008098 -0.105540 -0.077486 0.005089 -0.138379 -0.143857 0.014575 0.129282 23.874405 27.630398 0.090608 1.985180 27.573608 1.457491 16.419207 0.015252 6 In 13.475631 2.610637 5.733410 1.294378 162.715292 0.39629392E+04 0.14686579E+06 20.430968 17.464884 1.524576 2.167098 0.997258 75.973494 199.504668 0.572608 0.288633 -1.285621 -0.000001 -0.019617 0.024805 0.031624 -0.053321 -0.042164 0.046994 -0.199736 0.155208 -0.143856 0.014573 0.129283 23.874394 19.675526 4.449931 3.519047 25.620413 -1.491925 26.327242 0.015251 7 H 14.188622 9.998131 12.420952 0.122457 1.121120 0.78019060E+01 0.75967617E+02 1.777241 1.629463 -0.978054 2.431147 0.998356 3.361935 9.314386 0.492900 1.276203 -0.710789 -0.044761 0.014236 0.003860 0.047128 -0.009554 -0.000485 -0.000406 0.002229 -0.034481 -0.011545 -0.003821 0.015366 1.853488 2.515548 -0.195299 -0.261185 1.620972 0.058251 1.423944 0.000685 8 H 15.771636 11.574898 12.049700 0.107004 1.140293 0.78021139E+01 0.76810021E+02 1.861609 1.673073 -1.205996 2.313360 0.994740 3.686339 10.645013 0.462436 1.345391 -0.693799 -0.008429 0.042408 0.003945 0.043417 -0.000569 -0.002309 0.000737 -0.009004 -0.033963 -0.011752 0.001517 0.010235 1.967576 1.617494 -0.360692 -0.031504 2.839124 0.085627 1.446110 0.001860 9 H 17.980065 9.226804 6.866077 0.122457 1.121121 0.78019119E+01 0.75967681E+02 1.777241 1.629463 -0.978054 2.431147 0.998356 3.361935 9.314383 0.492900 1.276202 -0.710789 -0.006693 -0.044813 0.012963 0.047128 0.002859 0.000353 -0.009738 -0.017565 0.011874 -0.011545 -0.003821 0.015366 1.853488 1.384202 0.056002 0.052942 2.591885 -0.152710 1.584376 0.000686 10 H 18.456280 10.736492 8.485959 0.107004 1.140293 0.78021206E+01 0.76810103E+02 1.861610 1.673073 -1.205997 2.313360 0.994740 3.686341 10.645020 0.462436 1.345391 -0.693799 0.010463 -0.012119 0.040357 0.043417 0.001194 0.005219 -0.001661 -0.011751 0.026071 -0.011752 0.001517 0.010235 1.967577 1.498777 -0.076520 0.268147 1.677240 -0.444440 2.726714 0.001860 11 H 13.788915 14.516439 7.395841 0.122457 1.121118 0.78018933E+01 0.75967462E+02 1.777240 1.629462 -0.978055 2.431147 0.998356 3.361934 9.314381 0.492900 1.276203 -0.710789 0.000175 -0.007070 -0.046595 0.047128 -0.002179 -0.006886 0.004992 0.009764 0.033060 -0.011545 -0.003821 0.015366 1.853486 1.589604 -0.000059 0.098040 1.363995 0.013549 2.606860 0.000685 12 H 15.767440 14.394442 8.491521 0.107004 1.140292 0.78021116E+01 0.76809996E+02 1.861609 1.673073 -1.205998 2.313360 0.994740 3.686338 10.645012 0.462436 1.345392 -0.693799 0.037937 -0.000943 -0.021094 0.043417 -0.000690 -0.002960 0.000887 0.020714 0.007967 -0.011752 0.001517 0.010235 1.967576 2.523378 -0.078368 -0.644366 1.447001 0.059468 1.932349 0.001860 13 H 7.157271 15.831632 8.435903 0.122457 1.121116 0.78018685E+01 0.75967161E+02 1.777237 1.629460 -0.978051 2.431149 0.998356 3.361930 9.314367 0.492900 1.276203 -0.710789 -0.000176 0.046970 -0.003860 0.047128 -0.007203 -0.000533 -0.000341 -0.012750 -0.034482 -0.011545 -0.003821 0.015366 1.853483 1.589602 0.095387 -0.022654 2.546907 -0.266640 1.423941 0.000686 14 H 20.155646 14.793571 8.807155 0.107004 1.140292 0.78021087E+01 0.76809954E+02 1.861608 1.673072 -1.205992 2.313362 0.994740 3.686337 10.645005 0.462437 1.345391 -0.693799 -0.037937 0.020744 -0.003945 0.043417 -0.003040 0.000011 -0.002424 0.006738 -0.033963 -0.011752 0.001517 0.010235 1.967575 2.523376 -0.645079 0.072260 1.933240 -0.055704 1.446109 0.001860 15 H 17.248552 8.689739 0.086208 0.122457 1.121120 0.78019014E+01 0.75967547E+02 1.777239 1.629462 -0.978053 2.431148 0.998356 3.361933 9.314373 0.492901 1.276201 -0.710789 0.044761 -0.007037 -0.012963 0.047128 -0.002674 -0.009185 0.003254 0.017681 0.011874 -0.011545 -0.003821 0.015366 1.853486 2.515545 -0.299166 -0.129841 1.460539 0.096251 1.584375 0.000685 16 H 20.151450 11.981060 12.370896 0.107004 1.140293 0.78021203E+01 0.76810095E+02 1.861609 1.673073 -1.205994 2.313361 0.994740 3.686340 10.645015 0.462436 1.345390 -0.693799 0.008429 -0.013613 -0.040357 0.043417 -0.002378 -0.000021 0.005477 0.011008 0.026071 -0.011752 0.001517 0.010235 1.967577 1.617495 -0.113790 -0.343719 1.558522 0.388956 2.726713 0.001860 17 H 13.457109 3.277020 13.461014 0.122457 1.121118 0.78018894E+01 0.75967408E+02 1.777239 1.629461 -0.978052 2.431148 0.998356 3.361931 9.314369 0.492900 1.276202 -0.710789 0.006693 -0.002285 0.046595 0.047128 0.001002 0.002700 -0.008065 -0.010503 0.033061 -0.011545 -0.003821 0.015366 1.853486 1.384201 0.064424 0.042291 1.569397 0.089481 2.606859 0.000684 18 H 17.466806 15.642091 12.365334 0.107004 1.140291 0.78021032E+01 0.76809884E+02 1.861607 1.673071 -1.205993 2.313362 0.994740 3.686336 10.645000 0.462437 1.345391 -0.693799 -0.010463 -0.036477 0.021094 0.043417 0.005354 -0.000041 -0.003090 -0.017786 0.007967 -0.011752 0.001517 0.010235 1.967574 1.498775 0.243290 -0.136264 2.471600 -0.632594 1.932348 0.001860 19 H 9.760102 7.584659 1.483618 0.122457 1.121119 0.78018967E+01 0.75967503E+02 1.777240 1.629463 -0.978054 2.431147 0.998356 3.361933 9.314379 0.492900 1.276203 -0.710789 0.044761 -0.014236 -0.003860 0.047128 -0.009554 -0.000485 -0.000406 0.002229 -0.034482 -0.011545 -0.003821 0.015366 1.853487 2.515546 -0.195299 -0.261185 1.620971 0.058251 1.423944 0.000685 20 H 8.177088 6.007892 1.854870 0.107004 1.140292 0.78021093E+01 0.76809957E+02 1.861608 1.673072 -1.205995 2.313361 0.994740 3.686337 10.645003 0.462437 1.345390 -0.693799 0.008429 -0.042408 -0.003945 0.043417 -0.000569 -0.002309 0.000737 -0.009003 -0.033963 -0.011752 0.001517 0.010235 1.967575 1.617493 -0.360692 -0.031504 2.839123 0.085627 1.446109 0.001861 21 H 5.968659 8.355986 7.038493 0.122457 1.121117 0.78018836E+01 0.75967333E+02 1.777238 1.629460 -0.978049 2.431150 0.998356 3.361929 9.314361 0.492900 1.276202 -0.710789 0.006693 0.044813 -0.012963 0.047128 0.002859 0.000353 -0.009738 -0.017565 0.011874 -0.011545 -0.003821 0.015366 1.853484 1.384200 0.056001 0.052942 2.591880 -0.152710 1.584373 0.000685 22 H 5.492444 6.846298 5.418611 0.107004 1.140291 0.78020970E+01 0.76809802E+02 1.861606 1.673070 -1.205988 2.313364 0.994740 3.686334 10.644990 0.462437 1.345390 -0.693799 -0.010463 0.012119 -0.040357 0.043417 0.001194 0.005219 -0.001661 -0.011751 0.026071 -0.011752 0.001517 0.010235 1.967572 1.498774 -0.076520 0.268146 1.677237 -0.444438 2.726706 0.001860 23 H 10.159809 3.066351 6.508729 0.122457 1.121118 0.78018882E+01 0.75967400E+02 1.777239 1.629462 -0.978053 2.431148 0.998356 3.361933 9.314378 0.492900 1.276203 -0.710789 -0.000176 0.007070 0.046595 0.047128 -0.002179 -0.006886 0.004992 0.009764 0.033061 -0.011545 -0.003821 0.015366 1.853486 1.589604 -0.000059 0.098040 1.363995 0.013549 2.606859 0.000685 24 H 8.181284 3.188348 5.413049 0.107004 1.140296 0.78021411E+01 0.76810359E+02 1.861613 1.673076 -1.205997 2.313359 0.994740 3.686345 10.645037 0.462436 1.345391 -0.693799 -0.037936 0.000943 0.021095 0.043417 -0.000690 -0.002961 0.000887 0.020714 0.007967 -0.011752 0.001517 0.010235 1.967580 2.523384 -0.078368 -0.644369 1.447004 0.059468 1.932354 0.001860 25 H 16.791453 1.751158 5.468667 0.122457 1.121118 0.78018907E+01 0.75967431E+02 1.777239 1.629462 -0.978054 2.431147 0.998356 3.361934 9.314381 0.492900 1.276203 -0.710789 0.000176 -0.046970 0.003860 0.047128 -0.007203 -0.000533 -0.000341 -0.012750 -0.034481 -0.011545 -0.003821 0.015366 1.853486 1.589604 0.095387 -0.022654 2.546910 -0.266641 1.423943 0.000685 26 H 3.793078 2.789219 5.097415 0.107004 1.140295 0.78021328E+01 0.76810260E+02 1.861612 1.673075 -1.205999 2.313359 0.994740 3.686344 10.645034 0.462436 1.345392 -0.693799 0.037936 -0.020744 0.003945 0.043417 -0.003040 0.000011 -0.002424 0.006737 -0.033963 -0.011752 0.001517 0.010235 1.967579 2.523382 -0.645082 0.072260 1.933244 -0.055705 1.446112 0.001860 27 H 6.700172 8.893051 13.818362 0.122457 1.121120 0.78019085E+01 0.75967640E+02 1.777241 1.629463 -0.978056 2.431146 0.998356 3.361935 9.314383 0.492900 1.276202 -0.710789 -0.044761 0.007037 0.012963 0.047128 -0.002674 -0.009185 0.003254 0.017681 0.011874 -0.011545 -0.003821 0.015366 1.853488 2.515547 -0.299166 -0.129841 1.460540 0.096251 1.584376 0.000685 28 H 3.797274 5.601730 1.533674 0.107005 1.140291 0.78021022E+01 0.76809878E+02 1.861607 1.673071 -1.205997 2.313360 0.994740 3.686336 10.645003 0.462436 1.345391 -0.693799 -0.008428 0.013613 0.040357 0.043417 -0.002378 -0.000021 0.005477 0.011008 0.026072 -0.011752 0.001517 0.010235 1.967574 1.617493 -0.113790 -0.343719 1.558520 0.388955 2.726710 0.001860 29 H 10.491615 14.305770 0.443556 0.122457 1.121121 0.78019125E+01 0.75967697E+02 1.777242 1.629464 -0.978053 2.431148 0.998356 3.361936 9.314390 0.492900 1.276203 -0.710789 -0.006693 0.002285 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-0.036763 2.047628 0.999358 22.447917 62.594538 0.620911 0.471171 -1.023203 -0.001383 -0.074738 0.020644 0.077549 0.005741 0.051128 0.005694 -0.034021 0.284133 -0.079692 -0.030392 0.110084 8.617549 11.738180 0.829938 -2.402594 9.190054 -0.554299 4.924414 0.001468 33 C 16.648429 8.110590 12.007430 0.046800 32.666145 0.40585493E+03 0.93417216E+04 8.919496 6.787783 0.235013 2.094547 0.999648 26.428795 74.207457 0.625077 0.425712 -1.062566 -0.046509 0.037221 0.014083 0.061212 -0.008927 0.029002 0.012379 0.018448 0.259643 -0.059961 -0.033898 0.093859 10.269513 12.773546 1.224929 -2.294019 12.926373 -0.852292 5.108621 0.029142 34 C 15.064370 9.732838 12.254098 0.071837 25.504767 0.30847898E+03 0.66643394E+04 7.598837 5.913213 0.436019 2.180354 0.999695 25.026855 69.247180 0.666994 0.425062 -1.057450 0.006375 -0.055477 -0.007936 0.056404 -0.016543 0.027356 0.009494 0.010743 0.159563 -0.049850 -0.012477 0.062327 8.536209 10.271948 0.467278 -1.507726 10.978752 -0.257441 4.357927 0.010078 35 C 16.015031 10.677105 11.999644 0.069368 26.360600 0.31968897E+03 0.69748695E+04 7.782226 6.013209 0.081595 2.054694 0.998929 25.554507 71.271006 0.661883 0.424147 -1.057043 0.039479 -0.010023 -0.003821 0.040910 -0.016903 0.031208 0.002378 -0.019673 0.170865 -0.055389 -0.010957 0.066347 8.781416 10.328307 -0.503925 -1.554087 11.447994 0.208861 4.567948 0.004883 36 C 19.027661 8.791892 11.291901 0.567554 24.268117 0.26665297E+03 0.56315203E+04 7.844110 5.852204 -0.311970 1.945671 0.998877 23.260681 66.555614 0.602148 0.481641 -1.010938 0.039630 -0.005366 -0.017297 0.043571 0.016985 0.002861 -0.012961 -0.166033 -0.146699 -0.061734 -0.048451 0.110186 9.327694 14.002206 -1.004708 -2.137376 4.763898 0.506346 9.216978 0.006154 37 C 18.127344 12.732640 6.146793 0.087872 35.769170 0.40581450E+03 0.93473019E+04 9.571849 6.828411 -0.162395 1.970700 0.998700 26.240776 73.879166 0.617169 0.430867 -1.058609 0.016023 -0.023990 0.031872 0.042990 -0.003198 -0.029195 -0.005226 0.168156 -0.194715 -0.071131 -0.050013 0.121144 11.678037 5.117857 0.199710 1.265821 18.633018 0.639009 11.283235 0.013385 38 C 17.724431 12.234505 3.687214 0.550329 24.259931 0.26437612E+03 0.55350244E+04 7.628312 5.763472 -0.036759 2.047633 0.999358 22.447754 62.593895 0.620914 0.471170 -1.023204 0.002316 -0.002179 -0.077483 0.077549 -0.002380 -0.023759 0.000962 0.185555 -0.078755 -0.079690 -0.030388 0.110078 8.617482 4.288738 0.192014 0.847866 12.351697 1.160669 9.212012 0.001469 39 C 17.917838 11.824512 5.124668 0.046799 32.666127 0.40585469E+03 0.93417153E+04 8.919497 6.787785 0.235011 2.094546 0.999648 26.428777 74.207415 0.625076 0.425713 -1.062565 0.007329 -0.051048 0.032971 0.061210 -0.012470 -0.023801 -0.008639 0.127360 -0.151987 -0.059960 -0.033898 0.093858 10.269515 4.711850 0.580925 1.461491 13.203333 1.344673 12.893361 0.029142 40 C 18.029123 10.129292 6.646384 0.071837 25.504791 0.30847936E+03 0.66643496E+04 7.598842 5.913216 0.436019 2.180353 0.999695 25.026867 69.247222 0.666994 0.425062 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0.93473016E+04 9.571849 6.828411 -0.162390 1.970701 0.998700 26.240767 73.879134 0.617169 0.430867 -1.058609 0.029114 0.007654 -0.030689 0.042989 0.028401 -0.000532 0.003958 -0.183542 -0.149960 -0.071131 -0.050013 0.121144 11.678038 12.076749 -0.906873 2.088458 5.001420 -0.757746 17.955946 0.013386 44 C 11.422495 14.991407 11.055246 0.550325 24.259886 0.26437550E+03 0.55350102E+04 7.628315 5.763472 -0.036768 2.047631 0.999358 22.447739 62.593924 0.620912 0.471171 -1.023203 -0.071721 0.024943 0.015735 0.077548 0.019031 -0.009662 0.006344 -0.137463 -0.231734 -0.079690 -0.030384 0.110073 8.617487 9.892913 -0.890054 1.658997 4.295258 -0.529809 11.664289 0.001466 45 C 12.724799 14.785282 10.324977 0.046801 32.666087 0.40585411E+03 0.93416996E+04 8.919497 6.787785 0.235009 2.094546 0.999648 26.428747 74.207349 0.625076 0.425714 -1.062565 0.021577 0.000907 -0.057272 0.061209 0.019471 -0.006723 -0.004858 -0.147012 -0.105387 -0.059958 -0.033899 0.093857 10.269515 13.612738 -1.238268 1.281374 4.612092 -0.162845 12.583715 0.029143 46 C 13.798108 14.564973 8.324666 0.071837 25.504782 0.30847914E+03 0.66643432E+04 7.598838 5.913212 0.436022 2.180354 0.999695 25.026860 69.247180 0.666994 0.425062 -1.057451 -0.051021 -0.002490 0.023917 0.056404 0.014366 -0.014198 0.006001 -0.100573 -0.058985 -0.049849 -0.012477 0.062327 8.536211 11.182417 -0.636624 0.337268 4.050615 0.063973 10.375600 0.010077 47 C 14.983767 14.461237 8.990695 0.069368 26.360603 0.31968908E+03 0.69748714E+04 7.782222 6.013207 0.081602 2.054696 0.998929 25.554501 71.270951 0.661884 0.424146 -1.057044 0.002262 0.005655 0.040454 0.040910 0.006811 -0.021644 0.007171 -0.095603 -0.106410 -0.055388 -0.010957 0.066346 8.781412 11.059528 -0.428099 -0.652370 4.201436 -0.002051 11.083273 0.004883 48 C 14.087455 14.565188 12.500208 0.567555 24.268017 0.26665155E+03 0.56314836E+04 7.844099 5.852196 -0.311978 1.945671 0.998877 23.260608 66.555401 0.602147 0.481643 -1.010938 0.006749 -0.007745 0.042342 0.043571 -0.018923 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9.564954 0.567552 24.268186 0.26665384E+03 0.56315421E+04 7.844116 5.852207 -0.311963 1.945672 0.998877 23.260724 66.555717 0.602149 0.481640 -1.010939 -0.006751 -0.039418 0.017297 0.043572 -0.033510 -0.011508 0.006611 0.155656 -0.146696 -0.061734 -0.048450 0.110185 9.327701 5.018470 1.815607 -0.157092 13.747650 -2.190909 9.216984 0.006155 55 C 13.859558 9.599296 0.805492 0.087874 35.769251 0.40581519E+03 0.93473229E+04 9.571867 6.828419 -0.162412 1.970694 0.998700 26.240805 73.879299 0.617169 0.430867 -1.058609 0.018091 -0.022474 -0.031872 0.042991 0.045431 -0.013730 -0.026290 -0.141643 -0.194716 -0.071131 -0.050015 0.121146 11.678062 17.534710 -3.698371 0.988819 6.216217 1.016309 11.283260 0.013384 56 C 14.455505 9.834509 3.265071 0.550328 24.260424 0.26438238E+03 0.55351898E+04 7.628408 5.763538 -0.036756 2.047627 0.999358 22.448074 62.595036 0.620911 0.471169 -1.023204 0.001380 -0.002861 0.077485 0.077550 0.051078 -0.006197 -0.022961 -0.154996 -0.078787 -0.079694 -0.030399 0.110093 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59.669065 0.799685 0.355216 -1.144102 -0.022337 0.023550 -0.018088 0.037158 0.000042 0.018684 -0.013117 0.027080 -0.079656 -0.036765 0.003568 0.033197 7.395043 11.538996 -2.726790 -0.625090 5.295729 0.457473 5.350406 0.228463 169 O 11.825823 6.338033 13.074745 -0.525318 32.926145 0.50942802E+03 0.12117293E+05 8.234019 7.060054 0.286603 2.151485 0.996130 27.220325 71.843691 0.701809 0.366914 -1.129549 -0.007644 0.010871 -0.004342 0.013981 -0.029095 0.012561 0.006802 -0.056190 0.080663 -0.056321 0.026394 0.029927 9.110989 9.338693 -3.298731 0.058675 12.076462 -0.961297 5.917812 0.008204 170 O 12.223059 3.145104 7.765424 -0.526468 32.657316 0.51345158E+03 0.12221082E+05 8.175064 7.073428 0.316524 2.158932 0.995402 27.361230 71.932180 0.704213 0.365419 -1.132179 0.004989 0.020876 -0.002738 0.021638 0.002649 0.061087 -0.030270 -0.019100 -0.078177 -0.080535 0.020497 0.060039 8.946183 10.499912 0.091764 3.510652 5.475465 0.482399 10.863173 0.032369 171 O 10.084056 10.867242 3.373249 -0.525316 35.378533 0.51589708E+03 0.12305954E+05 8.637485 7.101987 0.099032 2.085670 0.996738 27.456596 72.493218 0.700367 0.366630 -1.130134 0.021583 0.004372 0.044463 0.049618 -0.013886 0.009538 0.066322 0.028124 0.030205 -0.075749 0.012327 0.063423 9.708215 6.298312 1.270324 0.967050 11.743648 4.886310 11.082686 0.035589 172 O 10.217801 11.947362 5.331429 -0.343503 25.446738 0.35055464E+03 0.75588216E+04 6.802618 5.762373 0.876433 2.389787 0.998784 24.113138 59.671177 0.799704 0.355204 -1.144114 0.015780 -0.024129 -0.023424 0.037147 -0.004965 0.009160 0.030876 0.016430 0.035850 -0.036833 0.003619 0.033214 7.395089 4.297378 0.138033 -0.498630 5.403255 0.956422 12.484633 0.228466 173 O 9.589144 14.885717 6.118289 -0.525317 32.926271 0.50943023E+03 0.12117361E+05 8.234048 7.060076 0.286585 2.151478 0.996130 27.220360 71.843872 0.701807 0.366915 -1.129548 0.008082 -0.006656 -0.009264 0.013980 0.000774 -0.041219 -0.001597 -0.035884 -0.065540 -0.056319 0.026392 0.029927 9.111024 9.945518 -1.679597 -3.187954 6.367037 1.552558 11.020517 0.008204 174 O 6.661786 10.027126 8.641412 -0.526468 32.657335 0.51345209E+03 0.12221097E+05 8.175068 7.073432 0.316524 2.158932 0.995402 27.361237 71.932207 0.704213 0.365420 -1.132179 0.021412 -0.003008 -0.000822 0.021637 -0.011055 -0.000757 0.066863 0.016650 -0.084333 -0.080536 0.020497 0.060039 8.946186 5.978674 1.819362 1.122010 12.254772 2.670131 8.605111 0.032367 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.631327 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= 95374 The rms potential error without charges in kcal/mol is= 11.35417 The rms potential error with partial charges in kcal/mol is= 1.96817 The RRMSE value at monopole order= 0.17334 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.97494 The RRMSE value at monopole order with cloud penetration is= 0.17394 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82280 The RRMSE value at dipole order= 0.07247 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80114 The RRMSE value at dipole order with cloud penetration= 0.07056 ****************************************************** 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.