156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.714000 0.000000 0.000000 }, { 0.000000 14.233000 0.000000 }, { 0.000000 0.000000 17.313000 }] Cd 0.171493 9.042510 0.298303 0.868433 Cd 0.171493 5.190490 17.014697 0.868433 Cd 11.542507 12.306990 8.954803 0.868433 Cd 11.542507 1.926010 8.358197 0.868433 H 2.734048 8.823037 2.229914 0.100851 H 2.786761 8.972483 15.676922 0.098594 H 5.060448 9.073538 15.626714 0.130702 H 4.977279 8.936901 2.280122 0.122851 H -0.010543 4.397997 4.345563 0.121477 H 9.307944 10.001529 16.023181 0.095040 H 7.045971 9.917554 15.912378 0.130032 H 7.072913 7.896468 2.049859 0.126759 H 9.354800 7.950554 2.004845 0.100679 H 0.458017 6.836110 7.480947 0.134616 H 0.450989 8.343385 3.782890 0.132317 H 0.821151 9.776648 5.792930 0.333276 H 0.639584 9.210174 7.157194 0.349061 H 2.734048 5.409963 15.083086 0.100851 H 2.786761 5.260517 1.636078 0.098594 H 5.060448 5.159463 1.686286 0.130702 H 4.977279 5.296099 15.032878 0.122851 H -0.010543 9.835003 12.967437 0.121477 H 9.307944 4.231471 1.289819 0.095040 H 7.045971 4.315446 1.400622 0.130032 H 7.072913 6.336532 15.263141 0.126759 H 9.354800 6.282446 15.308155 0.100679 H 0.458017 7.396890 9.832053 0.134616 H 0.450989 5.889615 13.530110 0.132317 H 0.821151 4.456352 11.520070 0.333276 H 0.639584 5.022826 10.155806 0.349061 H 8.979952 12.526463 10.886414 0.100851 H 8.927239 12.377017 7.020422 0.098594 H 6.653552 12.275963 6.970214 0.130702 H 6.736721 12.412599 10.936622 0.122851 H 0.010543 2.718503 13.002063 0.121477 H 2.406056 11.347971 7.366681 0.095040 H 4.668029 11.431946 7.255878 0.130032 H 4.641087 13.453032 10.706359 0.126759 H 2.359200 13.398946 10.661345 0.100679 H 11.255983 0.280390 16.137447 0.134616 H 11.263011 13.006115 12.439391 0.132317 H 10.892849 11.572852 14.449430 0.333276 H 11.074416 12.139326 15.813694 0.349061 H 8.979952 1.706537 6.426586 0.100851 H 8.927239 1.855983 10.292578 0.098594 H 6.653552 1.957038 10.342786 0.130702 H 6.736721 1.820401 6.376378 0.122851 H 0.010543 11.514497 4.310937 0.121477 H 2.406056 2.885029 9.946319 0.095040 H 4.668029 2.801054 10.057122 0.130032 H 4.641087 0.779968 6.606641 0.126759 H 2.359200 0.834054 6.651655 0.100679 H 11.255983 13.952610 1.175553 0.134616 H 11.263011 1.226885 4.873609 0.132317 H 10.892849 2.660148 2.863570 0.333276 H 11.074416 2.093674 1.499306 0.349061 C 3.193236 8.892778 1.424860 0.110699 C 3.241264 8.978176 16.487170 0.094208 C 4.608288 9.013759 16.438694 -0.195824 C 4.552060 8.929784 1.452561 -0.193431 C 5.307613 8.956827 0.347991 0.113087 C 0.138225 6.121613 2.378806 0.570152 C 6.771863 8.971060 0.328947 0.105384 C -0.021085 5.259094 4.693554 -0.190008 C 8.852270 9.547496 16.694926 0.109908 C 7.485246 9.537533 16.639524 -0.191737 C 11.600374 4.268477 6.947707 0.573580 C 7.512188 8.331998 1.355608 -0.197995 C 8.882726 8.361888 1.317519 0.102707 C 11.619117 5.448392 6.054356 -0.012731 C 0.262394 6.737902 6.577209 -0.229718 C 0.294021 7.631735 4.359413 -0.243234 C 0.315107 7.838113 5.732334 0.330828 C 0.039828 6.357881 3.836561 -0.033351 C 3.193236 5.340222 15.888140 0.110699 C 3.241264 5.254824 0.825830 0.094208 C 4.608288 5.219241 0.874307 -0.195824 C 4.552060 5.303216 15.860439 -0.193431 C 5.307613 5.276173 16.965009 0.113087 C 0.138225 8.111387 14.934194 0.570152 C 6.771863 5.261940 16.984053 0.105384 C -0.021085 8.973907 12.619446 -0.190008 C 8.852270 4.685504 0.618074 0.109908 C 7.485246 4.695467 0.673476 -0.191737 C 11.600374 9.964523 10.365293 0.573579 C 7.512188 5.901002 15.957392 -0.197995 C 8.882726 5.871113 15.995481 0.102706 C 11.619117 8.784608 11.258644 -0.012731 C 0.262394 7.495098 10.735791 -0.229718 C 0.294021 6.601265 12.953587 -0.243234 C 0.315107 6.394887 11.580666 0.330828 C 0.039828 7.875119 13.476439 -0.033351 C 8.520764 12.456722 10.081360 0.110699 C 8.472736 12.371324 7.830670 0.094208 C 7.105712 12.335741 7.782194 -0.195824 C 7.161940 12.419716 10.109061 -0.193431 C 6.406387 12.392673 9.004491 0.113087 C 11.575775 0.994887 11.035306 0.570152 C 4.942137 12.378440 8.985447 0.105384 C 0.021085 1.857407 13.350054 -0.190008 C 2.861730 11.802004 8.038426 0.109908 C 4.228754 11.811967 7.983024 -0.191737 C 0.113626 2.848023 15.604207 0.573579 C 4.201812 13.017502 10.012108 -0.197995 C 2.831274 12.987613 9.974019 0.102707 C 0.094883 1.668108 14.710856 -0.012731 C 11.451606 0.378598 15.233709 -0.229719 C 11.419979 13.717765 13.015913 -0.243234 C 11.398893 13.511387 14.388834 0.330827 C 11.674172 0.758619 12.493061 -0.033351 C 8.520764 1.776278 7.231640 0.110699 C 8.472736 1.861676 9.482330 0.094208 C 7.105712 1.897259 9.530807 -0.195824 C 7.161940 1.813284 7.203939 -0.193431 C 6.406387 1.840327 8.308509 0.113087 C 11.575775 13.238113 6.277694 0.570152 C 4.942137 1.854560 8.327553 0.105384 C 0.021085 12.375594 3.962946 -0.190008 C 2.861730 2.430996 9.274574 0.109908 C 4.228754 2.421033 9.329976 -0.191737 C 0.113626 11.384977 1.708793 0.573579 C 4.201812 1.215498 7.300892 -0.197995 C 2.831274 1.245388 7.338981 0.102706 C 0.094883 12.564892 2.602144 -0.012731 C 11.451606 13.854402 2.079291 -0.229719 C 11.419979 0.515235 4.297087 -0.243234 C 11.398893 0.721613 2.924166 0.330827 C 11.674172 13.474381 4.819939 -0.033351 N 2.493911 8.949710 0.301246 -0.195851 N 9.575024 8.958250 0.327216 -0.201870 N 0.634899 9.110543 6.303663 -0.741963 N 2.493911 5.283290 17.011754 -0.195851 N 9.575024 5.274750 16.985784 -0.201870 N 0.634899 5.122457 11.009337 -0.741963 N 9.220089 12.399790 8.957746 -0.195851 N 2.138976 12.391250 8.983716 -0.201870 N 11.079101 12.238957 14.960163 -0.741963 N 9.220089 1.833210 8.355254 -0.195851 N 2.138976 1.841750 8.329284 -0.201870 N 11.079101 1.994043 2.352837 -0.741963 O 0.165167 7.080917 1.561633 -0.610926 O 0.142911 4.927465 1.968488 -0.551720 O -0.009371 4.422193 8.201168 -0.598917 O 11.458635 3.158303 6.447361 -0.565961 O 0.165167 7.152083 15.751367 -0.610926 O 0.142911 9.305535 15.344512 -0.551720 O -0.009371 9.810807 9.111832 -0.598917 O 11.458635 11.074697 10.865639 -0.565961 O 11.548833 0.035583 10.218133 -0.610926 O 11.571089 2.189035 10.624988 -0.551720 O 0.009371 2.694307 16.857668 -0.598917 O 0.255365 3.958197 15.103861 -0.565961 O 11.548833 -0.035582 7.094867 -0.610926 O 11.571089 12.043965 6.688012 -0.551720 O 0.009371 11.538693 0.455332 -0.598917 O 0.255365 10.274803 2.209139 -0.565961 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 0.171493 9.042510 0.298303 0.868433 192.313738 0.44563446E+04 0.17075963E+06 26.456795 21.741885 0.920261 1.984526 0.998359 79.892423 216.175531 0.401840 0.397784 -1.181748 0.001447 -0.025753 0.023388 0.034818 0.009096 0.002253 -0.044731 -0.245835 0.253962 -0.165643 0.038170 0.127474 33.452532 38.723374 -0.764832 -0.091814 32.927397 7.322719 28.706824 0.000001 2 Cd 0.171493 5.190490 17.014697 0.868433 192.313731 0.44563446E+04 0.17075963E+06 26.456794 21.741885 0.920261 1.984526 0.998359 79.892422 216.175528 0.401840 0.397784 -1.181748 0.001447 0.025753 -0.023388 0.034818 -0.009096 -0.002253 -0.044731 -0.245835 0.253962 -0.165643 0.038170 0.127474 33.452530 38.723372 0.764832 0.091814 32.927393 7.322719 28.706824 0.000001 3 Cd 11.542507 12.306990 8.954803 0.868433 192.313729 0.44563446E+04 0.17075963E+06 26.456794 21.741885 0.920261 1.984526 0.998359 79.892422 216.175528 0.401840 0.397784 -1.181748 -0.001447 0.025753 0.023388 0.034818 0.009096 -0.002253 0.044731 -0.245835 0.253962 -0.165643 0.038170 0.127474 33.452529 38.723371 -0.764832 0.091813 32.927396 -7.322718 28.706820 0.000001 4 Cd 11.542507 1.926010 8.358197 0.868433 192.313733 0.44563444E+04 0.17075962E+06 26.456794 21.741885 0.920261 1.984526 0.998359 79.892421 216.175526 0.401840 0.397784 -1.181748 -0.001447 -0.025753 -0.023388 0.034818 -0.009096 0.002253 0.044731 -0.245835 0.253962 -0.165643 0.038170 0.127474 33.452530 38.723368 0.764832 -0.091814 32.927397 -7.322714 28.706825 0.000001 5 H 2.734048 8.823037 2.229914 0.100851 1.138684 0.79539938E+01 0.77496085E+02 1.766106 1.620214 -0.931616 2.439190 0.998328 3.394182 9.278071 0.507950 1.237631 -0.719287 -0.022900 -0.004336 0.042466 0.048442 0.003224 -0.001191 -0.002685 0.020344 0.049250 -0.019052 0.002288 0.016764 1.855223 2.003717 0.012527 -0.624520 1.395340 -0.015364 2.166613 0.000001 6 H 2.786761 8.972483 15.676922 0.098594 1.146796 0.82024054E+01 0.80348084E+02 1.758023 1.633501 -0.870321 2.463928 0.999041 3.396308 9.239227 0.512558 1.219913 -0.723547 -0.020488 0.000410 -0.043384 0.047980 0.002774 -0.000567 0.000194 0.012893 0.055947 -0.016345 -0.002319 0.018664 1.827431 2.004048 0.003638 0.586289 1.365743 -0.001261 2.112504 0.000001 7 H 5.060448 9.073538 15.626714 0.130702 1.028375 0.74734129E+01 0.70638475E+02 1.555631 1.502549 -0.854497 2.481200 0.999422 3.092329 7.934114 0.572024 1.132843 -0.746300 0.014185 0.004490 -0.032889 0.036098 0.000143 -0.000708 -0.002850 0.020486 0.045824 -0.018124 0.002566 0.015558 1.554567 1.692102 0.049856 -0.268671 1.254116 -0.059032 1.717483 0.000001 8 H 4.977279 8.936901 2.280122 0.122851 1.035080 0.75290376E+01 0.71184517E+02 1.552394 1.499783 -0.845640 2.481465 0.999348 3.101889 7.919088 0.578244 1.120337 -0.749549 0.013654 0.004356 0.030973 0.034128 0.002158 0.000469 0.001049 0.021296 0.039729 -0.017518 0.004207 0.013311 1.547478 1.626586 -0.010161 0.244392 1.227610 0.064230 1.788239 0.000002 9 H -0.010543 4.397997 4.345563 0.121477 1.098558 0.79977960E+01 0.78856158E+02 1.774694 1.662889 -1.329494 2.247353 0.994825 3.691423 10.506166 0.479130 1.296544 -0.703524 0.008517 -0.035718 -0.012424 0.038764 -0.002127 0.000700 0.006924 -0.019530 -0.017311 -0.008989 -0.006121 0.015109 1.841309 1.343763 0.055881 0.006252 2.338868 0.198357 1.841297 0.000001 10 H 9.307944 10.001529 16.023181 0.095040 1.184172 0.82633917E+01 0.81866105E+02 1.857074 1.682142 -1.020841 2.392826 0.997316 3.605118 10.172317 0.481462 1.284098 -0.707608 0.021974 0.024786 -0.032204 0.046198 0.004348 0.001030 -0.011241 0.015812 0.021947 -0.017678 0.005018 0.012660 1.976911 2.090158 0.418557 -0.551964 1.817797 -0.466985 2.022777 0.000001 11 H 7.045971 9.917554 15.912378 0.130032 1.032477 0.74561433E+01 0.70530096E+02 1.570869 1.509511 -0.836450 2.491061 0.999526 3.089096 7.964111 0.565010 1.146013 -0.743137 -0.014700 0.014974 -0.027829 0.034854 -0.000691 0.000968 -0.011815 0.012488 0.021786 -0.015903 0.002487 0.013416 1.572938 1.680220 -0.088786 0.241373 1.394654 -0.265935 1.643938 0.000002 12 H 7.072913 7.896468 2.049859 0.126759 1.092132 0.82420324E+01 0.80207938E+02 1.653880 1.606793 -0.863780 2.475748 0.999307 3.207839 8.479938 0.535804 1.174673 -0.736113 -0.013529 -0.018021 0.029117 0.036818 0.001002 0.000549 -0.014893 0.012191 0.020984 -0.018408 0.002660 0.015748 1.644960 1.764600 0.142743 -0.242802 1.485236 -0.211830 1.685043 0.000001 13 H 9.354800 7.950554 2.004845 0.100679 1.145118 0.82205847E+01 0.81259063E+02 1.814653 1.679730 -0.941251 2.434459 0.998169 3.513976 9.873304 0.481426 1.287085 -0.707869 0.022477 -0.019093 0.038730 0.048681 0.001370 0.000779 -0.013494 0.007901 0.021189 -0.015693 0.000573 0.015119 1.895880 2.063507 -0.308393 0.555179 1.635223 -0.325860 1.988908 0.000001 14 H 0.458017 6.836110 7.480947 0.134616 1.074364 0.76449711E+01 0.74637286E+02 1.771060 1.644770 -1.121830 2.361458 0.996393 3.521057 10.018074 0.472781 1.326984 -0.698467 0.011186 0.005738 0.032338 0.034695 0.003775 0.008299 0.004111 -0.007870 0.017537 -0.011183 -0.001290 0.012473 1.846675 1.336189 0.048014 0.147817 1.676796 0.079670 2.527041 0.000001 15 H 0.450989 8.343385 3.782890 0.132317 0.994907 0.69103623E+01 0.66262612E+02 1.716710 1.586893 -1.321685 2.259088 0.994376 3.691063 10.657789 0.467426 1.366551 -0.688334 0.005680 0.027700 -0.019725 0.034477 0.005253 -0.000879 0.003284 -0.013181 0.008623 -0.010156 0.001699 0.008458 1.803177 1.370311 0.106349 -0.081628 2.061106 -0.409827 1.978116 0.000000 16 H 0.821151 9.776648 5.792930 0.333276 0.585821 0.35979757E+01 0.29525954E+02 1.263296 1.191669 -1.188822 2.441109 0.999830 2.553031 6.987787 0.504285 1.480076 -0.669724 0.000291 0.017267 -0.017932 0.024895 0.012493 -0.002131 0.000876 -0.032101 0.060302 -0.030495 0.010288 0.020207 1.311579 1.036678 0.095811 -0.026301 1.605719 -0.187453 1.292341 0.000000 17 H 0.639584 9.210174 7.157194 0.349061 0.562211 0.33375028E+01 0.27082668E+02 1.255576 1.165670 -1.446043 2.320640 0.997839 2.658541 7.416749 0.494396 1.526725 -0.659544 -0.005821 0.001650 0.019240 0.020169 0.008319 0.000908 -0.002289 -0.040533 0.005210 -0.022848 0.001589 0.021259 1.322531 0.998355 0.033114 -0.009960 1.224614 0.181973 1.744625 0.000000 18 H 2.734048 5.409963 15.083086 0.100851 1.138684 0.79539926E+01 0.77496070E+02 1.766106 1.620214 -0.931616 2.439190 0.998328 3.394182 9.278071 0.507950 1.237631 -0.719287 -0.022900 0.004336 -0.042466 0.048442 -0.003224 0.001191 -0.002685 0.020344 0.049250 -0.019052 0.002288 0.016764 1.855223 2.003717 -0.012527 0.624520 1.395340 -0.015364 2.166613 0.000001 19 H 2.786761 5.260517 1.636078 0.098594 1.146796 0.82024053E+01 0.80348086E+02 1.758023 1.633501 -0.870321 2.463928 0.999041 3.396308 9.239228 0.512558 1.219914 -0.723547 -0.020488 -0.000410 0.043384 0.047980 -0.002774 0.000567 0.000194 0.012893 0.055947 -0.016345 -0.002319 0.018664 1.827431 2.004048 -0.003638 -0.586289 1.365743 -0.001261 2.112504 0.000001 20 H 5.060448 5.159463 1.686286 0.130702 1.028375 0.74734076E+01 0.70638417E+02 1.555631 1.502549 -0.854497 2.481200 0.999422 3.092329 7.934115 0.572024 1.132843 -0.746300 0.014185 -0.004490 0.032889 0.036098 -0.000143 0.000708 -0.002850 0.020486 0.045824 -0.018124 0.002566 0.015558 1.554567 1.692102 -0.049855 0.268671 1.254116 -0.059032 1.717482 0.000001 21 H 4.977279 5.296099 15.032878 0.122851 1.035080 0.75290376E+01 0.71184518E+02 1.552394 1.499783 -0.845640 2.481465 0.999348 3.101889 7.919088 0.578244 1.120337 -0.749549 0.013654 -0.004356 -0.030973 0.034128 -0.002158 -0.000469 0.001050 0.021296 0.039729 -0.017518 0.004207 0.013311 1.547478 1.626586 0.010161 -0.244392 1.227610 0.064230 1.788239 0.000002 22 H -0.010543 9.835003 12.967437 0.121477 1.098558 0.79977890E+01 0.78856075E+02 1.774693 1.662888 -1.329494 2.247353 0.994825 3.691423 10.506167 0.479130 1.296545 -0.703524 0.008517 0.035718 0.012424 0.038764 0.002127 -0.000700 0.006924 -0.019530 -0.017311 -0.008989 -0.006121 0.015109 1.841309 1.343763 -0.055881 -0.006252 2.338867 0.198357 1.841297 0.000001 23 H 9.307944 4.231471 1.289819 0.095040 1.184172 0.82633917E+01 0.81866105E+02 1.857074 1.682142 -1.020841 2.392826 0.997316 3.605118 10.172317 0.481462 1.284098 -0.707608 0.021974 -0.024786 0.032204 0.046198 -0.004348 -0.001030 -0.011241 0.015812 0.021947 -0.017678 0.005018 0.012660 1.976911 2.090158 -0.418557 0.551964 1.817797 -0.466985 2.022777 0.000001 24 H 7.045971 4.315446 1.400622 0.130032 1.032477 0.74561456E+01 0.70530127E+02 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27 H 0.458017 7.396890 9.832053 0.134616 1.074364 0.76449726E+01 0.74637297E+02 1.771060 1.644769 -1.121830 2.361458 0.996393 3.521057 10.018071 0.472782 1.326983 -0.698467 0.011186 -0.005738 -0.032338 0.034695 -0.003775 -0.008299 0.004111 -0.007870 0.017537 -0.011183 -0.001290 0.012473 1.846675 1.336188 -0.048014 -0.147817 1.676796 0.079670 2.527040 0.000001 28 H 0.450989 5.889615 13.530110 0.132317 0.994907 0.69103615E+01 0.66262604E+02 1.716710 1.586893 -1.321685 2.259088 0.994376 3.691063 10.657790 0.467425 1.366552 -0.688334 0.005680 -0.027700 0.019725 0.034477 -0.005253 0.000879 0.003284 -0.013181 0.008623 -0.010156 0.001699 0.008458 1.803177 1.370311 -0.106349 0.081628 2.061106 -0.409827 1.978116 0.000000 29 H 0.821151 4.456352 11.520070 0.333276 0.585820 0.35979752E+01 0.29525950E+02 1.263296 1.191669 -1.188822 2.441109 0.999830 2.553031 6.987788 0.504285 1.480077 -0.669724 0.000291 -0.017267 0.017932 0.024895 -0.012493 0.002131 0.000876 -0.032101 0.060302 -0.030495 0.010288 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2.247353 0.994825 3.691423 10.506166 0.479130 1.296545 -0.703524 -0.008517 0.035718 -0.012424 0.038764 -0.002127 -0.000700 -0.006924 -0.019530 -0.017311 -0.008989 -0.006121 0.015109 1.841309 1.343763 0.055881 -0.006252 2.338867 -0.198357 1.841296 0.000001 36 H 2.406056 11.347971 7.366681 0.095040 1.184172 0.82633913E+01 0.81866102E+02 1.857074 1.682142 -1.020842 2.392826 0.997316 3.605118 10.172318 0.481462 1.284099 -0.707608 -0.021974 -0.024786 -0.032204 0.046198 0.004348 -0.001030 0.011241 0.015812 0.021947 -0.017678 0.005018 0.012660 1.976911 2.090158 0.418557 0.551964 1.817797 0.466985 2.022777 0.000001 37 H 4.668029 11.431946 7.255878 0.130032 1.032477 0.74561421E+01 0.70530077E+02 1.570869 1.509511 -0.836450 2.491061 0.999526 3.089096 7.964109 0.565010 1.146013 -0.743138 0.014700 -0.014974 -0.027829 0.034854 -0.000691 -0.000968 0.011814 0.012488 0.021786 -0.015903 0.002487 0.013416 1.572937 1.680219 -0.088786 -0.241373 1.394654 0.265935 1.643938 0.000002 38 H 4.641087 13.453032 10.706359 0.126759 1.092131 0.82420318E+01 0.80207929E+02 1.653879 1.606793 -0.863780 2.475748 0.999307 3.207839 8.479937 0.535804 1.174672 -0.736113 0.013529 0.018021 0.029117 0.036818 0.001002 -0.000549 0.014893 0.012191 0.020984 -0.018408 0.002660 0.015748 1.644959 1.764600 0.142743 0.242802 1.485236 0.211829 1.685043 0.000001 39 H 2.359200 13.398946 10.661345 0.100679 1.145119 0.82205862E+01 0.81259077E+02 1.814653 1.679729 -0.941251 2.434459 0.998169 3.513977 9.873305 0.481426 1.287084 -0.707869 -0.022477 0.019093 0.038730 0.048681 0.001370 -0.000779 0.013494 0.007901 0.021189 -0.015693 0.000573 0.015119 1.895879 2.063507 -0.308392 -0.555180 1.635222 0.325859 1.988908 0.000001 40 H 11.255983 0.280390 16.137447 0.134616 1.074364 0.76449721E+01 0.74637293E+02 1.771060 1.644770 -1.121830 2.361458 0.996393 3.521057 10.018072 0.472782 1.326983 -0.698467 -0.011186 -0.005738 0.032338 0.034695 0.003775 -0.008299 -0.004111 -0.007870 0.017537 -0.011183 -0.001290 0.012473 1.846675 1.336189 0.048014 -0.147817 1.676796 -0.079670 2.527040 0.000001 41 H 11.263011 13.006115 12.439391 0.132317 0.994907 0.69103588E+01 0.66262571E+02 1.716710 1.586893 -1.321685 2.259088 0.994376 3.691063 10.657789 0.467426 1.366551 -0.688334 -0.005680 -0.027700 -0.019725 0.034477 0.005253 0.000879 -0.003284 -0.013181 0.008623 -0.010156 0.001699 0.008458 1.803177 1.370310 0.106349 0.081628 2.061106 0.409826 1.978115 0.000000 42 H 10.892849 11.572852 14.449430 0.333276 0.585820 0.35979724E+01 0.29525924E+02 1.263296 1.191669 -1.188822 2.441109 0.999830 2.553030 6.987787 0.504285 1.480078 -0.669724 -0.000291 -0.017267 -0.017932 0.024895 0.012493 0.002131 -0.000876 -0.032101 0.060302 -0.030495 0.010288 0.020207 1.311579 1.036678 0.095811 0.026301 1.605719 0.187453 1.292341 0.000000 43 H 11.074416 12.139326 15.813694 0.349061 0.562211 0.33375037E+01 0.27082677E+02 1.255576 1.165670 -1.446043 2.320640 0.997839 2.658541 7.416749 0.494396 1.526725 -0.659544 0.005821 -0.001650 0.019240 0.020169 0.008319 -0.000908 0.002289 -0.040533 0.005210 -0.022848 0.001589 0.021259 1.322531 0.998355 0.033114 0.009960 1.224614 -0.181973 1.744625 0.000000 44 H 8.979952 1.706537 6.426586 0.100851 1.138684 0.79539926E+01 0.77496070E+02 1.766106 1.620214 -0.931616 2.439190 0.998328 3.394182 9.278071 0.507950 1.237631 -0.719287 0.022900 -0.004336 -0.042466 0.048442 -0.003224 -0.001191 0.002685 0.020344 0.049250 -0.019052 0.002288 0.016764 1.855223 2.003717 -0.012527 -0.624520 1.395340 0.015364 2.166613 0.000001 45 H 8.927239 1.855983 10.292578 0.098594 1.146796 0.82024053E+01 0.80348082E+02 1.758023 1.633501 -0.870320 2.463928 0.999041 3.396308 9.239226 0.512558 1.219913 -0.723548 0.020488 0.000410 0.043384 0.047980 -0.002774 -0.000567 -0.000194 0.012893 0.055947 -0.016345 -0.002319 0.018664 1.827431 2.004047 -0.003638 0.586289 1.365743 0.001261 2.112503 0.000001 46 H 6.653552 1.957038 10.342786 0.130702 1.028375 0.74734050E+01 0.70638379E+02 1.555630 1.502548 -0.854497 2.481200 0.999422 3.092329 7.934112 0.572024 1.132842 -0.746300 -0.014185 0.004490 0.032889 0.036098 -0.000143 -0.000708 0.002850 0.020486 0.045824 -0.018124 0.002566 0.015558 1.554566 1.692101 -0.049856 -0.268671 1.254115 0.059032 1.717481 0.000001 47 H 6.736721 1.820401 6.376378 0.122851 1.035080 0.75290432E+01 0.71184586E+02 1.552395 1.499784 -0.845640 2.481465 0.999348 3.101890 7.919092 0.578244 1.120337 -0.749549 -0.013654 0.004356 -0.030973 0.034128 -0.002158 0.000469 -0.001050 0.021296 0.039728 -0.017518 0.004207 0.013311 1.547479 1.626587 0.010161 0.244393 1.227610 -0.064230 1.788240 0.000002 48 H 0.010543 11.514497 4.310937 0.121477 1.098558 0.79977966E+01 0.78856163E+02 1.774694 1.662889 -1.329494 2.247353 0.994825 3.691423 10.506165 0.479130 1.296544 -0.703524 -0.008517 -0.035718 0.012424 0.038764 0.002127 0.000700 -0.006924 -0.019530 -0.017311 -0.008989 -0.006121 0.015109 1.841309 1.343763 -0.055881 0.006252 2.338868 -0.198356 1.841297 0.000001 49 H 2.406056 2.885029 9.946319 0.095040 1.184172 0.82633921E+01 0.81866115E+02 1.857074 1.682142 -1.020842 2.392826 0.997316 3.605118 10.172319 0.481462 1.284099 -0.707608 -0.021974 0.024786 0.032204 0.046198 -0.004348 0.001030 0.011241 0.015812 0.021947 -0.017678 0.005018 0.012660 1.976911 2.090158 -0.418557 -0.551964 1.817797 0.466985 2.022778 0.000001 50 H 4.668029 2.801054 10.057122 0.130032 1.032477 0.74561444E+01 0.70530109E+02 1.570869 1.509511 -0.836450 2.491061 0.999526 3.089096 7.964111 0.565010 1.146013 -0.743138 0.014700 0.014974 0.027829 0.034854 0.000691 0.000968 0.011815 0.012488 0.021786 -0.015903 0.002487 0.013416 1.572938 1.680220 0.088786 0.241373 1.394654 0.265935 1.643939 0.000002 51 H 4.641087 0.779968 6.606641 0.126759 1.092132 0.82420348E+01 0.80207972E+02 1.653880 1.606794 -0.863780 2.475748 0.999307 3.207839 8.479940 0.535804 1.174673 -0.736113 0.013529 -0.018021 -0.029117 0.036818 -0.001002 0.000549 0.014893 0.012191 0.020983 -0.018408 0.002660 0.015748 1.644960 1.764601 -0.142743 -0.242803 1.485237 0.211830 1.685044 0.000001 52 H 2.359200 0.834054 6.651655 0.100679 1.145119 0.82205893E+01 0.81259116E+02 1.814653 1.679730 -0.941252 2.434459 0.998169 3.513977 9.873306 0.481426 1.287085 -0.707869 -0.022477 -0.019093 -0.038730 0.048681 -0.001370 0.000779 0.013494 0.007901 0.021189 -0.015693 0.000573 0.015119 1.895880 2.063507 0.308393 0.555179 1.635223 0.325860 1.988909 0.000001 53 H 11.255983 13.952610 1.175553 0.134616 1.074364 0.76449716E+01 0.74637289E+02 1.771060 1.644770 -1.121830 2.361458 0.996393 3.521057 10.018073 0.472782 1.326984 -0.698467 -0.011186 0.005738 -0.032338 0.034695 -0.003775 0.008299 -0.004111 -0.007870 0.017537 -0.011183 -0.001290 0.012473 1.846675 1.336189 -0.048014 0.147817 1.676796 -0.079670 2.527040 0.000001 54 H 11.263011 1.226885 4.873609 0.132317 0.994906 0.69103580E+01 0.66262563E+02 1.716710 1.586893 -1.321685 2.259088 0.994376 3.691063 10.657790 0.467425 1.366552 -0.688334 -0.005680 0.027700 0.019725 0.034477 -0.005253 -0.000879 -0.003284 -0.013181 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-1.095641 0.147145 -0.003350 0.011174 0.147606 -0.006055 -0.001327 0.022449 -0.122366 0.173913 -0.090468 0.019390 0.071078 9.725841 13.445492 0.413195 -0.131883 6.967818 2.393660 8.764212 0.000001 137 N 11.079101 12.238957 14.960163 -0.741963 42.627482 0.53407273E+03 0.13074369E+05 10.294973 7.446837 -0.215335 1.922185 0.997096 32.103253 90.857530 0.642556 0.389381 -1.094169 0.065386 0.074741 -0.039527 0.106883 0.059321 0.009749 -0.005673 -0.318266 0.291427 -0.218757 0.096889 0.121868 13.059682 5.989692 2.235234 -0.777034 20.488929 -5.622200 12.700423 0.000001 138 N 9.220089 1.833210 8.355254 -0.195851 32.760014 0.49327845E+03 0.11748434E+05 8.607197 7.238734 0.018563 2.051719 0.997007 26.935512 73.345556 0.645586 0.398350 -1.096270 -0.149150 0.015730 -0.002559 0.149999 0.003293 -0.008070 0.003093 -0.107766 0.213721 -0.090017 0.018212 0.071804 9.760714 14.127461 0.454279 -0.303663 5.127026 -0.212963 10.027655 0.000001 139 N 2.138976 1.841750 8.329284 -0.201870 33.032732 0.50311450E+03 0.12048531E+05 8.650953 7.311004 -0.032957 2.031815 0.996832 27.142196 74.242623 0.641978 0.398399 -1.095641 0.147145 0.003350 -0.011174 0.147606 0.006055 0.001327 0.022449 -0.122366 0.173913 -0.090468 0.019390 0.071078 9.725839 13.445490 -0.413194 0.131882 6.967816 2.393659 8.764213 0.000001 140 N 11.079101 1.994043 2.352837 -0.741963 42.627479 0.53407272E+03 0.13074368E+05 10.294972 7.446837 -0.215335 1.922185 0.997096 32.103252 90.857526 0.642556 0.389381 -1.094169 0.065386 -0.074741 0.039527 0.106883 -0.059321 -0.009749 -0.005673 -0.318266 0.291427 -0.218757 0.096889 0.121868 13.059681 5.989692 -2.235234 0.777034 20.488929 -5.622200 12.700421 0.000001 141 O 0.165167 7.080917 1.561633 -0.610926 48.555526 0.71512241E+03 0.18493784E+05 10.675734 8.386539 -0.056148 2.013078 0.993477 29.442309 80.721534 0.642162 0.368822 -1.129390 -0.002406 -0.009397 0.028023 0.029655 -0.003756 0.008172 -0.053636 0.008144 -0.076210 -0.064893 0.015129 0.049764 12.869022 8.093986 -0.136573 -0.030604 15.317788 -5.823689 15.195293 0.000001 142 O 0.142911 4.927465 1.968488 -0.551720 37.861929 0.56704161E+03 0.13821693E+05 9.027792 7.417699 0.220407 2.128677 0.993549 27.662846 73.351061 0.690566 0.363877 -1.134533 0.000777 0.013947 0.001552 0.014054 0.009238 0.004675 0.048229 -0.006188 -0.080598 -0.058072 0.007707 0.050365 10.484906 6.536994 0.450044 0.006376 13.706972 2.969397 11.210752 0.000001 143 O -0.009371 4.422193 8.201168 -0.598917 37.170338 0.54387086E+03 0.13098259E+05 8.846820 7.189910 0.630914 2.240393 0.997382 28.182113 73.890123 0.713520 0.356437 -1.142244 -0.011595 -0.002157 -0.019433 0.022732 -0.001864 0.006953 0.005440 0.068333 0.224133 -0.071790 -0.003724 0.075515 10.331673 5.551162 0.200099 0.852706 8.949000 -0.651690 16.494857 0.000001 144 O 11.458635 3.158303 6.447361 -0.565961 37.910098 0.54307458E+03 0.13090925E+05 9.016751 7.216617 0.361053 2.166514 0.996223 27.625007 72.763795 0.706572 0.359616 -1.138263 0.011332 0.024955 0.017804 0.032683 0.006145 -0.016930 0.013396 -0.023245 -0.147410 -0.055742 0.016948 0.038795 10.759318 6.153770 1.554806 0.098018 17.554794 -0.398118 8.569391 0.000001 145 O 0.165167 7.152083 15.751367 -0.610926 48.555524 0.71512241E+03 0.18493784E+05 10.675734 8.386539 -0.056148 2.013078 0.993477 29.442309 80.721534 0.642162 0.368822 -1.129390 -0.002406 0.009397 -0.028023 0.029655 0.003756 -0.008172 -0.053636 0.008144 -0.076210 -0.064893 0.015129 0.049764 12.869022 8.093987 0.136574 0.030604 15.317787 -5.823688 15.195292 0.000000 146 O 0.142911 9.305535 15.344512 -0.551720 37.861930 0.56704160E+03 0.13821692E+05 9.027792 7.417699 0.220408 2.128677 0.993549 27.662846 73.351060 0.690566 0.363877 -1.134533 0.000777 -0.013947 -0.001552 0.014054 -0.009238 -0.004675 0.048229 -0.006188 -0.080598 -0.058072 0.007707 0.050365 10.484906 6.536994 -0.450044 -0.006376 13.706973 2.969397 11.210752 0.000001 147 O -0.009371 9.810807 9.111832 -0.598917 37.170338 0.54387088E+03 0.13098259E+05 8.846820 7.189911 0.630914 2.240393 0.997382 28.182113 73.890124 0.713520 0.356437 -1.142244 -0.011595 0.002157 0.019433 0.022732 0.001864 -0.006953 0.005440 0.068333 0.224133 -0.071790 -0.003724 0.075515 10.331673 5.551162 -0.200100 -0.852706 8.949000 -0.651690 16.494857 0.000001 148 O 11.458635 11.074697 10.865639 -0.565961 37.910098 0.54307462E+03 0.13090926E+05 9.016751 7.216617 0.361053 2.166514 0.996223 27.625007 72.763798 0.706572 0.359616 -1.138263 0.011332 -0.024955 -0.017804 0.032683 -0.006145 0.016930 0.013396 -0.023245 -0.147409 -0.055742 0.016948 0.038795 10.759318 6.153771 -1.554806 -0.098018 17.554792 -0.398118 8.569392 0.000001 149 O 11.548833 0.035583 10.218133 -0.610926 48.555522 0.71512240E+03 0.18493784E+05 10.675733 8.386539 -0.056148 2.013078 0.993477 29.442309 80.721534 0.642162 0.368822 -1.129390 0.002406 0.009397 0.028023 0.029655 -0.003756 -0.008172 0.053636 0.008144 -0.076210 -0.064893 0.015129 0.049764 12.869021 8.093986 -0.136573 0.030604 15.317786 5.823688 15.195290 0.000001 150 O 11.571089 2.189035 10.624988 -0.551720 37.861930 0.56704161E+03 0.13821693E+05 9.027792 7.417699 0.220407 2.128677 0.993549 27.662846 73.351061 0.690566 0.363877 -1.134533 -0.000777 -0.013947 0.001552 0.014054 0.009238 -0.004675 -0.048229 -0.006188 -0.080598 -0.058072 0.007707 0.050365 10.484907 6.536994 0.450044 -0.006376 13.706973 -2.969397 11.210752 0.000001 151 O 0.009371 2.694307 16.857668 -0.598917 37.170332 0.54387078E+03 0.13098257E+05 8.846819 7.189910 0.630914 2.240393 0.997382 28.182111 73.890117 0.713520 0.356437 -1.142244 0.011595 0.002157 -0.019433 0.022732 -0.001864 -0.006953 -0.005440 0.068333 0.224133 -0.071790 -0.003724 0.075514 10.331672 5.551162 0.200100 -0.852706 8.948999 0.651690 16.494855 0.000001 152 O 0.255365 3.958197 15.103861 -0.565961 37.910099 0.54307462E+03 0.13090926E+05 9.016751 7.216617 0.361053 2.166514 0.996223 27.625007 72.763798 0.706572 0.359616 -1.138263 -0.011332 -0.024955 0.017804 0.032683 0.006145 0.016930 -0.013396 -0.023245 -0.147410 -0.055742 0.016948 0.038795 10.759319 6.153771 1.554806 -0.098018 17.554793 0.398117 8.569392 0.000001 153 O 11.548833 -0.035582 7.094867 -0.610926 48.555545 0.71512285E+03 0.18493798E+05 10.675737 8.386541 -0.056148 2.013078 0.993477 29.442309 80.721534 0.642161 0.368822 -1.129390 0.002406 -0.009397 -0.028023 0.029655 0.003756 0.008172 0.053636 0.008144 -0.076210 -0.064893 0.015129 0.049764 12.869026 8.093990 0.136574 -0.030604 15.317796 5.823693 15.195292 0.000001 154 O 11.571089 12.043965 6.688012 -0.551720 37.861928 0.56704157E+03 0.13821692E+05 9.027791 7.417698 0.220407 2.128677 0.993549 27.662846 73.351058 0.690566 0.363877 -1.134533 -0.000777 0.013947 -0.001552 0.014054 -0.009238 0.004675 -0.048229 -0.006188 -0.080598 -0.058072 0.007707 0.050365 10.484906 6.536994 -0.450044 0.006376 13.706971 -2.969398 11.210752 0.000001 155 O 0.009371 11.538693 0.455332 -0.598917 37.170342 0.54387092E+03 0.13098261E+05 8.846821 7.189911 0.630914 2.240393 0.997382 28.182113 73.890127 0.713519 0.356437 -1.142244 0.011595 -0.002157 0.019433 0.022732 0.001864 0.006953 -0.005440 0.068333 0.224133 -0.071790 -0.003724 0.075515 10.331674 5.551163 -0.200099 0.852706 8.949001 0.651691 16.494859 0.000001 156 O 0.255365 10.274803 2.209139 -0.565961 37.910101 0.54307463E+03 0.13090926E+05 9.016751 7.216617 0.361053 2.166514 0.996223 27.625008 72.763799 0.706572 0.359616 -1.138263 -0.011332 0.024955 -0.017804 0.032683 -0.006145 -0.016930 -0.013396 -0.023245 -0.147410 -0.055742 0.016948 0.038795 10.759319 6.153771 -1.554806 0.098018 17.554794 0.398117 8.569391 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000187 The total net atomic charge of the unit cell is 0.000007 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= 208728 The rms potential error without charges in kcal/mol is= 7.52766 The rms potential error with partial charges in kcal/mol is= 0.57399 The RRMSE value at monopole order= 0.07625 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57359 The RRMSE value at monopole order with cloud penetration is= 0.07620 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44545 The RRMSE value at dipole order= 0.05917 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43259 The RRMSE value at dipole order with cloud penetration= 0.05747 ****************************************************** 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.