126 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.547700 0.000000 0.000000 }, { 6.273866 14.052372 0.000000 }, { 6.273866 0.000003 14.052372 }] Cu 6.273850 0.000000 0.000000 0.643735 Cu 6.273866 7.026188 7.026186 0.643535 Cu 9.410783 0.000002 7.026186 0.642779 Cu 9.410783 7.026186 0.000000 0.644229 H 12.335657 0.652032 11.056406 0.101061 H 5.413081 2.917272 0.174249 0.101398 H 11.306753 4.756731 12.873378 0.135218 H 11.399603 4.529082 10.571599 0.115090 H 11.924093 2.419821 9.653980 0.125795 H 18.609513 6.374158 10.022152 0.101626 H 5.413090 4.108915 6.851937 0.101972 H 5.032894 2.269460 8.205180 0.136014 H 17.673450 2.497109 10.506959 0.114377 H 18.197948 4.606370 11.424578 0.125508 H 9.198731 2.995967 7.678216 0.101338 H 14.823880 13.878125 9.943458 0.101911 H 8.169822 1.178997 11.782914 0.135458 H 8.262678 3.480775 11.555265 0.114786 H 8.787170 4.398394 9.446004 0.125954 H 15.472589 4.030223 13.400342 0.101648 H 14.823874 7.200438 11.135100 0.101905 H 14.443675 5.847194 9.295644 0.135699 H 14.536525 3.545415 9.523293 0.115488 H 15.061021 2.627796 11.632554 0.125983 H 12.759775 13.400343 2.995966 0.101060 H 19.682351 11.135103 13.878123 0.101398 H 13.788679 9.295644 1.178994 0.135218 H 13.695829 9.523293 3.480773 0.115090 H 13.171339 11.632554 4.398392 0.125795 H 6.485919 7.678217 4.030220 0.101625 H 19.682342 9.943460 7.200435 0.101972 H 20.062538 11.782915 5.847192 0.136014 H 7.421982 11.555266 3.545413 0.114377 H 6.897484 9.446005 2.627794 0.125508 H 15.896701 11.056408 6.374156 0.101338 H 10.271552 0.174250 4.108914 0.101911 H 16.925610 12.873378 2.269458 0.135458 H 16.832754 10.571600 2.497107 0.114786 H 16.308262 9.653981 4.606368 0.125954 H 9.622843 10.022152 0.652030 0.101648 H 10.271558 6.851937 2.917272 0.101904 H 10.651757 8.205181 4.756728 0.135699 H 10.558907 10.506960 4.529079 0.115488 H 10.034411 11.424579 2.419818 0.125983 W 17.253111 10.539281 10.539279 0.596881 W 7.842321 3.513094 3.513093 0.596631 C 17.822780 12.021807 11.945921 0.047489 C 12.119838 1.495175 11.438631 0.080368 C 19.022337 9.696139 11.494840 -0.029788 C 11.748430 2.814693 13.283707 0.102235 C 11.510024 3.914994 12.481317 -0.118091 C 11.567742 3.784306 11.136505 -0.038723 C 11.878923 2.539266 10.596894 -0.136042 C 17.822774 9.056756 9.132637 0.047906 C 18.393691 5.531016 9.639927 0.081704 C 19.022337 11.382423 9.583718 -0.030539 C 5.474575 4.211498 7.794851 0.102974 C 5.236169 3.111197 8.597241 -0.119757 C 17.841590 3.241884 9.942053 -0.036858 C 18.152775 4.486925 10.481664 -0.137392 C 8.411986 2.106452 4.995618 0.047297 C 8.982911 2.613743 8.521358 0.080312 C 9.611544 2.557532 2.669951 -0.030507 C 8.611499 0.768667 9.840876 0.101594 C 8.373094 1.571058 10.941177 -0.117374 C 8.430815 2.915869 10.810490 -0.038545 C 8.741997 3.455480 9.565450 -0.136559 C 8.411986 4.919736 2.030568 0.048371 C 15.256768 4.412447 12.557200 0.080143 C 9.611548 4.468655 4.356235 -0.030484 C 14.885356 6.257524 11.237682 0.102098 C 14.646948 5.455133 10.137381 -0.117630 C 14.704666 4.110321 10.268068 -0.039578 C 15.015850 3.570710 11.513108 -0.136615 C 7.272652 2.030568 2.106451 0.047496 C 12.975594 12.557200 2.613741 0.080366 C 6.073095 4.356236 2.557532 -0.029774 C 13.347002 11.237682 0.768665 0.102237 C 13.585408 10.137381 1.571055 -0.118091 C 13.527690 10.268069 2.915867 -0.038724 C 13.216509 11.513109 3.455478 -0.136043 C 7.272658 4.995619 4.919735 0.047912 C 6.701741 8.521359 4.412445 0.081702 C 6.073095 2.669952 4.468654 -0.030524 C 19.620857 9.840877 6.257521 0.102975 C 7.311563 10.941178 5.455131 -0.119756 C 7.253842 10.810491 4.110319 -0.036858 C 6.942657 9.565450 3.570708 -0.137392 C 16.683446 11.945923 9.056754 0.047291 C 16.112521 11.438632 5.531014 0.080313 C 15.483888 11.494843 11.382421 -0.030521 C 16.483933 13.283708 4.211496 0.101592 C 16.722338 12.481317 3.111195 -0.117374 C 16.664617 11.136506 3.241882 -0.038545 C 16.353435 10.596895 4.486922 -0.136559 C 16.683446 9.132639 12.021804 0.048365 C 9.838664 9.639928 1.495172 0.080144 C 15.483884 9.583720 9.696137 -0.030498 C 10.210076 7.794851 2.814690 0.102097 C 10.448484 8.597242 3.914991 -0.117630 C 10.390766 9.942054 3.784304 -0.039578 C 10.079582 10.481665 2.539264 -0.136615 N 12.064630 1.594947 12.783443 -0.228526 N 18.146513 12.803119 12.724423 -0.370505 N 19.975963 9.281594 12.018994 -0.358037 N 18.338479 5.431244 8.295115 -0.230474 N 18.146503 8.275444 8.354135 -0.370615 N 19.975962 11.796968 9.059564 -0.357422 N 8.927700 1.268931 8.621130 -0.229200 N 8.735717 1.327950 5.776930 -0.369612 N 10.565168 2.033379 2.255406 -0.357470 N 15.201559 5.757259 12.457428 -0.229605 N 8.735717 5.698237 1.249256 -0.371156 N 10.565175 4.992809 4.770780 -0.357511 N 13.030802 12.457428 1.268929 -0.228526 N 6.948919 1.249256 1.327949 -0.370522 N 5.119469 4.770781 2.033378 -0.358045 N 6.756953 8.621131 5.757257 -0.230473 N 6.948929 5.776931 5.698237 -0.370631 N 5.119470 2.255407 4.992808 -0.357430 N 16.167732 12.783444 5.431242 -0.229200 N 16.359715 12.724425 8.275442 -0.369596 N 14.530264 12.018996 11.796966 -0.357462 N 9.893873 8.295116 1.594944 -0.229605 N 16.359715 8.354138 12.803116 -0.371140 N 14.530257 9.059566 9.281592 -0.357503 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 6.273850 0.000000 0.000000 0.643735 79.618888 0.10338581E+04 0.28282782E+05 15.791328 11.005158 1.271387 2.268247 0.997159 44.818341 112.385467 0.509662 0.439302 -1.120628 0.000001 0.000001 0.000001 0.000001 0.003473 -0.048568 0.073094 0.095624 -0.014300 -0.107873 0.018031 0.089842 20.847936 11.599295 3.539107 7.309482 27.412431 2.324458 23.532080 0.618415 2 Cu 6.273866 7.026188 7.026186 0.643535 79.627429 0.10340096E+04 0.28288411E+05 15.792495 11.006662 1.274369 2.269265 0.997138 44.817362 112.391782 0.509570 0.439357 -1.120575 0.000001 -0.000001 -0.000001 0.000001 -0.002351 0.049687 0.072415 0.096014 -0.015349 -0.107311 0.016162 0.091149 20.848340 11.600074 -3.538545 -7.309905 27.413349 2.320809 23.531597 0.618430 3 Cu 9.410783 0.000002 7.026186 0.642779 79.676016 0.10348741E+04 0.28318182E+05 15.799068 11.011387 1.273664 2.268708 0.997141 44.836077 112.453516 0.509449 0.439367 -1.120561 -0.000001 0.000000 -0.000001 0.000001 0.049348 0.002575 -0.072294 0.056290 -0.137442 -0.107409 0.016528 0.090881 20.857154 11.604069 -7.312741 3.537474 23.543022 -2.316500 27.424372 0.618377 4 Cu 9.410783 7.026186 0.000000 0.644229 79.548222 0.10327894E+04 0.28246002E+05 15.782637 10.999742 1.268966 2.268053 0.997143 44.793954 112.306213 0.509772 0.439324 -1.120624 -0.000000 -0.000001 0.000001 0.000001 -0.048420 -0.002304 -0.072225 0.055134 -0.133440 -0.106361 0.016772 0.089589 20.835770 11.592853 7.304387 -3.535486 23.517374 -2.318446 27.397083 0.618370 5 H 12.335657 0.652032 11.056406 0.101061 1.159011 0.85038646E+01 0.84921710E+02 1.838803 1.716588 -0.991222 2.406439 0.997538 3.593804 10.207058 0.472016 1.299413 -0.704958 0.009182 -0.044267 -0.026091 0.052198 -0.005622 -0.002107 0.008070 -0.017783 0.027956 -0.015181 -0.000924 0.016105 1.888129 1.462791 -0.138880 -0.039864 2.557927 0.330926 1.643670 0.000704 6 H 5.413081 2.917272 0.174249 0.101398 1.345795 0.99328383E+01 0.10336879E+03 2.037292 1.857358 -1.335071 2.237823 0.993573 3.887380 11.360251 0.451899 1.302414 -0.702851 -0.005034 0.007998 0.049584 0.050476 0.001977 -0.004197 -0.002380 -0.005410 0.035425 -0.009787 -0.003306 0.013093 2.127951 1.554502 -0.026272 0.091605 1.678052 0.147667 3.151299 0.000619 7 H 11.306753 4.756731 12.873378 0.135218 1.144307 0.84600031E+01 0.83023867E+02 1.730548 1.646401 -0.835657 2.494461 0.999423 3.176163 8.483419 0.519447 1.201523 -0.730593 -0.007155 0.037541 0.014457 0.040860 -0.007220 0.000948 -0.001181 -0.030331 0.001764 -0.017116 0.000497 0.016618 1.749550 1.461825 -0.161923 -0.042028 2.143964 0.373585 1.642861 0.000432 8 H 11.399603 4.529082 10.571599 0.115090 1.079364 0.78956425E+01 0.75722367E+02 1.621142 1.554727 -0.723460 2.537524 0.999788 3.131505 8.114417 0.556311 1.148027 -0.743225 -0.007376 0.035050 -0.022612 0.042358 -0.009380 -0.001180 -0.004239 -0.030918 0.024502 -0.022338 0.006467 0.015871 1.636462 1.475497 -0.080809 0.154371 1.802857 -0.385820 1.631032 0.000045 9 H 11.924093 2.419821 9.653980 0.125795 1.104885 0.82191318E+01 0.80094010E+02 1.687724 1.620024 -0.750442 2.527779 0.999730 3.193921 8.505841 0.524909 1.197425 -0.731086 0.001915 -0.004700 -0.039357 0.039683 -0.005836 -0.003636 0.000635 -0.027304 0.042506 -0.022256 0.007504 0.014752 1.705173 1.483256 0.048080 0.071227 1.401237 0.112000 2.231028 0.000392 10 H 18.609513 6.374158 10.022152 0.101626 1.164180 0.85537609E+01 0.85615595E+02 1.850929 1.726733 -1.015162 2.396814 0.997205 3.605348 10.279218 0.468151 1.307147 -0.703332 0.009155 0.043469 0.025943 0.051444 0.005780 0.002032 0.008170 -0.018114 0.027814 -0.015385 -0.000867 0.016252 1.901097 1.470660 0.140564 0.040371 2.578872 0.335039 1.653759 0.000703 11 H 5.413090 4.108915 6.851937 0.101972 1.348772 0.99591258E+01 0.10373655E+03 2.042425 1.861396 -1.340422 2.235818 0.993512 3.891740 11.387368 0.450721 1.304631 -0.702378 -0.005015 -0.008057 -0.049274 0.050179 -0.001995 0.004297 -0.002428 -0.005583 0.035608 -0.009926 -0.003276 0.013203 2.133628 1.557529 0.026371 -0.091972 1.681584 0.148460 3.161771 0.000619 12 H 5.032894 2.269460 8.205180 0.136014 1.143353 0.84545062E+01 0.82984931E+02 1.732598 1.648299 -0.842214 2.492877 0.999395 3.173559 8.486744 0.517821 1.205078 -0.729803 -0.007518 -0.037191 -0.014068 0.040467 0.006956 -0.001044 -0.001149 -0.030391 0.001731 -0.017035 0.000498 0.016537 1.751647 1.463448 0.162188 0.042076 2.146705 0.374153 1.644788 0.000431 13 H 17.673450 2.497109 10.506959 0.114377 1.081033 0.79088360E+01 0.75863809E+02 1.620907 1.554467 -0.722254 2.536771 0.999779 3.135198 8.118926 0.557317 1.145728 -0.743762 -0.007246 -0.035137 0.023076 0.042657 0.009478 0.001198 -0.004221 -0.031217 0.024328 -0.022490 0.006480 0.016010 1.636250 1.475230 0.080835 -0.154353 1.802690 -0.385848 1.630828 0.000044 14 H 18.197948 4.606370 11.424578 0.125508 1.104414 0.82168297E+01 0.80074316E+02 1.688102 1.620538 -0.748968 2.528688 0.999744 3.193929 8.508905 0.524411 1.198520 -0.730843 0.001678 0.004598 0.039629 0.039930 0.005775 0.003851 0.000568 -0.027494 0.042115 -0.022300 0.007638 0.014661 1.705503 1.483767 -0.048101 -0.071290 1.401740 0.111861 2.231003 0.000392 15 H 9.198731 2.995967 7.678216 0.101338 1.163778 0.85493972E+01 0.85538899E+02 1.848294 1.724586 -1.010410 2.398373 0.997282 3.604225 10.265366 0.469259 1.304564 -0.703862 0.009507 0.026018 -0.043716 0.051754 0.002011 -0.005607 -0.008123 -0.022909 0.013216 -0.015260 -0.000889 0.016149 1.898261 1.469035 0.040216 -0.140110 1.651678 -0.334027 2.574070 0.000702 16 H 14.823880 13.878125 9.943458 0.101911 1.349823 0.99684703E+01 0.10383686E+03 2.041398 1.860666 -1.345222 2.233396 0.993487 3.892967 11.383466 0.451485 1.302386 -0.702825 -0.004930 -0.049289 0.008165 0.050203 0.004366 0.002026 0.002685 -0.020370 -0.009229 -0.009870 -0.003320 0.013190 2.132464 1.557009 -0.091953 -0.026352 3.159399 -0.148263 1.680984 0.000619 17 H 8.169822 1.178997 11.782914 0.135458 1.147026 0.84861276E+01 0.83361877E+02 1.735194 1.650463 -0.838758 2.493784 0.999440 3.178068 8.498464 0.517982 1.203742 -0.730103 -0.007322 -0.014241 0.037301 0.040593 -0.000888 -0.007080 0.001134 -0.016242 0.044605 -0.017144 0.000602 0.016542 1.754367 1.465203 0.042263 -0.162738 1.647098 -0.375421 2.150799 0.000432 18 H 8.262678 3.480775 11.555265 0.114786 1.080492 0.79063340E+01 0.75853177E+02 1.622527 1.555997 -0.723696 2.537347 0.999781 3.133300 8.121497 0.555948 1.148348 -0.743148 -0.007491 0.022926 0.035057 0.042553 0.001317 -0.009420 0.004222 -0.027466 0.033910 -0.022241 0.006458 0.015783 1.637892 1.476701 -0.154592 -0.080915 1.632480 0.386318 1.804495 0.000045 19 H 8.787170 4.398394 9.446004 0.125954 1.103226 0.82045054E+01 0.79919064E+02 1.686358 1.618874 -0.745144 2.530417 0.999762 3.191752 8.499446 0.524932 1.197857 -0.730991 0.001796 0.039231 -0.004756 0.039559 0.003732 -0.005748 -0.000487 -0.034913 0.019859 -0.022273 0.007567 0.014706 1.703740 1.482231 -0.071147 0.048007 2.228659 -0.111747 1.400330 0.000392 20 H 15.472589 4.030223 13.400342 0.101648 1.161304 0.85259268E+01 0.85224583E+02 1.843737 1.720727 -1.002741 2.401687 0.997335 3.598513 10.236126 0.470510 1.302308 -0.704339 0.009307 -0.025965 0.043929 0.051871 -0.002116 0.005604 -0.008068 -0.022770 0.012767 -0.015134 -0.000941 0.016075 1.893403 1.465991 -0.040068 0.139559 1.647747 -0.332580 2.566470 0.000703 21 H 14.823874 7.200438 11.135100 0.101905 1.346653 0.99395416E+01 0.10343816E+03 2.036295 1.856537 -1.339603 2.235826 0.993514 3.887839 11.355175 0.452605 1.300386 -0.703246 -0.004900 0.049337 -0.007870 0.050200 -0.004279 -0.001953 0.002450 -0.020238 -0.009664 -0.009708 -0.003370 0.013077 2.126834 1.553821 0.091482 0.026247 3.149408 -0.147572 1.677273 0.000618 22 H 14.443675 5.847194 9.295644 0.135699 1.145312 0.84711065E+01 0.83186777E+02 1.734505 1.649837 -0.847078 2.490581 0.999343 3.175431 8.493110 0.517629 1.204962 -0.729837 -0.007235 0.014220 -0.037268 0.040539 0.001011 0.007140 0.001278 -0.016229 0.044521 -0.017157 0.000587 0.016571 1.753666 1.464721 -0.042238 0.162614 1.646494 -0.375187 2.149783 0.000431 23 H 14.536525 3.545415 9.523293 0.115488 1.079254 0.78945368E+01 0.75702613E+02 1.620124 1.553890 -0.722096 2.537766 0.999798 3.132001 8.112936 0.556900 1.146951 -0.743463 -0.007316 -0.022897 -0.034718 0.042227 -0.001268 0.009317 0.004281 -0.027193 0.033943 -0.022061 0.006275 0.015786 1.635388 1.474717 0.154163 0.080662 1.629941 0.385215 1.801505 0.000044 24 H 15.061021 2.627796 11.632554 0.125983 1.105547 0.82271331E+01 0.80210399E+02 1.690418 1.622458 -0.754181 2.526901 0.999706 3.194055 8.514792 0.523594 1.199857 -0.730543 0.001727 -0.038917 0.004594 0.039225 -0.003793 0.005710 -0.000619 -0.035335 0.019336 -0.022387 0.007348 0.015040 1.707944 1.485371 0.071424 -0.048207 2.235281 -0.112282 1.403180 0.000392 25 H 12.759775 13.400343 2.995966 0.101060 1.159013 0.85038840E+01 0.84921957E+02 1.838806 1.716590 -0.991223 2.406438 0.997538 3.593809 10.207077 0.472015 1.299413 -0.704958 -0.009182 0.044267 0.026091 0.052197 -0.005622 -0.002107 0.008070 -0.017783 0.027956 -0.015181 -0.000924 0.016105 1.888132 1.462793 -0.138880 -0.039864 2.557931 0.330926 1.643672 0.000704 26 H 19.682351 11.135103 13.878123 0.101398 1.345796 0.99328451E+01 0.10336889E+03 2.037294 1.857359 -1.335072 2.237823 0.993573 3.887381 11.360260 0.451898 1.302415 -0.702851 0.005034 -0.007998 -0.049584 0.050476 0.001977 -0.004197 -0.002379 -0.005409 0.035425 -0.009787 -0.003306 0.013093 2.127953 1.554503 -0.026272 0.091606 1.678054 0.147667 3.151303 0.000619 27 H 13.788679 9.295644 1.178994 0.135218 1.144308 0.84600142E+01 0.83024004E+02 1.730549 1.646402 -0.835658 2.494461 0.999423 3.176165 8.483426 0.519447 1.201523 -0.730593 0.007155 -0.037541 -0.014457 0.040860 -0.007220 0.000948 -0.001181 -0.030331 0.001764 -0.017116 0.000498 0.016618 1.749552 1.461826 -0.161923 -0.042028 2.143966 0.373586 1.642862 0.000432 28 H 13.695829 9.523293 3.480773 0.115090 1.079364 0.78956406E+01 0.75722343E+02 1.621141 1.554726 -0.723460 2.537524 0.999788 3.131505 8.114416 0.556311 1.148026 -0.743225 0.007376 -0.035050 0.022612 0.042358 -0.009380 -0.001180 -0.004239 -0.030918 0.024502 -0.022338 0.006467 0.015871 1.636461 1.475496 -0.080809 0.154370 1.802856 -0.385820 1.631032 0.000045 29 H 13.171339 11.632554 4.398392 0.125795 1.104885 0.82191367E+01 0.80094073E+02 1.687725 1.620025 -0.750443 2.527779 0.999730 3.193922 8.505846 0.524908 1.197425 -0.731086 -0.001915 0.004700 0.039357 0.039683 -0.005836 -0.003636 0.000635 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0.85538719E+02 1.848293 1.724585 -1.010411 2.398373 0.997282 3.604222 10.265358 0.469259 1.304565 -0.703862 -0.009507 -0.026018 0.043717 0.051754 0.002011 -0.005607 -0.008123 -0.022909 0.013216 -0.015260 -0.000889 0.016149 1.898260 1.469034 0.040216 -0.140110 1.651677 -0.334027 2.574069 0.000703 36 H 10.271552 0.174250 4.108914 0.101911 1.349823 0.99684708E+01 0.10383685E+03 2.041396 1.860665 -1.345222 2.233396 0.993487 3.892967 11.383458 0.451486 1.302384 -0.702826 0.004930 0.049289 -0.008165 0.050203 0.004366 0.002026 0.002685 -0.020370 -0.009229 -0.009870 -0.003320 0.013190 2.132462 1.557008 -0.091952 -0.026352 3.159395 -0.148262 1.680982 0.000619 37 H 16.925610 12.873378 2.269458 0.135458 1.147026 0.84861225E+01 0.83361806E+02 1.735192 1.650462 -0.838759 2.493784 0.999440 3.178068 8.498460 0.517983 1.203740 -0.730104 0.007322 0.014241 -0.037301 0.040593 -0.000888 -0.007080 0.001134 -0.016242 0.044606 -0.017144 0.000602 0.016542 1.754365 1.465202 0.042263 -0.162738 1.647097 -0.375421 2.150797 0.000432 38 H 16.832754 10.571600 2.497107 0.114786 1.080492 0.79063359E+01 0.75853200E+02 1.622527 1.555997 -0.723695 2.537347 0.999781 3.133300 8.121498 0.555948 1.148348 -0.743148 0.007491 -0.022926 -0.035057 0.042552 0.001317 -0.009420 0.004222 -0.027466 0.033911 -0.022241 0.006458 0.015783 1.637892 1.476701 -0.154592 -0.080915 1.632481 0.386318 1.804495 0.000045 39 H 16.308262 9.653981 4.606368 0.125954 1.103226 0.82045027E+01 0.79919025E+02 1.686357 1.618873 -0.745143 2.530417 0.999762 3.191752 8.499443 0.524933 1.197856 -0.730991 -0.001796 -0.039231 0.004756 0.039559 0.003732 -0.005748 -0.000487 -0.034913 0.019859 -0.022273 0.007567 0.014706 1.703739 1.482231 -0.071147 0.048007 2.228657 -0.111747 1.400330 0.000392 40 H 9.622843 10.022152 0.652030 0.101648 1.161303 0.85259116E+01 0.85224401E+02 1.843736 1.720727 -1.002742 2.401688 0.997335 3.598510 10.236119 0.470510 1.302309 -0.704339 -0.009307 0.025965 -0.043930 0.051871 -0.002116 0.005604 -0.008068 -0.022769 0.012767 -0.015134 -0.000941 0.016075 1.893402 1.465990 -0.040068 0.139559 1.647747 -0.332580 2.566469 0.000703 41 H 10.271558 6.851937 2.917272 0.101904 1.346653 0.99395432E+01 0.10343816E+03 2.036292 1.856536 -1.339601 2.235826 0.993514 3.887839 11.355163 0.452606 1.300383 -0.703247 0.004900 -0.049337 0.007869 0.050200 -0.004279 -0.001953 0.002450 -0.020238 -0.009664 -0.009708 -0.003370 0.013077 2.126832 1.553820 0.091481 0.026247 3.149403 -0.147571 1.677272 0.000619 42 H 10.651757 8.205181 4.756728 0.135699 1.145312 0.84711143E+01 0.83186872E+02 1.734506 1.649838 -0.847077 2.490581 0.999343 3.175433 8.493116 0.517629 1.204961 -0.729837 0.007235 -0.014220 0.037268 0.040539 0.001011 0.007140 0.001278 -0.016229 0.044521 -0.017157 0.000586 0.016571 1.753667 1.464721 -0.042238 0.162614 1.646495 -0.375187 2.149784 0.000431 43 H 10.558907 10.506960 4.529079 0.115488 1.079255 0.78945452E+01 0.75702724E+02 1.620126 1.553891 -0.722096 2.537767 0.999798 3.132002 8.112944 0.556899 1.146953 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0.96792561E+05 28.858546 18.042289 2.856004 2.378146 0.992846 116.949536 318.693743 0.403680 0.437442 -1.134080 0.000375 -0.000191 -0.000312 0.000524 0.000395 -0.000217 0.000267 0.210149 -0.210365 -0.070341 -0.069796 0.140137 38.815504 31.848708 -0.003835 -0.002020 42.298225 -0.002052 42.299581 0.301485 47 C 17.822780 12.021807 11.945921 0.047489 45.396268 0.52923694E+03 0.13012083E+05 11.137140 7.905632 0.490500 2.112906 0.999968 29.598940 85.779030 0.562542 0.442848 -1.052569 0.009259 0.030278 0.030478 0.043947 -0.064034 -0.062466 -0.111298 0.149816 -0.153466 -0.189165 0.061030 0.128135 14.000799 9.162338 3.788936 4.271773 16.497593 8.226948 16.342466 -0.007033 48 C 12.119838 1.495175 11.438631 0.080368 24.949834 0.34389472E+03 0.76555169E+04 7.505385 6.265299 0.213622 2.082462 0.999791 26.344603 74.674637 0.642788 0.428045 -1.052648 -0.016032 0.013277 0.048056 0.052370 0.012346 -0.011435 0.035057 0.031340 -0.050306 -0.051130 0.022755 0.028375 8.014482 4.473956 -0.723193 0.622976 9.952964 -0.677010 9.616527 0.000116 49 C 19.022337 9.696139 11.494840 -0.029788 40.145325 0.62242923E+03 0.15953696E+05 10.349563 8.665686 0.194582 2.005327 0.999095 31.444626 93.369852 0.528187 0.452426 -1.045834 0.003374 0.013301 -0.017831 0.022500 0.089018 -0.105022 0.033326 -0.134801 0.117565 -0.184493 0.077048 0.107444 11.154568 13.082030 -2.136241 3.594509 9.134826 -1.150476 11.246849 -0.008379 50 C 11.748430 2.814693 13.283707 0.102235 25.296101 0.34396294E+03 0.76742969E+04 7.670296 6.322483 -0.003357 2.018764 0.999334 26.317613 75.221321 0.629918 0.435808 -1.045624 0.010417 -0.029969 -0.035127 0.047335 0.024190 -0.001724 0.021296 0.078104 -0.018339 -0.052402 0.003065 0.049337 8.233963 4.502351 -0.973343 0.698340 9.380153 -0.358804 10.819387 -0.000636 51 C 11.510024 3.914994 12.481317 -0.118091 26.860831 0.39732179E+03 0.91292385E+04 7.761365 6.654123 0.256699 2.076568 0.999529 28.092491 79.729531 0.637886 0.417898 -1.063712 0.006333 -0.007282 -0.008704 0.012996 0.001395 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29.606294 85.823460 0.562182 0.443044 -1.052397 0.009216 -0.030473 -0.030558 0.044129 0.063889 0.062167 -0.110562 0.148450 -0.153212 -0.188050 0.060650 0.127400 14.009999 9.167578 -3.792495 -4.274950 16.510476 8.232927 16.351942 -0.007040 55 C 18.393691 5.531016 9.639927 0.081704 24.866829 0.34234404E+03 0.76111474E+04 7.480986 6.243051 0.225450 2.086543 0.999799 26.291466 74.436109 0.645292 0.426936 -1.053504 -0.016696 -0.014469 -0.049220 0.053951 -0.013002 0.011949 0.035457 0.030728 -0.051274 -0.051848 0.023090 0.028758 7.989061 4.459281 0.723540 -0.618242 9.928062 -0.667006 9.579842 0.000126 56 C 19.022337 11.382423 9.583718 -0.030539 40.155327 0.62263681E+03 0.15960369E+05 10.351263 8.667180 0.197542 2.006063 0.999104 31.450238 93.390894 0.528136 0.452431 -1.045829 0.002725 -0.013812 0.017696 0.022613 -0.089663 0.105165 0.033258 -0.135428 0.118614 -0.185207 0.077221 0.107986 11.156289 13.084494 2.136617 -3.594861 9.135971 -1.150375 11.248401 -0.008375 57 C 5.474575 4.211498 7.794851 0.102974 25.239187 0.34291029E+03 0.76441328E+04 7.654557 6.308429 -0.000947 2.019972 0.999346 26.282518 75.061993 0.631343 0.435204 -1.046098 0.010090 0.031418 0.036789 0.049420 -0.024539 0.001052 0.021530 0.078441 -0.018601 -0.052686 0.002848 0.049838 8.217591 4.493045 0.971061 -0.695705 9.358932 -0.356982 10.800796 -0.000623 58 C 5.236169 3.111197 8.597241 -0.119757 26.907873 0.39822788E+03 0.91549248E+04 7.768208 6.659405 0.259125 2.076654 0.999512 28.126060 79.836207 0.637988 0.417610 -1.063936 0.007330 0.007093 0.007799 0.012840 -0.001844 -0.002450 -0.001933 -0.017078 -0.042822 -0.014889 -0.001076 0.015965 8.108362 4.930767 0.875793 -0.684358 8.906235 -0.287086 10.488084 0.003436 59 C 17.841590 3.241884 9.942053 -0.036858 25.438675 0.39654415E+03 0.91018781E+04 7.493361 6.667528 0.123676 2.030393 0.999820 27.712539 78.468441 0.634742 0.420407 -1.062709 0.005469 0.015606 -0.011439 0.020107 0.001853 0.001176 -0.007319 -0.007350 -0.053506 -0.019602 0.005081 0.014521 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8.093683 4.921949 0.681744 0.875038 10.465970 0.284053 8.893131 0.003439 101 C 10.390766 9.942054 3.784304 -0.039578 25.493413 0.39773886E+03 0.91361607E+04 7.503964 6.677757 0.128178 2.031121 0.999802 27.752886 78.611974 0.634229 0.420431 -1.062695 -0.005738 -0.011507 -0.016606 0.021002 -0.001087 0.001434 0.006494 0.023562 0.039117 -0.019666 0.005179 0.014487 7.697524 5.339081 0.758296 0.506588 9.378671 -0.029166 8.374820 -0.003333 102 C 10.079582 10.481665 2.539264 -0.136615 27.572923 0.43418202E+03 0.10198277E+05 7.903168 6.974119 0.123557 2.021014 0.999384 28.936908 82.991808 0.620745 0.420086 -1.062495 0.007714 -0.011782 0.012662 0.018938 -0.009142 -0.002273 -0.011941 -0.033474 -0.020635 -0.018646 -0.007595 0.026241 8.177388 5.465300 0.846269 0.577939 9.477817 0.430183 9.589046 0.003428 103 N 12.064630 1.594947 12.783443 -0.228526 36.306801 0.53972175E+03 0.13139552E+05 9.123742 7.507397 0.029541 2.019183 0.999532 28.258494 77.652126 0.642474 0.391598 -1.101590 -0.029468 0.100431 -0.083846 0.134108 0.003384 -0.004385 0.055337 0.004099 0.062516 -0.054224 -0.007782 0.062006 10.050968 5.237937 -0.911528 0.955237 12.197144 -0.132348 12.717822 0.055674 104 N 18.146513 12.803119 12.724423 -0.370505 55.027064 0.64362887E+03 0.16472199E+05 12.255183 8.466355 -0.051452 1.962060 0.998051 31.402597 90.215184 0.573062 0.417627 -1.077566 -0.004978 -0.004605 -0.006588 0.009455 -0.037443 -0.024681 -0.090778 0.070124 -0.088527 -0.126650 0.053128 0.073522 15.646563 9.472695 4.938756 5.724231 19.189199 8.859991 18.277794 0.057281 105 N 19.975963 9.281594 12.018994 -0.358037 34.339953 0.55063496E+03 0.13455979E+05 8.583169 7.546851 0.592756 2.146097 0.999863 30.967396 84.916062 0.646183 0.387882 -1.105574 -0.076749 0.056528 -0.060200 0.112738 0.107975 -0.119576 0.061665 -0.171728 0.188944 -0.230984 0.105900 0.125084 8.950856 10.764829 -1.955485 2.758304 7.275427 -0.240767 8.812312 0.012287 106 N 18.338479 5.431244 8.295115 -0.230474 36.407063 0.54154939E+03 0.13195944E+05 9.143473 7.522523 0.028542 2.018106 0.999522 28.301774 77.820615 0.641480 0.391850 -1.101350 -0.028483 -0.099614 0.083437 0.133027 -0.004095 0.004837 0.055023 0.004447 0.062280 -0.054244 -0.007360 0.061604 10.073776 5.247580 0.913568 -0.958050 12.226115 -0.131228 12.747633 0.055692 107 N 18.146503 8.275444 8.354135 -0.370615 55.016735 0.64351686E+03 0.16468304E+05 12.251886 8.464460 -0.049757 1.962395 0.998069 31.402666 90.206970 0.573254 0.417513 -1.077660 -0.005150 0.004473 0.005943 0.009047 0.037420 0.025026 -0.090339 0.069348 -0.089213 -0.126242 0.053099 0.073143 15.641794 9.470157 -4.937472 -5.722270 19.184236 8.855975 18.270990 0.057272 108 N 19.975962 11.796968 9.059564 -0.357422 34.336338 0.55056419E+03 0.13453771E+05 8.582214 7.546096 0.592332 2.145942 0.999859 30.966563 84.911300 0.646252 0.387854 -1.105598 -0.077318 -0.056547 0.060926 0.113523 -0.107771 0.118987 0.061507 -0.171731 0.189791 -0.230467 0.105546 0.124921 8.949761 10.763512 1.955651 -2.757427 7.274698 -0.240597 8.811073 0.012281 109 N 8.927700 1.268931 8.621130 -0.229200 36.380242 0.54101799E+03 0.13180007E+05 9.139133 7.518800 0.026661 2.017804 0.999540 28.290088 77.784414 0.641631 0.391847 -1.101332 -0.028774 0.083712 0.100253 0.133740 0.004689 0.003608 -0.055785 -0.027736 -0.034726 -0.054591 -0.007414 0.062004 10.069009 5.245502 -0.957541 -0.913095 12.742452 0.131090 12.219073 0.055672 110 N 8.735717 1.327950 5.776930 -0.369612 54.921360 0.64223825E+03 0.16426807E+05 12.236641 8.454889 -0.047039 1.963666 0.998094 31.373944 90.089546 0.573718 0.417399 -1.077774 -0.004968 0.005698 -0.004288 0.008691 0.024592 -0.036861 0.090430 0.079357 -0.059380 -0.126013 0.053022 0.072992 15.620948 9.458576 -5.713964 4.929579 18.247399 -8.842673 19.156870 0.057288 111 N 10.565168 2.033379 2.255406 -0.357470 34.336499 0.55056734E+03 0.13453905E+05 8.582321 7.546128 0.595230 2.146723 0.999856 30.966308 84.911575 0.646248 0.387855 -1.105594 -0.077434 0.060976 0.056458 0.113585 0.118861 0.108141 -0.061576 -0.180886 0.161225 -0.230549 0.105517 0.125032 8.949974 10.763653 -2.757687 -1.955565 8.811391 0.240691 7.274879 0.012276 112 N 15.201559 5.757259 12.457428 -0.229605 36.369150 0.54085337E+03 0.13174959E+05 9.137147 7.517676 0.023186 2.016864 0.999525 28.285628 77.768416 0.641678 0.391849 -1.101333 -0.029045 -0.083977 -0.100220 0.133939 -0.004173 -0.003892 -0.056274 -0.028326 -0.037547 -0.055347 -0.007255 0.062601 10.066500 5.244872 0.957495 0.912815 12.737156 0.133414 12.217472 0.055703 113 N 8.735717 5.698237 1.249256 -0.371156 55.027075 0.64368729E+03 0.16473543E+05 12.253046 8.465164 -0.050899 1.961995 0.998042 31.406543 90.216702 0.573280 0.417472 -1.077701 -0.004793 -0.005953 0.004032 0.008641 -0.025155 0.036947 0.090437 0.080216 -0.060167 -0.126468 0.053683 0.072786 15.643456 9.470895 5.722500 -4.937870 18.273141 -8.857366 19.186332 0.057282 114 N 10.565175 4.992809 4.770780 -0.357511 34.353798 0.55092181E+03 0.13464994E+05 8.586623 7.549881 0.592096 2.145757 0.999852 30.970316 84.935572 0.645905 0.387991 -1.105476 -0.077206 -0.060466 -0.056387 0.113121 -0.119369 -0.108118 -0.061766 -0.181039 0.162654 -0.231104 0.105791 0.125313 8.954374 10.769553 2.759498 1.956447 8.815576 0.240946 7.277995 0.012276 115 N 13.030802 12.457428 1.268929 -0.228526 36.306804 0.53972177E+03 0.13139553E+05 9.123741 7.507397 0.029541 2.019183 0.999532 28.258495 77.652125 0.642474 0.391598 -1.101590 0.029467 -0.100431 0.083846 0.134108 0.003384 -0.004385 0.055337 0.004099 0.062517 -0.054224 -0.007782 0.062006 10.050968 5.237936 -0.911527 0.955235 12.197149 -0.132346 12.717820 0.055675 116 N 6.948919 1.249256 1.327949 -0.370522 55.027565 0.64363546E+03 0.16472412E+05 12.255261 8.466402 -0.051461 1.962056 0.998051 31.402747 90.215760 0.573060 0.417627 -1.077566 0.004978 0.004604 0.006586 0.009453 -0.037444 -0.024682 -0.090774 0.070132 -0.088534 -0.126649 0.053129 0.073520 15.646668 9.472751 4.938794 5.724275 19.189333 8.860061 18.277919 0.057269 117 N 5.119469 4.770781 2.033378 -0.358045 34.339910 0.55063399E+03 0.13455946E+05 8.583150 7.546833 0.592780 2.146104 0.999863 30.967411 84.915997 0.646185 0.387880 -1.105575 0.076744 -0.056526 0.060198 0.112733 0.107975 -0.119575 0.061661 -0.171725 0.188941 -0.230981 0.105900 0.125081 8.950836 10.764808 -1.955483 2.758300 7.275410 -0.240769 8.812290 0.012281 118 N 6.756953 8.621131 5.757257 -0.230473 36.407079 0.54154960E+03 0.13195951E+05 9.143477 7.522525 0.028541 2.018106 0.999522 28.301780 77.820648 0.641480 0.391850 -1.101350 0.028483 0.099615 -0.083437 0.133026 -0.004095 0.004837 0.055023 0.004447 0.062281 -0.054244 -0.007360 0.061604 10.073781 5.247581 0.913569 -0.958049 12.226127 -0.131227 12.747636 0.055697 119 N 6.948929 5.776931 5.698237 -0.370631 55.017258 0.64352386E+03 0.16468529E+05 12.251967 8.464510 -0.049766 1.962391 0.998069 31.402825 90.207581 0.573252 0.417513 -1.077660 0.005150 -0.004472 -0.005941 0.009045 0.037421 0.025027 -0.090335 0.069355 -0.089220 -0.126241 0.053100 0.073141 15.641904 9.470216 -4.937512 -5.722313 19.184380 8.856048 18.271116 0.057264 120 N 5.119470 2.255407 4.992808 -0.357430 34.336332 0.55056399E+03 0.13453762E+05 8.582204 7.546085 0.592353 2.145948 0.999859 30.966586 84.911288 0.646254 0.387853 -1.105599 0.077314 0.056545 -0.060923 0.113518 -0.107771 0.118987 0.061504 -0.171728 0.189790 -0.230465 0.105547 0.124919 8.949751 10.763504 1.955652 -2.757427 7.274688 -0.240600 8.811060 0.012279 121 N 16.167732 12.783444 5.431242 -0.229200 36.380226 0.54101776E+03 0.13180000E+05 9.139130 7.518798 0.026661 2.017804 0.999540 28.290082 77.784392 0.641631 0.391847 -1.101332 0.028775 -0.083713 -0.100253 0.133740 0.004689 0.003608 -0.055785 -0.027736 -0.034725 -0.054590 -0.007414 0.062004 10.069005 5.245501 -0.957542 -0.913094 12.742454 0.131090 12.219060 0.055667 122 N 16.359715 12.724425 8.275442 -0.369596 54.920857 0.64223178E+03 0.16426598E+05 12.236563 8.454843 -0.047032 1.963669 0.998094 31.373796 90.088972 0.573720 0.417398 -1.077774 0.004968 -0.005699 0.004289 0.008693 0.024591 -0.036859 0.090434 0.079350 -0.059372 -0.126014 0.053021 0.072994 15.620842 9.458519 -5.713919 4.929538 18.247274 -8.842599 19.156732 0.057298 123 N 14.530264 12.018996 11.796966 -0.357462 34.336560 0.55056869E+03 0.13453951E+05 8.582344 7.546149 0.595207 2.146716 0.999856 30.966298 84.911668 0.646245 0.387856 -1.105593 0.077438 -0.060978 -0.056460 0.113590 0.118861 0.108141 -0.061579 -0.180889 0.161228 -0.230551 0.105516 0.125035 8.949999 10.763679 -2.757692 -1.955568 8.811417 0.240689 7.274900 0.012278 124 N 9.893873 8.295116 1.594944 -0.229605 36.369113 0.54085272E+03 0.13174939E+05 9.137139 7.517670 0.023189 2.016865 0.999525 28.285612 77.768344 0.641679 0.391849 -1.101333 0.029046 0.083977 0.100220 0.133939 -0.004173 -0.003892 -0.056274 -0.028327 -0.037547 -0.055347 -0.007255 0.062601 10.066491 5.244869 0.957495 0.912815 12.737149 0.133415 12.217454 0.055711 125 N 16.359715 8.354138 12.803116 -0.371140 55.026522 0.64367999E+03 0.16473307E+05 12.252959 8.465112 -0.050890 1.961999 0.998042 31.406377 90.216053 0.573282 0.417471 -1.077701 0.004793 0.005954 -0.004033 0.008642 -0.025154 0.036945 0.090441 0.080208 -0.060160 -0.126469 0.053682 0.072787 15.643338 9.470832 5.722451 -4.937826 18.273002 -8.857288 19.186181 0.057291 126 N 14.530257 9.059566 9.281592 -0.357503 34.353805 0.55092203E+03 0.13465004E+05 8.586635 7.549893 0.592074 2.145750 0.999852 30.970288 84.935577 0.645903 0.387992 -1.105475 0.077210 0.060469 0.056388 0.113126 -0.119369 -0.108118 -0.061769 -0.181042 0.162658 -0.231106 0.105791 0.125315 8.954387 10.769564 2.759499 1.956447 8.815590 0.240943 7.278006 0.012282 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.997122 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= 136322 The rms potential error without charges in kcal/mol is= 7.94270 The rms potential error with partial charges in kcal/mol is= 1.18406 The RRMSE value at monopole order= 0.14907 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17893 The RRMSE value at monopole order with cloud penetration is= 0.14843 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73515 The RRMSE value at dipole order= 0.09256 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72762 The RRMSE value at dipole order with cloud penetration= 0.09161 ****************************************************** 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.