328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.401700 0.000000 0.000000 }, { -6.450304 16.162077 0.000000 }, { -1.302063 -1.921586 26.915095 }] In -0.185113 12.119131 23.783255 1.377361 In 11.975464 5.281075 10.325707 1.377360 In -2.326131 8.959416 16.589388 1.377361 In 9.834446 2.121360 3.131840 1.377360 H -1.400537 12.407147 0.640579 0.103250 H -3.054564 11.126932 1.639129 0.114690 H 11.721614 8.079128 24.883005 0.122500 H -4.095445 9.431574 23.914062 0.120045 H 11.376389 5.063137 5.665627 0.129984 H 11.159339 5.780344 3.520494 0.117897 H 12.976851 9.212528 4.502895 0.102853 H 13.065792 8.557934 6.699167 0.102938 H 4.820966 0.607107 23.370377 0.122323 H 5.052423 2.854254 23.814476 0.117018 H 8.751230 3.885477 -0.024224 0.114681 H 7.294346 -0.247202 26.417166 0.115663 H 3.840078 10.479891 25.733522 0.107607 H 5.371306 8.882326 26.355261 0.109017 H 3.674186 6.269853 23.965201 0.104320 H 2.033134 7.813201 23.378452 0.125321 H 10.137904 7.077323 1.970185 0.124153 H 9.962617 7.547987 25.870789 0.116414 H -3.860515 9.167067 2.242027 0.116855 H 7.201458 7.715640 26.193770 0.115722 H 8.351723 3.922511 26.554433 0.122785 H 4.824839 4.783489 24.885697 0.111168 H 11.391421 2.337407 14.098127 0.103251 H 10.815504 0.326667 15.096677 0.114687 H 3.809776 14.842107 11.425458 0.122500 H 10.928804 0.653100 10.456514 0.120045 H -0.165467 11.481948 19.123175 0.129984 H 0.581103 11.546207 16.978042 0.117897 H 3.095094 14.506459 17.960443 0.102853 H 2.454164 14.346425 20.156715 0.102938 H -0.572100 5.663371 9.912829 0.122323 H 1.429175 6.711291 10.356929 0.117018 H -0.286166 8.607270 13.433324 0.114681 H -2.282362 7.643890 12.959618 0.115663 H 8.960975 8.411910 12.275975 0.107607 H 6.909632 9.241890 12.897714 0.109017 H 5.112334 6.697298 10.507653 0.104320 H 7.154031 5.745221 9.920904 0.125321 H 2.164308 11.078288 15.427732 0.124153 H 3.968480 13.011535 12.413242 0.116414 H 9.293993 -1.148337 15.699575 0.116855 H 5.147672 10.509213 12.736223 0.115722 H 1.198379 10.171536 13.096885 0.122785 H 3.305338 7.215031 11.428149 0.111168 H -1.742088 11.903084 12.816968 0.103251 H -1.166171 13.913824 11.818418 0.114687 H 5.839557 -0.601616 15.489637 0.122500 H -1.279471 13.587391 16.458581 0.120045 H 9.814800 2.758543 7.791920 0.129984 H 9.068230 2.694284 9.937053 0.117897 H 6.554239 -0.265968 8.954652 0.102853 H 7.195169 -0.105934 6.758380 0.102938 H 10.221433 8.577120 17.002266 0.122323 H 8.220158 7.529200 16.558166 0.117018 H 9.935499 5.633221 13.481771 0.114681 H 11.931695 6.596601 13.955477 0.115663 H 0.688358 5.828581 14.639120 0.107607 H 2.739701 4.998601 14.017381 0.109017 H 4.536999 7.543193 16.407442 0.104320 H 2.495302 8.495270 16.994191 0.125321 H 7.485025 3.162203 11.487363 0.124153 H 5.680853 1.228956 14.501853 0.116414 H 6.805644 -0.773249 11.215520 0.116855 H 4.501661 3.731278 14.178872 0.115722 H 8.450954 4.068955 13.818210 0.122785 H 6.343995 7.025460 15.486946 0.111168 H 11.049870 1.833344 26.274516 0.103250 H 12.703897 3.113559 25.275966 0.114690 H -2.072281 6.161363 2.032090 0.122500 H 13.744778 4.808917 3.001033 0.120045 H -1.727056 9.177354 21.249468 0.129984 H -1.510006 8.460147 23.394601 0.117897 H -3.327518 5.027963 22.412200 0.102853 H -3.416459 5.682557 20.215928 0.102938 H 4.828367 13.633384 3.544718 0.122323 H 4.596910 11.386237 3.100619 0.117018 H 2.200166 12.276600 0.024224 0.114681 H 2.354987 14.487693 0.497929 0.115663 H 5.809255 3.760600 1.181573 0.107607 H 4.278027 5.358165 0.559834 0.109017 H 5.975147 7.970638 2.949894 0.104320 H 7.616199 6.427290 3.536643 0.125321 H -0.488571 7.163168 24.944910 0.124153 H -0.313284 6.692504 1.044306 0.116414 H -3.891852 5.073424 24.673068 0.116856 H 2.447875 6.524851 0.721325 0.115722 H 1.297610 10.317980 0.360662 0.122785 H 4.824494 9.457002 2.029398 0.111168 H 3.956981 13.872868 23.846774 0.310177 H 2.553620 13.861439 24.255884 0.320143 H 3.736596 13.326763 26.153398 0.164667 H 11.119992 -1.596935 25.921928 0.155369 H 9.631725 -1.384402 26.363336 0.173920 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-2.668444 9.411120 11.115934 0.166675 H -3.235871 10.746361 10.523802 0.152710 C -3.217535 10.109813 25.637974 -0.031942 C -2.002858 11.934280 0.110352 -0.116128 C -2.967350 11.147781 0.713250 -0.161293 C -5.076539 8.553803 25.410541 -0.146115 C -4.137851 9.363856 24.839941 -0.085089 C -5.117447 8.452341 26.809050 0.085981 C 12.225962 6.712431 6.424633 -0.029243 C 11.675047 5.914800 5.440348 -0.076502 C 11.559451 6.334876 4.151923 -0.134780 C 12.032050 7.597330 3.764345 0.074448 C 12.622903 8.387130 4.745131 -0.163179 C 12.701510 7.989509 6.058588 -0.123598 C 6.018901 -0.053930 24.866856 -0.045038 C 5.359390 0.888084 24.075552 -0.103287 C 5.503323 2.230484 24.333937 -0.151779 C 6.329406 2.649385 25.375552 0.077836 C 6.942632 1.689911 26.160127 -0.137548 C 6.829750 0.371250 25.902011 -0.119762 C 2.780088 9.305400 24.479279 -0.020172 C 4.781761 7.425197 25.116359 0.086166 C 3.794522 9.626807 25.367477 -0.115695 C 4.740021 8.674892 25.706607 -0.148369 C 3.733220 7.132555 24.309714 -0.140113 C 2.722450 8.054915 23.954435 -0.102029 C 11.840330 8.074559 2.354533 0.095977 C 10.737215 7.689564 1.612214 -0.207397 C 10.504724 8.212431 0.323789 0.093953 C 10.118731 7.182570 26.710540 -0.216011 C 12.545745 9.461797 0.477205 0.082358 C 12.770640 8.935937 1.775858 -0.222014 C 5.816467 6.433895 25.479713 0.090668 C 7.018915 6.810885 26.082880 -0.215925 C 7.940215 5.881809 26.518636 0.103517 C 7.714204 4.543091 26.283398 -0.209276 C 6.563308 4.093743 25.654661 0.088740 C 5.617826 5.065715 25.281349 -0.212924 C -2.142715 10.924050 25.001970 0.549974 C 12.215171 6.321557 7.869974 0.588265 C 5.973217 -1.534343 24.479279 0.539343 C 1.690304 10.279623 24.185366 0.568498 C 11.233312 1.719874 12.180426 -0.031941 C 11.175503 1.602715 13.567899 -0.116133 C 10.802540 0.415396 14.170798 -0.161270 C 10.477224 -0.583470 11.952994 -0.146118 C 10.881628 0.588613 11.382394 -0.085089 C 10.398153 -0.659072 13.351502 0.085969 C 1.051426 12.882346 19.882181 -0.029243 C 0.514823 12.075018 18.897896 -0.076502 C 0.947823 12.123367 17.609470 -0.134780 C 1.945166 13.030255 17.221893 0.074448 C 2.459692 13.871773 18.202679 -0.163179 C 2.061259 13.797394 19.516135 -0.123598 C -1.630088 6.530942 11.409309 -0.045038 C -0.510717 6.267589 10.618005 -0.103287 C 0.682704 6.898857 10.876390 -0.151779 C 0.765560 7.821369 11.918004 0.077836 C -0.352871 8.035261 12.702579 -0.137548 C -1.535753 7.441632 12.444463 -0.119762 C 8.263058 6.992080 11.021731 -0.020172 C 5.774830 8.154226 11.658812 0.086166 C 8.185548 8.053386 11.909930 -0.115695 C 6.950974 8.578685 12.249060 -0.148369 C 5.891698 7.071905 10.852166 -0.140113 C 7.123017 6.475030 10.496887 -0.102029 C 2.459465 13.029086 15.812080 0.095977 C 2.510788 11.861847 15.069762 -0.207397 C 3.082586 11.839729 13.781336 0.093953 C 3.571228 13.021078 13.252993 -0.216011 C 3.486405 14.198459 13.934752 0.082355 C 2.914643 14.212413 15.233405 -0.222013 C 4.470609 8.747777 12.022165 0.090668 C 4.375031 10.004307 12.625333 -0.215925 C 3.170640 10.515596 13.061088 0.103517 C 2.011061 9.809461 12.825850 -0.209276 C 2.020327 8.573989 12.197114 0.088740 C 3.273523 8.056141 11.823801 -0.212924 C 11.591141 3.019943 11.544423 0.549974 C 0.692396 12.727439 21.327521 0.588265 C -2.988109 5.939767 11.021731 0.539343 C 9.571832 6.341044 10.727819 0.568498 C -1.583979 12.520617 14.734669 -0.031941 C -1.526170 12.637776 13.347196 -0.116133 C -1.153207 13.825095 12.744297 -0.161270 C -0.827891 14.823961 14.962101 -0.146118 C -1.232295 13.651878 15.532701 -0.085089 C -0.748820 14.899563 13.563593 0.085969 C 8.597907 1.358145 7.032914 -0.029243 C 9.134510 2.165473 8.017199 -0.076502 C 8.701510 2.117124 9.305625 -0.134780 C 7.704167 1.210236 9.693202 0.074448 C 7.189641 0.368718 8.712416 -0.163179 C 7.588074 0.443097 7.398960 -0.123598 C 11.279421 7.709549 15.505786 -0.045038 C 10.160050 7.972902 16.297090 -0.103287 C 8.966629 7.341634 16.038705 -0.151779 C 8.883773 6.419122 14.997091 0.077836 C 10.002204 6.205230 14.212516 -0.137548 C 11.185086 6.798859 14.470632 -0.119762 C 1.386275 7.248411 15.893364 -0.020172 C 3.874503 6.086265 15.256283 0.086166 C 1.463785 6.187105 15.005165 -0.115695 C 2.698359 5.661806 14.666035 -0.148369 C 3.757635 7.168586 16.062929 -0.140113 C 2.526316 7.765461 16.418208 -0.102029 C 7.189868 1.211405 11.103015 0.095977 C 7.138545 2.378644 11.845333 -0.207397 C 6.566747 2.400762 13.133759 0.093953 C 6.078105 1.219413 13.662102 -0.216011 C 6.162928 0.042032 12.980343 0.082355 C 6.734690 0.028078 11.681690 -0.222013 C 5.178724 5.492714 14.892930 0.090668 C 5.274302 4.236184 14.289762 -0.215925 C 6.478693 3.724895 13.854007 0.103517 C 7.638272 4.431030 14.089245 -0.209276 C 7.629006 5.666502 14.717981 0.088740 C 6.375810 6.184350 15.091294 -0.212924 C -1.941808 11.220548 15.370672 0.549974 C 8.956937 1.513052 5.587574 0.588265 C 12.637442 8.300724 15.893364 0.539343 C 0.077501 7.899447 16.187276 0.568498 C 12.866868 4.130678 1.277121 -0.031942 C 11.652191 2.306211 26.804743 -0.116128 C 12.616683 3.092710 26.201845 -0.161293 C 14.725872 5.686688 1.504554 -0.146115 C 13.787184 4.876635 2.075154 -0.085089 C 14.766780 5.788150 0.106045 0.085981 C -2.576629 7.528060 20.490462 -0.029243 C -2.025714 8.325691 21.474747 -0.076502 C -1.910118 7.905615 22.763172 -0.134780 C -2.382717 6.643161 23.150750 0.074448 C -2.973570 5.853361 22.169964 -0.163179 C -3.052177 6.250982 20.856507 -0.123598 C 3.630432 14.294421 2.048239 -0.045038 C 4.289943 13.352407 2.839543 -0.103287 C 4.146010 12.010007 2.581158 -0.151779 C 3.319927 11.591106 1.539543 0.077836 C 2.706701 12.550580 0.754968 -0.137548 C 2.819583 13.869241 1.013084 -0.119762 C 6.869245 4.935091 2.435816 -0.020172 C 4.867572 6.815294 1.798736 0.086166 C 5.854811 4.613684 1.547618 -0.115695 C 4.909312 5.565599 1.208488 -0.148369 C 5.916113 7.107936 2.605381 -0.140113 C 6.926883 6.185576 2.960660 -0.102029 C -2.190997 6.165932 24.560562 0.095977 C -1.087882 6.550927 25.302881 -0.207397 C -0.855391 6.028060 26.591306 0.093953 C -0.469398 7.057921 0.204555 -0.216011 C -2.896412 4.778694 26.437890 0.082358 C -3.121307 5.304554 25.139237 -0.222014 C 3.832866 7.806596 1.435382 0.090668 C 2.630418 7.429606 0.832215 -0.215925 C 1.709118 8.358682 0.396459 0.103517 C 1.935129 9.697400 0.631697 -0.209276 C 3.086025 10.146748 1.260434 0.088740 C 4.031507 9.174776 1.633746 -0.212924 C 11.792048 3.316441 1.913125 0.549974 C -2.565838 7.918934 19.045121 0.588265 C 3.676116 15.774834 2.435816 0.539343 C 7.959029 3.960868 2.729729 0.568498 C 3.773135 14.233312 25.838491 -0.285256 C 9.663047 -0.398235 23.959818 -0.284007 C -2.822499 4.499471 14.534151 -0.285256 C 12.949978 4.452620 16.412825 -0.284006 C 5.876198 0.007179 1.076604 -0.285256 C -0.013714 14.638726 2.955277 -0.284007 C 12.471832 9.741020 12.380944 -0.285256 C -3.300645 9.787871 10.502270 -0.284006 O -2.195539 11.175327 23.777872 -0.513474 O -1.177297 11.353914 25.711183 -0.585276 O 11.857148 5.157313 8.154197 -0.531784 O 12.589309 7.094569 8.746329 -0.620705 O -1.317311 14.208510 23.652716 -0.533384 O 0.350992 13.854365 25.043150 -0.574008 O 1.874414 11.493841 24.466629 -0.594672 O 0.607441 9.917323 23.682054 -0.542549 O 11.844099 3.064023 10.320324 -0.513474 O 11.632532 4.075927 12.253635 -0.585276 O -0.256203 11.963368 21.611745 -0.531784 O 1.271661 13.361457 22.203877 -0.620705 O 14.335677 5.004003 10.195169 -0.533384 O 13.388369 6.422191 11.585603 -0.574008 O 10.631310 6.962113 11.009081 -0.594672 O 9.636727 5.201025 10.224506 -0.542549 O -2.194766 11.176468 16.594771 -0.513474 O -1.983199 10.164564 14.661460 -0.585276 O 9.905536 2.277123 5.303350 -0.531783 O 8.377672 0.879034 4.711218 -0.620705 O -4.686344 9.236488 16.719926 -0.533384 O -3.739036 7.818300 15.329492 -0.574008 O -0.981977 7.278378 15.906014 -0.594672 O 0.012606 9.039466 16.690589 -0.542549 O 11.844872 3.065164 3.137223 -0.513474 O 10.826630 2.886577 1.203912 -0.585276 O -2.207815 9.083178 18.760898 -0.531784 O -2.939976 7.145922 18.168766 -0.620705 O 10.966644 0.031981 3.262379 -0.533384 O 9.298341 0.386126 1.871945 -0.574008 O 7.774919 2.746650 2.448466 -0.594672 O 9.041892 4.323168 3.233041 -0.542549 N 3.343273 14.282047 24.363544 -0.150858 N -3.027101 4.880647 16.009099 -0.150858 N 6.306060 -0.041556 2.551551 -0.150858 N 12.676434 9.359844 10.905996 -0.150858 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 In -0.185113 12.119131 23.783255 1.377361 158.516346 0.38897250E+04 0.14319204E+06 19.416398 16.473016 1.365866 2.133334 0.999339 73.722180 191.675900 0.635986 0.261613 -1.320272 -0.005171 -0.003649 -0.006358 0.008971 -0.013084 0.012280 -0.002571 -0.005015 0.019366 -0.019277 0.000288 0.018989 25.557663 19.523947 0.169199 -6.868409 31.339975 -3.129245 25.809068 0.000002 2 In 11.975464 5.281075 10.325707 1.377360 158.516393 0.38897262E+04 0.14319209E+06 19.416400 16.473017 1.365867 2.133334 0.999339 73.722199 191.675949 0.635986 0.261613 -1.320272 -0.001472 -0.006155 -0.006359 0.008972 -0.007762 -0.006940 0.010453 0.021653 0.019366 -0.019277 0.000288 0.018989 25.557666 29.599996 4.190560 -0.360411 21.263936 -7.539057 25.809068 0.000002 3 In -2.326131 8.959416 16.589388 1.377361 158.516336 0.38897244E+04 0.14319201E+06 19.416398 16.473015 1.365866 2.133334 0.999339 73.722172 191.675878 0.635986 0.261613 -1.320272 0.001470 0.006156 0.006360 0.008972 -0.007762 -0.006941 0.010452 0.021653 0.019365 -0.019277 0.000288 0.018989 25.557663 29.599992 4.190559 -0.360411 21.263934 -7.539057 25.809065 0.000002 4 In 9.834446 2.121360 3.131840 1.377360 158.516402 0.38897268E+04 0.14319212E+06 19.416400 16.473018 1.365867 2.133334 0.999339 73.722208 191.675974 0.635986 0.261613 -1.320272 0.005173 0.003648 0.006360 0.008973 -0.013083 0.012281 -0.002572 -0.005015 0.019366 -0.019277 0.000288 0.018989 25.557666 19.523949 0.169199 -6.868410 31.339980 -3.129246 25.809069 0.000002 5 H -1.400537 12.407147 0.640579 0.103250 1.105303 0.78458023E+01 0.76394093E+02 1.735673 1.611835 -1.013750 2.386286 0.997912 3.536147 9.751809 0.506581 1.241753 -0.716682 0.025812 0.012091 0.020648 0.035196 0.008192 0.005752 0.000580 0.005748 0.036697 -0.015112 0.000503 0.014608 1.834260 1.971541 0.542819 0.270043 1.862754 0.297248 1.668485 -0.000000 6 H -3.054564 11.126932 1.639129 0.114690 1.144536 0.83838775E+01 0.81894283E+02 1.699283 1.611860 -0.925920 2.436908 0.998632 3.283274 8.680775 0.539581 1.162093 -0.738483 -0.002166 0.000804 0.036295 0.036368 0.011645 0.000890 0.003992 0.006341 0.039387 -0.018853 0.004417 0.014436 1.729283 1.522068 0.210715 -0.210194 1.528296 -0.095803 2.137484 -0.000001 7 H 11.721614 8.079128 24.883005 0.122500 1.078911 0.78273677E+01 0.75273039E+02 1.649848 1.570152 -0.816807 2.496256 0.999595 3.180767 8.386620 0.539241 1.181134 -0.734351 -0.021255 -0.017184 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0.122323 1.197570 0.86738147E+01 0.85221796E+02 1.743223 1.633289 -0.981312 2.422323 0.998256 3.220694 8.466025 0.540528 1.153313 -0.741863 -0.024311 -0.010129 -0.032224 0.041617 -0.003421 0.016654 -0.001138 -0.003207 0.014798 -0.017077 -0.001077 0.018154 1.782316 1.642457 0.139226 0.421923 1.739615 0.288046 1.964875 0.000001 14 H 5.052423 2.854254 23.814476 0.117018 1.112524 0.78608330E+01 0.75288251E+02 1.646567 1.543846 -0.853257 2.475652 0.999281 3.169559 8.201490 0.562441 1.137026 -0.745185 -0.020017 0.021463 -0.022102 0.036740 -0.001792 0.015804 -0.001465 -0.009759 0.002047 -0.018355 0.004020 0.014335 1.701253 1.482308 -0.328704 0.239990 2.036290 -0.232288 1.585162 0.000002 15 H 8.751230 3.885477 -0.024224 0.114681 0.951761 0.68257086E+01 0.65698774E+02 1.711760 1.613110 -1.317898 2.256248 0.993328 3.838990 11.357632 0.445128 1.429590 -0.675963 0.017575 0.007331 0.031641 0.036929 0.001797 0.009254 0.002948 -0.015935 0.011445 -0.014544 0.003625 0.010919 1.787561 1.634343 0.138984 0.339746 1.802553 0.244049 1.925787 -0.000000 16 H 7.294346 -0.247202 26.417166 0.115663 0.939253 0.65416694E+01 0.62273268E+02 1.695529 1.577786 -1.276412 2.276950 0.993949 3.784918 11.120791 0.450873 1.427049 -0.676546 0.018446 -0.020558 0.026654 0.038383 -0.002342 0.011339 -0.001624 -0.005635 0.005017 -0.012686 0.001241 0.011446 1.795128 1.586672 -0.303340 0.182749 2.123838 -0.249506 1.674876 0.000000 17 H 3.840078 10.479891 25.733522 0.107607 1.149418 0.84064044E+01 0.83316174E+02 1.787636 1.675079 -1.081522 2.359853 0.997041 3.565832 9.936386 0.493737 1.251675 -0.714922 0.003362 0.032145 0.017537 0.036771 0.003892 0.013058 0.010581 -0.008628 -0.012652 -0.017596 -0.001068 0.018665 1.873864 1.539834 -0.208841 -0.010509 2.543087 0.296345 1.538672 -0.000001 18 H 5.371306 8.882326 26.355261 0.109017 1.133231 0.84918693E+01 0.83425482E+02 1.708314 1.638558 -0.842684 2.473173 0.999290 3.310673 8.851052 0.525847 1.185636 -0.732936 0.020118 0.007483 0.027993 0.035275 -0.002014 0.012079 0.009021 -0.007452 -0.003911 -0.017131 0.003428 0.013703 1.730070 1.983541 -0.132554 0.371247 1.568792 0.057633 1.637876 -0.000002 19 H 3.674186 6.269853 23.965201 0.104320 1.120371 0.81951888E+01 0.79468731E+02 1.663738 1.583014 -0.850452 2.465709 0.999161 3.275303 8.582842 0.550842 1.146679 -0.742148 -0.005188 -0.032994 -0.011605 0.035358 0.000109 0.011408 0.009137 -0.007172 -0.022725 -0.017978 0.003780 0.014198 1.698551 1.506973 -0.215321 0.091167 2.128246 0.175635 1.460433 0.000001 20 H 2.033134 7.813201 23.378452 0.125321 1.108408 0.79736315E+01 0.77131361E+02 1.686690 1.589703 -0.902727 2.459562 0.999056 3.214522 8.535211 0.532751 1.188522 -0.732294 -0.029679 -0.010841 -0.025213 0.040423 0.003731 0.013602 0.008680 -0.007900 -0.004643 -0.016556 -0.001001 0.017557 1.740512 2.013285 0.030228 0.456155 1.470579 0.089170 1.737672 0.000001 21 H 10.137904 7.077323 1.970185 0.124153 1.010738 0.73897971E+01 0.72073202E+02 1.741134 1.648296 -1.284441 2.278653 0.994200 3.706580 10.801198 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0.88449268E+02 1.763554 1.688388 -1.094901 2.357739 0.997068 3.457939 9.441785 0.509551 1.205314 -0.726898 0.008091 0.032976 0.003184 0.034103 0.003590 0.005799 0.001288 -0.011086 -0.027293 -0.012133 0.000537 0.011596 1.787669 1.852806 -0.032690 0.115845 2.161056 0.010933 1.349143 -0.000001 25 H 8.351723 3.922511 26.554433 0.122785 1.028145 0.75809240E+01 0.74241706E+02 1.751858 1.663191 -1.123922 2.353350 0.996227 3.640339 10.551292 0.457074 1.368338 -0.689532 0.023051 -0.022965 0.011627 0.034553 -0.006091 0.005938 0.000106 -0.000768 -0.020985 -0.010308 -0.000279 0.010587 1.818784 1.956775 -0.283099 0.250821 2.046789 -0.101170 1.452789 -0.000000 26 H 4.824839 4.783489 24.885697 0.111168 1.101263 0.83405984E+01 0.82434916E+02 1.730765 1.662971 -1.090398 2.356096 0.996956 3.555379 9.867380 0.498412 1.243378 -0.716692 -0.030136 -0.010403 -0.012742 0.034333 0.002537 0.007164 0.002363 0.005367 -0.026763 -0.011781 0.000780 0.011002 1.768875 1.968436 -0.079840 0.280679 1.842322 0.050554 1.495867 0.000000 27 H 11.391421 2.337407 14.098127 0.103251 1.105302 0.78457957E+01 0.76394023E+02 1.735673 1.611835 -1.013755 2.386284 0.997912 3.536146 9.751810 0.506580 1.241754 -0.716682 0.001662 0.028455 0.020648 0.035196 0.003962 -0.001593 0.005557 -0.015450 0.036697 -0.015112 0.000503 0.014608 1.834259 1.503952 0.356203 0.175976 2.330340 0.360987 1.668485 -0.000000 28 H 10.815504 0.326667 15.096677 0.114687 1.144544 0.83839468E+01 0.81895114E+02 1.699289 1.611866 -0.925926 2.436904 0.998632 3.283285 8.680807 0.539580 1.162092 -0.738483 0.001550 -0.001714 0.036296 0.036369 0.006263 0.003378 0.002307 -0.020635 0.039387 -0.018853 0.004417 0.014437 1.729290 1.382361 0.154956 -0.011065 1.668014 -0.230733 2.137494 -0.000001 29 H 3.809776 14.842107 11.425458 0.122500 1.078911 0.78273621E+01 0.75272971E+02 1.649847 1.570152 -0.816810 2.496255 0.999595 3.180767 8.386619 0.539242 1.181134 -0.734351 -0.008081 -0.026110 -0.024710 0.036847 0.006367 -0.000680 0.005629 -0.017157 0.036182 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1.743223 1.633288 -0.981312 2.422323 0.998256 3.220694 8.466023 0.540529 1.153312 -0.741863 -0.000396 -0.026334 -0.032224 0.041617 -0.001377 -0.007230 0.015046 0.007036 0.014798 -0.017077 -0.001077 0.018154 1.782315 1.630403 0.134416 0.111132 1.751666 0.498637 1.964875 0.000001 36 H 1.429175 6.711291 10.356929 0.117018 1.112524 0.78608304E+01 0.75288221E+02 1.646567 1.543846 -0.853256 2.475652 0.999281 3.169558 8.201488 0.562441 1.137026 -0.745185 0.027354 -0.010635 -0.022102 0.036740 0.002060 -0.007219 0.014135 0.009544 0.002047 -0.018355 0.004020 0.014335 1.701253 2.186498 -0.047661 -0.304698 1.332100 0.136791 1.585162 0.000002 37 H -0.286166 8.607270 13.433324 0.114681 0.951762 0.68257166E+01 0.65698867E+02 1.711761 1.613111 -1.317899 2.256248 0.993328 3.838990 11.357632 0.445128 1.429590 -0.675963 0.000294 0.019040 0.031641 0.036929 0.006789 -0.000692 0.009687 0.009081 0.011445 -0.014544 0.003625 0.010919 1.787562 1.683747 0.158701 0.100731 1.753151 0.406006 1.925788 -0.000000 38 H -2.282362 7.643890 12.959618 0.115663 0.939253 0.65416717E+01 0.62273296E+02 1.695529 1.577787 -1.276413 2.276949 0.993949 3.784918 11.120792 0.450873 1.427050 -0.676546 -0.025931 0.009512 0.026654 0.038383 0.000241 -0.005711 0.009930 0.007312 0.005017 -0.012686 0.001241 0.011446 1.795129 2.258894 -0.035056 -0.299472 1.451618 0.077247 1.674876 0.000000 39 H 8.960975 8.411910 12.275975 0.107607 1.149418 0.84064002E+01 0.83316128E+02 1.787636 1.675079 -1.081522 2.359853 0.997041 3.565832 9.936388 0.493737 1.251675 -0.714922 0.028609 0.015037 0.017537 0.036771 0.005792 0.004987 0.016050 0.000898 -0.012652 -0.017596 -0.001068 0.018665 1.873864 2.549035 0.193933 0.279130 1.533884 0.100086 1.538672 -0.000001 40 H 6.909632 9.241890 12.897714 0.109017 1.133230 0.84918667E+01 0.83425440E+02 1.708313 1.638557 -0.842684 2.473173 0.999290 3.310673 8.851048 0.525847 1.185635 -0.732936 -0.000507 0.021459 0.027993 0.035275 0.001105 0.003901 0.014563 0.008178 -0.003911 -0.017131 0.003428 0.013703 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-0.004186 0.006425 0.016855 0.026409 0.025281 0.008534 -0.115278 0.127203 -0.088641 0.030642 0.057999 8.242666 8.803900 2.118173 1.879014 8.034881 2.759671 7.889217 0.000001 314 O -3.739036 7.818300 15.329492 -0.574008 39.282751 0.61930712E+03 0.15391053E+05 9.252097 7.740461 0.267330 2.141693 0.993760 27.829997 73.867243 0.679336 0.362793 -1.138408 -0.021969 0.014245 -0.007151 0.027142 -0.036118 -0.032670 -0.025968 0.068147 -0.045397 -0.068824 0.005665 0.063158 11.508047 18.592280 1.170900 -0.013608 7.622747 0.979766 8.309115 0.000001 315 O -0.981977 7.278378 15.906014 -0.594672 38.096424 0.58973448E+03 0.14513423E+05 9.082537 7.570587 0.276268 2.132792 0.994822 28.292416 75.328289 0.682903 0.364447 -1.134333 0.028690 0.023120 -0.009153 0.037967 0.032858 0.023046 -0.026077 0.101594 0.047416 -0.079068 0.020306 0.058762 11.051605 18.368429 2.265369 -0.335070 7.792521 0.727878 6.993863 0.000001 316 O 0.012606 9.039466 16.690589 -0.542549 32.564168 0.50704880E+03 0.11997327E+05 8.101427 6.969976 0.586446 2.251432 0.996925 26.998573 70.125911 0.720489 0.359289 -1.140158 0.009714 -0.007483 0.008809 0.015098 -0.029507 -0.009288 0.008351 -0.124100 0.078019 -0.082197 0.023298 0.058899 9.162144 8.458979 -1.193907 -0.876723 12.060071 2.738266 6.967381 0.000001 317 O 11.844872 3.065164 3.137223 -0.513474 28.906682 0.43955509E+03 0.10070990E+05 7.515264 6.500548 0.398730 2.198445 0.996369 26.559796 68.672479 0.741531 0.360510 -1.135176 0.011398 0.010899 0.001571 0.015848 -0.035395 -0.032854 -0.016144 -0.059228 0.135949 -0.079537 0.023477 0.056060 8.571471 7.374268 2.074414 -1.743516 7.301419 -1.981683 11.038726 0.000001 318 O 10.826630 2.886577 1.203912 -0.585276 37.929750 0.59928213E+03 0.14755579E+05 8.970281 7.569238 0.556315 2.225953 0.996295 27.959690 73.607426 0.693868 0.358512 -1.143023 0.012363 0.019319 0.001861 0.023011 0.010912 0.042543 0.025506 0.057646 -0.181851 -0.079759 0.002530 0.077229 10.630110 13.269297 4.579702 1.415188 9.686078 0.786009 8.934956 0.000000 319 O -2.207815 9.083178 18.760898 -0.531784 30.438310 0.44525347E+03 0.10205214E+05 7.736624 6.483105 0.559951 2.246630 0.998150 26.485100 67.854521 0.754920 0.353989 -1.143636 -0.013564 -0.002825 0.022609 0.026516 -0.000322 -0.018065 -0.043571 -0.022105 -0.112356 -0.062697 0.010115 0.052581 9.162040 5.804062 2.067494 -0.927340 9.574029 -3.392079 12.108030 0.000002 320 O -2.939976 7.145922 18.168766 -0.620705 39.093833 0.57017883E+03 0.13914996E+05 9.232658 7.408303 0.439947 2.169942 0.997311 28.679465 76.050811 0.695307 0.360959 -1.137011 -0.005117 0.034777 0.035032 0.049627 -0.024796 0.017428 0.054459 0.088953 0.036214 -0.089175 0.041810 0.047365 11.773130 7.341970 1.894688 3.021052 8.265929 2.873154 19.711490 0.000001 321 O 10.966644 0.031981 3.262379 -0.533384 27.994126 0.43249530E+03 0.98584543E+04 7.274129 6.379316 0.501858 2.210228 0.998315 27.058451 69.534240 0.761519 0.352856 -1.142527 0.001676 -0.015492 0.006425 0.016855 0.058838 -0.001446 0.026643 0.047233 0.127203 -0.088641 0.030642 0.057999 8.242667 6.682115 1.271364 1.866588 10.156668 2.768089 7.889220 0.000001 322 O 9.298341 0.386126 1.871945 -0.574008 39.282752 0.61930711E+03 0.15391052E+05 9.252097 7.740461 0.267329 2.141692 0.993760 27.829997 73.867242 0.679337 0.362793 -1.138408 0.021374 -0.015123 -0.007152 0.027142 -0.049653 -0.012008 -0.039968 0.000315 -0.045397 -0.068824 0.005665 0.063158 11.508047 8.323728 -2.927295 0.915014 17.891302 0.350537 8.309113 0.000000 323 O 7.774919 2.746650 2.448466 -0.594672 38.096435 0.58973494E+03 0.14513437E+05 9.082539 7.570591 0.276268 2.132792 0.994822 28.292417 75.328293 0.682903 0.364447 -1.134333 0.010839 0.035217 -0.009153 0.037967 -0.011147 -0.032762 0.011739 -0.118925 0.047417 -0.079068 0.020306 0.058762 11.051605 7.685841 -1.998058 0.800228 18.475108 -0.041395 6.993866 0.000001 324 O 9.041892 4.323168 3.233041 -0.542549 32.564152 0.50704836E+03 0.11997315E+05 8.101425 6.969973 0.586446 2.251432 0.996925 26.998570 70.125903 0.720489 0.359289 -1.140158 -0.010550 0.006249 0.008809 0.015098 0.021325 0.011199 -0.005531 0.130631 0.078019 -0.082197 0.023298 0.058898 9.162140 12.387331 0.373907 2.868176 8.131713 0.200727 6.967376 0.000001 325 N 3.343273 14.282047 24.363544 -0.150858 20.437116 0.32156785E+03 0.69180480E+04 6.304552 5.812066 -0.386699 1.982491 0.993646 23.591764 62.109998 0.722729 0.393931 -1.093580 0.027583 0.115629 0.087395 0.147543 -0.036544 0.007189 -0.027886 -0.077034 0.114328 -0.072279 0.007515 0.064764 6.672440 5.372004 0.285799 0.497618 7.734621 0.190504 6.910693 -0.000000 326 N -3.027101 4.880647 16.009099 -0.150858 20.437121 0.32156802E+03 0.69180524E+04 6.304553 5.812067 -0.386699 1.982491 0.993646 23.591764 62.109996 0.722729 0.393931 -1.093580 -0.097168 -0.068478 -0.087395 0.147543 0.000018 -0.028564 -0.003660 0.106189 0.114328 -0.072279 0.007515 0.064764 6.672440 7.213230 1.020633 -0.007523 5.893404 0.532782 6.910687 -0.000000 327 N 6.306060 -0.041556 2.551551 -0.150858 20.437116 0.32156786E+03 0.69180481E+04 6.304552 5.812066 -0.386699 1.982491 0.993646 23.591764 62.109997 0.722729 0.393931 -1.093580 -0.027583 -0.115629 -0.087395 0.147543 -0.036544 0.007189 -0.027886 -0.077034 0.114328 -0.072279 0.007515 0.064764 6.672440 5.372004 0.285799 0.497618 7.734622 0.190504 6.910693 -0.000000 328 N 12.676434 9.359844 10.905996 -0.150858 20.437120 0.32156802E+03 0.69180523E+04 6.304553 5.812067 -0.386699 1.982491 0.993646 23.591764 62.109999 0.722729 0.393931 -1.093580 0.097168 0.068478 0.087395 0.147543 0.000018 -0.028564 -0.003660 0.106189 0.114328 -0.072279 0.007515 0.064764 6.672441 7.213230 1.020633 -0.007523 5.893404 0.532782 6.910687 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000005 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= 953058 The rms potential error without charges in kcal/mol is= 8.39593 The rms potential error with partial charges in kcal/mol is= 0.77247 The RRMSE value at monopole order= 0.09201 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77690 The RRMSE value at monopole order with cloud penetration is= 0.09253 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31050 The RRMSE value at dipole order= 0.03698 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30518 The RRMSE value at dipole order with cloud penetration= 0.03635 ****************************************************** 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.