108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.395000 0.000000 0.000000 }, { 0.000000 9.562000 0.000000 }, { 0.000000 0.000000 16.475000 }] Cd 5.158811 0.999420 15.463270 0.880491 Cd 3.236189 8.562580 7.225770 0.880491 Cd 0.961311 3.781580 15.463270 0.880491 Cd 7.433689 5.780420 7.225770 0.880491 H 5.439960 2.587477 8.764700 0.105766 H 4.868260 3.598181 7.664170 0.149419 H 4.385548 4.683468 9.784503 0.119910 H 5.427367 5.826127 10.196377 0.144039 H 7.822461 3.459532 9.609868 0.112499 H 7.588241 4.855584 10.346300 0.117512 H 5.213295 3.851574 14.117427 0.102403 H 6.127511 4.981802 12.306825 0.139154 H 6.635408 1.411351 10.474805 0.130136 H 5.779958 0.382480 12.371078 0.099640 H 2.955040 6.974523 0.527200 0.105766 H 3.526739 5.963819 15.901670 0.149419 H 4.009452 4.878532 1.547003 0.119910 H 2.967632 3.735873 1.958878 0.144040 H 0.572539 6.102468 1.372368 0.112499 H 0.806760 4.706416 2.108800 0.117512 H 3.181705 5.710426 5.879927 0.102403 H 2.267489 4.580198 4.069325 0.139154 H 1.759592 8.150649 2.237305 0.130136 H 2.615042 9.179520 4.133578 0.099640 H 1.242460 2.193523 8.764700 0.105766 H 0.670760 1.182819 7.664170 0.149419 H 0.188048 0.097532 9.784503 0.119910 H 1.229867 8.516873 10.196377 0.144040 H 3.624961 1.321468 9.609868 0.112499 H 3.390740 9.487416 10.346300 0.117512 H 1.015795 0.929426 14.117427 0.102403 H 1.930010 9.361198 12.306825 0.139153 H 2.437908 3.369649 10.474805 0.130137 H 1.582457 4.398520 12.371078 0.099640 H 7.152540 7.368477 0.527200 0.105766 H 7.724239 8.379181 15.901670 0.149419 H 8.206952 9.464468 1.547003 0.119910 H 7.165133 1.045127 1.958878 0.144039 H 4.770039 8.240532 1.372368 0.112499 H 5.004259 0.074584 2.108800 0.117512 H 7.379205 8.632574 5.879927 0.102403 H 6.464989 0.200802 4.069325 0.139154 H 5.957092 6.192351 2.237305 0.130137 H 6.812542 5.163480 4.133578 0.099640 C 5.688452 3.318014 8.143593 -0.290185 C 6.695852 2.788853 7.133675 0.632304 C 5.099123 5.278224 9.440669 -0.272218 C 4.513152 6.197132 8.377208 0.638099 C 7.129873 4.046638 10.005597 -0.193959 C 5.526428 3.349569 13.374405 0.107773 C 6.063708 4.034208 12.292656 -0.186098 C 6.505285 3.318014 11.189491 0.153693 C 6.370965 1.937261 11.221287 -0.203483 C 5.845439 1.330074 12.355261 0.091815 C 2.706548 6.243986 16.381092 -0.290185 C 1.699148 6.773147 15.371175 0.632305 C 3.295877 4.283776 1.203169 -0.272218 C 3.881848 3.364868 0.139708 0.638099 C 1.265126 5.515362 1.768097 -0.193959 C 2.868571 6.212431 5.136905 0.107773 C 2.331291 5.527792 4.055156 -0.186099 C 1.889714 6.243986 2.951990 0.153693 C 2.024034 7.624739 2.983787 -0.203483 C 2.549562 8.231926 4.117762 0.091814 C 1.490952 1.462986 8.143593 -0.290185 C 2.498352 1.992147 7.133675 0.632305 C 0.901623 9.064776 9.440669 -0.272218 C 0.315652 8.145868 8.377208 0.638099 C 2.932373 0.734362 10.005597 -0.193959 C 1.328928 1.431431 13.374405 0.107773 C 1.866208 0.746792 12.292656 -0.186098 C 2.307785 1.462986 11.189491 0.153693 C 2.173465 2.843739 11.221287 -0.203483 C 1.647938 3.450926 12.355261 0.091815 C 6.904048 8.099014 16.381092 -0.290185 C 5.896648 7.569853 15.371175 0.632305 C 7.493377 0.497224 1.203169 -0.272218 C 8.079348 1.416132 0.139708 0.638099 C 5.462626 8.827638 1.768097 -0.193959 C 7.066071 8.130569 5.136905 0.107773 C 6.528791 8.815208 4.055156 -0.186098 C 6.087214 8.099014 2.951990 0.153693 C 6.221534 6.718261 2.983787 -0.203483 C 6.747061 6.111074 4.117762 0.091814 N 6.200547 4.459047 8.926485 -0.054940 N 5.429886 2.012801 13.420865 -0.221967 N 2.194453 5.102953 0.688985 -0.054940 N 2.965114 7.549199 5.183365 -0.221967 N 2.003047 0.321953 8.926485 -0.054940 N 1.232386 2.768199 13.420865 -0.221967 N 6.391953 9.240047 0.688985 -0.054940 N 7.162614 6.793801 5.183365 -0.221967 O 7.429575 3.629926 6.530855 -0.590061 O 6.716000 1.567881 6.899071 -0.579081 O 5.136229 6.413138 7.331705 -0.566029 O 3.400479 6.743505 8.646080 -0.566632 O 0.965425 5.932074 14.768355 -0.590061 O 1.679000 7.994119 15.136571 -0.579080 O 3.258771 3.148862 15.569204 -0.566029 O 4.994521 2.818495 0.408580 -0.566632 O 3.232075 1.151074 6.530855 -0.590062 O 2.518500 3.213119 6.899071 -0.579080 O 0.938729 7.929862 7.331705 -0.566029 O 7.597979 7.599495 8.646080 -0.566632 O 5.162925 8.410926 14.768355 -0.590061 O 5.876500 6.348881 15.136571 -0.579080 O 7.456271 1.632138 15.569204 -0.566029 O 0.797021 1.962505 0.408580 -0.566632 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 Cd 5.158811 0.999420 15.463270 0.880491 151.838304 0.41950538E+04 0.15789654E+06 21.470510 19.949596 1.112076 2.055148 0.996755 78.017575 207.325110 0.457414 0.355764 -1.218589 -0.057352 0.013871 -0.004697 0.059192 0.088526 -0.083052 0.125018 0.190279 -0.326330 -0.241153 0.052213 0.188941 23.162958 19.836224 -4.472697 1.293130 28.075010 -5.577381 21.577639 0.000002 2 Cd 3.236189 8.562580 7.225770 0.880491 151.838278 0.41950530E+04 0.15789651E+06 21.470508 19.949595 1.112075 2.055148 0.996755 78.017566 207.325082 0.457414 0.355764 -1.218588 0.057352 -0.013870 -0.004697 0.059193 0.088526 0.083052 -0.125018 0.190279 -0.326331 -0.241153 0.052212 0.188941 23.162955 19.836221 -4.472696 -1.293132 28.075006 5.577378 21.577639 0.000002 3 Cd 0.961311 3.781580 15.463270 0.880491 151.838294 0.41950535E+04 0.15789653E+06 21.470510 19.949596 1.112075 2.055148 0.996755 78.017572 207.325101 0.457414 0.355764 -1.218588 -0.057353 -0.013871 -0.004697 0.059193 -0.088526 -0.083052 -0.125018 0.190279 -0.326330 -0.241153 0.052212 0.188941 23.162957 19.836224 4.472697 1.293131 28.075008 5.577381 21.577638 0.000002 4 Cd 7.433689 5.780420 7.225770 0.880491 151.838303 0.41950537E+04 0.15789654E+06 21.470511 19.949596 1.112075 2.055148 0.996755 78.017573 207.325106 0.457414 0.355764 -1.218588 0.057353 0.013871 -0.004697 0.059193 -0.088526 0.083052 0.125018 0.190279 -0.326330 -0.241153 0.052212 0.188941 23.162958 19.836222 4.472695 -1.293131 28.075010 -5.577379 21.577641 0.000002 5 H 5.439960 2.587477 8.764700 0.105766 1.115561 0.90764933E+01 0.93459442E+02 1.874245 1.832082 -1.430921 2.178220 0.991845 4.181597 12.638073 0.428941 1.386766 -0.683710 -0.001988 -0.016941 0.012371 0.021071 0.003419 0.003439 -0.002394 -0.003411 0.005041 -0.006741 0.002932 0.003809 1.893035 1.695483 0.209780 -0.114501 1.985111 -0.404784 1.998511 -0.000003 6 H 4.868260 3.598181 7.664170 0.149419 0.999809 0.78288191E+01 0.77982038E+02 1.780515 1.733880 -1.402232 2.227820 0.991884 3.856086 11.605595 0.427006 1.440036 -0.674731 -0.025667 0.009219 -0.017661 0.032492 -0.004287 0.004193 0.002968 -0.008786 0.006478 -0.009401 0.003566 0.005835 1.800440 2.114349 -0.151696 0.381218 1.592124 -0.095400 1.694847 0.000001 7 H 4.385548 4.683468 9.784503 0.119910 1.066570 0.84743044E+01 0.85410560E+02 1.800617 1.757708 -1.237340 2.284660 0.993597 3.870928 11.415143 0.444506 1.367165 -0.689067 -0.018638 -0.019332 0.002975 0.027018 0.003388 -0.005114 0.003706 -0.002428 -0.027327 -0.012152 0.003997 0.008154 1.820930 1.962244 0.366221 -0.219654 1.879070 -0.239100 1.621475 -0.000004 8 H 5.427367 5.826127 10.196377 0.144039 1.095668 0.87251803E+01 0.87839364E+02 1.797306 1.759209 -1.004924 2.417385 0.996473 3.502290 10.041895 0.457404 1.330123 -0.699688 0.013429 0.019487 0.024091 0.033771 -0.002705 0.002756 0.013247 -0.000529 -0.000038 -0.014189 0.000812 0.013377 1.804599 1.614752 0.086583 0.261956 1.831608 0.231926 1.967438 -0.000001 9 H 7.822461 3.459532 9.609868 0.112499 1.050949 0.81107515E+01 0.81064540E+02 1.800935 1.731295 -1.254295 2.275435 0.992564 3.918372 11.604369 0.442205 1.385838 -0.684961 0.017267 -0.021237 -0.015739 0.031574 -0.001942 -0.002345 0.004323 -0.001330 -0.006039 -0.005044 -0.000993 0.006038 1.838166 2.093983 -0.455768 -0.234821 1.763721 0.179113 1.656795 -0.000004 10 H 7.588241 4.855584 10.346300 0.117512 1.170605 0.94762492E+01 0.97169583E+02 1.854464 1.813050 -1.035045 2.383325 0.996337 3.662651 10.520262 0.459196 1.300812 -0.705196 0.014246 0.029709 0.013356 0.035552 0.006813 0.004490 0.006215 -0.002322 -0.011585 -0.007555 -0.004878 0.012434 1.862137 1.835785 0.320756 0.148517 2.081618 0.128986 1.669010 -0.000003 11 H 5.213295 3.851574 14.117427 0.102403 1.119720 0.79287057E+01 0.78798026E+02 1.872747 1.710825 -1.282515 2.268232 0.993746 3.873635 11.440158 0.445198 1.384331 -0.685134 -0.014667 0.031819 0.037190 0.051095 -0.005226 -0.007137 0.005883 -0.014374 0.017108 -0.013295 -0.000859 0.014153 1.963017 1.643451 -0.180398 -0.441785 1.822223 0.502433 2.423376 0.000001 12 H 6.127511 4.981802 12.306825 0.139154 1.052601 0.79512287E+01 0.77974505E+02 1.716566 1.658296 -1.048239 2.396990 0.997453 3.396426 9.517087 0.481578 1.296944 -0.706250 0.003703 0.038504 0.003639 0.038853 0.003231 -0.006725 -0.002109 -0.022470 -0.011735 -0.013921 -0.000283 0.014204 1.719033 1.378633 0.055789 -0.012664 2.184184 0.031114 1.594283 -0.000000 13 H 6.635408 1.411351 10.474805 0.130136 0.977542 0.71874986E+01 0.69190628E+02 1.670668 1.602619 -0.990130 2.417709 0.997817 3.490817 9.906199 0.474813 1.340028 -0.695817 0.008243 -0.019318 -0.030032 0.036648 0.004326 -0.010137 0.002199 -0.024046 0.016445 -0.019773 0.009466 0.010307 1.689589 1.527065 -0.175248 -0.234939 1.610861 0.300291 1.930841 -0.000005 14 H 5.779958 0.382480 12.371078 0.099640 1.136220 0.84018591E+01 0.82826111E+02 1.750335 1.659207 -0.854383 2.469091 0.998987 3.398946 9.286209 0.505658 1.228731 -0.721998 -0.001785 -0.050677 -0.001749 0.050738 -0.000226 -0.006705 0.007104 -0.026978 -0.000424 -0.016446 -0.000414 0.016860 1.768075 1.434892 0.084943 -0.004365 2.358900 -0.117385 1.510433 -0.000004 15 H 2.955040 6.974523 0.527200 0.105766 1.115561 0.90764984E+01 0.93459508E+02 1.874246 1.832083 -1.430921 2.178221 0.991845 4.181597 12.638074 0.428941 1.386766 -0.683710 0.001988 0.016941 0.012371 0.021071 0.003419 -0.003439 0.002394 -0.003411 0.005041 -0.006741 0.002932 0.003809 1.893035 1.695483 0.209780 0.114501 1.985111 0.404784 1.998512 -0.000003 16 H 3.526739 5.963819 15.901670 0.149419 0.999809 0.78288123E+01 0.77981954E+02 1.780514 1.733880 -1.402232 2.227821 0.991884 3.856086 11.605594 0.427007 1.440036 -0.674731 0.025667 -0.009219 -0.017661 0.032492 -0.004287 -0.004193 -0.002968 -0.008786 0.006478 -0.009401 0.003566 0.005835 1.800439 2.114348 -0.151696 -0.381217 1.592123 0.095400 1.694846 0.000001 17 H 4.009452 4.878532 1.547003 0.119910 1.066570 0.84743022E+01 0.85410540E+02 1.800617 1.757709 -1.237340 2.284660 0.993597 3.870928 11.415147 0.444506 1.367166 -0.689067 0.018638 0.019332 0.002975 0.027018 0.003388 0.005114 -0.003706 -0.002428 -0.027327 -0.012152 0.003997 0.008154 1.820930 1.962244 0.366220 0.219654 1.879070 0.239100 1.621476 -0.000004 18 H 2.967632 3.735873 1.958878 0.144040 1.095668 0.87251867E+01 0.87839440E+02 1.797306 1.759209 -1.004923 2.417385 0.996473 3.502290 10.041894 0.457404 1.330122 -0.699688 -0.013429 -0.019487 0.024091 0.033771 -0.002705 -0.002756 -0.013247 -0.000529 -0.000038 -0.014189 0.000812 0.013377 1.804599 1.614753 0.086582 -0.261957 1.831607 -0.231926 1.967438 -0.000002 19 H 0.572539 6.102468 1.372368 0.112499 1.050949 0.81107530E+01 0.81064554E+02 1.800935 1.731295 -1.254295 2.275435 0.992564 3.918373 11.604370 0.442205 1.385837 -0.684961 -0.017267 0.021237 -0.015739 0.031574 -0.001942 0.002345 -0.004323 -0.001330 -0.006039 -0.005044 -0.000993 0.006038 1.838166 2.093982 -0.455768 0.234821 1.763721 -0.179113 1.656795 -0.000004 20 H 0.806760 4.706416 2.108800 0.117512 1.170606 0.94762528E+01 0.97169634E+02 1.854464 1.813051 -1.035046 2.383324 0.996336 3.662653 10.520270 0.459196 1.300812 -0.705196 -0.014246 -0.029709 0.013356 0.035552 0.006813 -0.004490 -0.006215 -0.002322 -0.011585 -0.007555 -0.004878 0.012434 1.862138 1.835784 0.320756 -0.148516 2.081620 -0.128986 1.669010 -0.000003 21 H 3.181705 5.710426 5.879927 0.102403 1.119720 0.79287079E+01 0.78798053E+02 1.872747 1.710825 -1.282515 2.268232 0.993746 3.873635 11.440158 0.445198 1.384331 -0.685134 0.014667 -0.031819 0.037191 0.051095 -0.005226 0.007137 -0.005883 -0.014374 0.017108 -0.013295 -0.000859 0.014153 1.963017 1.643451 -0.180399 0.441786 1.822223 -0.502432 2.423376 0.000001 22 H 2.267489 4.580198 4.069325 0.139154 1.052601 0.79512316E+01 0.77974544E+02 1.716566 1.658296 -1.048240 2.396990 0.997453 3.396427 9.517092 0.481578 1.296944 -0.706249 -0.003703 -0.038504 0.003639 0.038853 0.003231 0.006725 0.002109 -0.022470 -0.011735 -0.013921 -0.000283 0.014204 1.719034 1.378633 0.055788 0.012664 2.184184 -0.031114 1.594284 -0.000000 23 H 1.759592 8.150649 2.237305 0.130136 0.977542 0.71874954E+01 0.69190594E+02 1.670668 1.602619 -0.990131 2.417708 0.997817 3.490817 9.906201 0.474813 1.340028 -0.695816 -0.008243 0.019318 -0.030032 0.036648 0.004326 0.010137 -0.002199 -0.024046 0.016445 -0.019773 0.009466 0.010307 1.689589 1.527065 -0.175248 0.234938 1.610862 -0.300291 1.930840 -0.000005 24 H 2.615042 9.179520 4.133578 0.099640 1.136221 0.84018654E+01 0.82826188E+02 1.750335 1.659207 -0.854384 2.469091 0.998987 3.398948 9.286215 0.505658 1.228731 -0.721998 0.001785 0.050677 -0.001749 0.050738 -0.000226 0.006705 -0.007104 -0.026978 -0.000424 -0.016446 -0.000414 0.016860 1.768075 1.434892 0.084942 0.004365 2.358901 0.117384 1.510433 -0.000004 25 H 1.242460 2.193523 8.764700 0.105766 1.115561 0.90764904E+01 0.93459404E+02 1.874245 1.832082 -1.430920 2.178221 0.991845 4.181596 12.638069 0.428941 1.386766 -0.683710 -0.001988 0.016941 0.012371 0.021071 -0.003419 0.003439 0.002394 -0.003411 0.005041 -0.006741 0.002932 0.003809 1.893034 1.695483 -0.209780 -0.114501 1.985111 0.404784 1.998510 -0.000003 26 H 0.670760 1.182819 7.664170 0.149419 0.999809 0.78288185E+01 0.77982030E+02 1.780515 1.733880 -1.402232 2.227821 0.991884 3.856086 11.605594 0.427007 1.440036 -0.674731 -0.025667 -0.009219 -0.017661 0.032492 0.004287 0.004193 -0.002968 -0.008786 0.006478 -0.009401 0.003566 0.005835 1.800440 2.114349 0.151696 0.381218 1.592124 0.095400 1.694847 0.000001 27 H 0.188048 0.097532 9.784503 0.119910 1.066569 0.84742947E+01 0.85410439E+02 1.800616 1.757708 -1.237338 2.284661 0.993597 3.870926 11.415137 0.444506 1.367165 -0.689067 -0.018638 0.019332 0.002975 0.027018 -0.003388 -0.005114 -0.003706 -0.002428 -0.027327 -0.012152 0.003997 0.008154 1.820929 1.962243 -0.366220 -0.219654 1.879069 0.239100 1.621475 -0.000004 28 H 1.229867 8.516873 10.196377 0.144040 1.095668 0.87251787E+01 0.87839337E+02 1.797305 1.759208 -1.004923 2.417385 0.996473 3.502290 10.041892 0.457404 1.330122 -0.699688 0.013429 -0.019487 0.024091 0.033771 0.002705 0.002756 -0.013247 -0.000529 -0.000038 -0.014189 0.000812 0.013377 1.804598 1.614751 -0.086582 0.261956 1.831607 -0.231926 1.967437 -0.000002 29 H 3.624961 1.321468 9.609868 0.112499 1.050950 0.81107579E+01 0.81064611E+02 1.800935 1.731295 -1.254295 2.275435 0.992564 3.918373 11.604369 0.442206 1.385837 -0.684961 0.017267 0.021237 -0.015739 0.031574 0.001942 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0.105766 1.115561 0.90764933E+01 0.93459443E+02 1.874245 1.832082 -1.430921 2.178221 0.991845 4.181596 12.638071 0.428941 1.386766 -0.683710 0.001988 -0.016941 0.012371 0.021071 -0.003419 -0.003439 -0.002394 -0.003411 0.005041 -0.006741 0.002932 0.003809 1.893035 1.695483 -0.209780 0.114501 1.985111 -0.404784 1.998512 -0.000003 36 H 7.724239 8.379181 15.901670 0.149419 0.999808 0.78288114E+01 0.77981945E+02 1.780514 1.733880 -1.402232 2.227821 0.991884 3.856086 11.605595 0.427007 1.440036 -0.674731 0.025667 0.009219 -0.017661 0.032492 0.004287 -0.004193 0.002968 -0.008786 0.006478 -0.009401 0.003566 0.005835 1.800439 2.114348 0.151696 -0.381218 1.592124 -0.095400 1.694846 0.000001 37 H 8.206952 9.464468 1.547003 0.119910 1.066568 0.84742888E+01 0.85410369E+02 1.800616 1.757708 -1.237339 2.284661 0.993597 3.870925 11.415135 0.444506 1.367166 -0.689067 0.018638 -0.019332 0.002975 0.027018 -0.003388 0.005114 0.003706 -0.002428 -0.027327 -0.012152 0.003997 0.008154 1.820928 1.962243 -0.366220 0.219653 1.879069 -0.239100 1.621474 -0.000004 38 H 7.165133 1.045127 1.958878 0.144039 1.095669 0.87251904E+01 0.87839483E+02 1.797307 1.759210 -1.004923 2.417385 0.996473 3.502291 10.041896 0.457404 1.330122 -0.699688 -0.013429 0.019487 0.024091 0.033771 0.002705 -0.002756 0.013247 -0.000529 -0.000038 -0.014189 0.000812 0.013377 1.804600 1.614752 -0.086582 -0.261956 1.831608 0.231926 1.967439 -0.000002 39 H 4.770039 8.240532 1.372368 0.112499 1.050949 0.81107537E+01 0.81064560E+02 1.800935 1.731295 -1.254295 2.275435 0.992564 3.918373 11.604369 0.442206 1.385837 -0.684961 -0.017267 -0.021237 -0.015739 0.031574 0.001942 0.002345 0.004323 -0.001330 -0.006039 -0.005044 -0.000993 0.006038 1.838166 2.093982 0.455768 0.234821 1.763721 0.179113 1.656795 -0.000004 40 H 5.004259 0.074584 2.108800 0.117512 1.170605 0.94762445E+01 0.97169525E+02 1.854463 1.813050 -1.035044 2.383325 0.996337 3.662651 10.520262 0.459196 1.300812 -0.705196 -0.014246 0.029709 0.013356 0.035552 -0.006813 -0.004490 0.006215 -0.002322 -0.011585 -0.007555 -0.004878 0.012434 1.862137 1.835784 -0.320756 -0.148516 2.081618 0.128985 1.669009 -0.000003 41 H 7.379205 8.632574 5.879927 0.102403 1.119720 0.79287079E+01 0.78798053E+02 1.872747 1.710825 -1.282515 2.268232 0.993746 3.873635 11.440158 0.445198 1.384331 -0.685134 0.014667 0.031819 0.037191 0.051095 0.005226 0.007137 0.005883 -0.014374 0.017108 -0.013295 -0.000859 0.014153 1.963017 1.643451 0.180399 0.441786 1.822223 0.502432 2.423376 0.000001 42 H 6.464989 0.200802 4.069325 0.139154 1.052601 0.79512280E+01 0.77974496E+02 1.716566 1.658296 -1.048239 2.396990 0.997453 3.396426 9.517087 0.481578 1.296944 -0.706250 -0.003703 0.038504 0.003639 0.038853 -0.003231 0.006725 -0.002109 -0.022470 -0.011735 -0.013921 -0.000283 0.014204 1.719033 1.378633 -0.055788 0.012664 2.184184 0.031114 1.594283 -0.000000 43 H 5.957092 6.192351 2.237305 0.130137 0.977541 0.71874897E+01 0.69190520E+02 1.670667 1.602617 -0.990129 2.417709 0.997817 3.490815 9.906192 0.474813 1.340028 -0.695817 -0.008243 -0.019318 -0.030032 0.036648 -0.004326 0.010137 0.002199 -0.024046 0.016445 -0.019773 0.009466 0.010307 1.689587 1.527064 0.175248 0.234938 1.610860 0.300291 1.930838 -0.000005 44 H 6.812542 5.163480 4.133578 0.099640 1.136219 0.84018520E+01 0.82826026E+02 1.750334 1.659206 -0.854383 2.469091 0.998987 3.398945 9.286206 0.505658 1.228732 -0.721998 0.001785 -0.050677 -0.001749 0.050738 0.000226 0.006705 0.007104 -0.026978 -0.000424 -0.016446 -0.000414 0.016860 1.768074 1.434891 -0.084942 0.004365 2.358899 -0.117384 1.510432 -0.000004 45 C 5.688452 3.318014 8.143593 -0.290185 28.775677 0.48916978E+03 0.11941852E+05 8.262183 7.381863 -0.420568 1.842993 0.996517 31.702001 95.388077 0.600607 0.417738 -1.054691 0.016779 0.056872 0.033940 0.068322 0.014229 0.044600 0.029039 -0.047700 0.033549 -0.058350 -0.004649 0.062998 8.727221 8.318972 -0.304097 -0.826031 8.611840 1.624248 9.250852 -0.000003 46 C 6.695852 2.788853 7.133675 0.632304 21.269733 0.25311925E+03 0.52738346E+04 7.155631 5.731791 -0.213654 1.990776 0.999352 22.350790 63.414588 0.603974 0.486729 -1.008803 0.019748 -0.001817 -0.046654 0.050694 -0.018191 0.066138 -0.007092 0.127727 0.098981 -0.082955 -0.025524 0.108480 7.834212 6.626598 -0.020228 -2.488706 10.176975 0.950856 6.699063 0.000007 47 C 5.099123 5.278224 9.440669 -0.272218 29.937473 0.46344340E+03 0.11139432E+05 8.466185 7.151104 -0.288402 1.890376 0.996933 30.954333 91.808206 0.615827 0.413791 -1.059341 0.057487 -0.039494 -0.029828 0.075857 -0.015217 -0.004630 0.049885 0.000871 -0.071304 -0.059422 0.006969 0.052453 9.460371 8.910854 -2.792719 1.260589 10.798440 -2.357749 8.671818 -0.000000 48 C 4.513152 6.197132 8.377208 0.638099 21.918611 0.24416889E+03 0.50457347E+04 7.354333 5.633253 -0.109598 2.030015 0.999718 22.090899 62.580849 0.608153 0.487371 -1.007678 -0.020929 0.012814 -0.026012 0.035761 0.058799 0.042325 0.051703 -0.050922 -0.054352 -0.060359 -0.047820 0.108179 8.449620 9.373362 -3.398584 -0.017602 8.025968 -2.574479 7.949531 0.000006 49 C 7.129873 4.046638 10.005597 -0.193959 29.163835 0.44390959E+03 0.10571919E+05 8.364946 7.043953 -0.302871 1.890562 0.997048 30.317020 89.955284 0.613588 0.419150 -1.054315 -0.078656 -0.005027 -0.020632 0.081472 -0.005291 0.018596 0.030573 -0.001835 -0.029907 -0.040901 0.009082 0.031819 9.316187 8.754263 -0.642864 0.898378 7.688531 -2.565109 11.505766 -0.000003 50 C 5.526428 3.349569 13.374405 0.107773 26.607488 0.35933012E+03 0.81300868E+04 8.058624 6.549992 -0.132998 1.979201 0.998138 26.708415 77.646422 0.604624 0.447733 -1.035417 0.015226 -0.039505 -0.015925 0.045234 -0.015372 0.026100 0.018847 0.033024 -0.060603 -0.045960 0.006633 0.039327 8.779227 5.753678 0.283146 -2.785449 9.277960 -0.329449 11.306043 0.000000 51 C 6.063708 4.034208 12.292656 -0.186098 31.296541 0.45531522E+03 0.10840528E+05 8.648289 7.144508 0.169914 2.035546 0.998906 29.648142 86.076505 0.611933 0.420401 -1.060528 0.003878 0.004692 0.024149 0.024904 0.002604 0.013697 -0.001367 -0.008251 -0.036921 -0.020803 0.008884 0.011919 9.358032 5.854796 0.506615 -2.839272 8.925338 -0.637501 13.293964 -0.000001 52 C 6.505285 3.318014 11.189491 0.153693 29.066814 0.41046500E+03 0.95077915E+04 8.450998 6.935941 -0.138116 1.979471 0.999334 25.981782 74.025518 0.601640 0.439507 -1.050443 0.007485 0.011811 -0.025802 0.029347 0.003512 0.005678 -0.019717 0.013384 0.053342 -0.026046 -0.001346 0.027392 9.365137 5.640268 0.613664 -2.571234 9.363922 -2.119332 13.091221 0.000003 53 C 6.370965 1.937261 11.221287 -0.203483 30.663176 0.47097121E+03 0.11277941E+05 8.433165 7.211652 0.355482 2.088040 0.999347 29.800710 86.006158 0.617681 0.414101 -1.067419 -0.001982 -0.007123 0.012030 0.014121 -0.001796 -0.002637 0.012446 0.002916 0.043248 -0.014142 -0.006086 0.020227 8.917644 6.002245 0.625556 -2.369006 9.604189 -1.421057 11.146498 -0.000007 54 C 5.845439 1.330074 12.355261 0.091815 24.817814 0.33941593E+03 0.75223043E+04 7.455231 6.220349 0.309474 2.117253 0.999653 26.063593 73.433537 0.646486 0.427493 -1.054218 0.003119 0.037729 0.026626 0.046283 -0.002032 0.033270 0.012306 0.001871 -0.073029 -0.046170 0.012643 0.033527 7.930823 5.206485 0.493462 -1.982338 8.399154 -0.645953 10.186829 -0.000002 55 C 2.706548 6.243986 16.381092 -0.290185 28.775672 0.48916966E+03 0.11941849E+05 8.262183 7.381863 -0.420568 1.842993 0.996517 31.702006 95.388102 0.600607 0.417738 -1.054691 -0.016779 -0.056872 0.033940 0.068322 0.014229 -0.044600 -0.029039 -0.047700 0.033550 -0.058350 -0.004649 0.062998 8.727221 8.318975 -0.304101 0.826035 8.611837 -1.624247 9.250852 -0.000002 56 C 1.699148 6.773147 15.371175 0.632305 21.269731 0.25311916E+03 0.52738323E+04 7.155630 5.731790 -0.213654 1.990776 0.999352 22.350788 63.414579 0.603974 0.486728 -1.008803 -0.019748 0.001817 -0.046654 0.050694 -0.018191 -0.066138 0.007092 0.127727 0.098982 -0.082955 -0.025524 0.108480 7.834211 6.626599 -0.020230 2.488707 10.176973 -0.950857 6.699061 0.000007 57 C 3.295877 4.283776 1.203169 -0.272218 29.937505 0.46344402E+03 0.11139450E+05 8.466191 7.151109 -0.288403 1.890376 0.996933 30.954342 91.808245 0.615827 0.413791 -1.059341 -0.057487 0.039494 -0.029828 0.075857 -0.015217 0.004630 -0.049885 0.000871 -0.071304 -0.059422 0.006969 0.052453 9.460378 8.910863 -2.792722 -1.260592 10.798445 2.357752 8.671826 -0.000000 58 C 3.881848 3.364868 0.139708 0.638099 21.918624 0.24416908E+03 0.50457397E+04 7.354336 5.633255 -0.109598 2.030015 0.999718 22.090900 62.580851 0.608153 0.487371 -1.007678 0.020929 -0.012814 -0.026012 0.035761 0.058799 -0.042325 -0.051703 -0.050922 -0.054352 -0.060359 -0.047820 0.108179 8.449623 9.373364 -3.398586 0.017601 8.025971 2.574481 7.949534 0.000006 59 C 1.265126 5.515362 1.768097 -0.193959 29.163809 0.44390919E+03 0.10571908E+05 8.364942 7.043950 -0.302872 1.890562 0.997048 30.317030 89.955331 0.613588 0.419150 -1.054314 0.078656 0.005027 -0.020632 0.081472 -0.005291 -0.018596 -0.030573 -0.001835 -0.029907 -0.040901 0.009082 0.031819 9.316181 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0.51077692E+03 0.12056972E+05 8.107991 6.861173 1.132653 2.403200 0.999202 27.521510 70.427266 0.750762 0.345618 -1.156112 -0.005169 -0.029635 -0.029451 0.042099 -0.027757 -0.096130 -0.020226 -0.073474 -0.149173 -0.134426 0.058741 0.075685 8.801821 6.179978 -0.671457 0.151990 14.027305 -2.783914 6.198179 -0.000002 99 O 3.258771 3.148862 15.569204 -0.566029 36.577787 0.61796670E+03 0.15387992E+05 8.752999 7.776452 0.192488 2.112152 0.994603 28.091948 75.250257 0.670286 0.366969 -1.132310 -0.000980 0.016544 0.006015 0.017631 0.053295 0.022725 -0.039876 0.025904 0.042985 -0.083212 0.032922 0.050290 9.285055 10.119727 -0.330271 2.312590 6.746395 2.045544 10.989043 -0.000000 100 O 4.994521 2.818495 0.408580 -0.566632 34.705744 0.51005284E+03 0.12062229E+05 8.334808 6.894215 0.687067 2.270252 0.997874 27.347895 70.555221 0.741153 0.349451 -1.150385 0.000135 0.009348 -0.035950 0.037146 -0.044279 -0.017314 -0.022850 0.021597 -0.184556 -0.075141 -0.001197 0.076338 9.337782 12.788395 -5.064805 0.454844 9.348778 0.265391 5.876173 -0.000008 101 O 3.232075 1.151074 6.530855 -0.590062 33.863882 0.55652278E+03 0.13492513E+05 8.201414 7.266912 0.453450 2.178724 0.996959 28.372620 74.859970 0.709983 0.355835 -1.141687 -0.014843 0.029490 0.005649 0.033495 -0.044694 0.024783 0.042649 -0.047871 -0.116070 -0.080443 0.004543 0.075900 8.653897 7.561389 -2.193065 -2.101229 10.910588 2.512680 7.489714 -0.000002 102 O 2.518500 3.213119 6.899071 -0.579080 33.904111 0.51077677E+03 0.12056967E+05 8.107990 6.861172 1.132653 2.403200 0.999202 27.521505 70.427251 0.750762 0.345618 -1.156112 0.005169 -0.029635 -0.029451 0.042099 0.027757 0.096130 -0.020226 -0.073474 -0.149173 -0.134426 0.058741 0.075684 8.801819 6.179977 0.671456 -0.151989 14.027302 -2.783913 6.198178 -0.000003 103 O 0.938729 7.929862 7.331705 -0.566029 36.577769 0.61796611E+03 0.15387975E+05 8.752996 7.776449 0.192488 2.112152 0.994603 28.091945 75.250248 0.670286 0.366969 -1.132310 0.000980 0.016544 0.006015 0.017631 -0.053295 -0.022725 -0.039876 0.025904 0.042985 -0.083212 0.032922 0.050290 9.285052 10.119725 0.330270 -2.312592 6.746393 2.045544 10.989038 -0.000001 104 O 7.597979 7.599495 8.646080 -0.566632 34.705750 0.51005289E+03 0.12062230E+05 8.334809 6.894215 0.687067 2.270252 0.997874 27.347897 70.555226 0.741153 0.349451 -1.150385 -0.000135 0.009348 -0.035950 0.037146 0.044279 0.017314 -0.022851 0.021597 -0.184556 -0.075142 -0.001197 0.076338 9.337783 12.788398 5.064806 -0.454845 9.348779 0.265391 5.876173 -0.000008 105 O 5.162925 8.410926 14.768355 -0.590061 33.863870 0.55652253E+03 0.13492505E+05 8.201411 7.266910 0.453451 2.178724 0.996959 28.372617 74.859953 0.709983 0.355835 -1.141687 0.014843 -0.029491 0.005649 0.033495 -0.044694 -0.024783 -0.042649 -0.047871 -0.116070 -0.080443 0.004543 0.075900 8.653894 7.561388 -2.193065 2.101228 10.910583 -2.512678 7.489712 -0.000002 106 O 5.876500 6.348881 15.136571 -0.579080 33.904106 0.51077663E+03 0.12056963E+05 8.107988 6.861171 1.132654 2.403200 0.999202 27.521504 70.427243 0.750762 0.345618 -1.156112 -0.005169 0.029635 -0.029451 0.042099 0.027757 -0.096130 0.020226 -0.073474 -0.149172 -0.134426 0.058741 0.075684 8.801817 6.179976 0.671457 0.151990 14.027300 2.783912 6.198177 -0.000003 107 O 7.456271 1.632138 15.569204 -0.566029 36.577779 0.61796652E+03 0.15387987E+05 8.752998 7.776451 0.192488 2.112152 0.994603 28.091944 75.250243 0.670286 0.366969 -1.132310 -0.000980 -0.016544 0.006015 0.017631 -0.053295 0.022725 0.039876 0.025904 0.042985 -0.083212 0.032922 0.050290 9.285053 10.119725 0.330270 2.312590 6.746394 -2.045544 10.989041 -0.000000 108 O 0.797021 1.962505 0.408580 -0.566632 34.705745 0.51005287E+03 0.12062230E+05 8.334808 6.894215 0.687067 2.270252 0.997874 27.347896 70.555224 0.741153 0.349451 -1.150385 0.000135 -0.009348 -0.035950 0.037146 0.044279 -0.017314 0.022851 0.021597 -0.184556 -0.075142 -0.001197 0.076338 9.337782 12.788395 5.064805 0.454845 9.348778 -0.265391 5.876173 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000124 The total net atomic charge of the unit cell is 0.000005 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= 2080 The rms potential error without charges in kcal/mol is= 5.05924 The rms potential error with partial charges in kcal/mol is= 0.78303 The RRMSE value at monopole order= 0.15477 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76672 The RRMSE value at monopole order with cloud penetration is= 0.15155 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41034 The RRMSE value at dipole order= 0.08111 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39795 The RRMSE value at dipole order with cloud penetration= 0.07866 ****************************************************** 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.