178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.203600 0.000000 0.000000 }, { 7.101793 12.595992 0.000000 }, { 7.101816 3.351580 16.277063 }] Zn 15.335637 2.231305 10.337237 0.796148 Zn 9.838271 3.992503 6.893336 0.880001 Zn 11.067593 9.349722 9.680458 0.824933 Zn 15.335637 9.094061 14.078357 0.796203 Zn 2.736465 3.981283 1.245195 0.880178 Zn 18.169395 14.571636 14.735137 0.825050 Zn 13.071572 13.716267 5.939826 0.796148 Zn 18.568938 11.955069 9.383727 0.880001 Zn 17.339616 6.597850 6.596605 0.824932 Zn 13.071572 6.853511 2.198706 0.796203 Zn 25.670744 11.966289 15.031868 0.880178 Zn 10.237814 1.375936 1.541926 0.825048 Zn 14.203604 7.973786 8.138531 0.506880 Zn 7.101800 0.000000 0.000000 0.506386 H 12.581554 5.357218 7.121215 0.106154 H 15.693565 8.096320 11.076541 0.113951 H 12.547469 9.708733 12.655416 0.115954 H 17.152274 3.756003 8.263865 0.111415 H 19.115208 9.120268 7.778808 0.113144 H 13.403940 2.776131 4.147396 0.119706 H 23.225727 13.703330 7.476055 0.119638 H 13.974930 5.158333 9.990861 0.109934 H 5.479749 2.616568 1.017316 0.105886 H 15.693570 3.229046 13.339053 0.113077 H 19.649265 14.212625 11.760178 0.115616 H 17.152281 7.569363 16.151730 0.112620 H 19.115199 11.449510 0.359723 0.114664 H 6.302139 5.197655 3.991136 0.120334 H 9.022124 6.866448 0.662476 0.119115 H 13.974934 6.167033 14.424733 0.108790 H 15.825655 10.590354 9.155848 0.106154 H 12.713644 7.851252 5.200522 0.113951 H 15.859740 6.238839 3.621647 0.115954 H 11.254935 12.191569 8.013198 0.111415 H 9.292001 6.827304 8.498255 0.113144 H 15.003269 13.171441 12.129667 0.119706 H 5.181482 2.244242 8.801008 0.119638 H 14.432279 10.789239 6.286202 0.109934 H 22.927460 13.331004 15.259747 0.105886 H 12.713639 12.718526 2.938010 0.113077 H 8.757944 1.734947 4.516885 0.115616 H 11.254928 8.378209 0.125333 0.112620 H 9.292010 4.498062 15.917340 0.114664 H 22.105070 10.749917 12.285927 0.120334 H 19.385085 9.081124 15.614587 0.119115 H 14.432275 9.780539 1.852330 0.108790 C 11.970799 5.920742 7.539536 0.155721 C 11.896941 2.157353 6.146219 0.617037 C 14.200766 1.485601 7.000765 -0.067947 C 3.379041 1.562342 5.348643 0.595386 C 14.837088 8.442238 11.190481 0.143088 C 13.132657 9.317020 12.049910 0.175492 C 16.453457 4.315571 8.516159 0.169316 C 16.138135 1.835230 5.591171 -0.039651 C 18.216121 9.235971 7.992038 0.165096 C 20.690386 13.481472 8.221545 0.628906 C 15.765998 2.862781 3.240763 0.601446 C 13.953621 2.415923 4.808244 -0.158682 C 15.294440 2.334240 4.570599 -0.016914 C 15.572834 1.424812 6.797302 -0.166165 C 14.727720 5.082329 9.450463 0.146572 C 13.375536 1.986622 5.989959 -0.015463 C 4.868994 2.053044 0.598996 0.156299 C 4.795134 5.816433 1.992313 0.615405 C 7.098957 6.488185 1.137767 -0.067530 C 10.480836 6.411444 2.789889 0.596881 C 14.837093 2.883128 13.225114 0.144114 C 20.234454 14.604338 12.365685 0.177404 C 16.453464 7.009795 15.899435 0.167753 C 9.036330 6.138556 2.547360 -0.040609 C 18.216111 11.333807 0.146494 0.163699 C 13.588596 10.439886 16.194050 0.630325 C 8.664199 5.111005 4.897768 0.601385 C 6.851817 5.557863 3.330287 -0.158167 C 8.192637 5.639546 3.567932 -0.016860 C 8.471025 6.548974 1.341230 -0.165761 C 14.727726 6.243037 14.965132 0.148075 C 6.273729 5.987164 2.148572 -0.016401 C 16.436410 10.026830 8.737527 0.155721 C 16.510268 13.790219 10.130844 0.617038 C 14.206443 14.461971 9.276298 -0.067947 C 25.028168 14.385230 10.928420 0.595386 C 13.570121 7.505334 5.086582 0.143088 C 15.274552 6.630552 4.227153 0.175492 C 11.953752 11.632001 7.760904 0.169316 C 12.269074 14.112342 10.685892 -0.039651 C 10.191088 6.711601 8.285025 0.165095 C 7.716823 2.466100 8.055518 0.628906 C 12.641211 13.084791 13.036300 0.601446 C 14.453588 13.531649 11.468819 -0.158682 C 13.112769 13.613332 11.706464 -0.016914 C 5.732582 1.926768 9.479761 -0.166165 C 13.679489 10.865243 6.826600 0.146572 C 15.031673 13.960950 10.287104 -0.015464 C 23.538215 13.894528 15.678067 0.156297 C 23.612075 10.131139 14.284750 0.615406 C 21.308252 9.459387 15.139296 -0.067530 C 17.926373 9.536128 13.487174 0.596881 C 13.570116 13.064444 3.051949 0.144115 C 8.172755 1.343234 3.911378 0.177404 C 11.953745 8.937777 0.377628 0.167753 C 19.370879 9.809016 13.729703 -0.040609 C 10.191098 4.613765 16.130569 0.163697 C 14.818613 5.507686 0.083013 0.630325 C 19.743010 10.836567 11.379295 0.601385 C 21.555392 10.389709 12.946776 -0.158167 C 20.214572 10.308026 12.709131 -0.016860 C 19.936184 9.398598 14.935833 -0.165761 C 13.679483 9.704535 1.311931 0.148075 C 22.133480 9.960408 14.128491 -0.016401 N 13.935158 8.466346 10.243156 -0.183875 N 12.817335 9.032580 10.798204 -0.216945 N 17.270161 8.372782 7.679518 -0.228641 N 10.666909 5.663069 7.633943 -0.263221 N 15.503238 3.976840 9.409770 -0.303237 N 14.396778 8.969908 12.346152 -0.296466 N 16.275911 5.531802 8.042497 -0.220862 N 12.296061 7.060340 8.104350 -0.174090 N 15.141044 6.034777 8.656142 -0.165411 N 21.036959 15.455012 14.172439 -0.183066 N 19.919135 14.888778 13.617391 -0.218436 N 17.270151 12.196996 0.459013 -0.228792 N 3.565103 2.310717 0.504589 -0.264318 N 15.503242 7.348526 15.005824 -0.302789 N 21.498574 14.951450 12.069442 -0.297614 N 9.174104 2.441984 0.096035 -0.221124 N 5.194256 0.913446 0.034182 -0.173468 N 15.141052 5.290589 15.759452 -0.165630 N 14.472051 7.481226 6.033907 -0.183875 N 15.589874 6.914992 5.478859 -0.216945 N 11.137048 7.574790 8.597545 -0.228640 N 17.740300 10.284503 8.643120 -0.263221 N 12.903971 11.970732 6.867293 -0.303237 N 14.010431 6.977664 3.930911 -0.296466 N 12.131298 10.415770 8.234566 -0.220862 N 16.111148 8.887232 8.172713 -0.174089 N 13.266165 9.912795 7.620921 -0.165411 N 7.370250 0.492560 2.104624 -0.183066 N 8.488074 1.058794 2.659672 -0.218435 N 11.137058 3.750576 15.818050 -0.228778 N 24.842106 13.636855 15.772474 -0.264318 N 12.903967 8.599046 1.271239 -0.302789 N 6.908635 0.996122 4.207621 -0.297614 N 19.233105 13.505588 16.181028 -0.221125 N 23.212953 15.034126 16.242881 -0.173452 N 13.266157 10.656983 0.517611 -0.165630 O 16.714798 3.651544 3.235880 -0.570570 O 11.537590 2.959654 7.031691 -0.563814 O 15.195012 2.524839 2.199031 -0.595644 O 7.201232 2.326209 6.921007 -0.555939 O 19.673408 12.789878 8.013198 -0.514328 O 3.714246 0.875112 4.402946 -0.558153 O 24.188734 13.925954 10.055970 -0.594999 O 11.117163 1.596941 5.345387 -0.591229 O 9.612999 4.322242 4.902651 -0.570708 O 4.435783 5.014132 1.106840 -0.562905 O 8.093215 5.448947 5.939500 -0.595828 O 14.303023 5.647577 1.217524 -0.557331 O 5.469802 7.779900 0.125333 -0.514929 O 10.816042 7.098674 3.735586 -0.558066 O 17.086941 9.995404 14.359625 -0.595567 O 18.218957 6.376845 2.793144 -0.590412 O 11.692411 12.296028 13.041183 -0.570570 O 16.869619 12.987918 9.245372 -0.563814 O 13.212197 13.422733 14.078032 -0.595644 O 21.205977 13.621363 9.356056 -0.555939 O 8.733801 3.157694 8.263865 -0.514328 O 17.591170 2.476468 11.874117 -0.558153 O 4.218475 2.021618 6.221093 -0.594999 O 17.290046 14.350631 10.931676 -0.591229 O 18.794210 11.625330 11.374412 -0.570708 O 23.971426 10.933440 15.170223 -0.562905 O 20.313994 10.498625 10.337563 -0.595828 O 14.104186 10.299995 15.059539 -0.557331 O 22.937407 8.167672 16.151730 -0.514929 O 17.591167 8.848898 12.541477 -0.558067 O 11.320268 5.952168 1.917438 -0.595567 O 10.188252 9.570727 13.483919 -0.590414 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 Zn 15.335637 2.231305 10.337237 0.796148 96.297844 0.19550445E+04 0.62838697E+05 17.038075 14.423640 0.433264 1.981457 0.997744 47.682108 130.419706 0.477542 0.399047 -1.145673 0.010316 -0.094709 -0.025592 0.098646 0.012750 0.015432 0.008428 0.018051 -0.128683 -0.046591 0.005829 0.040763 19.433245 19.513681 0.118558 -1.236935 16.699065 -2.659651 22.086988 0.000004 2 Zn 9.838271 3.992503 6.893336 0.880001 92.698543 0.18824510E+04 0.59976584E+05 16.882159 14.283915 0.303447 1.960809 0.997933 46.034445 125.640771 0.472983 0.406445 -1.139648 -0.004627 -0.054107 -0.004000 0.054451 -0.018473 -0.002426 -0.014782 0.054530 0.112611 -0.054108 0.014014 0.040094 19.810615 20.229822 4.063388 1.418156 21.870905 -3.703134 17.331118 0.000006 3 Zn 11.067593 9.349722 9.680458 0.824933 81.481232 0.18347700E+04 0.58163871E+05 15.598090 14.276924 0.451683 1.993890 0.996429 47.043138 128.649429 0.463784 0.416600 -1.131077 -0.236237 0.114155 0.127959 0.291912 -0.123357 -0.106302 0.061947 0.176203 -0.245300 -0.130581 -0.108900 0.239481 16.363748 14.735865 0.416515 -0.135632 17.565323 1.734978 16.790056 -0.000135 4 Zn 15.335637 9.094061 14.078357 0.796203 96.163528 0.19514260E+04 0.62687783E+05 17.016497 14.405401 0.440448 1.983807 0.997755 47.650402 130.259258 0.478129 0.398777 -1.145969 0.010322 0.094799 0.026214 0.098897 -0.012471 -0.015174 0.009229 0.018312 -0.129009 -0.046782 0.006062 0.040720 19.408592 19.489648 -0.121974 1.233837 16.679128 -2.652121 22.057001 0.000004 5 Zn 2.736465 3.981283 1.245195 0.880178 92.717641 0.18829450E+04 0.59997891E+05 16.885823 14.287068 0.301244 1.960100 0.997911 46.038877 125.669873 0.472855 0.406518 -1.139566 -0.004763 0.053450 0.003701 0.053789 0.017812 0.002853 -0.014767 0.054790 0.112564 -0.053889 0.013837 0.040052 19.815139 20.233854 -4.064737 -1.420129 21.878633 -3.701870 17.332930 0.000004 6 Zn 18.169395 14.571636 14.735137 0.825050 81.543847 0.18365872E+04 0.58237541E+05 15.608057 14.286178 0.452319 1.994017 0.996378 47.051396 128.701686 0.463514 0.416727 -1.130959 -0.235824 -0.114129 -0.127869 0.291528 0.123683 0.106023 0.061274 0.176903 -0.246290 -0.130236 -0.109382 0.239618 16.374276 14.745224 -0.417868 0.134373 17.577660 1.737146 16.799943 -0.000119 7 Zn 13.071572 13.716267 5.939826 0.796148 96.297847 0.19550446E+04 0.62838700E+05 17.038075 14.423640 0.433264 1.981457 0.997744 47.682110 130.419709 0.477542 0.399047 -1.145673 -0.010316 0.094709 0.025592 0.098646 0.012750 0.015432 0.008428 0.018051 -0.128683 -0.046591 0.005829 0.040763 19.433244 19.513684 0.118557 -1.236936 16.699066 -2.659651 22.086983 0.000004 8 Zn 18.568938 11.955069 9.383727 0.880001 92.698543 0.18824510E+04 0.59976583E+05 16.882160 14.283916 0.303446 1.960809 0.997933 46.034442 125.640766 0.472983 0.406445 -1.139648 0.004627 0.054107 0.004000 0.054451 -0.018473 -0.002426 -0.014782 0.054530 0.112611 -0.054108 0.014014 0.040094 19.810617 20.229822 4.063389 1.418158 21.870908 -3.703135 17.331120 0.000005 9 Zn 17.339616 6.597850 6.596605 0.824932 81.481871 0.18347883E+04 0.58164600E+05 15.598172 14.276995 0.451678 1.993887 0.996429 47.043324 128.650138 0.463783 0.416600 -1.131077 0.236233 -0.114154 -0.127957 0.291908 -0.123356 -0.106300 0.061947 0.176199 -0.245298 -0.130579 -0.108898 0.239478 16.363836 14.735941 0.416517 -0.135634 17.565421 1.734994 16.790146 -0.000135 10 Zn 13.071572 6.853511 2.198706 0.796203 96.163533 0.19514261E+04 0.62687786E+05 17.016498 14.405401 0.440448 1.983807 0.997755 47.650403 130.259263 0.478129 0.398777 -1.145969 -0.010322 -0.094799 -0.026214 0.098897 -0.012471 -0.015174 0.009229 0.018312 -0.129009 -0.046782 0.006062 0.040720 19.408594 19.489654 -0.121970 1.233838 16.679131 -2.652119 22.056996 0.000004 11 Zn 25.670744 11.966289 15.031868 0.880178 92.717642 0.18829448E+04 0.59997886E+05 16.885824 14.287068 0.301243 1.960100 0.997911 46.038874 125.669865 0.472855 0.406518 -1.139566 0.004763 -0.053450 -0.003701 0.053789 0.017812 0.002853 -0.014767 0.054791 0.112563 -0.053889 0.013837 0.040052 19.815140 20.233848 -4.064740 -1.420129 21.878639 -3.701869 17.332934 0.000004 12 Zn 10.237814 1.375936 1.541926 0.825048 81.544875 0.18366156E+04 0.58238681E+05 15.608198 14.286297 0.452305 1.994010 0.996378 47.051651 128.702739 0.463512 0.416728 -1.130958 0.235816 0.114126 0.127865 0.291519 0.123679 0.106018 0.061273 0.176893 -0.246282 -0.130232 -0.109378 0.239609 16.374433 14.745351 -0.417875 0.134375 17.577847 1.737186 16.800102 -0.000120 13 Zn 14.203604 7.973786 8.138531 0.506880 120.838337 0.23053728E+04 0.77359251E+05 20.738850 16.459501 1.046312 2.093508 0.994298 55.016475 154.688682 0.414201 0.440680 -1.115531 -0.000000 -0.000000 -0.000000 0.000000 -0.022256 0.000200 0.017658 -0.000862 -0.030248 -0.027754 -0.003612 0.031367 25.150275 21.908237 1.959755 2.163285 28.070097 3.703538 25.472490 -0.000002 14 Zn 7.101800 0.000000 0.000000 0.506386 120.850389 0.23057182E+04 0.77381038E+05 20.748325 16.466194 1.039615 2.091428 0.994370 55.047335 154.833343 0.413872 0.440972 -1.115241 -0.000001 0.000000 0.000000 0.000001 0.022575 0.000628 0.017243 -0.001237 -0.031005 -0.027122 -0.004773 0.031895 25.162837 21.921180 -1.955109 -2.163266 28.090412 3.702440 25.476920 0.000000 15 H 12.581554 5.357218 7.121215 0.106154 1.036534 0.75228567E+01 0.73322700E+02 1.737372 1.640194 -1.125965 2.347828 0.996585 3.628570 10.395112 0.468610 1.341032 -0.694990 0.033300 -0.034360 -0.028322 0.055603 -0.008777 -0.009947 0.013451 0.018890 -0.012025 -0.019285 -0.003746 0.023031 1.760866 1.822507 -0.354482 -0.246778 1.887779 0.292592 1.572313 0.000001 16 H 15.693565 8.096320 11.076541 0.113951 1.158258 0.85849644E+01 0.85938832E+02 1.833940 1.725219 -1.233263 2.305525 0.995153 3.573090 10.161861 0.470624 1.300114 -0.704834 0.054026 -0.019278 -0.005706 0.057646 -0.017210 -0.007522 0.004366 0.021844 -0.015121 -0.017867 -0.007521 0.025388 1.848565 2.346043 -0.296714 -0.048103 1.601234 0.079771 1.598419 -0.000003 17 H 12.547469 9.708733 12.655416 0.115954 1.109931 0.74753025E+01 0.73445165E+02 1.880051 1.675874 -1.406044 2.218021 0.993860 3.860472 11.457392 0.442473 1.408916 -0.679907 -0.030684 0.021107 0.034584 0.050824 -0.004854 0.000328 0.004196 0.009724 0.016691 -0.010648 0.003562 0.007086 1.995658 2.069024 -0.433341 -0.619284 1.744261 0.435278 2.173689 0.000001 18 H 17.152274 3.756003 8.263865 0.111415 1.128263 0.77776047E+01 0.76458148E+02 1.845296 1.671248 -1.129110 2.351603 0.996374 3.627128 10.443967 0.462659 1.346688 -0.694089 0.039799 -0.034624 -0.011201 0.053928 -0.007315 -0.007016 -0.006264 0.007172 -0.028195 -0.016087 0.002849 0.013238 1.939566 2.170102 -0.711097 -0.211734 2.115357 0.190282 1.533238 -0.000000 19 H 19.115208 9.120268 7.778808 0.113144 1.280174 0.90443253E+01 0.90152300E+02 1.865406 1.703981 -0.793515 2.516304 0.999559 3.210876 8.611868 0.510412 1.203884 -0.731047 0.058017 0.000009 -0.007565 0.058508 0.001181 -0.007909 0.007907 0.021815 -0.049705 -0.021597 0.000724 0.020873 1.904588 2.677102 -0.094192 -0.268195 1.516100 0.092728 1.520562 0.000003 20 H 13.403940 2.776131 4.147396 0.119706 1.110307 0.84308208E+01 0.84645516E+02 1.834012 1.746966 -1.243018 2.295771 0.995268 3.703119 10.808255 0.449409 1.357470 -0.692069 -0.021323 0.016982 -0.025336 0.037216 -0.009832 0.000859 -0.011701 0.006269 -0.001794 -0.016041 0.000848 0.015193 1.866557 1.987930 -0.200547 0.295232 1.591803 -0.305584 2.019938 0.000002 21 H 23.225727 13.703330 7.476055 0.119638 1.091642 0.80068668E+01 0.79706377E+02 1.836924 1.718348 -1.318275 2.257904 0.993675 3.800188 11.203186 0.444923 1.382900 -0.685861 0.021642 -0.013538 0.027198 0.037301 -0.003226 0.001568 -0.007809 0.006579 0.003253 -0.009796 0.001211 0.008585 1.899450 2.042169 -0.251559 0.372769 1.577956 -0.236884 2.078227 0.000001 22 H 13.974930 5.158333 9.990861 0.109934 1.122216 0.82598389E+01 0.80856146E+02 1.722662 1.638992 -0.845389 2.487900 0.999202 3.266560 8.813362 0.513040 1.219588 -0.725348 -0.045935 0.001491 0.031688 0.055825 -0.004115 -0.020445 -0.003733 0.011640 -0.015875 -0.021589 -0.001622 0.023211 1.722036 1.941636 -0.091135 -0.429578 1.466464 0.021680 1.758008 0.000002 23 H 5.479749 2.616568 1.017316 0.105886 1.038152 0.75371492E+01 0.73496270E+02 1.739002 1.641581 -1.129256 2.346360 0.996566 3.632067 10.407279 0.468489 1.340753 -0.695032 0.033381 0.034264 0.028399 0.055631 0.008864 0.009979 0.013588 0.018969 -0.011913 -0.019438 -0.003743 0.023180 1.762582 1.824411 0.355111 0.247236 1.889658 0.293078 1.573679 0.000001 24 H 15.693570 3.229046 13.339053 0.113077 1.159984 0.85979593E+01 0.86070512E+02 1.832719 1.724128 -1.227197 2.307220 0.995231 3.574788 10.154850 0.471924 1.296507 -0.705577 0.054293 0.019639 0.005961 0.058043 0.017219 0.007617 0.004228 0.021847 -0.015004 -0.017891 -0.007498 0.025389 1.847342 2.344360 0.296432 0.048118 1.600266 0.079688 1.597401 -0.000003 25 H 19.649265 14.212625 11.760178 0.115616 1.114468 0.75112744E+01 0.73898395E+02 1.886002 1.680469 -1.414144 2.214165 0.993664 3.871100 11.502385 0.441577 1.409869 -0.679690 -0.030533 -0.021055 -0.034941 0.050955 0.004910 -0.000327 0.004231 0.009915 0.015811 -0.010644 0.003725 0.006920 2.002395 2.076169 0.435742 0.622700 1.749605 0.437721 2.181410 0.000002 26 H 17.152281 7.569363 16.151730 0.112620 1.124543 0.77511200E+01 0.76203138E+02 1.848897 1.674192 -1.224283 2.311068 0.995161 3.627350 10.476510 0.459431 1.356054 -0.692248 0.039311 0.034119 0.011180 0.053239 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0.85849641E+01 0.85938830E+02 1.833940 1.725219 -1.233263 2.305525 0.995153 3.573090 10.161862 0.470624 1.300114 -0.704834 -0.054026 0.019278 0.005706 0.057646 -0.017210 -0.007522 0.004366 0.021844 -0.015121 -0.017867 -0.007521 0.025388 1.848565 2.346043 -0.296714 -0.048103 1.601234 0.079771 1.598419 -0.000003 33 H 15.859740 6.238839 3.621647 0.115954 1.109931 0.74753000E+01 0.73445135E+02 1.880051 1.675874 -1.406044 2.218021 0.993860 3.860472 11.457392 0.442473 1.408916 -0.679907 0.030684 -0.021107 -0.034584 0.050824 -0.004854 0.000328 0.004196 0.009724 0.016691 -0.010648 0.003562 0.007086 1.995658 2.069024 -0.433340 -0.619284 1.744261 0.435278 2.173689 0.000001 34 H 11.254935 12.191569 8.013198 0.111415 1.128263 0.77776036E+01 0.76458132E+02 1.845296 1.671248 -1.129110 2.351603 0.996374 3.627127 10.443963 0.462659 1.346688 -0.694089 -0.039799 0.034624 0.011201 0.053928 -0.007315 -0.007016 -0.006264 0.007172 -0.028195 -0.016087 0.002849 0.013238 1.939566 2.170102 -0.711097 -0.211734 2.115357 0.190282 1.533238 -0.000000 35 H 9.292001 6.827304 8.498255 0.113144 1.280172 0.90443107E+01 0.90152099E+02 1.865402 1.703978 -0.793515 2.516304 0.999559 3.210875 8.611857 0.510413 1.203882 -0.731048 -0.058017 -0.000009 0.007565 0.058508 0.001181 -0.007909 0.007907 0.021815 -0.049705 -0.021597 0.000724 0.020873 1.904584 2.677096 -0.094192 -0.268195 1.516097 0.092728 1.520560 0.000003 36 H 15.003269 13.171441 12.129667 0.119706 1.110304 0.84307895E+01 0.84645104E+02 1.834008 1.746962 -1.243013 2.295774 0.995268 3.703109 10.808212 0.449410 1.357469 -0.692069 0.021323 -0.016982 0.025336 0.037216 -0.009832 0.000860 -0.011701 0.006269 -0.001794 -0.016041 0.000848 0.015193 1.866552 1.987925 -0.200546 0.295231 1.591799 -0.305583 2.019933 0.000002 37 H 5.181482 2.244242 8.801008 0.119638 1.091642 0.80068640E+01 0.79706348E+02 1.836925 1.718348 -1.318275 2.257904 0.993675 3.800188 11.203188 0.444923 1.382900 -0.685860 -0.021642 0.013538 -0.027198 0.037301 -0.003226 0.001568 -0.007809 0.006579 0.003253 -0.009796 0.001211 0.008585 1.899451 2.042169 -0.251559 0.372769 1.577956 -0.236884 2.078227 0.000001 38 H 14.432279 10.789239 6.286202 0.109934 1.122216 0.82598376E+01 0.80856130E+02 1.722662 1.638992 -0.845389 2.487900 0.999202 3.266560 8.813362 0.513040 1.219588 -0.725348 0.045935 -0.001491 -0.031688 0.055825 -0.004115 -0.020445 -0.003733 0.011640 -0.015875 -0.021589 -0.001622 0.023211 1.722036 1.941636 -0.091135 -0.429577 1.466464 0.021680 1.758008 0.000002 39 H 22.927460 13.331004 15.259747 0.105886 1.038153 0.75371546E+01 0.73496343E+02 1.739003 1.641582 -1.129258 2.346359 0.996566 3.632069 10.407289 0.468488 1.340754 -0.695032 -0.033381 -0.034264 -0.028400 0.055631 0.008864 0.009979 0.013588 0.018969 -0.011912 -0.019438 -0.003743 0.023180 1.762584 1.824412 0.355111 0.247236 1.889659 0.293078 1.573680 0.000001 40 H 12.713639 12.718526 2.938010 0.113077 1.159983 0.85979529E+01 0.86070430E+02 1.832718 1.724127 -1.227195 2.307221 0.995231 3.574787 10.154845 0.471924 1.296507 -0.705577 -0.054293 -0.019639 -0.005961 0.058043 0.017219 0.007617 0.004228 0.021847 -0.015004 -0.017891 -0.007498 0.025389 1.847341 2.344358 0.296432 0.048118 1.600265 0.079688 1.597400 -0.000003 41 H 8.757944 1.734947 4.516885 0.115616 1.114468 0.75112724E+01 0.73898367E+02 1.886002 1.680469 -1.414143 2.214165 0.993664 3.871100 11.502383 0.441577 1.409868 -0.679690 0.030533 0.021055 0.034941 0.050955 0.004910 -0.000327 0.004231 0.009915 0.015811 -0.010644 0.003724 0.006920 2.002394 2.076169 0.435742 0.622699 1.749604 0.437721 2.181409 0.000002 42 H 11.254928 8.378209 0.125333 0.112620 1.124543 0.77511141E+01 0.76203057E+02 1.848896 1.674190 -1.224282 2.311069 0.995161 3.627347 10.476496 0.459432 1.356053 -0.692248 -0.039311 -0.034119 -0.011180 0.053239 0.007250 0.006748 -0.006236 0.007155 -0.028263 -0.015896 0.002766 0.013129 1.943594 2.174820 0.713384 0.212353 2.120054 0.190816 1.535907 0.000000 43 H 9.292010 4.498062 15.917340 0.114664 1.280402 0.90503541E+01 0.90298088E+02 1.873280 1.710544 -0.804638 2.514513 0.999519 3.205803 8.624371 0.506359 1.212368 -0.729194 -0.057020 0.000166 -0.007441 0.057503 -0.001128 0.008007 0.007797 0.021842 -0.049993 -0.021617 0.000647 0.020970 1.912855 2.690474 0.094746 0.269949 1.521860 0.093412 1.526231 0.000005 44 H 22.105070 10.749917 12.285927 0.120334 1.111498 0.84443188E+01 0.84839397E+02 1.837471 1.750024 -1.256239 2.290571 0.995121 3.707125 10.833865 0.448248 1.360049 -0.691541 0.020897 0.016912 -0.025327 0.036935 0.009830 -0.000863 -0.011632 0.006496 -0.002722 -0.016019 0.000840 0.015178 1.870173 1.991918 0.201215 -0.296232 1.594521 -0.306608 2.024079 0.000001 45 H 19.385085 9.081124 15.614587 0.119115 1.094205 0.80316779E+01 0.80034215E+02 1.841524 1.722323 -1.342165 2.248050 0.993300 3.808334 11.241583 0.443795 1.385013 -0.685436 -0.021699 -0.013545 0.027222 0.037355 0.003213 -0.001566 -0.007697 0.006418 0.003142 -0.009637 0.001146 0.008491 1.904415 2.047795 0.252608 -0.374236 1.581581 -0.237876 2.083868 0.000001 46 H 14.432275 9.780539 1.852330 0.108790 1.124178 0.82748716E+01 0.81011874E+02 1.721750 1.638133 -0.842922 2.488128 0.999245 3.270149 8.813466 0.514458 1.216098 -0.726121 0.046532 0.001527 0.031938 0.056459 0.004176 0.020495 -0.003640 0.011424 -0.015967 -0.021650 -0.001546 0.023196 1.721141 1.940645 0.091065 0.429301 1.465687 0.021683 1.757089 0.000002 47 C 11.970799 5.920742 7.539536 0.155721 23.634351 0.30003164E+03 0.64697601E+04 7.282018 5.861811 0.207230 2.093356 0.999789 25.231582 70.914514 0.661389 0.429465 -1.049390 -0.050680 0.010083 0.007219 0.052175 -0.024445 -0.003406 -0.022146 -0.017009 0.116155 -0.048204 0.000576 0.047629 8.072049 9.270425 0.807723 -0.380519 9.418206 2.759297 5.527515 0.000002 48 C 11.896941 2.157353 6.146219 0.617037 22.759336 0.25232607E+03 0.52673565E+04 7.566057 5.742521 -0.343439 1.945545 0.998922 22.712302 65.071958 0.598689 0.490088 -1.004360 -0.057597 0.009573 0.024789 0.063431 0.007586 -0.023604 -0.098633 -0.082696 0.076123 -0.077816 -0.050502 0.128318 8.763385 13.077421 -0.608369 0.417514 6.275433 1.908422 6.937302 0.000007 49 C 14.200766 1.485601 7.000765 -0.067947 41.659182 0.47488131E+03 0.11365203E+05 10.453354 7.272947 -0.064107 1.972432 0.999280 28.414094 81.280819 0.612699 0.417702 -1.067913 0.028102 -0.002562 -0.049484 0.056964 0.005931 0.005613 0.018331 -0.024755 -0.009423 -0.015568 -0.011748 0.027316 13.156289 16.680440 0.657923 -3.013045 7.492414 -4.611912 15.296013 0.000003 50 C 3.379041 1.562342 5.348643 0.595386 23.783988 0.26279208E+03 0.55290029E+04 7.741966 5.821123 -0.325279 1.944202 0.999024 22.965893 65.557672 0.602059 0.483540 -1.010087 0.053053 0.006928 0.001711 0.053531 0.029257 -0.002960 -0.087795 -0.097166 0.047519 -0.076906 -0.043310 0.120216 9.123016 13.998485 -2.264177 -0.628428 5.535547 1.616981 7.835014 0.000000 51 C 14.837088 8.442238 11.190481 0.143088 23.494051 0.30170444E+03 0.65114249E+04 7.198426 5.839674 0.166957 2.070553 0.999794 25.562892 71.752072 0.669553 0.423864 -1.053398 -0.031307 0.036375 0.031021 0.057145 0.005587 -0.019168 -0.020115 -0.028903 -0.130505 -0.053342 0.009427 0.043915 7.853300 8.732887 -1.489103 0.610943 4.904293 1.447427 9.922719 -0.000002 52 C 13.132657 9.317020 12.049910 0.175492 25.187240 0.30439931E+03 0.66048410E+04 7.733983 5.974294 0.022476 2.037562 0.999241 25.362753 72.114370 0.641988 0.439704 -1.040520 0.049219 -0.014438 -0.016814 0.053978 0.027699 -0.028936 -0.017812 -0.063386 -0.079049 -0.051928 -0.011779 0.063708 8.742244 8.881717 -2.381455 -1.014792 5.821252 2.478044 11.523764 0.000004 53 C 16.453457 4.315571 8.516159 0.169316 24.037177 0.30131496E+03 0.65126362E+04 7.436043 5.914728 0.193552 2.089724 0.999626 25.336368 71.588661 0.650863 0.435392 -1.044473 -0.044923 0.007502 0.028074 0.053503 -0.006659 0.035232 0.032768 0.039301 0.024941 -0.053914 0.002111 0.051803 8.289396 7.844105 -3.008291 -1.658103 11.005477 -1.124742 6.018606 -0.000003 54 C 16.138135 1.835230 5.591171 -0.039651 42.056864 0.47581623E+03 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11.692411 12.296028 13.041183 -0.570570 34.548191 0.57689849E+03 0.14150668E+05 8.460389 7.473722 0.264415 2.126690 0.996249 28.242398 75.611232 0.687738 0.363083 -1.132907 0.008979 0.022869 0.014411 0.028484 0.006782 -0.025694 -0.022586 0.011552 -0.210916 -0.079876 0.026838 0.053038 9.168510 9.615117 3.200988 -2.459697 8.827897 -2.202682 9.062516 0.000004 164 O 16.869619 12.987918 9.245372 -0.563814 34.298256 0.54464258E+03 0.13143590E+05 8.362916 7.216194 0.325747 2.161378 0.995837 27.527051 72.644300 0.707893 0.358539 -1.138649 0.028066 0.044320 0.013317 0.054123 -0.028553 -0.042553 -0.009201 -0.098014 0.055245 -0.084332 0.036441 0.047891 8.986449 9.593876 -3.263075 -1.509154 9.747524 2.415027 7.617948 0.000010 165 O 13.212197 13.422733 14.078032 -0.595644 30.644371 0.51369127E+03 0.12231509E+05 7.684449 6.979886 0.497782 2.182330 0.997817 28.568278 75.186136 0.723273 0.355652 -1.139566 -0.013845 -0.019363 -0.018080 0.029891 -0.075612 0.032113 0.037805 -0.008228 0.132148 -0.113226 0.050729 0.062497 7.968834 6.775159 0.696390 0.851167 5.805464 0.506386 11.325880 0.000012 166 O 21.205977 13.621363 9.356056 -0.555939 38.365899 0.54377061E+03 0.13103494E+05 8.991543 7.209183 0.423813 2.199073 0.995866 27.272831 71.674336 0.709165 0.358416 -1.139945 0.008053 -0.021375 -0.016089 0.027939 -0.036018 0.050263 0.054419 0.005523 0.048523 -0.094015 0.028037 0.065978 10.175124 8.939480 2.371724 4.030052 6.896611 1.585442 14.689282 0.000005 167 O 8.733801 3.157694 8.263865 -0.514328 35.871891 0.48302326E+03 0.11327384E+05 8.728385 6.809664 0.244367 2.149002 0.996239 26.701381 69.774853 0.725488 0.360010 -1.135926 -0.003622 -0.017482 -0.012256 0.021655 -0.003608 -0.001420 0.001911 0.029738 -0.212847 -0.071004 0.020207 0.050797 10.477332 13.406088 6.233253 -1.944843 10.304924 -2.487156 7.720982 0.000006 168 O 17.591170 2.476468 11.874117 -0.558153 28.909983 0.45188980E+03 0.10415417E+05 7.398908 6.536941 0.739402 2.283126 0.997914 27.381751 70.785024 0.749401 0.354607 -1.140973 0.007073 -0.027994 0.003091 0.029038 -0.014645 -0.050839 -0.020718 -0.121101 0.108957 -0.101070 0.035612 0.065458 7.949629 8.170010 -2.297227 -2.519633 6.426451 2.333537 9.252426 -0.000011 169 O 4.218475 2.021618 6.221093 -0.594999 36.574507 0.57294509E+03 0.13979875E+05 8.693328 7.356548 0.493076 2.198709 0.996585 28.217593 74.478082 0.708679 0.354215 -1.143983 -0.001538 -0.019600 -0.033021 0.038431 0.031638 0.053940 -0.012001 0.078088 -0.009795 -0.067413 -0.012968 0.080381 9.628640 13.953789 -1.048518 3.214160 6.455100 0.743125 8.477032 0.000003 170 O 17.290046 14.350631 10.931676 -0.591229 36.034754 0.55237425E+03 0.13396979E+05 8.683579 7.293080 0.534864 2.186396 0.998217 29.022531 77.153407 0.699379 0.361094 -1.134954 0.004746 -0.024674 -0.052846 0.058515 0.061950 0.059084 -0.058525 -0.028079 -0.033560 -0.120637 0.048923 0.071714 9.710181 12.664079 2.700661 4.555590 7.286104 2.169532 9.180360 0.000026 171 O 18.794210 11.625330 11.374412 -0.570708 34.515066 0.57619571E+03 0.14128713E+05 8.453764 7.468204 0.265740 2.127236 0.996193 28.230358 75.559206 0.688145 0.362989 -1.133013 0.009060 -0.022788 -0.014216 0.028346 -0.007037 0.026422 -0.022656 0.012382 -0.212135 -0.080518 0.026583 0.053935 9.160749 9.607227 -3.197888 2.456328 8.821440 -2.199723 9.053580 0.000005 172 O 23.971426 10.933440 15.170223 -0.562905 34.291805 0.54448784E+03 0.13139526E+05 8.364053 7.216993 0.320773 2.159959 0.995812 27.518074 72.630607 0.707553 0.358720 -1.138452 0.028397 -0.045108 -0.013693 0.055033 0.028781 0.042293 -0.008952 -0.099135 0.053786 -0.084483 0.035751 0.048732 8.987830 9.595407 3.264282 1.509534 9.749544 2.415242 7.618538 0.000011 173 O 20.313994 10.498625 10.337563 -0.595828 30.638790 0.51357318E+03 0.12228085E+05 7.683446 6.979026 0.496517 2.182014 0.997835 28.567705 75.184569 0.723322 0.355647 -1.139562 -0.013374 0.019400 0.018085 0.029704 0.075688 -0.031419 0.037961 -0.009249 0.133702 -0.113281 0.050035 0.063246 7.967684 6.774179 -0.696272 -0.851287 5.804701 0.506391 11.324172 0.000008 174 O 14.104186 10.299995 15.059539 -0.557331 38.478732 0.54568444E+03 0.13162617E+05 9.013007 7.225150 0.420238 2.197399 0.995705 27.307323 71.826296 0.707819 0.358743 -1.139560 0.008159 0.020926 0.014942 0.026977 0.036349 -0.049935 0.054011 0.005322 0.046634 -0.093732 0.028673 0.065059 10.200460 8.963391 -2.380661 -4.040987 6.913901 1.590251 14.724089 0.000005 175 O 22.937407 8.167672 16.151730 -0.514929 35.861750 0.48289023E+03 0.11322934E+05 8.724684 6.807048 0.247381 2.149944 0.996289 26.702149 69.761678 0.725931 0.359833 -1.136121 -0.003538 0.017518 0.011523 0.021265 0.003705 0.001859 0.001915 0.028361 -0.214516 -0.071571 0.021126 0.050445 10.472561 13.400376 -6.230424 1.941328 10.300725 -2.484214 7.716582 0.000004 176 O 17.591167 8.848898 12.541477 -0.558067 28.905939 0.45180805E+03 0.10412985E+05 7.398084 6.536099 0.742001 2.283726 0.997890 27.380065 70.777098 0.749498 0.354580 -1.141003 0.007157 0.028463 -0.002474 0.029453 0.014500 0.050882 -0.020052 -0.121917 0.109177 -0.101350 0.036296 0.065053 7.948854 8.168931 2.296888 2.519742 6.425803 2.333482 9.251828 -0.000011 177 O 11.320268 5.952168 1.917438 -0.595567 36.575004 0.57294441E+03 0.13979449E+05 8.692601 7.355871 0.494596 2.199080 0.996621 28.217543 74.469816 0.708829 0.354150 -1.144069 -0.000993 0.019308 0.032723 0.038008 -0.031681 -0.053327 -0.012241 0.078407 -0.009828 -0.067364 -0.012566 0.079930 9.628169 13.953290 1.048235 -3.214107 6.454601 0.743067 8.476615 0.000005 178 O 10.188252 9.570727 13.483919 -0.590414 36.035786 0.55238764E+03 0.13397757E+05 8.684845 7.294285 0.531579 2.185465 0.998205 29.018796 77.151792 0.699142 0.361204 -1.134836 0.004394 0.025157 0.053623 0.059394 -0.062191 -0.059521 -0.058572 -0.028263 -0.033025 -0.121138 0.049347 0.071791 9.711389 12.665348 -2.701089 -4.555833 7.287568 2.169838 9.181252 0.000030 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000119 The total net atomic charge of the unit cell is -0.000003 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= 100728 The rms potential error without charges in kcal/mol is= 7.51198 The rms potential error with partial charges in kcal/mol is= 1.51625 The RRMSE value at monopole order= 0.20184 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.50718 The RRMSE value at monopole order with cloud penetration is= 0.20064 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61087 The RRMSE value at dipole order= 0.08132 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59888 The RRMSE value at dipole order with cloud penetration= 0.07972 ****************************************************** 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.