68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.057100 0.000000 0.000000 }, { -4.815419 13.206582 0.000000 }, { -4.815419 -6.467028 11.514832 }] Cu 5.412446 4.053919 9.214975 0.651812 Cu -6.769887 6.733006 9.214975 0.651818 Cu 5.074082 6.286138 1.746800 0.651817 Cu -1.616104 1.131011 10.925733 0.651815 H 3.766123 3.461491 6.755752 0.174435 H 4.856800 2.908758 5.748204 0.172649 H 3.739421 3.909050 5.236946 0.180898 H -3.953032 6.506310 10.274685 0.174434 H -3.206146 5.773135 9.085202 0.172672 H -2.915092 5.351097 10.584434 0.180917 H 5.066679 3.285178 2.068064 0.174443 H 5.959584 2.815754 0.846340 0.172654 H 4.637040 2.023730 1.212512 0.180888 H -0.438169 3.312845 9.204957 0.174432 H 0.506489 2.496363 8.229650 0.172666 H 1.002708 3.866640 8.851451 0.180918 H -6.777290 8.482633 6.755752 0.174443 H -5.884385 7.647280 5.748204 0.172654 H 6.850171 8.354385 5.236946 0.180888 H 6.590381 1.485167 10.274685 0.174432 H 7.535039 1.034614 9.085202 0.172667 H -6.025842 0.905762 10.584434 0.180919 H 7.890937 7.321109 2.068064 0.174434 H 8.637823 6.643021 0.846340 0.172670 H 8.928877 8.156867 1.212512 0.180916 H -3.262427 -0.723086 9.204957 0.174435 H -2.171750 -1.330905 8.229650 0.172649 H -3.289129 -2.266496 8.851451 0.180899 C 5.201425 4.835645 6.310128 0.295702 C 4.312999 3.676873 5.984258 -0.529388 C -4.698767 4.649603 9.895847 0.295689 C -3.596535 5.658757 9.966087 -0.529402 C 4.267343 3.787466 0.263690 0.295675 C 5.051660 2.900238 1.177967 -0.529383 C 1.050735 2.328005 10.184869 0.295695 C 0.480222 3.065615 9.014962 -0.529393 C 6.480474 6.663436 6.310128 0.295672 C 7.264791 7.895055 5.984258 -0.529384 C -5.977815 2.821812 9.895847 0.295692 C -6.548328 1.440575 9.966087 -0.529394 C 7.145202 7.899996 0.263690 0.295684 C 8.247434 7.467074 1.177967 -0.529402 C -1.827125 -1.784525 10.184869 0.295700 C -2.715551 -1.501221 9.014962 -0.529388 C 5.681293 5.861257 5.483363 -0.305089 C 5.452140 6.021601 4.078553 0.589023 C -4.664348 3.264099 10.107720 -0.305144 C -3.518339 2.462149 10.416317 0.589030 C -1.347257 -3.007606 10.674249 -0.305088 C -1.576410 -4.310979 10.126143 0.589024 C 2.364202 2.296157 10.674249 -0.305145 C 3.510211 2.957924 10.126143 0.589030 N 5.672740 5.042932 7.533003 -0.258125 N -5.948253 4.986872 9.603370 -0.258123 N 4.234062 5.105287 0.414534 -0.258132 N 0.305844 1.554740 10.964423 -0.258100 N 6.447193 6.149644 7.533003 -0.258103 N -6.722706 3.880161 9.603370 -0.258067 N 5.895716 7.479831 0.414534 -0.258089 N -1.355810 -0.819804 10.964423 -0.258096 O 4.730920 5.210119 3.414148 -0.504063 O -2.357953 2.966308 10.555646 -0.504056 O -1.061093 -5.358194 10.633947 -0.504059 O 3.434060 3.697816 9.093263 -0.504047 O 5.967457 6.977159 3.414148 -0.504060 O -3.594490 1.199268 10.555646 -0.504049 O 4.670597 2.832528 10.633947 -0.504056 O -2.297630 -4.492906 9.093263 -0.504064 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 5.412446 4.053919 9.214975 0.651812 84.553254 0.11822330E+04 0.33599355E+05 16.954825 12.082463 0.717601 2.098545 0.997199 45.955035 119.240480 0.465414 0.463062 -1.100871 -0.065623 -0.040247 0.030047 0.082638 0.015496 0.000314 -0.003121 -0.005801 -0.030598 -0.012746 -0.008275 0.021021 24.753599 36.000770 9.859924 -7.634140 17.611246 -9.025021 20.648782 0.691379 2 Cu -6.769887 6.733006 9.214975 0.651818 84.567916 0.11824402E+04 0.33606413E+05 16.956280 12.083261 0.717442 2.098497 0.997198 45.955267 119.239670 0.465417 0.463042 -1.100893 0.015340 0.075431 0.030044 0.082631 0.013732 0.003186 0.000969 -0.015428 -0.030581 -0.012778 -0.008263 0.021040 24.755852 13.423837 1.627053 5.864240 40.193635 10.264364 20.650084 0.691374 3 Cu 5.074082 6.286138 1.746800 0.651817 84.567868 0.11824390E+04 0.33606389E+05 16.956325 12.083294 0.717408 2.098488 0.997198 45.955080 119.239392 0.465414 0.463045 -1.100890 0.015338 -0.010744 0.080480 0.082630 -0.003953 0.013532 -0.009316 0.002894 0.024347 -0.012771 -0.008266 0.021038 24.755920 13.423870 4.316305 4.290326 16.571610 -3.002311 44.272279 0.691385 4 Cu -1.616104 1.131011 10.925733 0.651815 84.553209 0.11822326E+04 0.33599328E+05 16.954779 12.082431 0.717635 2.098555 0.997199 45.955151 119.240591 0.465416 0.463060 -1.100873 -0.065622 0.045909 -0.020379 0.082639 -0.007314 0.013667 -0.009396 0.005370 0.002883 -0.012752 -0.008270 0.021022 24.753531 36.000778 -11.484360 4.858558 27.626775 -3.399924 10.633039 0.691378 5 H 3.766123 3.461491 6.755752 0.174435 0.996769 0.68244630E+01 0.63611646E+02 1.572902 1.462981 -1.148660 2.346179 0.998692 3.154031 8.269738 0.558725 1.176088 -0.732887 -0.012101 0.002651 0.013333 0.018200 0.003045 -0.003606 0.003908 -0.001068 -0.011337 -0.007942 0.002859 0.005083 1.653280 1.596346 0.207540 -0.461867 1.328217 -0.242452 2.035276 0.000008 6 H 4.856800 2.908758 5.748204 0.172649 0.954431 0.69369849E+01 0.63975841E+02 1.457208 1.424458 -0.755809 2.534632 0.999973 2.885569 7.172085 0.605481 1.096882 -0.756843 0.008837 -0.007167 -0.003922 0.012035 -0.001787 -0.001091 0.001953 0.005413 -0.014169 -0.005482 -0.000375 0.005857 1.456937 1.370255 -0.242287 -0.092743 1.668338 0.144470 1.332219 -0.000287 7 H 3.739421 3.909050 5.236946 0.180898 0.969228 0.67678095E+01 0.62308530E+02 1.494999 1.422618 -0.952367 2.447266 0.999593 2.921133 7.360584 0.593263 1.121398 -0.749326 -0.009346 0.007845 -0.012479 0.017453 0.000444 0.005782 0.000678 -0.000799 -0.008892 -0.007076 0.001727 0.005349 1.533849 1.473353 -0.020344 0.315206 1.269479 -0.161990 1.858715 0.000645 8 H -3.953032 6.506310 10.274685 0.174434 0.996621 0.68233459E+01 0.63598948E+02 1.572765 1.462877 -1.148605 2.346203 0.998692 3.153972 8.269570 0.558732 1.176115 -0.732880 -0.008381 0.011688 0.011155 0.018201 0.004381 -0.003971 0.003479 -0.000817 -0.004093 -0.007950 0.002865 0.005085 1.653122 1.463051 -0.363635 -0.076263 2.192759 0.282118 1.303558 0.000008 9 H -3.206146 5.773135 9.085202 0.172672 0.953132 0.69249129E+01 0.63836280E+02 1.455693 1.423042 -0.755859 2.534627 0.999974 2.884863 7.168590 0.605899 1.096611 -0.756895 0.003868 -0.001722 -0.011266 0.012036 0.002388 -0.000693 0.002864 0.000241 0.014688 -0.005492 -0.000378 0.005870 1.455413 1.404279 0.025615 -0.262762 1.274704 -0.086129 1.687257 -0.000287 10 H -2.915092 5.351097 10.584434 0.180917 0.968726 0.67633381E+01 0.62255382E+02 1.494233 1.421940 -0.952228 2.447338 0.999593 2.920845 7.358496 0.593551 1.121069 -0.749402 0.009404 -0.007887 0.012404 0.017450 0.003758 0.003416 -0.002559 0.005473 0.003441 -0.007078 0.001737 0.005341 1.533040 1.713344 -0.231394 0.345909 1.446430 -0.132577 1.439346 0.000644 11 H 5.066679 3.285178 2.068064 0.174443 0.996837 0.68250537E+01 0.63618840E+02 1.573031 1.463087 -1.148731 2.346151 0.998690 3.154000 8.269899 0.558677 1.176157 -0.732873 -0.006631 0.006502 0.015649 0.018197 -0.005582 -0.000068 -0.002012 0.004145 0.010413 -0.007943 0.002862 0.005081 1.653431 1.226177 0.025156 0.097353 1.513198 0.412920 2.220918 0.000008 12 H 5.959584 2.815754 0.846340 0.172654 0.953816 0.69316466E+01 0.63917331E+02 1.456816 1.424089 -0.756001 2.534548 0.999973 2.885514 7.172536 0.605417 1.097158 -0.756759 0.009756 -0.000558 -0.007015 0.012029 -0.000380 -0.003784 -0.003232 0.004549 0.005043 -0.005468 -0.000392 0.005860 1.456543 1.788778 -0.102150 -0.159999 1.279858 0.054973 1.300992 -0.000288 13 H 4.637040 2.023730 1.212512 0.180888 0.968322 0.67613227E+01 0.62248135E+02 1.495469 1.423040 -0.952260 2.447310 0.999593 2.921984 7.368196 0.592349 1.123140 -0.748864 -0.010565 -0.013862 -0.000797 0.017448 0.000883 0.001186 -0.004798 -0.001372 -0.013273 -0.007046 0.001754 0.005292 1.534348 1.306866 0.266717 0.056656 1.963647 0.055139 1.332531 0.000644 14 H -0.438169 3.312845 9.204957 0.174432 0.996976 0.68264083E+01 0.63634151E+02 1.573128 1.463209 -1.148600 2.346206 0.998692 3.153930 8.269689 0.558671 1.176120 -0.732884 -0.013853 0.007832 0.008837 0.018203 -0.005799 0.000886 -0.000620 0.000624 0.012826 -0.007947 0.002862 0.005085 1.653503 2.341670 -0.232833 -0.180516 1.327907 -0.017705 1.290932 0.000007 15 H 0.506489 2.496363 8.229650 0.172666 0.954569 0.69381243E+01 0.63987132E+02 1.457178 1.424442 -0.756031 2.534532 0.999973 2.885436 7.171123 0.605587 1.096677 -0.756900 0.002941 -0.008327 -0.008166 0.012028 -0.003403 0.000095 0.002269 -0.007874 0.000772 -0.005478 -0.000388 0.005866 1.456907 1.274649 0.002854 -0.023806 1.384954 0.264429 1.711119 -0.000288 16 H 1.002708 3.866640 8.851451 0.180918 0.965447 0.67354772E+01 0.61941151E+02 1.491111 1.419151 -0.952037 2.447428 0.999595 2.920333 7.356171 0.593985 1.121296 -0.749289 0.010630 0.013821 0.000723 0.017451 0.002576 0.002733 -0.002413 -0.008890 0.003858 -0.007089 0.001747 0.005342 1.529745 1.623101 0.339580 -0.109876 1.696719 -0.184769 1.269414 0.000644 17 H -6.777290 8.482633 6.755752 0.174443 0.996840 0.68250793E+01 0.63619140E+02 1.573034 1.463089 -1.148735 2.346149 0.998690 3.154007 8.269922 0.558677 1.176157 -0.732873 -0.006631 0.010461 0.013332 0.018198 0.002675 -0.004900 0.002061 -0.003106 -0.011341 -0.007943 0.002862 0.005081 1.653434 1.226179 0.072564 0.069606 1.698622 0.517059 2.035502 0.000008 18 H -5.884385 7.647280 5.748204 0.172654 0.953818 0.69316713E+01 0.63917620E+02 1.456819 1.424092 -0.756002 2.534548 0.999973 2.885519 7.172554 0.605416 1.097159 -0.756759 0.009756 -0.005843 -0.003921 0.012029 -0.003113 -0.002184 0.000366 -0.001856 -0.014175 -0.005468 -0.000392 0.005860 1.456546 1.788782 -0.089482 -0.167414 1.248985 0.037632 1.331871 -0.000287 19 H 6.850171 8.354385 5.236946 0.180888 0.968325 0.67613535E+01 0.62248523E+02 1.495476 1.423046 -0.952258 2.447311 0.999593 2.921988 7.368225 0.592345 1.123145 -0.748863 -0.010565 0.006094 -0.012477 0.017448 0.000602 0.001351 -0.005623 0.000097 -0.008864 -0.007046 0.001753 0.005292 1.534356 1.306872 -0.081209 0.260297 1.436789 -0.240764 1.859407 0.000645 20 H 6.590381 1.485167 10.274685 0.174432 0.996976 0.68264069E+01 0.63634131E+02 1.573127 1.463208 -1.148601 2.346205 0.998692 3.153930 8.269687 0.558672 1.176120 -0.732884 -0.013853 0.003870 0.011156 0.018203 0.003612 -0.004622 0.002548 -0.005018 -0.004100 -0.007947 0.002862 0.005085 1.653502 2.341668 -0.043377 -0.291403 1.314916 -0.025002 1.303922 0.000008 21 H 7.535039 1.034614 9.085202 0.172667 0.954564 0.69380764E+01 0.63986567E+02 1.457171 1.424436 -0.756029 2.534533 0.999973 2.885429 7.171094 0.605590 1.096675 -0.756901 0.002941 -0.003043 -0.011259 0.012028 0.001749 -0.002920 -0.000335 -0.003237 0.014684 -0.005478 -0.000388 0.005866 1.456901 1.274644 -0.022154 -0.009169 1.407103 0.276870 1.688955 -0.000288 22 H -6.025842 0.905762 10.584434 0.180919 0.965442 0.67354413E+01 0.61940727E+02 1.491106 1.419146 -0.952033 2.447430 0.999595 2.920327 7.356146 0.593986 1.121294 -0.749290 0.010630 -0.006137 0.012404 0.017451 0.001121 0.003584 -0.002330 -0.009038 0.003415 -0.007089 0.001747 0.005342 1.529739 1.623094 -0.262086 0.242274 1.529647 -0.278596 1.436475 0.000644 23 H 7.890937 7.321109 2.068064 0.174434 0.996622 0.68233547E+01 0.63599065E+02 1.572767 1.462879 -1.148604 2.346204 0.998692 3.153975 8.269586 0.558731 1.176117 -0.732879 -0.008380 0.004003 0.015653 0.018201 -0.005608 0.001875 0.000763 0.004020 0.010420 -0.007950 0.002865 0.005085 1.653126 1.463053 0.111572 -0.354399 1.275877 -0.232829 2.220447 0.000008 24 H 8.637823 6.643021 0.846340 0.172670 0.953139 0.69249811E+01 0.63837095E+02 1.455704 1.423052 -0.755863 2.534625 0.999974 2.884872 7.168633 0.605895 1.096615 -0.756894 0.003868 -0.008980 -0.007018 0.012036 -0.001773 0.001743 0.004678 -0.002988 0.005001 -0.005492 -0.000378 0.005870 1.455424 1.404290 -0.241649 -0.106337 1.661891 0.131319 1.300093 -0.000288 25 H 8.928877 8.156867 1.212512 0.180916 0.968728 0.67633569E+01 0.62255615E+02 1.494237 1.421943 -0.952228 2.447338 0.999593 2.920847 7.358511 0.593549 1.121072 -0.749401 0.009404 0.014677 -0.000803 0.017450 0.001138 0.004950 0.000571 -0.000100 -0.013278 -0.007078 0.001737 0.005341 1.533045 1.713350 0.414910 -0.032367 1.554258 -0.072021 1.331527 0.000644 26 H -3.262427 -0.723086 9.204957 0.174435 0.996769 0.68244617E+01 0.63611617E+02 1.572900 1.462979 -1.148663 2.346177 0.998692 3.154031 8.269731 0.558726 1.176086 -0.732888 -0.012101 0.010327 0.008840 0.018200 -0.004636 0.000889 -0.000615 0.006984 0.012819 -0.007942 0.002859 0.005083 1.653278 1.596345 -0.504330 -0.045213 2.072760 0.175704 1.290729 0.000007 27 H -2.171750 -1.330905 8.229650 0.172649 0.954427 0.69369463E+01 0.63975380E+02 1.457202 1.424453 -0.755807 2.534633 0.999973 2.885564 7.172061 0.605484 1.096880 -0.756843 0.008837 0.000090 -0.008170 0.012035 -0.000076 -0.002092 -0.000853 0.010408 0.000819 -0.005482 -0.000375 0.005857 1.456931 1.370249 0.037781 -0.256663 1.289448 -0.068321 1.711097 -0.000288 28 H -3.289129 -2.266496 8.851451 0.180899 0.969221 0.67677500E+01 0.62307831E+02 1.494991 1.422610 -0.952364 2.447268 0.999593 2.921123 7.360544 0.593265 1.121396 -0.749327 -0.009346 -0.014722 0.000729 0.017453 0.004823 0.003218 -0.001716 0.003464 0.003896 -0.007076 0.001727 0.005349 1.533840 1.473345 0.284788 0.136612 1.855736 0.167272 1.272440 0.000645 29 C 5.201425 4.835645 6.310128 0.295702 30.744417 0.34022157E+03 0.75175045E+04 8.754147 6.294352 -0.035163 2.014777 0.999076 24.462054 68.012730 0.634779 0.436688 -1.052408 -0.033320 -0.035735 0.002009 0.048900 0.016806 0.007419 0.024971 0.016557 -0.071373 -0.038661 0.001079 0.037582 10.878893 8.242625 4.668405 1.598200 11.024617 -1.092600 13.369436 0.004199 30 C 4.312999 3.676873 5.984258 -0.529388 28.599223 0.43311385E+03 0.10140321E+05 7.895495 6.733814 0.178808 2.015951 0.998594 31.873858 90.489513 0.666354 0.392601 -1.083456 0.025180 0.050940 0.009135 0.057553 0.023185 -0.000626 0.016898 -0.006672 -0.063791 -0.030947 -0.005867 0.036814 8.551534 7.980658 2.387356 0.126015 8.722656 -0.057529 8.951287 0.001708 31 C -4.698767 4.649603 9.895847 0.295689 30.744701 0.34022288E+03 0.75176333E+04 8.754626 6.294658 -0.035053 2.014810 0.999075 24.462628 68.017510 0.634712 0.436729 -1.052370 0.025998 0.040852 0.006746 0.048890 0.031068 0.000944 0.016554 0.029243 -0.003998 -0.038698 0.001124 0.037573 10.879596 13.698236 0.573013 1.898248 14.085484 -0.970777 4.855069 0.004199 32 C -3.596535 5.658757 9.966087 -0.529402 28.602342 0.43318406E+03 0.10142261E+05 7.896231 6.734595 0.178861 2.015964 0.998594 31.873231 90.485692 0.666288 0.392628 -1.083449 -0.039873 -0.040680 0.008393 0.057577 0.030187 -0.005548 0.010200 0.006227 -0.037707 -0.031014 -0.005773 0.036787 8.552348 9.543983 0.840587 0.431361 10.124725 0.272093 5.988337 0.001707 33 C 4.267343 3.787466 0.263690 0.295675 30.742569 0.34020355E+03 0.75169062E+04 8.753314 6.293831 -0.035117 2.014789 0.999076 24.461620 68.007636 0.634868 0.436639 -1.052451 0.022175 -0.019582 0.038940 0.048903 -0.021881 -0.003664 -0.030607 -0.007338 0.009609 -0.038610 0.001081 0.037528 10.877779 7.692401 -0.815413 4.665999 13.899803 0.179787 11.041134 0.004197 34 C 5.051660 2.900238 1.177967 -0.529383 28.600345 0.43314708E+03 0.10141282E+05 7.895505 6.733782 0.179080 2.016035 0.998596 31.873340 90.488514 0.666399 0.392567 -1.083481 -0.039254 0.028108 -0.031383 0.057583 -0.023628 0.009556 -0.021471 0.004693 0.024301 -0.030825 -0.005864 0.036689 8.551595 7.098601 -0.926516 1.848889 9.192519 -0.330093 9.363666 0.001708 35 C 1.050735 2.328005 10.184869 0.295695 30.744548 0.34022099E+03 0.75176056E+04 8.754736 6.294744 -0.035101 2.014801 0.999076 24.462477 68.017874 0.634689 0.436743 -1.052358 -0.029476 0.024727 -0.030161 0.048887 -0.020219 0.005115 -0.017539 -0.042697 0.055176 -0.038658 0.001130 0.037528 10.879693 13.672177 1.086410 1.256801 8.312847 -4.706847 10.654053 0.004198 36 C 0.480222 3.065615 9.014962 -0.529393 28.604423 0.43324796E+03 0.10144073E+05 7.896666 6.735184 0.178926 2.015985 0.998594 31.872795 90.484176 0.666249 0.392639 -1.083448 0.024557 -0.017838 0.048933 0.057582 -0.020227 0.012849 -0.016377 -0.011059 0.059776 -0.030933 -0.005819 0.036753 8.552685 9.515945 -0.502340 0.671800 7.411520 -2.036675 8.730589 0.001707 37 C 6.480474 6.663436 6.310128 0.295672 30.742776 0.34020597E+03 0.75169732E+04 8.753356 6.293855 -0.035121 2.014786 0.999076 24.461702 68.007937 0.634866 0.436639 -1.052451 0.022175 0.043541 0.001994 0.048903 0.007521 -0.020873 -0.015444 -0.034337 -0.071387 -0.038610 0.001081 0.037529 10.877837 7.692438 4.467614 1.573891 11.573161 -1.126984 13.367914 0.004199 38 C 7.264791 7.895055 5.984258 -0.529384 28.600394 0.43314781E+03 0.10141306E+05 7.895520 6.733791 0.179074 2.016033 0.998596 31.873387 90.488747 0.666398 0.392568 -1.083480 -0.039254 -0.041126 0.009139 0.057582 0.019903 -0.015922 -0.004984 -0.024663 -0.063766 -0.030826 -0.005864 0.036689 8.551615 7.098618 2.065756 0.097542 9.604518 -0.098714 8.951710 0.001708 39 C -5.977815 2.821812 9.895847 0.295692 30.744730 0.34022335E+03 0.75176683E+04 8.754764 6.294762 -0.035100 2.014800 0.999076 24.462537 68.018023 0.634689 0.436743 -1.052359 -0.029475 -0.038406 0.006791 0.048887 0.014361 -0.015124 -0.006464 -0.062418 -0.003988 -0.038658 0.001129 0.037529 10.879729 13.672195 0.563819 1.562677 14.111957 -1.449972 4.855037 0.004198 40 C -6.548328 1.440575 9.966087 -0.529394 28.604478 0.43324893E+03 0.10144101E+05 7.896676 6.735192 0.178925 2.015984 0.998594 31.872818 90.484236 0.666249 0.392639 -1.083448 0.024557 0.051399 0.008409 0.057582 0.021108 -0.011343 0.001877 -0.043560 -0.037729 -0.030933 -0.005819 0.036752 8.552698 9.515969 0.831746 -0.109023 10.153435 -0.496752 5.988690 0.001707 41 C 7.145202 7.899996 0.263690 0.295684 30.744882 0.34022515E+03 0.75176955E+04 8.754662 6.294681 -0.035052 2.014809 0.999075 24.462690 68.017725 0.634710 0.436729 -1.052370 0.025999 -0.014122 0.038921 0.048890 -0.014390 0.027551 0.014004 0.033784 0.009621 -0.038698 0.001124 0.037574 10.879644 13.698324 1.374477 1.429187 7.897390 -4.446190 11.043218 0.004198 42 C 8.247434 7.467074 1.177967 -0.529402 28.602336 0.43318366E+03 0.10142252E+05 7.896234 6.734594 0.178859 2.015964 0.998594 31.873243 90.485798 0.666288 0.392629 -1.083449 -0.039873 0.027238 -0.031359 0.057577 -0.019619 0.023603 -0.001413 0.026902 0.024321 -0.031014 -0.005773 0.036787 8.552355 9.543985 -0.035520 0.944141 6.747865 -1.624450 9.365216 0.001707 43 C -1.827125 -1.784525 10.184869 0.295700 30.744586 0.34022360E+03 0.75175599E+04 8.754177 6.294371 -0.035169 2.014774 0.999075 24.462116 68.012926 0.634778 0.436688 -1.052408 -0.033320 0.019249 -0.030174 0.048900 -0.001761 0.018287 0.001294 0.058717 0.055105 -0.038661 0.001079 0.037582 10.878935 8.242660 -0.892559 4.853027 13.740196 0.432524 10.653950 0.004198 44 C -2.715551 -1.501221 9.014962 -0.529388 28.599268 0.43311461E+03 0.10140342E+05 7.895502 6.733818 0.178804 2.015950 0.998594 31.873876 90.489537 0.666354 0.392601 -1.083456 0.025180 -0.016981 0.048887 0.057553 -0.011900 0.019909 -0.006248 0.034542 0.059848 -0.030948 -0.005866 0.036815 8.551543 7.980666 -1.059184 2.143252 8.945601 0.067671 8.728363 0.001708 45 C 5.681293 5.861257 5.483363 -0.305089 55.437250 0.51207330E+03 0.12412055E+05 12.291265 7.327687 0.257068 2.055327 0.999724 30.178313 85.152253 0.642631 0.393218 -1.090841 -0.004825 0.003406 -0.008727 0.010538 0.035764 0.008555 -0.005861 -0.026068 0.019996 -0.043540 0.008807 0.034733 19.044031 9.016750 2.384861 4.939473 10.755894 -3.456233 37.359448 0.006882 46 C 5.452140 6.021601 4.078553 0.589023 29.330687 0.25872073E+03 0.53907001E+04 8.794036 5.666557 -0.052778 2.028458 0.999596 22.529818 62.796964 0.631617 0.465413 -1.025729 -0.005532 0.003872 -0.026876 0.027711 -0.030618 -0.022451 0.015746 0.022313 -0.178817 -0.065486 -0.002785 0.068271 12.828038 6.306509 1.476014 2.843685 7.382875 -1.989737 24.794732 -0.002561 47 C -4.664348 3.264099 10.107720 -0.305144 55.426642 0.51194632E+03 0.12408312E+05 12.289991 7.326732 0.257254 2.055379 0.999725 30.178863 85.153878 0.642673 0.393213 -1.090835 0.007092 -0.004951 0.006066 0.010564 0.013500 0.009349 -0.006394 -0.009854 -0.122239 -0.043346 0.008601 0.034744 19.042429 28.985097 -11.589579 5.442079 20.533381 -3.808099 7.608808 0.006883 48 C -3.518339 2.462149 10.416317 0.589030 29.333408 0.25873186E+03 0.53910938E+04 8.795450 5.667202 -0.052710 2.028475 0.999595 22.530502 62.803770 0.631481 0.465499 -1.025662 0.021891 -0.015306 0.007295 0.027689 0.026162 -0.024483 0.017184 -0.019067 0.183773 -0.065531 -0.002783 0.068314 12.830724 19.313175 -7.625322 3.171929 13.752924 -2.219680 5.426072 -0.002561 49 C -1.347257 -3.007606 10.674249 -0.305088 55.437154 0.51207233E+03 0.12412023E+05 12.291245 7.327676 0.257068 2.055327 0.999724 30.178288 85.152115 0.642632 0.393217 -1.090842 -0.004825 -0.009277 -0.001304 0.010538 -0.010053 0.035372 -0.004346 -0.028764 0.011905 -0.043539 0.008807 0.034732 19.043999 9.016742 3.138918 4.498138 33.931442 9.559804 14.183814 0.006882 50 C -1.576410 -4.310979 10.126143 0.589024 29.330734 0.25872118E+03 0.53907117E+04 8.794042 5.666560 -0.052784 2.028455 0.999596 22.529844 62.797043 0.631617 0.465413 -1.025729 -0.005532 -0.025329 -0.009785 0.027711 -0.004582 -0.037690 -0.025215 0.095247 0.039985 -0.065486 -0.002785 0.068271 12.828049 6.306511 1.756632 2.679439 22.318645 6.398568 9.858990 -0.002560 51 C 2.364202 2.296157 10.674249 -0.305145 55.426737 0.51194728E+03 0.12408344E+05 12.290013 7.326745 0.257251 2.055378 0.999725 30.178881 85.154005 0.642672 0.393213 -1.090835 0.007092 0.007713 -0.001346 0.010564 0.001541 0.016349 -0.031527 0.034897 0.012009 -0.043346 0.008602 0.034745 19.042462 28.985199 10.420181 -7.440069 13.959747 -7.500012 14.182439 0.006883 52 C 3.510211 2.957924 10.126143 0.589030 29.333388 0.25873169E+03 0.53910889E+04 8.795445 5.667200 -0.052706 2.028477 0.999595 22.530483 62.803692 0.631481 0.465499 -1.025662 0.021890 0.013855 -0.009773 0.027689 -0.034158 0.010822 0.044103 -0.066999 0.039977 -0.065530 -0.002783 0.068313 12.830716 19.313162 6.499591 -5.095283 9.318158 -4.710355 9.860828 -0.002560 53 N 5.672740 5.042932 7.533003 -0.258125 43.647653 0.53024201E+03 0.12878555E+05 10.321711 7.348605 0.097594 2.020410 0.999680 29.220779 80.750973 0.660307 0.381915 -1.106196 0.064396 0.109127 -0.072234 0.145854 0.040837 0.015533 0.015240 0.015326 -0.199233 -0.069719 -0.008293 0.078012 13.734290 8.990102 3.693632 1.774545 11.888696 -3.856714 20.324072 0.058418 54 N -5.948253 4.986872 9.603370 -0.258123 43.648410 0.53024847E+03 0.12878828E+05 10.322036 7.348791 0.097737 2.020442 0.999681 29.221200 80.754071 0.660276 0.381930 -1.106179 -0.013406 -0.144808 0.011304 0.145866 0.070866 0.014609 0.016241 -0.007217 -0.006876 -0.069818 -0.008222 0.078040 13.734788 16.262811 -3.439523 3.154060 18.311388 -2.378590 6.630166 0.058416 55 N 4.234062 5.105287 0.414534 -0.258132 43.647593 0.53024217E+03 0.12878570E+05 10.321759 7.348642 0.097722 2.020443 0.999681 29.221092 80.752091 0.660300 0.381919 -1.106192 -0.080461 -0.015044 -0.120716 0.145851 -0.020683 0.018576 -0.066519 0.019065 0.050732 -0.069695 -0.008279 0.077974 13.734366 9.171224 1.848439 5.350199 18.553133 3.498810 13.478742 0.058417 56 N 0.305844 1.554740 10.964423 -0.258100 43.644115 0.53020793E+03 0.12877506E+05 10.321053 7.348289 0.097673 2.020437 0.999682 29.220126 80.748182 0.660333 0.381907 -1.106203 0.131441 -0.020608 0.059769 0.145856 -0.036562 0.044313 -0.029749 -0.066876 0.049551 -0.069796 -0.008166 0.077962 13.733236 20.282427 3.855898 -0.096585 10.299878 -4.387559 10.617402 0.058417 57 N 6.447193 6.149644 7.533003 -0.258103 43.646391 0.53022663E+03 0.12878083E+05 10.321522 7.348497 0.097770 2.020463 0.999681 29.220681 80.750284 0.660313 0.381915 -1.106197 -0.080462 -0.097887 -0.072230 0.145853 0.026325 -0.008936 -0.019719 -0.064268 -0.199257 -0.069694 -0.008281 0.077975 13.734014 9.171010 3.759595 4.231400 11.707585 -0.345707 20.323448 0.058416 58 N -6.722706 3.880161 9.603370 -0.258067 43.642469 0.53018674E+03 0.12876845E+05 10.320745 7.348104 0.097726 2.020461 0.999682 29.219546 80.745750 0.660347 0.381903 -1.106208 0.131441 0.062206 0.011299 0.145856 0.056539 -0.010178 -0.019181 -0.085694 -0.006912 -0.069794 -0.008169 0.077963 13.732776 20.281649 -1.972286 3.314533 14.287426 -2.147740 6.629255 0.058418 59 N 5.895716 7.479831 0.414534 -0.258089 43.646752 0.53022699E+03 0.12878159E+05 10.321731 7.348608 0.097794 2.020468 0.999681 29.220603 80.751615 0.660290 0.381926 -1.106183 -0.013407 0.080766 -0.120723 0.145866 -0.021964 0.068942 0.005440 0.012011 0.050798 -0.069815 -0.008226 0.078041 13.734334 16.262305 4.434103 -1.454332 11.461899 -6.224964 13.478798 0.058417 60 N -1.355810 -0.819804 10.964423 -0.258096 43.646374 0.53022552E+03 0.12878038E+05 10.321460 7.348453 0.097643 2.020431 0.999680 29.220342 80.749055 0.660320 0.381911 -1.106200 0.064397 -0.116419 0.059777 0.145855 -0.006453 0.043214 -0.031328 0.098240 0.049519 -0.069718 -0.008295 0.078013 13.733917 8.989889 -0.261449 4.089345 21.593973 1.594354 10.617888 0.058417 61 O 4.730920 5.210119 3.414148 -0.504063 32.580396 0.45232135E+03 0.10405097E+05 8.120376 6.512115 0.398032 2.185351 0.997927 26.649326 68.335270 0.757319 0.351583 -1.145919 0.018820 0.009123 0.018588 0.027981 0.024863 0.023904 0.019015 -0.020271 0.108561 -0.046215 -0.009051 0.055265 10.116290 6.629990 2.074994 2.943966 7.560978 1.665298 16.157901 0.083771 62 O -2.357953 2.966308 10.555646 -0.504056 32.574239 0.45222933E+03 0.10402446E+05 8.119209 6.511313 0.398117 2.185379 0.997927 26.648607 68.331567 0.757390 0.351568 -1.145932 -0.025532 -0.004433 -0.010560 0.027983 -0.002664 0.008280 -0.006229 0.064230 -0.133284 -0.046110 -0.009064 0.055174 10.114661 16.687427 -2.192089 1.574301 8.605711 -0.691084 5.050845 0.083772 63 O -1.061093 -5.358194 10.633947 -0.504059 32.576853 0.45226595E+03 0.10403583E+05 8.119939 6.511828 0.397961 2.185330 0.997927 26.649292 68.336100 0.757310 0.351595 -1.145900 -0.002128 0.026410 -0.009041 0.027996 -0.020888 0.017576 0.004621 -0.076163 -0.070497 -0.046220 -0.008963 0.055183 10.115619 6.115741 -1.408939 1.373500 17.067216 1.714652 7.163901 0.083775 64 O 3.434060 3.697816 9.093263 -0.504047 32.576709 0.45226792E+03 0.10403396E+05 8.119219 6.511315 0.398196 2.185409 0.997928 26.647866 68.326444 0.757450 0.351538 -1.145974 -0.004597 -0.021696 0.017072 0.027988 0.018735 -0.015515 -0.041108 0.017558 0.056546 -0.046118 -0.009033 0.055151 10.114652 10.964328 3.131483 -3.148581 8.336510 -4.607764 11.043118 0.083773 65 O 5.967457 6.977159 3.414148 -0.504060 32.576831 0.45226562E+03 0.10403575E+05 8.119942 6.511831 0.397965 2.185333 0.997927 26.649252 68.336012 0.757309 0.351596 -1.145900 -0.002127 -0.020816 0.018601 0.027996 0.025554 -0.009604 -0.028903 -0.016470 0.108578 -0.046220 -0.008962 0.055182 10.115624 6.115746 1.887492 -0.555872 8.074452 -3.335914 16.156675 0.083773 66 O -3.594490 1.199268 10.555646 -0.504049 32.576889 0.45227074E+03 0.10403478E+05 8.119250 6.511336 0.398183 2.185403 0.997928 26.647947 68.326731 0.757448 0.351539 -1.145974 -0.004598 0.025509 -0.010557 0.027988 -0.022702 0.008737 -0.005574 -0.045714 -0.133259 -0.046117 -0.009035 0.055152 10.114695 10.964383 -4.278698 1.188545 14.328771 -1.242390 5.050931 0.083773 67 O 4.670597 2.832528 10.633947 -0.504056 32.574145 0.45222778E+03 0.10402401E+05 8.119192 6.511301 0.398122 2.185381 0.997927 26.648574 68.331437 0.757391 0.351568 -1.145932 -0.025533 -0.007037 -0.009036 0.027984 0.008524 0.001731 -0.017985 0.085156 -0.070495 -0.046110 -0.009062 0.055172 10.114638 16.687377 2.446056 -1.140371 6.493375 -1.877421 7.163164 0.083772 68 O -2.297630 -4.492906 9.093263 -0.504064 32.580568 0.45232424E+03 0.10405181E+05 8.120405 6.512136 0.398019 2.185345 0.997927 26.649411 68.335557 0.757318 0.351583 -1.145919 0.018820 0.011739 0.017057 0.027981 0.008667 0.033383 0.028744 -0.037591 0.056596 -0.046214 -0.009051 0.055265 10.116329 6.630011 1.550761 3.250809 12.674499 4.537168 11.044477 0.083774 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.970484 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= 399144 The rms potential error without charges in kcal/mol is= 2.10740 The rms potential error with partial charges in kcal/mol is= 0.46269 The RRMSE value at monopole order= 0.21955 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45288 The RRMSE value at monopole order with cloud penetration is= 0.21490 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25224 The RRMSE value at dipole order= 0.11969 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25205 The RRMSE value at dipole order with cloud penetration= 0.11960 ****************************************************** 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.