147 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.075600 0.000000 0.000000 }, { -4.430593 13.360103 0.000000 }, { -4.430593 -6.137184 11.867069 }] Zn 0.000000 0.000000 0.000000 0.561313 H 2.411626 0.189782 2.381721 0.124749 H 2.808096 -1.423283 4.152287 0.135888 H 9.313745 10.781890 2.050630 0.100095 H -3.257318 9.912110 5.145561 0.123922 H -4.358259 9.402914 4.148727 0.124360 H -2.594230 7.837775 4.294692 0.099269 H -1.587423 8.930179 3.773728 0.091388 H -0.927996 6.745488 3.182748 0.136089 H 0.212715 5.200167 1.892798 0.122885 H 9.984289 8.515110 0.293117 0.104933 H 1.166159 2.927511 1.262656 0.124749 H 3.237440 4.032110 0.643195 0.135887 H -5.903897 7.854639 10.518970 0.100095 H 1.041671 -3.086315 11.168099 0.123922 H 0.769807 -4.336374 10.257894 0.124360 H 1.020029 -2.394893 8.934716 0.099269 H -0.212413 -1.742879 9.665728 0.091388 H 0.034326 -0.966311 7.453706 0.136089 H -0.738503 -0.020802 5.488519 0.122885 H -6.608364 8.327472 7.698168 0.104933 H -0.578975 1.036607 3.180374 0.124749 H -2.234842 2.669682 3.876971 0.135887 H 7.302122 -3.798486 11.808920 0.100095 H 10.433564 4.557526 2.388841 0.123923 H 10.296795 4.225746 0.860363 0.124360 H 8.255951 3.812566 1.977054 0.099269 H 8.975912 2.752881 2.892005 0.091388 H 6.694705 2.256320 2.565660 0.136089 H 4.868873 0.836604 2.502765 0.122885 H 4.939501 -5.324193 10.933131 0.104933 H 2.802788 7.033137 9.485348 0.124749 H 2.406318 8.646202 7.714782 0.135887 H -4.099331 -3.558971 9.816439 0.100095 H 8.471732 -2.689191 6.721508 0.123922 H 9.572673 -2.179995 7.718342 0.124360 H 7.808644 -0.614856 7.572377 0.099269 H 6.801837 -1.707260 8.093341 0.091388 H 6.142410 0.477431 8.684321 0.136088 H 5.001699 2.022752 9.974271 0.122884 H -4.769875 -1.292191 11.573952 0.104932 H 4.048255 4.295408 10.604413 0.124749 H 1.976974 3.190809 11.223874 0.135887 H 11.118311 -0.631720 1.348099 0.100095 H 4.172743 10.309234 0.698970 0.123922 H 4.444607 11.559293 1.609175 0.124360 H 4.194385 9.617812 2.932353 0.099269 H 5.426827 8.965798 2.201341 0.091388 H 5.180088 8.189230 4.413363 0.136088 H 5.952917 7.243721 6.378550 0.122884 H 11.822778 -1.104553 4.168901 0.104932 H 5.793389 6.186312 8.686695 0.124749 H 7.449256 4.553237 7.990098 0.135886 H -2.087708 11.021405 0.058149 0.100095 H -5.219150 2.665393 9.478228 0.123923 H -5.082381 2.997173 11.006706 0.124360 H -3.041537 3.410353 9.890015 0.099269 H -3.761498 4.470038 8.975064 0.091388 H -1.480291 4.966599 9.301409 0.136088 H 0.345541 6.386315 9.364304 0.122884 H 0.274913 12.547112 0.933938 0.104932 C 1.902514 -0.572363 2.540502 -0.027196 C 2.127504 -1.453554 3.519773 -0.119590 C -4.036006 11.280199 2.352409 0.069707 C -3.441749 9.713182 4.213996 -0.128907 C -2.507098 8.625666 3.737889 -0.023895 C -2.167019 7.367718 1.732355 0.192101 C -1.158241 6.624843 2.290463 -0.255573 C -0.481617 5.688208 1.513051 -0.042963 C -2.563840 7.170364 0.381052 -0.020462 C 6.027119 1.751953 11.659633 -0.193863 C 1.792587 2.598876 0.658622 -0.027196 C 2.931599 3.213644 0.325751 -0.119590 C -1.664622 -4.804190 11.100219 0.069707 C 0.401062 -3.493067 10.563471 -0.128907 C 0.179632 -2.581794 9.378782 -0.023896 C -1.069787 -2.637845 7.340138 0.192101 C -0.592877 -1.416886 6.936658 -0.255573 C -1.052903 -0.856583 5.747578 -0.042963 C -1.998106 -3.363776 6.544095 -0.020462 C 7.169137 8.727391 6.912212 -0.193863 C -1.142125 1.509828 2.610993 -0.027196 C -2.049343 2.408978 3.004149 -0.119590 C 11.977218 2.218218 0.831763 0.069707 C 10.302801 3.839245 1.749799 -0.128907 C 8.976365 3.166071 2.015028 -0.023895 C 7.675315 1.418275 1.028756 0.192101 C 6.652668 1.581587 1.927924 -0.255573 C 5.550662 0.731467 1.879388 -0.042963 C 7.612900 0.419542 0.018275 -0.020462 C -0.234266 7.475388 10.927316 -0.193863 C 3.311900 7.795282 9.326567 -0.027196 C 3.086910 8.676473 8.347296 -0.119590 C 9.250420 -4.057280 9.514660 0.069707 C 8.656163 -2.490263 7.653073 -0.128907 C 7.721512 -1.402747 8.129180 -0.023896 C 7.381433 -0.144799 10.134714 0.192101 C 6.372655 0.598076 9.576606 -0.255575 C 5.696031 1.534711 10.354018 -0.042950 C -6.297346 0.052555 11.486017 -0.020464 C -0.812705 5.470966 0.207436 -0.193849 C 3.421827 4.624043 11.208447 -0.027196 C 2.282815 4.009275 11.541318 -0.119590 C 6.879036 12.027109 0.766850 0.069707 C 4.813352 10.715986 1.303598 -0.128907 C 5.034782 9.804713 2.488287 -0.023895 C 6.284201 9.860764 4.526931 0.192101 C 5.807291 8.639805 4.930411 -0.255574 C 6.267317 8.079502 6.119491 -0.042950 C 11.643113 -2.773408 5.322974 -0.020464 C -1.954723 -1.504472 4.954857 -0.193849 C 6.356539 5.713091 9.256076 -0.027196 C 7.263757 4.813941 8.862920 -0.119590 C -6.762804 5.004701 11.035306 0.069707 C -5.088387 3.383674 10.117270 -0.128907 C -3.761951 4.056848 9.852041 -0.023895 C -2.460901 5.804644 10.838313 0.192101 C -1.438254 5.641332 9.939145 -0.255575 C -0.336248 6.491452 9.987681 -0.042950 C 2.032107 12.940561 -0.018275 -0.020464 C 5.448680 -0.252469 0.939753 -0.193849 N 0.803605 -0.960786 1.799166 -0.262288 N -3.277465 10.948365 3.403001 0.061985 N 1.682834 1.404718 -0.026938 -0.262288 N -0.872955 -3.742486 11.288075 0.061985 N -1.164899 1.386644 1.235362 -0.262288 N 11.423485 2.868649 1.861112 0.061985 N 8.841402 -5.176398 10.067903 -0.262288 N 8.491879 -3.725446 8.464068 0.061985 N 7.962173 11.955385 0.026938 -0.262288 N 6.087369 10.965405 0.578994 0.061985 N -7.696287 5.836275 10.631707 -0.262288 N -6.209071 4.354270 10.005957 0.061985 N 1.993470 2.761322 4.536780 0.804167 N 3.220944 4.461597 7.330289 0.804167 O -2.880239 8.330091 2.397741 -0.202711 O -0.703911 -3.267927 8.500619 -0.202711 O 8.813269 2.181124 1.002174 -0.202711 O 8.094653 -1.107172 9.469328 -0.202711 O 5.918325 10.490846 3.366450 -0.202711 O -3.598855 5.041795 10.864895 -0.202711 O 3.149453 2.601965 4.090579 -0.571540 O 1.322892 3.756830 4.190262 -0.571540 O 1.478344 1.884000 5.261858 -0.571540 O 2.064961 4.620954 7.776490 -0.571540 O 3.891522 3.466089 7.676807 -0.571540 O 3.736070 5.338919 6.605211 -0.571541 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 0.000000 0.000000 0.000000 0.561313 114.552283 0.22522968E+04 0.74958131E+05 19.879113 16.152957 1.294673 2.177631 0.995098 53.305433 148.088540 0.423646 0.434420 -1.122236 0.000000 0.000000 -0.000000 0.000000 0.012081 0.019849 0.027494 -0.008013 0.064889 -0.023543 -0.023543 0.047085 23.818132 25.545449 -1.407973 -2.313258 24.611604 -3.204290 21.297342 -0.000010 2 H 2.411626 0.189782 2.381721 0.124749 0.920303 0.62092433E+01 0.58227236E+02 1.665738 1.534949 -1.103341 2.370294 0.996248 3.587429 10.393946 0.459027 1.422921 -0.678383 0.024350 0.039292 -0.000949 0.046235 0.008873 0.006373 -0.008066 0.006777 -0.020748 -0.016753 0.003765 0.012988 1.744144 1.738295 0.473474 -0.160197 2.064971 -0.235966 1.429165 0.000003 3 H 2.808096 -1.423283 4.152287 0.135888 1.193710 0.86843253E+01 0.86071315E+02 1.803650 1.688813 -0.823821 2.502728 0.999739 3.220725 8.739736 0.501794 1.231568 -0.723678 0.033654 0.016009 0.029199 0.047344 0.015934 0.017667 -0.011506 0.004791 -0.009268 -0.030139 0.009590 0.020549 1.834392 2.029961 0.072953 0.529867 1.492526 -0.008418 1.980689 0.000011 4 H 9.313745 10.781890 2.050630 0.100095 1.129454 0.85473488E+01 0.86035691E+02 1.840641 1.750048 -1.194689 2.309211 0.995253 3.775345 11.001928 0.452855 1.343692 -0.694439 -0.040109 -0.025073 -0.019245 0.051066 0.017157 0.008249 -0.006241 -0.000802 -0.016272 -0.021160 0.001210 0.019950 1.855675 2.170128 0.349473 0.258605 1.752745 0.112645 1.644153 0.000009 5 H -3.257318 9.912110 5.145561 0.123922 1.117763 0.84099358E+01 0.82638229E+02 1.720943 1.648080 -0.732256 2.533806 0.999463 3.284073 8.856860 0.514663 1.211142 -0.727126 0.008972 0.004271 0.032158 0.033658 0.002362 0.006691 -0.002787 -0.008251 0.018098 -0.010841 0.001642 0.009200 1.771895 1.427480 -0.039143 -0.034518 1.466494 0.170999 2.421710 0.000007 6 H -4.358259 9.402914 4.148727 0.124360 1.086014 0.85773912E+01 0.85873966E+02 1.772773 1.731772 -0.950989 2.434325 0.996823 3.532297 10.057916 0.466598 1.311165 -0.703099 -0.031667 -0.017810 -0.003233 0.036475 0.006924 0.005316 -0.008022 0.000418 -0.024671 -0.015433 0.004156 0.011277 1.790275 2.240253 0.141223 -0.212133 1.570775 -0.012070 1.559796 0.000010 7 H -2.594230 7.837775 4.294692 0.099269 1.125933 0.84545583E+01 0.82006418E+02 1.633546 1.577923 -0.678682 2.545872 0.999742 3.184684 8.144155 0.571791 1.104363 -0.754807 -0.006935 -0.029535 0.019395 0.036008 0.004456 0.001870 0.000680 -0.005892 0.008823 -0.006992 0.001978 0.005015 1.650253 1.318970 -0.020233 -0.105076 1.945994 -0.319006 1.685796 0.000008 8 H -1.587423 8.930179 3.773728 0.091388 1.267079 0.10356591E+02 0.10618398E+03 1.799609 1.772643 -0.883046 2.444289 0.997964 3.456173 9.228397 0.525058 1.137777 -0.745669 0.031956 0.013397 0.000139 0.034651 0.004188 0.000837 0.002717 0.009659 0.025009 -0.010828 0.001792 0.009036 1.790232 2.151687 0.171181 0.028383 1.706876 0.085771 1.512134 0.000008 9 H -0.927996 6.745488 3.182748 0.136089 1.090753 0.79691382E+01 0.77654755E+02 1.719791 1.628676 -0.931900 2.449916 0.998821 3.281653 8.961378 0.503570 1.248215 -0.717996 0.017633 -0.004837 0.033976 0.038583 -0.014545 0.011409 0.002151 0.005996 0.029828 -0.022395 0.003896 0.018499 1.747534 1.476971 -0.107777 0.184482 1.579220 0.217294 2.186412 0.000001 10 H 0.212715 5.200167 1.892798 0.122885 1.061919 0.73387856E+01 0.70875010E+02 1.762187 1.615470 -0.877174 2.476391 0.998794 3.424811 9.671638 0.475589 1.333537 -0.698046 0.030067 -0.022160 0.020990 0.042845 -0.012452 0.002859 0.007891 0.003166 0.016704 -0.017967 0.005958 0.012009 1.848614 2.038375 -0.565296 0.324146 1.906987 -0.198356 1.600481 0.000003 11 H 9.984289 8.515110 0.293117 0.104933 1.298288 0.98716228E+01 0.10275857E+03 1.990466 1.853552 -1.511000 2.152009 0.991395 4.005354 11.775829 0.450842 1.305125 -0.701218 -0.019167 0.023655 0.016085 0.034433 -0.013143 -0.000370 0.003669 -0.000703 0.005067 -0.014327 0.001278 0.013049 2.071448 1.910829 -0.531913 -0.236534 2.338104 0.434006 1.965411 0.000009 12 H 1.166159 2.927511 1.262656 0.124749 0.920302 0.62092354E+01 0.58227146E+02 1.665737 1.534949 -1.103341 2.370294 0.996248 3.587428 10.393943 0.459027 1.422921 -0.678383 -0.025596 0.017166 0.034465 0.046235 -0.000434 -0.010533 0.007895 -0.006469 -0.023961 -0.016753 0.003765 0.012988 1.744143 1.969141 -0.283237 -0.484906 1.525046 0.204746 1.738241 0.000003 13 H 3.237440 4.032110 0.643195 0.135887 1.193711 0.86843361E+01 0.86071449E+02 1.803651 1.688815 -0.823822 2.502728 0.999739 3.220727 8.739743 0.501793 1.231569 -0.723678 0.007044 0.037792 0.027633 0.047344 0.007561 -0.014189 0.018756 -0.007736 -0.032138 -0.030139 0.009590 0.020549 1.834393 1.637747 0.307071 0.087429 2.276764 0.353703 1.588668 0.000011 14 H -5.903897 7.854639 10.518970 0.100095 1.129454 0.85473484E+01 0.86035688E+02 1.840642 1.750048 -1.194689 2.309211 0.995253 3.775346 11.001932 0.452855 1.343692 -0.694439 0.007332 -0.039825 -0.031112 0.051066 -0.000696 -0.012720 0.015830 -0.000011 -0.011346 -0.021160 0.001210 0.019950 1.855675 1.592763 -0.122301 -0.115365 2.152507 0.413941 1.821756 0.000009 15 H 1.041671 -3.086315 11.168099 0.123922 1.117764 0.84099403E+01 0.82638285E+02 1.720944 1.648080 -0.732256 2.533806 0.999463 3.284073 8.856861 0.514663 1.211142 -0.727125 0.022426 0.016890 0.018566 0.033658 0.008201 -0.001250 0.005034 0.005749 -0.000380 -0.010841 0.001642 0.009200 1.771895 2.023462 0.184965 0.479689 1.484615 0.105742 1.807608 0.000007 16 H 0.769807 -4.336374 10.257894 0.124360 1.086014 0.85773959E+01 0.85874022E+02 1.772773 1.731772 -0.950989 2.434324 0.996823 3.532298 10.057918 0.466598 1.311164 -0.703099 0.015008 -0.028385 -0.017305 0.036475 0.000208 -0.011802 0.005139 -0.004600 -0.015608 -0.015433 0.004156 0.011277 1.790275 1.789534 -0.402771 -0.019685 2.022681 0.022965 1.558609 0.000010 17 H 1.020029 -2.394893 8.934716 0.099269 1.125933 0.84545599E+01 0.82006436E+02 1.633546 1.577923 -0.678681 2.545872 0.999742 3.184685 8.144157 0.571791 1.104363 -0.754807 0.031412 0.003111 -0.017325 0.036008 0.001630 -0.000576 0.004884 0.005668 0.007018 -0.006992 0.001978 0.005015 1.650253 1.983667 0.136394 -0.254924 1.336332 -0.154328 1.630760 0.000008 18 H -0.212413 -1.742879 9.665728 0.091388 1.267078 0.10356583E+02 0.10618387E+03 1.799608 1.772643 -0.883045 2.444289 0.997964 3.456171 9.228391 0.525057 1.137777 -0.745669 -0.015783 0.028433 0.011964 0.034651 -0.000409 0.006912 0.006616 0.002854 -0.009368 -0.010828 0.001792 0.009036 1.790232 1.581387 -0.242551 -0.080334 2.053532 0.147289 1.735775 0.000008 19 H 0.034326 -0.966311 7.453706 0.136089 1.090753 0.79691408E+01 0.77654788E+02 1.719792 1.628676 -0.931900 2.449916 0.998821 3.281654 8.961382 0.503570 1.248215 -0.717996 0.025204 0.026935 0.011311 0.038583 0.015390 0.010534 -0.004596 -0.014979 -0.007303 -0.022395 0.003896 0.018499 1.747535 1.713431 0.291792 0.357823 1.644499 0.107088 1.884674 0.000001 20 H -0.738503 -0.020802 5.488519 0.122885 1.061920 0.73387893E+01 0.70875055E+02 1.762187 1.615471 -0.877175 2.476390 0.998794 3.424812 9.671642 0.475589 1.333537 -0.698046 0.017894 0.037612 -0.010042 0.042845 0.006094 0.011245 -0.006540 -0.011288 0.012508 -0.017967 0.005958 0.012009 1.848615 1.520757 0.375942 -0.116339 2.344649 -0.410719 1.680439 0.000003 21 H -6.608364 8.327472 7.698168 0.104933 1.298288 0.98716231E+01 0.10275858E+03 1.990467 1.853553 -1.511000 2.152009 0.991395 4.005354 11.775833 0.450842 1.305126 -0.701218 0.009281 -0.017115 0.028401 0.034433 0.004408 0.006586 -0.010294 -0.007279 0.008884 -0.014327 0.001278 0.013049 2.071449 1.691311 -0.038556 0.276670 1.909400 -0.520497 2.613636 0.000009 22 H -0.578975 1.036607 3.180374 0.124749 0.920303 0.62092370E+01 0.58227166E+02 1.665738 1.534949 -1.103341 2.370294 0.996248 3.587428 10.393945 0.459026 1.422922 -0.678383 0.029629 -0.017141 0.031080 0.046235 -0.010920 0.000083 -0.005476 0.001338 0.031380 -0.016753 0.003765 0.012988 1.744144 1.749684 -0.373386 0.344195 1.745628 -0.385592 1.737119 0.000003 23 H -2.234842 2.669682 3.876971 0.135887 1.193710 0.86843264E+01 0.86071329E+02 1.803650 1.688814 -0.823821 2.502728 0.999739 3.220726 8.739739 0.501794 1.231569 -0.723678 0.004602 0.008948 0.046262 0.047344 -0.019852 0.002506 0.001040 0.000529 0.060970 -0.030139 0.009590 0.020549 1.834392 1.502184 -0.108356 -0.170954 1.580788 0.272983 2.420205 0.000011 24 H 7.302122 -3.798486 11.808920 0.100095 1.129455 0.85473583E+01 0.86035806E+02 1.840642 1.750049 -1.194689 2.309211 0.995253 3.775346 11.001930 0.452855 1.343691 -0.694439 -0.011174 0.004019 -0.049666 0.051066 -0.013998 0.008519 -0.003982 -0.000821 0.040850 -0.021160 0.001210 0.019950 1.855676 1.585276 -0.048774 0.149861 1.561236 -0.120586 2.420515 0.000009 25 H 10.433564 4.557526 2.388841 0.123923 1.117763 0.84099375E+01 0.82638254E+02 1.720943 1.648080 -0.732256 2.533806 0.999463 3.284073 8.856862 0.514663 1.211142 -0.727125 0.001229 0.024035 0.023531 0.033658 -0.006223 0.001689 0.007629 -0.000376 0.005591 -0.010841 0.001642 0.009200 1.771895 1.486018 0.162883 0.062024 2.190602 0.425817 1.639064 0.000007 26 H 10.296795 4.225746 0.860363 0.124360 1.086013 0.85773843E+01 0.85873884E+02 1.772773 1.731771 -0.950989 2.434325 0.996823 3.532297 10.057917 0.466597 1.311165 -0.703099 -0.006937 0.013511 -0.033162 0.036475 -0.010743 0.000554 -0.005333 0.006576 0.020888 -0.015433 0.004156 0.011277 1.790274 1.552721 0.089000 -0.051673 1.874608 -0.403582 1.943494 0.000010 27 H 8.255951 3.812566 1.977054 0.099269 1.125934 0.84545707E+01 0.82006575E+02 1.633548 1.577925 -0.678682 2.545872 0.999742 3.184686 8.144164 0.571790 1.104364 -0.754807 -0.025851 0.024522 -0.005195 0.036008 -0.002400 0.004763 0.002827 -0.002221 0.003960 -0.006992 0.001978 0.005015 1.650255 1.895960 -0.318178 0.028092 1.782283 0.013582 1.272522 0.000008 28 H 8.975912 2.752881 2.892005 0.091388 1.267079 0.10356588E+02 0.10618393E+03 1.799608 1.772643 -0.883045 2.444289 0.997964 3.456172 9.228394 0.525057 1.137777 -0.745669 0.002657 -0.015747 0.030751 0.034651 0.001840 0.001483 0.003454 -0.016239 0.014539 -0.010828 0.001792 0.009036 1.790232 1.648660 0.062373 0.037169 1.615357 -0.253536 2.106678 0.000008 29 H 6.694705 2.256320 2.565660 0.136089 1.090752 0.79691311E+01 0.77654670E+02 1.719790 1.628675 -0.931900 2.449916 0.998821 3.281653 8.961378 0.503570 1.248215 -0.717996 -0.010141 0.023190 0.029121 0.038583 0.004803 -0.012662 0.015301 0.005237 0.007815 -0.022395 0.003896 0.018499 1.747533 1.633489 0.157284 0.018441 1.826541 0.452354 1.782569 0.000001 30 H 4.868873 0.836604 2.502765 0.122885 1.061920 0.73387906E+01 0.70875066E+02 1.762187 1.615471 -0.877175 2.476390 0.998794 3.424812 9.671640 0.475589 1.333537 -0.698046 -0.030498 0.008739 0.028796 0.042845 0.010875 -0.006681 0.008930 0.005125 -0.004947 -0.017967 0.005958 0.012009 1.848615 2.257794 -0.031610 -0.570845 1.418733 0.106200 1.869317 0.000003 31 H 4.939501 -5.324193 10.933131 0.104933 1.298289 0.98716295E+01 0.10275866E+03 1.990467 1.853553 -1.511000 2.152009 0.991395 4.005354 11.775830 0.450842 1.305125 -0.701218 0.028486 0.019224 -0.002156 0.034433 0.007941 -0.007521 0.004818 0.008509 -0.018217 -0.014327 0.001278 0.013049 2.071449 2.613611 0.569324 -0.042019 1.967487 0.083884 1.633249 0.000009 32 H 2.802788 7.033137 9.485348 0.124749 0.920303 0.62092433E+01 0.58227236E+02 1.665738 1.534949 -1.103341 2.370294 0.996248 3.587429 10.393946 0.459027 1.422921 -0.678383 -0.024350 -0.039292 0.000949 0.046235 0.008873 0.006373 -0.008066 0.006777 -0.020748 -0.016753 0.003765 0.012988 1.744144 1.738295 0.473474 -0.160198 2.064971 -0.235967 1.429166 0.000003 33 H 2.406318 8.646202 7.714782 0.135887 1.193711 0.86843353E+01 0.86071439E+02 1.803651 1.688815 -0.823822 2.502728 0.999739 3.220727 8.739743 0.501793 1.231569 -0.723678 -0.033654 -0.016009 -0.029199 0.047344 0.015934 0.017667 -0.011506 0.004791 -0.009268 -0.030139 0.009590 0.020549 1.834394 2.029964 0.072952 0.529868 1.492526 -0.008419 1.980691 0.000011 34 H -4.099331 -3.558971 9.816439 0.100095 1.129455 0.85473500E+01 0.86035702E+02 1.840641 1.750048 -1.194688 2.309212 0.995253 3.775345 11.001926 0.452855 1.343691 -0.694439 0.040109 0.025073 0.019245 0.051066 0.017157 0.008249 -0.006241 -0.000802 -0.016272 -0.021160 0.001210 0.019950 1.855676 2.170133 0.349476 0.258609 1.752743 0.112646 1.644152 0.000009 35 H 8.471732 -2.689191 6.721508 0.123922 1.117763 0.84099390E+01 0.82638274E+02 1.720944 1.648080 -0.732256 2.533806 0.999463 3.284074 8.856865 0.514663 1.211142 -0.727125 -0.008972 -0.004271 -0.032158 0.033658 0.002362 0.006691 -0.002787 -0.008251 0.018098 -0.010841 0.001642 0.009200 1.771895 1.427479 -0.039144 -0.034518 1.466495 0.171001 2.421710 0.000007 36 H 9.572673 -2.179995 7.718342 0.124360 1.086013 0.85773883E+01 0.85873931E+02 1.772773 1.731771 -0.950989 2.434325 0.996823 3.532297 10.057916 0.466598 1.311165 -0.703099 0.031667 0.017810 0.003233 0.036475 0.006924 0.005316 -0.008022 0.000418 -0.024671 -0.015433 0.004156 0.011277 1.790275 2.240252 0.141223 -0.212133 1.570775 -0.012070 1.559796 0.000010 37 H 7.808644 -0.614856 7.572377 0.099269 1.125932 0.84545559E+01 0.82006390E+02 1.633546 1.577923 -0.678681 2.545872 0.999742 3.184684 8.144155 0.571791 1.104363 -0.754807 0.006935 0.029535 -0.019395 0.036008 0.004456 0.001870 0.000680 -0.005892 0.008823 -0.006992 0.001978 0.005015 1.650253 1.318970 -0.020233 -0.105076 1.945993 -0.319006 1.685796 0.000008 38 H 6.801837 -1.707260 8.093341 0.091388 1.267077 0.10356573E+02 0.10618374E+03 1.799607 1.772641 -0.883044 2.444290 0.997964 3.456171 9.228388 0.525058 1.137776 -0.745669 -0.031956 -0.013397 -0.000139 0.034651 0.004188 0.000837 0.002717 0.009659 0.025008 -0.010828 0.001792 0.009036 1.790230 2.151684 0.171181 0.028383 1.706874 0.085771 1.512132 0.000008 39 H 6.142410 0.477431 8.684321 0.136088 1.090755 0.79691592E+01 0.77655017E+02 1.719794 1.628679 -0.931903 2.449914 0.998821 3.281657 8.961395 0.503569 1.248216 -0.717996 -0.017633 0.004837 -0.033976 0.038583 -0.014545 0.011409 0.002151 0.005996 0.029828 -0.022395 0.003896 0.018499 1.747537 1.476973 -0.107778 0.184482 1.579222 0.217295 2.186415 0.000001 40 H 5.001699 2.022752 9.974271 0.122884 1.061929 0.73388591E+01 0.70875895E+02 1.762197 1.615478 -0.877179 2.476388 0.998794 3.424824 9.671686 0.475588 1.333536 -0.698046 -0.030067 0.022160 -0.020990 0.042845 -0.012452 0.002859 0.007892 0.003166 0.016704 -0.017967 0.005958 0.012009 1.848626 2.038389 -0.565303 0.324150 1.906999 -0.198359 1.600488 0.000003 41 H -4.769875 -1.292191 11.573952 0.104932 1.298297 0.98716992E+01 0.10275954E+03 1.990474 1.853558 -1.511005 2.152006 0.991395 4.005364 11.775862 0.450842 1.305123 -0.701218 0.019167 -0.023655 -0.016085 0.034433 -0.013143 -0.000370 0.003669 -0.000703 0.005068 -0.014327 0.001278 0.013049 2.071456 1.910838 -0.531917 -0.236536 2.338116 0.434010 1.965415 0.000009 42 H 4.048255 4.295408 10.604413 0.124749 0.920302 0.62092366E+01 0.58227159E+02 1.665738 1.534949 -1.103341 2.370294 0.996248 3.587428 10.393943 0.459027 1.422921 -0.678383 0.025596 -0.017166 -0.034465 0.046235 -0.000434 -0.010533 0.007895 -0.006469 -0.023961 -0.016753 0.003765 0.012988 1.744143 1.969142 -0.283237 -0.484906 1.525046 0.204746 1.738241 0.000003 43 H 1.976974 3.190809 11.223874 0.135887 1.193711 0.86843328E+01 0.86071411E+02 1.803651 1.688815 -0.823821 2.502728 0.999739 3.220726 8.739741 0.501793 1.231569 -0.723678 -0.007044 -0.037792 -0.027633 0.047344 0.007561 -0.014189 0.018756 -0.007736 -0.032138 -0.030139 0.009590 0.020549 1.834394 1.637748 0.307072 0.087429 2.276765 0.353703 1.588668 0.000011 44 H 11.118311 -0.631720 1.348099 0.100095 1.129454 0.85473445E+01 0.86035638E+02 1.840641 1.750048 -1.194688 2.309212 0.995253 3.775345 11.001928 0.452855 1.343692 -0.694439 -0.007332 0.039825 0.031112 0.051066 -0.000696 -0.012720 0.015830 -0.000011 -0.011346 -0.021160 0.001210 0.019950 1.855676 1.592760 -0.122302 -0.115365 2.152512 0.413945 1.821756 0.000009 45 H 4.172743 10.309234 0.698970 0.123922 1.117764 0.84099404E+01 0.82638290E+02 1.720944 1.648080 -0.732256 2.533806 0.999463 3.284073 8.856862 0.514663 1.211142 -0.727125 -0.022426 -0.016890 -0.018566 0.033658 0.008201 -0.001250 0.005034 0.005749 -0.000380 -0.010841 0.001642 0.009200 1.771895 2.023461 0.184965 0.479689 1.484614 0.105742 1.807611 0.000007 46 H 4.444607 11.559293 1.609175 0.124360 1.086013 0.85773875E+01 0.85873926E+02 1.772773 1.731772 -0.950989 2.434325 0.996823 3.532297 10.057918 0.466597 1.311166 -0.703099 -0.015008 0.028385 0.017305 0.036475 0.000208 -0.011802 0.005139 -0.004600 -0.015608 -0.015433 0.004156 0.011277 1.790275 1.789534 -0.402771 -0.019685 2.022681 0.022965 1.558609 0.000010 47 H 4.194385 9.617812 2.932353 0.099269 1.125933 0.84545630E+01 0.82006480E+02 1.633547 1.577924 -0.678681 2.545872 0.999742 3.184685 8.144160 0.571790 1.104364 -0.754807 -0.031412 -0.003111 0.017325 0.036008 0.001631 -0.000576 0.004884 0.005668 0.007018 -0.006992 0.001978 0.005015 1.650254 1.983669 0.136394 -0.254924 1.336333 -0.154328 1.630761 0.000008 48 H 5.426827 8.965798 2.201341 0.091388 1.267078 0.10356583E+02 0.10618387E+03 1.799608 1.772643 -0.883044 2.444290 0.997964 3.456171 9.228392 0.525057 1.137777 -0.745669 0.015783 -0.028433 -0.011964 0.034651 -0.000409 0.006912 0.006616 0.002854 -0.009368 -0.010828 0.001792 0.009036 1.790232 1.581387 -0.242551 -0.080334 2.053532 0.147289 1.735776 0.000008 49 H 5.180088 8.189230 4.413363 0.136088 1.090755 0.79691618E+01 0.77655053E+02 1.719795 1.628679 -0.931903 2.449915 0.998821 3.281658 8.961400 0.503569 1.248216 -0.717996 -0.025204 -0.026935 -0.011311 0.038583 0.015390 0.010534 -0.004596 -0.014979 -0.007303 -0.022395 0.003896 0.018499 1.747538 1.713434 0.291793 0.357823 1.644502 0.107088 1.884677 0.000001 50 H 5.952917 7.243721 6.378550 0.122884 1.061928 0.73388546E+01 0.70875838E+02 1.762196 1.615477 -0.877178 2.476388 0.998794 3.424823 9.671681 0.475589 1.333536 -0.698046 -0.017894 -0.037612 0.010042 0.042845 0.006095 0.011245 -0.006540 -0.011288 0.012508 -0.017967 0.005958 0.012009 1.848625 1.520763 0.375946 -0.116340 2.344665 -0.410724 1.680447 0.000003 51 H 11.822778 -1.104553 4.168901 0.104932 1.298298 0.98717104E+01 0.10275968E+03 1.990474 1.853558 -1.511005 2.152006 0.991395 4.005366 11.775867 0.450842 1.305122 -0.701218 -0.009281 0.017115 -0.028401 0.034433 0.004408 0.006586 -0.010294 -0.007279 0.008884 -0.014327 0.001278 0.013049 2.071457 1.691314 -0.038558 0.276671 1.909408 -0.520501 2.613650 0.000009 52 H 5.793389 6.186312 8.686695 0.124749 0.920303 0.62092392E+01 0.58227193E+02 1.665738 1.534949 -1.103342 2.370293 0.996248 3.587429 10.393949 0.459026 1.422922 -0.678383 -0.029629 0.017141 -0.031080 0.046235 -0.010920 0.000083 -0.005476 0.001338 0.031380 -0.016753 0.003765 0.012988 1.744144 1.749684 -0.373386 0.344195 1.745629 -0.385592 1.737119 0.000003 53 H 7.449256 4.553237 7.990098 0.135886 1.193712 0.86843389E+01 0.86071489E+02 1.803652 1.688815 -0.823822 2.502728 0.999739 3.220728 8.739748 0.501793 1.231569 -0.723678 -0.004602 -0.008948 -0.046262 0.047344 -0.019852 0.002506 0.001040 0.000529 0.060970 -0.030139 0.009590 0.020549 1.834395 1.502185 -0.108357 -0.170955 1.580790 0.272984 2.420209 0.000011 54 H -2.087708 11.021405 0.058149 0.100095 1.129455 0.85473546E+01 0.86035762E+02 1.840642 1.750049 -1.194688 2.309212 0.995253 3.775345 11.001928 0.452855 1.343692 -0.694439 0.011174 -0.004019 0.049666 0.051066 -0.013998 0.008519 -0.003982 -0.000821 0.040850 -0.021160 0.001210 0.019950 1.855677 1.585273 -0.048774 0.149862 1.561234 -0.120587 2.420523 0.000009 55 H -5.219150 2.665393 9.478228 0.123923 1.117763 0.84099322E+01 0.82638193E+02 1.720943 1.648080 -0.732256 2.533806 0.999463 3.284072 8.856860 0.514663 1.211142 -0.727125 -0.001229 -0.024035 -0.023531 0.033658 -0.006223 0.001689 0.007630 -0.000376 0.005591 -0.010841 0.001642 0.009200 1.771894 1.486019 0.162885 0.062025 2.190601 0.425817 1.639064 0.000007 56 H -5.082381 2.997173 11.006706 0.124360 1.086012 0.85773784E+01 0.85873812E+02 1.772772 1.731771 -0.950989 2.434325 0.996823 3.532296 10.057914 0.466597 1.311166 -0.703099 0.006937 -0.013511 0.033162 0.036475 -0.010743 0.000554 -0.005333 0.006576 0.020888 -0.015433 0.004156 0.011277 1.790274 1.552721 0.089000 -0.051672 1.874607 -0.403582 1.943493 0.000010 57 H -3.041537 3.410353 9.890015 0.099269 1.125932 0.84545540E+01 0.82006362E+02 1.633545 1.577922 -0.678681 2.545872 0.999742 3.184684 8.144153 0.571791 1.104363 -0.754807 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-0.054029 0.183071 9.324750 5.419560 -2.647273 -1.756537 10.754396 5.834792 11.800293 0.000011 137 O -0.703911 -3.267927 8.500619 -0.202711 29.422093 0.35333427E+03 0.76406478E+04 7.679357 5.807373 0.235986 2.192498 0.999131 22.812673 56.699496 0.791328 0.357936 -1.140904 0.069199 0.161012 -0.017853 0.176159 0.040694 0.136383 0.007568 0.041653 0.263721 -0.129042 -0.054029 0.183071 9.324750 6.885135 0.141854 4.600098 5.352467 -1.801947 15.736649 0.000011 138 O 8.813269 2.181124 1.002174 -0.202711 29.422089 0.35333415E+03 0.76406445E+04 7.679356 5.807372 0.235986 2.192497 0.999131 22.812675 56.699501 0.791329 0.357936 -1.140904 -0.107037 0.037408 0.134817 0.176159 0.103849 0.032187 0.114761 -0.064190 -0.079154 -0.129042 -0.054029 0.183071 9.324748 11.807664 5.653311 2.328351 10.093367 3.131199 6.073214 0.000011 139 O 8.094653 -1.107172 9.469328 -0.202711 29.422113 0.35333434E+03 0.76406498E+04 7.679360 5.807374 0.235985 2.192497 0.999131 22.812681 56.699527 0.791328 0.357936 -1.140904 -0.131045 0.069311 -0.095158 0.176159 -0.041024 0.001509 0.113262 -0.046123 0.371447 -0.129042 -0.054029 0.183071 9.324762 5.419566 -2.647282 -1.756545 10.754417 5.834801 11.800302 0.000011 140 O 5.918325 10.490846 3.366450 -0.202711 29.422121 0.35333465E+03 0.76406582E+04 7.679362 5.807377 0.235985 2.192497 0.999131 22.812684 56.699538 0.791328 0.357936 -1.140904 -0.069199 -0.161012 0.017853 0.176159 0.040694 0.136383 0.007568 0.041653 0.263721 -0.129042 -0.054029 0.183071 9.324763 6.885142 0.141852 4.600103 5.352472 -1.801958 15.736676 0.000011 141 O -3.598855 5.041795 10.864895 -0.202711 29.422106 0.35333436E+03 0.76406504E+04 7.679359 5.807374 0.235985 2.192497 0.999131 22.812681 56.699527 0.791328 0.357936 -1.140904 0.107037 -0.037408 -0.134817 0.176159 0.103849 0.032187 0.114761 -0.064190 -0.079154 -0.129042 -0.054029 0.183071 9.324759 11.807688 5.653321 2.328353 10.093377 3.131198 6.073213 0.000011 142 O 3.149453 2.601965 4.090579 -0.571540 35.344372 0.58264848E+03 0.14329527E+05 8.596478 7.570778 0.506222 2.172934 0.998448 29.226642 78.391503 0.675111 0.368897 -1.128232 -0.035175 0.022901 0.047244 0.063196 -0.005168 -0.050529 0.123419 0.266139 0.010659 -0.208479 0.050095 0.158384 9.034240 12.573065 -0.941614 -2.489281 6.384650 1.231801 8.145005 -0.000000 143 O 1.322892 3.756830 4.190262 -0.571540 35.344383 0.58264857E+03 0.14329530E+05 8.596480 7.570779 0.506221 2.172934 0.998448 29.226646 78.391521 0.675111 0.368898 -1.128232 0.040918 -0.023489 0.042044 0.063196 -0.111067 0.130057 0.013840 -0.155803 -0.014772 -0.208479 0.050095 0.158384 9.034243 8.406214 -3.160400 1.980726 10.935171 -1.429047 7.761344 -0.000001 144 O 1.478344 1.884000 5.261858 -0.571540 35.344391 0.58264888E+03 0.14329539E+05 8.596481 7.570781 0.506221 2.172934 0.998448 29.226650 78.391533 0.675111 0.368898 -1.128232 0.032809 0.053989 -0.001550 0.063196 0.156612 -0.013191 -0.045369 -0.137117 0.220980 -0.208479 0.050095 0.158384 9.034244 7.560459 2.930679 -1.415916 10.443027 -2.468507 9.099246 0.000000 145 O 2.064961 4.620954 7.776490 -0.571540 35.344414 0.58264932E+03 0.14329553E+05 8.596486 7.570785 0.506220 2.172933 0.998448 29.226656 78.391564 0.675111 0.368898 -1.128232 0.035175 -0.022901 -0.047244 0.063196 -0.005168 -0.050530 0.123419 0.266139 0.010658 -0.208479 0.050095 0.158384 9.034249 12.573078 -0.941616 -2.489284 6.384656 1.231803 8.145013 -0.000000 146 O 3.891522 3.466089 7.676807 -0.571540 35.344418 0.58264924E+03 0.14329551E+05 8.596487 7.570784 0.506220 2.172933 0.998448 29.226656 78.391567 0.675110 0.368898 -1.128231 -0.040918 0.023489 -0.042045 0.063196 -0.111067 0.130057 0.013840 -0.155802 -0.014771 -0.208479 0.050095 0.158383 9.034250 8.406221 -3.160404 1.980728 10.935180 -1.429049 7.761350 -0.000001 147 O 3.736070 5.338919 6.605211 -0.571541 35.344434 0.58264974E+03 0.14329566E+05 8.596490 7.570789 0.506219 2.172933 0.998448 29.226659 78.391585 0.675110 0.368898 -1.128231 -0.032809 -0.053990 0.001550 0.063196 0.156611 -0.013191 -0.045369 -0.137117 0.220980 -0.208479 0.050095 0.158384 9.034254 7.560467 2.930683 -1.415918 10.443039 -2.468510 9.099256 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001071 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= 78777 The rms potential error without charges in kcal/mol is= 14.61307 The rms potential error with partial charges in kcal/mol is= 2.01718 The RRMSE value at monopole order= 0.13804 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.02452 The RRMSE value at monopole order with cloud penetration is= 0.13854 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31844 The RRMSE value at dipole order= 0.02179 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32318 The RRMSE value at dipole order with cloud penetration= 0.02212 ****************************************************** 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.