116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.630000 0.000000 0.000000 }, { -1.620124 13.417038 0.000000 }, { -1.620124 -1.355544 13.348386 }] Ni 4.852376 8.624221 4.330750 0.515112 Ni 0.537376 3.437273 9.017636 0.514647 H 3.140484 7.934553 1.826059 0.086266 H 1.652324 6.749930 12.857165 0.117851 H 5.205697 8.652565 13.278974 0.117528 H 6.618029 9.781772 2.251873 0.080136 H 3.497385 6.918958 10.941672 0.126665 H 2.808282 8.307580 10.981717 0.117930 H 6.049970 7.001084 6.658175 0.087107 H 5.900108 6.772605 8.974120 0.114239 H 3.649752 10.166790 9.030183 0.117457 H 3.723276 10.173508 6.691546 0.080346 H 5.522455 7.921451 11.097848 0.100649 H 4.829794 9.308474 11.127215 0.102729 H -2.065732 11.046418 5.269943 0.086268 H -0.577572 -0.047928 5.334015 0.117852 H 4.499055 -0.275353 3.398499 0.117528 H 3.086723 10.809411 3.389155 0.080139 H 6.207367 1.874841 5.359377 0.126663 H 6.896470 1.975295 3.973815 0.117926 H 3.654782 6.144718 5.710440 0.087111 H 3.804644 3.817539 5.703765 0.114241 H 6.055000 4.104683 2.321284 0.117458 H 5.981476 6.432032 2.550877 0.080349 H 4.182297 1.820747 4.346234 0.100650 H 4.874958 1.931664 2.963342 0.102729 H 2.249268 4.126941 11.522327 0.086267 H 3.737428 5.311564 0.491221 0.117849 H 0.184055 3.408929 0.069412 0.117526 H -1.228277 2.279722 11.096513 0.080139 H 1.892367 5.142536 2.406714 0.126665 H 2.581470 3.753914 2.366669 0.117929 H -0.660218 5.060410 6.690211 0.087112 H -0.510356 5.288889 4.374266 0.114241 H 1.740000 1.894704 4.318203 0.117457 H 1.666476 1.887986 6.656840 0.080348 H -0.132703 4.140043 2.250538 0.100650 H 0.559958 2.753020 2.221171 0.102728 H -1.174516 1.015076 8.078443 0.086263 H 5.967324 12.109422 8.014371 0.117849 H 0.890697 12.336847 9.949887 0.117525 H 2.303029 1.252083 9.959231 0.080136 H -0.817615 10.186653 7.989009 0.126666 H -1.506718 10.086199 9.374571 0.117931 H 1.734970 5.916776 7.637946 0.087106 H 1.585108 8.243955 7.644621 0.114239 H -0.665248 7.956811 11.027102 0.117455 H -0.591724 5.629462 10.797509 0.080342 H 1.207455 10.240747 9.002152 0.100648 H 0.514794 10.129830 10.385044 0.102727 C 3.907800 8.362294 1.432282 0.055233 C 3.966695 8.468508 0.056063 -0.227741 C 3.431154 7.719088 12.813116 0.165978 C 6.064123 9.548859 0.304343 -0.242023 C 5.924760 9.410593 1.665879 0.080977 C 3.535056 7.811752 11.306083 -0.242982 C 5.500602 7.634926 7.154735 0.064653 C 5.441059 7.539988 8.525614 -0.198398 C 4.771757 8.488354 9.254436 0.165853 C 4.148745 9.475754 8.568329 -0.228602 C 4.204313 9.479877 7.180097 0.070001 C 4.733654 8.418092 10.765473 -0.228253 C 1.685490 8.286791 4.633225 0.424599 C 5.796952 11.481396 4.884174 0.055211 C 5.738057 12.861304 4.917545 -0.227748 C 6.273598 0.093811 4.374266 0.165922 C 3.640629 12.723444 3.817638 -0.242037 C 3.779992 11.354906 3.817638 0.080963 C 6.169696 1.602495 4.434334 -0.242985 C 4.204150 5.714737 5.029672 0.064612 C 4.263693 4.341280 4.985622 -0.198413 C 4.932995 3.712002 3.968475 0.165805 C 5.556007 4.494357 3.055446 -0.228632 C 5.500439 5.875903 3.191599 0.069987 C 4.971098 2.201598 3.885715 -0.228256 C -0.610738 8.289204 4.635894 0.424600 C 1.481952 3.699200 11.916104 0.055253 C 1.423057 3.592986 13.292323 -0.227744 C 1.958598 4.342406 0.535270 0.166010 C -0.674371 2.512635 13.044043 -0.242012 C -0.535008 2.650901 11.682507 0.080986 C 1.854696 4.249742 2.042303 -0.242984 C -0.110850 4.426568 6.193651 0.064606 C -0.051307 4.521506 4.822772 -0.198407 C 0.617995 3.573140 4.093950 0.165807 C 1.241007 2.585740 4.780057 -0.228631 C 1.185439 2.581617 6.168289 0.069986 C 0.656098 3.643402 2.582913 -0.228256 C 3.704262 3.774703 8.715161 0.424625 C -0.407200 0.580098 8.464212 0.055280 C -0.348305 -0.799810 8.430841 -0.227738 C -0.883846 11.967683 8.974120 0.166070 C 1.749123 -0.661950 9.530748 -0.241996 C 1.609760 0.706588 9.530748 0.081002 C -0.779944 10.458999 8.914052 -0.242979 C 1.185602 6.346757 8.318714 0.064653 C 1.126059 7.720214 8.362764 -0.198393 C 0.456757 8.349492 9.379911 0.165866 C -0.166255 7.567137 10.292940 -0.228600 C -0.110687 6.185591 10.156787 0.070006 C 0.418654 9.859896 9.462671 -0.228255 C 6.000490 3.772290 8.712492 0.424625 N 4.888724 8.804619 2.242529 -0.218525 N 4.857857 8.572819 6.467293 -0.201573 N 2.787111 8.519805 4.412976 -0.538872 N 4.816028 10.719984 4.362253 -0.218576 N 4.846895 6.493418 4.166031 -0.201621 N 6.917641 8.531867 4.426325 -0.538872 N 0.537376 7.866979 5.014989 -0.413281 N 0.501028 3.256875 11.105857 -0.218488 N 0.531895 3.488675 6.881093 -0.201611 N 2.602641 3.541689 8.935410 -0.538910 N 0.573724 1.341510 8.986133 -0.218434 N 0.542857 5.568076 9.182355 -0.201546 N -1.527889 3.529627 8.922061 -0.538910 N 4.852376 4.194515 8.333397 -0.413258 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 Ni 4.852376 8.624221 4.330750 0.515112 113.909951 0.17543232E+04 0.54873246E+05 19.253506 13.822161 0.902636 2.110864 0.991421 51.496342 138.888397 0.479492 0.408389 -1.139216 -0.000000 -0.003498 0.003160 0.004714 -0.001354 -0.001495 -0.005459 0.183314 -0.185532 -0.066798 -0.055803 0.122601 25.565001 25.986525 -0.337615 -0.373634 25.401931 -0.466788 25.306546 1.585796 2 Ni 0.537376 3.437273 9.017636 0.514647 113.920402 0.17545140E+04 0.54881671E+05 19.255668 13.823660 0.902345 2.110689 0.991426 51.505144 138.923206 0.479419 0.408433 -1.139166 0.000002 0.003496 -0.003159 0.004711 -0.001355 -0.001497 -0.005459 0.183290 -0.185504 -0.066790 -0.055794 0.122584 25.567800 25.989610 -0.337615 -0.373648 25.403978 -0.466841 25.309812 1.585421 3 H 3.140484 7.934553 1.826059 0.086266 1.371378 0.10542992E+02 0.11083382E+03 2.030231 1.890547 -1.191733 2.293455 0.995231 3.875807 11.207121 0.458306 1.271283 -0.710510 -0.039508 -0.021744 0.016815 0.048129 0.017290 0.004139 -0.002687 0.024219 0.002514 -0.022328 0.001339 0.020989 2.096685 2.292160 0.460348 -0.470239 1.875262 -0.247370 2.122633 0.000932 4 H 1.652324 6.749930 12.857165 0.117851 1.183804 0.88816137E+01 0.89746708E+02 1.852386 1.743975 -1.312148 2.250281 0.993578 3.773175 10.812830 0.472019 1.284162 -0.706382 -0.021714 -0.013846 -0.019175 0.032107 0.011082 -0.004072 -0.001145 0.023056 0.020370 -0.019394 0.004590 0.014804 1.893162 1.976239 0.327147 0.478619 1.612796 0.183047 2.090453 0.000665 5 H 5.205697 8.652565 13.278974 0.117528 1.321717 0.10068585E+02 0.10322386E+03 1.885359 1.776394 -1.213692 2.291469 0.996554 3.536100 9.659233 0.508339 1.175280 -0.734503 0.027341 0.017722 -0.011461 0.034539 0.017701 0.003523 -0.000297 0.021820 0.017256 -0.023803 0.005211 0.018592 1.917250 2.037697 0.362228 -0.384745 1.593568 -0.216771 2.120485 0.000496 6 H 6.618029 9.781772 2.251873 0.080136 1.677977 0.13228456E+02 0.14617743E+03 2.265912 2.073830 -1.473252 2.162860 0.993619 4.040288 11.712847 0.454639 1.219182 -0.722915 0.035348 0.021535 0.028126 0.050043 0.018487 -0.000854 0.001474 0.021100 0.002204 -0.021782 0.000864 0.020918 2.368272 2.380680 0.336179 0.694045 1.943138 0.354684 2.780998 0.001041 7 H 3.497385 6.918958 10.941672 0.126665 0.937360 0.72737640E+01 0.69674396E+02 1.585657 1.578264 -0.670061 2.561422 0.999604 3.351019 9.242874 0.497921 1.284196 -0.708869 0.010529 -0.024326 -0.011064 0.028723 -0.000910 -0.004447 0.002829 -0.009453 -0.021550 -0.009780 0.000659 0.009122 1.581607 1.379522 0.094835 -0.042472 1.812108 0.195591 1.553190 0.000729 8 H 2.808282 8.307580 10.981717 0.117930 0.949439 0.71863438E+01 0.69239127E+02 1.648126 1.604852 -0.916019 2.442503 0.997256 3.559748 10.135968 0.473009 1.343982 -0.694678 -0.012051 0.022578 -0.008495 0.026966 -0.004753 -0.003154 -0.005844 -0.007366 -0.023203 -0.011539 0.000744 0.010795 1.671552 1.916896 -0.262524 0.253188 1.467390 -0.224391 1.630369 0.000663 9 H 6.049970 7.001084 6.658175 0.087107 1.102944 0.81053978E+01 0.80882033E+02 1.840999 1.720277 -1.201630 2.291531 0.993597 3.954084 11.646332 0.448306 1.369159 -0.688019 0.031423 -0.030159 -0.023886 0.049674 -0.021204 -0.005229 0.001751 -0.005800 0.013793 -0.023978 0.003440 0.020538 1.923497 1.874377 -0.413534 -0.329397 1.984320 0.424743 1.911794 0.000538 10 H 5.900108 6.772605 8.974120 0.114239 1.179863 0.92764351E+01 0.95557014E+02 1.902961 1.824337 -1.472122 2.165162 0.991878 4.056058 12.060893 0.441941 1.345428 -0.692384 0.016432 -0.031108 0.013804 0.037793 -0.018950 -0.008868 -0.005834 -0.012187 0.030330 -0.027918 0.012940 0.014977 1.926142 1.859168 -0.394185 0.202803 2.138606 -0.270783 1.780651 0.000251 11 H 3.649752 10.166790 9.030183 0.117457 1.199556 0.91919715E+01 0.92759360E+02 1.818323 1.739029 -0.975695 2.405379 0.998198 3.502293 9.710200 0.491950 1.233776 -0.720597 -0.016692 0.021050 0.017355 0.031983 -0.014506 -0.003567 -0.001451 -0.012662 0.036542 -0.022332 0.009559 0.012773 1.833817 1.876204 -0.334693 -0.240596 1.928771 0.230404 1.696475 0.000369 12 H 3.723276 10.173508 6.691546 0.080346 1.462154 0.11418279E+02 0.12218559E+03 2.102184 1.954306 -1.219915 2.271214 0.995442 3.945096 11.427401 0.456321 1.254342 -0.714455 -0.025224 0.034769 -0.024112 0.049259 -0.018345 0.001912 -0.000887 -0.015071 -0.000850 -0.019752 -0.000381 0.020133 2.176292 1.942300 -0.363404 0.271961 2.389594 -0.579396 2.196981 0.000479 13 H 5.522455 7.921451 11.097848 0.100649 1.135330 0.89415891E+01 0.90105113E+02 1.783648 1.731057 -1.008032 2.382028 0.996447 3.722050 10.498771 0.483651 1.256722 -0.713358 0.013130 -0.021355 0.010411 0.027144 -0.004404 0.002603 -0.003305 -0.003264 -0.015565 -0.006483 -0.002090 0.008573 1.798523 2.140170 -0.305297 0.063492 1.531207 -0.111694 1.724193 0.000060 14 H 4.829794 9.308474 11.127215 0.102729 1.219208 0.99422875E+01 0.10192215E+03 1.826266 1.795355 -0.733525 2.512144 0.999113 3.502595 9.664384 0.491449 1.215754 -0.726066 -0.006575 0.023246 0.011154 0.026608 0.002054 -0.001429 0.002159 -0.005064 -0.013341 -0.005602 -0.000135 0.005738 1.820609 1.535587 0.128314 -0.033384 2.091257 0.173038 1.834982 0.000009 15 H -2.065732 11.046418 5.269943 0.086268 1.371390 0.10543120E+02 0.11083570E+03 2.030257 1.890569 -1.191759 2.293444 0.995231 3.875845 11.207327 0.458298 1.271298 -0.710507 0.039508 -0.018927 0.019935 0.048130 0.002370 0.017621 -0.001289 0.010447 -0.038798 -0.022330 0.001340 0.020990 2.096713 2.292190 -0.514352 0.410491 2.169867 -0.217459 1.828081 0.000933 16 H -0.577572 -0.047928 5.334015 0.117852 1.183812 0.88816976E+01 0.89747887E+02 1.852404 1.743991 -1.312166 2.250273 0.993578 3.773206 10.812986 0.472013 1.284173 -0.706380 0.021714 0.017677 0.015713 0.032108 -0.005171 0.010615 0.001061 0.001334 -0.044793 -0.019394 0.004590 0.014804 1.893182 1.976259 0.443125 0.373835 2.048803 0.227325 1.654484 0.000665 17 H 4.499055 -0.275353 3.398499 0.117528 1.321743 0.10068850E+02 0.10322751E+03 1.885404 1.776434 -1.213699 2.291467 0.996554 3.536144 9.659477 0.508325 1.175302 -0.734498 -0.027342 0.013193 -0.016473 0.034540 0.001717 0.017968 0.001674 0.002422 -0.040941 -0.023804 0.005211 0.018593 1.917298 2.037748 -0.419389 0.321514 2.158745 -0.159389 1.555402 0.000496 18 H 3.086723 10.809411 3.389155 0.080139 1.677967 0.13228374E+02 0.14617648E+03 2.265915 2.073834 -1.473260 2.162859 0.993619 4.040284 11.712883 0.454635 1.219193 -0.722912 -0.035348 -0.025808 -0.024267 0.050044 -0.002717 0.018308 0.002616 0.009864 -0.031508 -0.021784 0.000864 0.020920 2.368276 2.380682 0.656530 0.404578 2.701152 0.431660 2.022994 0.001042 19 H 6.207367 1.874841 5.359377 0.126663 0.937367 0.72738353E+01 0.69675267E+02 1.585666 1.578273 -0.670072 2.561416 0.999604 3.351038 9.242946 0.497919 1.284198 -0.708869 -0.010528 0.008548 0.025320 0.028723 -0.004332 -0.001354 0.001212 0.006460 0.026187 -0.009781 0.000659 0.009122 1.581616 1.379529 -0.051837 0.090060 1.516524 0.165575 1.848795 0.000730 20 H 6.896470 1.975295 3.973815 0.117926 0.949446 0.71864094E+01 0.69239916E+02 1.648134 1.604859 -0.916021 2.442500 0.997256 3.559769 10.136039 0.473008 1.343981 -0.694678 0.012052 0.010731 -0.021605 0.026966 -0.002658 -0.005047 -0.007261 0.006590 0.018660 -0.011540 0.000745 0.010795 1.671560 1.916906 0.278418 -0.235602 1.673824 -0.203430 1.423950 0.000664 21 H 3.654782 6.144718 5.710440 0.087111 1.102938 0.81053605E+01 0.80881641E+02 1.840999 1.720278 -1.201660 2.291519 0.993597 3.954087 11.646374 0.448303 1.369167 -0.688018 -0.031422 0.020718 0.032420 0.049675 -0.003060 -0.021625 0.002116 -0.009406 0.002984 -0.023979 0.003441 0.020539 1.923496 1.874376 -0.285929 -0.444694 1.827149 0.408778 2.068963 0.000538 22 H 3.804644 3.817539 5.703765 0.114241 1.179863 0.92764403E+01 0.95557143E+02 1.902966 1.824341 -1.472148 2.165152 0.991878 4.056070 12.060959 0.441939 1.345433 -0.692383 -0.016433 -0.016876 0.029555 0.037793 -0.006909 -0.019750 -0.004803 -0.022339 -0.000125 -0.027919 0.012940 0.014978 1.926147 1.859173 0.241591 -0.371679 1.838746 -0.301235 2.080521 0.000251 23 H 6.055000 4.104683 2.321284 0.117458 1.199563 0.91920608E+01 0.92760619E+02 1.818341 1.739045 -0.975713 2.405371 0.998198 3.502321 9.710342 0.491943 1.233787 -0.720594 0.016692 -0.015139 -0.022697 0.031984 -0.002083 -0.014793 -0.000222 -0.024773 0.000209 -0.022333 0.009560 0.012773 1.833835 1.876223 -0.205553 -0.357292 1.652545 0.202353 1.972737 0.000369 24 H 5.981476 6.432032 2.550877 0.080349 1.462151 0.11418244E+02 0.12218515E+03 2.102182 1.954305 -1.219937 2.271205 0.995441 3.945090 11.427389 0.456321 1.254344 -0.714455 0.025225 0.027502 -0.032155 0.049260 0.003756 -0.018059 -0.001669 -0.007370 0.022252 -0.019753 -0.000381 0.020134 2.176290 1.942299 0.307284 -0.334067 2.315421 -0.586926 2.271150 0.000480 25 H 4.182297 1.820747 4.346234 0.100650 1.135327 0.89415670E+01 0.90104917E+02 1.783652 1.731060 -1.008047 2.382022 0.996446 3.722056 10.498821 0.483648 1.256730 -0.713356 -0.013130 -0.012516 0.020194 0.027145 0.003035 -0.004119 -0.004183 0.005390 0.010397 -0.006483 -0.002090 0.008573 1.798528 2.140175 0.094012 -0.297321 1.744683 -0.090016 1.510726 0.000060 26 H 4.874958 1.931664 2.963342 0.102729 1.219218 0.99424090E+01 0.10192389E+03 1.826291 1.795378 -0.733531 2.512143 0.999113 3.502617 9.664527 0.491439 1.215771 -0.726062 0.006575 -0.008748 -0.024254 0.026608 -0.001628 0.001899 0.001189 0.004479 0.015286 -0.005602 -0.000135 0.005737 1.820635 1.535606 -0.046179 0.124288 1.802841 0.143749 2.123456 0.000009 27 H 2.249268 4.126941 11.522327 0.086267 1.371367 0.10542866E+02 0.11083204E+03 2.030212 1.890529 -1.191706 2.293468 0.995232 3.875766 11.206937 0.458311 1.271274 -0.710512 0.039507 0.021744 -0.016815 0.048129 0.017289 0.004138 -0.002687 0.024217 0.002514 -0.022327 0.001339 0.020988 2.096664 2.292138 0.460343 -0.470234 1.875243 -0.247368 2.122612 0.000931 28 H 3.737428 5.311564 0.491221 0.117849 1.183822 0.88817730E+01 0.89748595E+02 1.852391 1.743980 -1.312172 2.250265 0.993578 3.773200 10.812869 0.472023 1.284147 -0.706385 0.021714 0.013846 0.019174 0.032106 0.011082 -0.004072 -0.001145 0.023056 0.020370 -0.019394 0.004590 0.014804 1.893168 1.976246 0.327149 0.478620 1.612800 0.183047 2.090458 0.000665 29 H 0.184055 3.408929 0.069412 0.117526 1.321710 0.10068489E+02 0.10322238E+03 1.885331 1.776369 -1.213691 2.291468 0.996554 3.536080 9.659078 0.508350 1.175258 -0.734508 -0.027341 -0.017722 0.011461 0.034539 0.017701 0.003523 -0.000296 0.021819 0.017256 -0.023802 0.005211 0.018591 1.917222 2.037668 0.362222 -0.384736 1.593549 -0.216767 2.120449 0.000496 30 H -1.228277 2.279722 11.096513 0.080139 1.677892 0.13227607E+02 0.14616518E+03 2.265807 2.073742 -1.473190 2.162891 0.993620 4.040140 11.712168 0.454657 1.219157 -0.722921 -0.035348 -0.021535 -0.028127 0.050044 0.018489 -0.000853 0.001474 0.021099 0.002203 -0.021783 0.000863 0.020920 2.368157 2.380566 0.336156 0.693997 1.943056 0.354659 2.780851 0.001041 31 H 1.892367 5.142536 2.406714 0.126665 0.937362 0.72737911E+01 0.69674742E+02 1.585661 1.578268 -0.670066 2.561419 0.999604 3.351030 9.242919 0.497920 1.284198 -0.708869 -0.010529 0.024326 0.011063 0.028723 -0.000910 -0.004447 0.002829 -0.009453 -0.021552 -0.009781 0.000659 0.009122 1.581611 1.379525 0.094836 -0.042473 1.812114 0.195590 1.553193 0.000729 32 H 2.581470 3.753914 2.366669 0.117929 0.949443 0.71863885E+01 0.69239659E+02 1.648130 1.604856 -0.916017 2.442502 0.997256 3.559760 10.136007 0.473009 1.343980 -0.694678 0.012051 -0.022578 0.008494 0.026965 -0.004752 -0.003154 -0.005844 -0.007366 -0.023205 -0.011539 0.000744 0.010795 1.671556 1.916902 -0.262525 0.253188 1.467394 -0.224391 1.630372 0.000663 33 H -0.660218 5.060410 6.690211 0.087112 1.102937 0.81053434E+01 0.80881401E+02 1.840995 1.720274 -1.201651 2.291523 0.993597 3.954079 11.646333 0.448305 1.369164 -0.688018 -0.031423 0.030161 0.023886 0.049675 -0.021206 -0.005229 0.001749 -0.005803 0.013796 -0.023980 0.003441 0.020539 1.923491 1.874371 -0.413529 -0.329393 1.984313 0.424738 1.911789 0.000538 34 H -0.510356 5.288889 4.374266 0.114241 1.179854 0.92763542E+01 0.95556035E+02 1.902957 1.824334 -1.472136 2.165158 0.991878 4.056054 12.060898 0.441940 1.345434 -0.692383 -0.016433 0.031109 -0.013805 0.037793 -0.018951 -0.008869 -0.005834 -0.012187 0.030329 -0.027918 0.012940 0.014978 1.926138 1.859164 -0.394183 0.202802 2.138603 -0.270782 1.780648 0.000250 35 H 1.740000 1.894704 4.318203 0.117457 1.199573 0.91921708E+01 0.92762126E+02 1.818361 1.739063 -0.975724 2.405365 0.998197 3.502351 9.710487 0.491937 1.233797 -0.720592 0.016693 -0.021050 -0.017356 0.031984 -0.014507 -0.003567 -0.001452 -0.012659 0.036546 -0.022333 0.009559 0.012774 1.833856 1.876244 -0.334703 -0.240603 1.928814 0.230411 1.696509 0.000369 36 H 1.666476 1.887986 6.656840 0.080348 1.462169 0.11418409E+02 0.12218724E+03 2.102191 1.954312 -1.219939 2.271201 0.995442 3.945101 11.427402 0.456323 1.254335 -0.714457 0.025225 -0.034768 0.024112 0.049260 -0.018346 0.001913 -0.000886 -0.015070 -0.000847 -0.019754 -0.000380 0.020133 2.176299 1.942306 -0.363405 0.271962 2.389604 -0.579396 2.196987 0.000479 37 H -0.132703 4.140043 2.250538 0.100650 1.135336 0.89416519E+01 0.90105913E+02 1.783654 1.731063 -1.008061 2.382015 0.996446 3.722063 10.498821 0.483650 1.256722 -0.713358 -0.013130 0.021356 -0.010412 0.027145 -0.004405 0.002604 -0.003304 -0.003264 -0.015565 -0.006483 -0.002091 0.008573 1.798530 2.140179 -0.305299 0.063493 1.531213 -0.111695 1.724198 0.000060 38 H 0.559958 2.753020 2.221171 0.102728 1.219224 0.99424747E+01 0.10192469E+03 1.826294 1.795381 -0.733536 2.512139 0.999113 3.502623 9.664535 0.491440 1.215767 -0.726063 0.006575 -0.023246 -0.011154 0.026609 0.002054 -0.001428 0.002158 -0.005064 -0.013341 -0.005602 -0.000135 0.005737 1.820637 1.535609 0.128318 -0.033385 2.091292 0.173042 1.835011 0.000009 39 H -1.174516 1.015076 8.078443 0.086263 1.371366 0.10542827E+02 0.11083131E+03 2.030195 1.890513 -1.191685 2.293475 0.995232 3.875742 11.206779 0.458318 1.271258 -0.710516 -0.039507 0.018924 -0.019932 0.048128 0.002371 0.017617 -0.001289 0.010449 -0.038791 -0.022325 0.001338 0.020987 2.096646 2.292119 -0.514333 0.410476 2.169794 -0.217452 1.828026 0.000930 40 H 5.967324 12.109422 8.014371 0.117849 1.183814 0.88816954E+01 0.89747515E+02 1.852375 1.743967 -1.312156 2.250272 0.993579 3.773171 10.812729 0.472028 1.284138 -0.706387 -0.021714 -0.017677 -0.015711 0.032106 -0.005171 0.010613 0.001061 0.001335 -0.044796 -0.019394 0.004590 0.014804 1.893150 1.976228 0.443111 0.373826 2.048762 0.227318 1.654461 0.000665 41 H 0.890697 12.336847 9.949887 0.117525 1.321706 0.10068445E+02 0.10322173E+03 1.885321 1.776360 -1.213686 2.291468 0.996554 3.536071 9.659019 0.508354 1.175251 -0.734510 0.027340 -0.013192 0.016472 0.034538 0.001717 0.017965 0.001674 0.002423 -0.040938 -0.023801 0.005210 0.018590 1.917211 2.037658 -0.419360 0.321496 2.158632 -0.159380 1.555343 0.000495 42 H 2.303029 1.252083 9.959231 0.080136 1.677896 0.13227633E+02 0.14616542E+03 2.265802 2.073738 -1.473175 2.162895 0.993620 4.040140 11.712133 0.454660 1.219149 -0.722923 0.035348 0.025806 0.024267 0.050043 -0.002717 0.018306 0.002615 0.009862 -0.031502 -0.021781 0.000863 0.020918 2.368153 2.380562 0.656483 0.404552 2.700996 0.431629 2.022900 0.001040 43 H -0.817615 10.186653 7.989009 0.126666 0.937359 0.72737609E+01 0.69674386E+02 1.585659 1.578266 -0.670061 2.561422 0.999604 3.351023 9.242898 0.497920 1.284199 -0.708869 0.010529 -0.008550 -0.025319 0.028723 -0.004332 -0.001354 0.001214 0.006459 0.026187 -0.009781 0.000659 0.009122 1.581608 1.379523 -0.051836 0.090060 1.516512 0.165571 1.848788 0.000728 44 H -1.506718 10.086199 9.374571 0.117931 0.949437 0.71863266E+01 0.69238916E+02 1.648124 1.604850 -0.916015 2.442506 0.997256 3.559742 10.135946 0.473009 1.343981 -0.694678 -0.012051 -0.010732 0.021605 0.026966 -0.002657 -0.005047 -0.007262 0.006588 0.018658 -0.011539 0.000743 0.010795 1.671548 1.916893 0.278413 -0.235600 1.673808 -0.203427 1.423943 0.000663 45 H 1.734970 5.916776 7.637946 0.087106 1.102950 0.81054493E+01 0.80882650E+02 1.841003 1.720280 -1.201628 2.291530 0.993597 3.954093 11.646354 0.448307 1.369155 -0.688020 0.031423 -0.020716 -0.032418 0.049674 -0.003059 -0.021624 0.002116 -0.009405 0.002982 -0.023978 0.003440 0.020538 1.923501 1.874380 -0.285932 -0.444699 1.827151 0.408784 2.068972 0.000538 46 H 1.585108 8.243955 7.644621 0.114239 1.179858 0.92763936E+01 0.95556496E+02 1.902958 1.824334 -1.472117 2.165164 0.991878 4.056055 12.060885 0.441941 1.345430 -0.692384 0.016432 0.016877 -0.029554 0.037793 -0.006908 -0.019749 -0.004804 -0.022338 -0.000125 -0.027917 0.012940 0.014977 1.926138 1.859164 0.241589 -0.371677 1.838736 -0.301234 2.080515 0.000251 47 H -0.665248 7.956811 11.027102 0.117455 1.199575 0.91921714E+01 0.92762001E+02 1.818351 1.739055 -0.975711 2.405369 0.998198 3.502339 9.710401 0.491943 1.233785 -0.720594 -0.016692 0.015139 0.022695 0.031983 -0.002084 -0.014791 -0.000222 -0.024771 0.000207 -0.022331 0.009558 0.012773 1.833846 1.876234 -0.205555 -0.357298 1.652552 0.202356 1.972752 0.000369 48 H -0.591724 5.629462 10.797509 0.080342 1.462180 0.11418508E+02 0.12218848E+03 2.102195 1.954316 -1.219916 2.271208 0.995442 3.945117 11.427431 0.456324 1.254329 -0.714458 -0.025224 -0.027500 0.032154 0.049258 0.003756 -0.018058 -0.001668 -0.007370 0.022251 -0.019753 -0.000380 0.020133 2.176303 1.942310 0.307288 -0.334072 2.315433 -0.586932 2.271167 0.000479 49 H 1.207455 10.240747 9.002152 0.100648 1.135343 0.89417137E+01 0.90106648E+02 1.783658 1.731066 -1.008053 2.382016 0.996447 3.722069 10.498828 0.483651 1.256718 -0.713359 0.013130 0.012515 -0.020194 0.027144 0.003035 -0.004119 -0.004183 0.005391 0.010396 -0.006483 -0.002090 0.008573 1.798533 2.140183 0.094014 -0.297323 1.744684 -0.090018 1.510732 0.000060 50 H 0.514794 10.129830 10.385044 0.102727 1.219234 0.99425776E+01 0.10192602E+03 1.826304 1.795391 -0.733541 2.512136 0.999113 3.502638 9.664593 0.491439 1.215767 -0.726063 -0.006576 0.008748 0.024254 0.026608 -0.001629 0.001899 0.001189 0.004479 0.015286 -0.005602 -0.000135 0.005737 1.820647 1.535616 -0.046179 0.124290 1.802848 0.143750 2.123477 0.000008 51 C 3.907800 8.362294 1.432282 0.055233 30.353188 0.37198552E+03 0.84670719E+04 8.595582 6.514563 0.056311 2.011606 0.999710 27.713117 80.111917 0.628960 0.427835 -1.050035 0.048557 0.029499 0.015641 0.058929 0.009622 -0.013541 0.000548 0.007798 -0.086913 -0.032784 0.005678 0.027107 10.094563 8.397098 2.294146 0.215470 6.007042 -0.420833 15.879549 0.008658 52 C 3.966695 8.468508 0.056063 -0.227741 36.780778 0.47672821E+03 0.11486618E+05 9.600111 7.269561 0.091009 1.986563 0.999429 30.939730 90.495501 0.611516 0.415697 -1.063042 0.004552 -0.003897 0.008150 0.010116 0.006448 0.017929 0.013100 0.015386 0.016236 -0.018620 -0.009551 0.028171 11.268006 9.216098 2.733699 -0.705823 6.475019 -1.241344 18.112901 0.001571 53 C 3.431154 7.719088 12.813116 0.165978 32.760382 0.38038603E+03 0.86098456E+04 9.085489 6.574630 0.003261 2.025145 0.999293 25.272056 70.235336 0.635018 0.426137 -1.062909 0.007045 0.002347 -0.027407 0.028395 0.000579 -0.009447 -0.008550 -0.008317 0.111740 -0.024294 -0.015742 0.040036 11.433087 8.405292 2.270524 -1.596015 5.692895 -1.695881 20.201075 0.021816 54 C 6.064123 9.548859 0.304343 -0.242023 37.628457 0.47901487E+03 0.11528298E+05 9.683060 7.234212 0.165737 2.004611 0.999883 31.076744 90.145955 0.621191 0.409699 -1.069432 -0.004087 -0.005074 0.005246 0.008365 0.030991 -0.017004 -0.007078 0.034896 0.014560 -0.038151 -0.003949 0.042100 11.463536 8.503190 2.053273 -0.282484 5.871667 -0.783399 20.015752 0.004811 55 C 5.924760 9.410593 1.665879 0.080977 29.686358 0.35428753E+03 0.79680588E+04 8.461468 6.338985 0.059848 2.017235 0.999770 27.254253 78.362554 0.640316 0.425319 -1.051385 -0.050173 -0.024674 0.003962 0.056052 -0.000055 0.019162 0.014308 -0.000285 -0.095017 -0.041639 0.015928 0.025711 9.944941 7.935357 2.053952 -0.018169 5.784249 -0.516172 16.115217 0.005768 56 C 3.535056 7.811752 11.306083 -0.242982 30.156018 0.41180382E+03 0.96303947E+04 8.689495 6.820729 -0.173006 1.936253 0.997755 29.856428 87.948217 0.618230 0.423645 -1.050912 0.080035 0.039364 0.018513 0.091092 0.006533 -0.023318 -0.012110 -0.006415 -0.060270 -0.034699 0.005390 0.029309 10.714000 8.791221 1.304406 -3.103274 6.387281 -2.231503 16.963498 0.000007 57 C 5.500602 7.634926 7.154735 0.064653 27.796000 0.37558030E+03 0.85687339E+04 8.139944 6.585099 0.076609 2.025930 0.999747 27.373946 79.200839 0.620068 0.432965 -1.047000 -0.027198 0.045592 -0.006554 0.053492 0.000395 -0.007388 0.007388 0.023177 -0.100180 -0.035605 0.006437 0.029168 9.074442 6.707557 -2.574293 -0.492383 8.087794 0.023981 12.427977 0.001136 58 C 5.441059 7.539988 8.525614 -0.198398 33.433019 0.49270084E+03 0.11964187E+05 8.996691 7.393903 0.117052 2.002463 0.999316 30.584980 89.671826 0.606193 0.416098 -1.063274 -0.009362 -0.000927 -0.016003 0.018563 -0.007986 0.002272 -0.024483 0.018641 -0.033180 -0.032441 0.008629 0.023813 9.909941 7.390126 -2.748178 -1.259294 8.608039 0.581229 13.731656 0.001630 59 C 4.771757 8.488354 9.254436 0.165853 30.100377 0.38345890E+03 0.87337664E+04 8.653932 6.674589 -0.156761 1.976661 0.999455 25.558968 72.246928 0.617251 0.435674 -1.052579 -0.015900 -0.004952 0.028613 0.033106 0.018087 -0.012818 -0.005646 0.016881 0.095450 -0.035939 -0.001654 0.037593 10.212814 6.788384 -1.968114 -1.625949 7.596370 -0.992459 16.253688 0.001553 60 C 4.148745 9.475754 8.568329 -0.228602 32.291094 0.47336613E+03 0.11363438E+05 8.727460 7.212391 0.237235 2.040322 0.999584 30.478803 88.421723 0.619157 0.412090 -1.067424 -0.003033 -0.007700 -0.010566 0.013421 -0.009349 -0.021310 0.017817 -0.000425 0.025724 -0.021348 -0.013249 0.034597 9.460505 7.002878 -2.096955 -0.167077 8.351426 -1.403798 13.027210 0.002931 61 C 4.204313 9.479877 7.180097 0.070001 26.990275 0.36115029E+03 0.81446943E+04 7.886019 6.382649 0.171822 2.054711 0.999812 27.096464 77.493533 0.642058 0.423005 -1.054987 0.028880 -0.047093 -0.004258 0.055407 0.005473 0.015331 -0.012737 0.001251 -0.113278 -0.044589 0.019890 0.024699 8.666430 6.166633 -2.070146 -0.361429 7.977264 -0.565646 11.855392 -0.003141 62 C 4.733654 8.418092 10.765473 -0.228253 30.085277 0.41612831E+03 0.97443168E+04 8.558799 6.775413 -0.198732 1.918983 0.998864 30.032401 88.150102 0.632276 0.413690 -1.058552 -0.090334 -0.042708 -0.010873 0.100511 -0.013268 -0.012521 -0.006318 -0.031532 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-0.003143 101 C 0.418654 9.859896 9.462671 -0.228255 30.085275 0.41612953E+03 0.97443561E+04 8.558788 6.775416 -0.198734 1.918980 0.998864 30.032539 88.150657 0.632276 0.413690 -1.058552 -0.090335 -0.006502 -0.043589 0.100512 -0.011118 -0.014466 -0.009035 -0.004783 0.055163 -0.026914 0.002032 0.024882 10.238980 8.937413 -3.508216 0.913355 15.705490 -0.873825 6.074039 0.000171 102 C 6.000490 3.772290 8.712492 0.424625 38.504219 0.26724455E+03 0.55898439E+04 9.920712 5.691058 0.622673 2.233978 0.999588 23.409394 64.474950 0.644328 0.454473 -1.036233 -0.051901 0.037711 -0.036146 0.073637 0.052669 -0.052235 -0.004794 -0.120498 0.109408 -0.113433 0.034298 0.079136 13.829564 28.964408 -3.716870 3.137603 6.397767 -0.492139 6.126518 -0.006108 103 N 4.888724 8.804619 2.242529 -0.218525 40.406173 0.56127679E+03 0.13911074E+05 10.095537 7.842309 -0.387983 1.892133 0.998403 28.944914 82.407133 0.601424 0.410906 -1.079626 0.003138 0.014311 -0.123834 0.124697 0.009034 0.008238 0.005988 0.027357 -0.161156 -0.054834 0.010636 0.044198 11.977687 10.789251 2.926847 0.552026 8.015187 -0.348584 17.128622 0.055103 104 N 4.857857 8.572819 6.467293 -0.201573 36.150944 0.52831276E+03 0.12878062E+05 9.286260 7.566502 -0.196878 1.959365 0.998914 28.232752 79.323465 0.618324 0.406378 -1.084249 -0.004032 -0.009450 0.127028 0.127442 -0.006668 0.001735 0.007327 0.016226 -0.178121 -0.060087 0.019892 0.040196 10.473689 8.147095 -3.360177 -0.204181 10.406482 0.015496 12.867489 0.036845 105 N 2.787111 8.519805 4.412976 -0.538872 70.064608 0.75456092E+03 0.19923113E+05 13.757611 8.938142 0.190976 2.022272 0.997785 32.901976 93.360908 0.584267 0.397037 -1.100655 0.073428 -0.002572 0.002363 0.073511 -0.021167 0.017623 -0.018644 -0.137185 0.133917 -0.095667 0.026820 0.068846 18.614937 35.829549 4.856588 -4.343466 10.142182 -0.766367 9.873078 0.019098 106 N 4.816028 10.719984 4.362253 -0.218576 40.407924 0.56130354E+03 0.13911947E+05 10.095929 7.842566 -0.388089 1.892090 0.998403 28.945812 82.411156 0.601404 0.410913 -1.079618 -0.003138 0.124650 -0.001726 0.124701 0.007283 0.009826 -0.000859 0.094776 0.041086 -0.054830 0.010626 0.044204 11.978219 10.789627 0.253504 2.967739 17.106630 0.574588 8.038401 0.055115 107 N 4.846895 6.493418 4.166031 -0.201621 36.152285 0.52833564E+03 0.12878794E+05 9.286567 7.566721 -0.197007 1.959316 0.998914 28.233527 79.326891 0.618307 0.406384 -1.084242 0.004033 -0.127336 -0.003429 0.127446 0.002400 -0.006464 -0.000958 0.097812 0.066664 -0.060083 0.019888 0.040195 10.474067 8.147343 0.136344 -3.363703 12.839861 0.262571 10.434999 0.036851 108 N 6.917641 8.531867 4.426325 -0.538872 70.064493 0.75455974E+03 0.19923071E+05 13.757591 8.938131 0.190992 2.022277 0.997785 32.901956 93.360779 0.584268 0.397037 -1.100655 -0.073428 -0.002610 0.002325 0.073512 0.019671 -0.019277 -0.018426 -0.139313 0.127530 -0.095666 0.026822 0.068844 18.614910 35.829504 -4.811918 4.392884 10.029910 -0.777766 9.985316 0.019099 109 N 0.537376 7.866979 5.014989 -0.413281 61.318689 0.50275239E+03 0.11968183E+05 12.285024 7.084621 0.571760 2.196574 0.999308 28.440082 76.107488 0.687261 0.374378 -1.119271 -0.000001 0.053847 -0.048651 0.072570 0.000603 0.000665 -0.004104 0.182059 -0.183720 -0.064954 -0.056699 0.121654 17.333260 36.318536 -0.047470 -0.052536 7.918161 -0.763511 7.763083 -0.001866 110 N 0.501028 3.256875 11.105857 -0.218488 40.404430 0.56124821E+03 0.13910177E+05 10.095235 7.842094 -0.388031 1.892129 0.998403 28.944114 82.404073 0.601434 0.410904 -1.079628 -0.003138 -0.014310 0.123819 0.124682 0.009033 0.008239 0.005985 0.027360 -0.161134 -0.054827 0.010630 0.044196 11.977301 10.788915 2.926733 0.552020 8.014914 -0.348614 17.128074 0.055093 111 N 0.531895 3.488675 6.881093 -0.201611 36.151695 0.52832567E+03 0.12878502E+05 9.286491 7.566665 -0.197087 1.959296 0.998913 28.233312 79.326368 0.618307 0.406386 -1.084240 0.004035 0.009455 -0.127021 0.127437 -0.006678 0.001736 0.007328 0.016221 -0.178077 -0.060073 0.019880 0.040193 10.473965 8.147267 -3.360234 -0.204199 10.406672 0.015536 12.867956 0.036849 112 N 2.602641 3.541689 8.935410 -0.538910 70.064479 0.75456279E+03 0.19923197E+05 13.757634 8.938176 0.190837 2.022231 0.997785 32.902089 93.361660 0.584264 0.397039 -1.100652 -0.073436 0.002575 -0.002361 0.073519 -0.021165 0.017622 -0.018641 -0.137164 0.133898 -0.095653 0.026817 0.068836 18.614900 35.829506 4.856471 -4.343404 10.142095 -0.766341 9.873098 0.019089 113 N 0.573724 1.341510 8.986133 -0.218434 40.402542 0.56121943E+03 0.13909239E+05 10.094816 7.841820 -0.387917 1.892175 0.998403 28.943141 82.399737 0.601455 0.410896 -1.079637 0.003139 -0.124627 0.001730 0.124678 0.007286 0.009812 -0.000860 0.094768 0.041107 -0.054830 0.010640 0.044190 11.976733 10.788518 0.253501 2.967430 17.104111 0.574473 8.037571 0.055077 114 N 0.542857 5.568076 9.182355 -0.201546 36.149843 0.52829351E+03 0.12877479E+05 9.286082 7.566367 -0.196929 1.959358 0.998913 28.232256 79.321790 0.618329 0.406379 -1.084248 -0.004033 0.127322 0.003431 0.127432 0.002401 -0.006461 -0.000957 0.097803 0.066648 -0.060076 0.019885 0.040191 10.473466 8.146938 0.136335 -3.363552 12.838924 0.262586 10.434535 0.036841 115 N -1.527889 3.529627 8.922061 -0.538910 70.064618 0.75456465E+03 0.19923260E+05 13.757651 8.938186 0.190838 2.022230 0.997785 32.902141 93.361858 0.584263 0.397039 -1.100652 0.073435 0.002612 -0.002318 0.073518 0.019671 -0.019280 -0.018427 -0.139294 0.127506 -0.095654 0.026814 0.068839 18.614921 35.829547 -4.811813 4.392822 10.029870 -0.777734 9.985345 0.019089 116 N 4.852376 4.194515 8.333397 -0.413258 61.317299 0.50274309E+03 0.11967888E+05 12.284796 7.084516 0.571843 2.196601 0.999308 28.439857 76.106282 0.687273 0.374374 -1.119276 -0.000001 -0.053837 0.048653 0.072564 0.000602 0.000668 -0.004108 0.182052 -0.183727 -0.064957 -0.056694 0.121652 17.332890 36.317712 -0.047477 -0.052536 7.918008 -0.763490 7.762951 -0.001868 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.799745 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= 32736 The rms potential error without charges in kcal/mol is= 2.30510 The rms potential error with partial charges in kcal/mol is= 0.50248 The RRMSE value at monopole order= 0.21799 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51195 The RRMSE value at monopole order with cloud penetration is= 0.22210 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52804 The RRMSE value at dipole order= 0.22907 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52582 The RRMSE value at dipole order with cloud penetration= 0.22811 ****************************************************** 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.