116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.646200 0.000000 0.000000 }, { 0.000000 13.159800 0.000000 }, { -1.310579 -6.580029 13.774729 }] Cu 7.557894 2.689920 7.975293 0.733151 Cu 4.100827 9.269840 5.799436 0.731162 Cu -0.222273 3.889851 5.799436 0.733175 Cu 3.234794 -2.690069 7.975293 0.731181 H 6.107514 3.295114 10.634091 0.090433 H 4.744890 2.363386 12.187880 0.125348 H 5.310056 -1.141052 10.391656 0.129759 H 6.660783 -0.107994 8.890210 0.096234 H 3.971071 -1.158179 12.433070 0.100405 H 5.575972 0.480280 5.633864 0.145054 H 4.768757 0.177617 4.330775 0.129965 H 3.600541 1.521212 6.540241 0.101192 H 2.919486 1.339620 5.137974 0.102312 H 3.775558 3.512301 5.300516 0.144104 H 4.518627 2.749043 4.151703 0.131608 H 5.551207 9.875085 3.140638 0.093400 H 6.913831 8.943385 1.586849 0.126467 H 6.348665 5.438914 3.383073 0.132157 H 4.997938 6.471944 4.884519 0.094790 H 7.687650 5.421825 1.341659 0.100947 H 6.082749 7.060156 8.140865 0.145376 H 6.889964 6.757469 9.443954 0.127695 H -0.588020 8.101105 7.234488 0.101399 H 0.093035 7.919487 8.636755 0.103501 H -0.763037 -3.067629 8.474213 0.145306 H 7.140094 -3.830908 9.623026 0.130268 H 1.228107 3.284657 3.140638 0.090443 H 2.590731 4.216385 1.586849 0.125357 H 2.025565 7.720823 3.383073 0.129765 H 0.674838 6.687765 4.884519 0.096241 H 3.364550 7.737950 1.341659 0.100405 H 1.759649 6.099491 8.140865 0.145053 H 2.566864 6.402154 9.443954 0.129965 H 3.735080 5.058559 7.234488 0.101188 H 4.416135 5.240151 8.636755 0.102314 H 3.560063 3.067470 8.474213 0.144105 H 2.816994 3.830728 9.623026 0.131607 H 1.784414 -3.295314 10.634091 0.093400 H 0.421790 -2.363614 12.187880 0.126467 H 0.986956 1.140857 10.391656 0.132159 H 2.337683 0.107827 8.890210 0.094789 H -0.352029 1.157946 12.433070 0.100945 H 1.252872 -0.480385 5.633864 0.145376 H 0.445657 -0.177698 4.330775 0.127694 H 7.923641 -1.521334 6.540241 0.101403 H 7.242586 -1.339716 5.137974 0.103500 H 8.098658 9.647400 5.300516 0.145304 H 0.195527 10.410679 4.151703 0.130266 C 5.940775 2.380509 10.587257 0.093464 C 5.122781 1.834368 11.523938 -0.182262 C 4.865782 0.489437 11.471594 0.120204 C 5.459999 -0.226447 10.460529 -0.176533 C 6.267145 0.397336 9.565172 0.105805 C 4.028371 -0.230413 12.457865 0.036594 C 4.264806 -1.056787 5.865280 0.657082 C 4.691977 0.273674 5.292251 -0.332083 C 3.770176 1.472529 5.584275 -0.128470 C 4.391699 2.787198 5.113179 -0.327446 C 5.727484 3.091183 5.777121 0.653803 C 5.717946 8.960478 3.187472 0.086018 C 6.535940 8.414355 2.250791 -0.180706 C 6.792939 7.069423 2.303135 0.121018 C 6.198722 6.353520 3.314200 -0.179480 C 5.391576 6.977287 4.209557 0.107057 C 7.630350 6.349591 1.316864 0.036041 C 7.393915 5.523094 7.909449 0.657277 C 6.966744 6.853544 8.482478 -0.328864 C -0.757655 8.052405 8.190454 -0.129923 C 7.267022 -3.792735 8.661550 -0.327662 C 5.931237 -3.488738 7.997608 0.652128 C 1.394846 4.199262 3.187472 0.093466 C 2.212840 4.745403 2.250791 -0.182261 C 2.469839 6.090334 2.303135 0.120209 C 1.875622 6.806218 3.314200 -0.176529 C 1.068476 6.182435 4.209557 0.105809 C 3.307250 6.810184 1.316864 0.036590 C 3.070815 7.636558 7.909449 0.657083 C 2.643644 6.306097 8.482478 -0.332083 C 3.565445 5.107242 8.190454 -0.128472 C 2.943922 3.792573 8.661550 -0.327443 C 1.608137 3.488588 7.997608 0.653805 C 1.617675 -2.380707 10.587257 0.086018 C 0.799681 -1.834584 11.523938 -0.180709 C 0.542682 -0.489652 11.471594 0.121018 C 1.136899 0.226251 10.460529 -0.179477 C 1.944045 -0.397516 9.565172 0.107058 C -0.294729 0.230180 12.457865 0.036046 C -0.058294 1.056677 5.865280 0.657274 C 0.368877 -0.273773 5.292251 -0.328862 C -0.552924 -1.472634 5.584275 -0.129922 C 0.068599 10.372506 5.113179 -0.327661 C 1.404384 10.068509 5.777121 0.652128 N 6.513166 1.694892 9.614761 -0.227577 N 3.380054 0.430200 13.355977 -0.181159 N 5.145555 8.274843 4.159968 -0.224527 N 8.278667 7.010222 0.418752 -0.182232 N 0.822455 4.884879 4.159968 -0.227570 N 3.955567 6.149571 0.418752 -0.181153 N 2.190066 -1.695072 9.614761 -0.224530 N -0.943046 -0.430451 13.355977 -0.182232 O 3.784738 -1.052850 7.030622 -0.535471 O 5.869471 2.710854 6.947422 -0.522373 O 4.467993 -2.067453 5.165523 -0.537736 O 6.602822 3.663641 5.073784 -0.544883 O 7.873983 5.527053 6.744107 -0.535372 O 5.789250 9.290755 6.827307 -0.523963 O 7.190728 4.512415 8.609206 -0.539559 O 5.055899 -2.916293 8.700945 -0.540288 O 3.550883 7.632621 6.744107 -0.535466 O 1.466150 3.868917 6.827307 -0.522395 O 2.867628 8.647224 8.609206 -0.537742 O 0.732799 2.916130 8.700945 -0.544871 O -0.538362 1.052718 7.030622 -0.535351 O 1.546371 -2.710984 6.947422 -0.523968 O 0.144893 2.067356 5.165523 -0.539579 O 2.279722 9.496064 5.073784 -0.540284 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 Cu 7.557894 2.689920 7.975293 0.733151 65.518706 0.12387432E+04 0.35294685E+05 14.046993 12.211148 1.088307 2.244953 0.993253 43.212765 108.964978 0.476228 0.451401 -1.118085 -0.024936 -0.035599 0.072305 0.084363 -0.057593 0.103633 0.139265 0.016542 -0.344333 -0.240347 0.111484 0.128863 16.127468 18.713232 1.073444 -0.001795 17.231009 -1.196479 12.438163 -0.000429 2 Cu 4.100827 9.269840 5.799436 0.731162 65.669796 0.12422449E+04 0.35422300E+05 14.072358 12.231868 1.088682 2.244242 0.993343 43.281007 109.208708 0.475584 0.451658 -1.117836 0.025919 -0.035377 -0.072107 0.084396 0.056418 0.102685 -0.138928 0.015041 -0.344302 -0.239083 0.109899 0.129184 16.158502 18.750823 -1.075520 -0.003708 17.263791 1.200705 12.460892 0.000182 3 Cu -0.222273 3.889851 5.799436 0.733175 65.521354 0.12388035E+04 0.35296514E+05 14.046636 12.210848 1.088437 2.244996 0.993253 43.214222 108.965625 0.476273 0.451357 -1.118122 0.024921 0.035586 -0.072287 0.084338 -0.057513 0.103506 0.139089 0.016526 -0.343902 -0.240044 0.111344 0.128700 16.127033 18.712712 1.073391 -0.001780 17.230532 -1.196423 12.437855 0.000343 4 Cu 3.234794 -2.690069 7.975293 0.731181 65.669173 0.12422303E+04 0.35421726E+05 14.072144 12.231689 1.088753 2.244267 0.993343 43.280735 109.207252 0.475594 0.451650 -1.117843 -0.025918 0.035376 0.072106 0.084395 0.056414 0.102679 -0.138919 0.015040 -0.344282 -0.239067 0.109893 0.129175 16.158249 18.750521 -1.075487 -0.003695 17.263527 1.200671 12.460700 -0.000175 5 H 6.107514 3.295114 10.634091 0.090433 1.217778 0.87606291E+01 0.86565959E+02 1.778119 1.651306 -0.885089 2.448479 0.999018 3.353326 8.932684 0.531060 1.167215 -0.737280 0.005860 0.045278 0.003359 0.045779 -0.000742 -0.008827 0.010863 -0.016377 -0.005150 -0.015451 -0.001585 0.017036 1.824473 1.487093 0.241628 -0.059338 2.464952 -0.203638 1.521374 0.000004 6 H 4.744890 2.363386 12.187880 0.125348 1.270692 0.97581289E+01 0.99647036E+02 1.869229 1.779275 -1.136867 2.345034 0.996614 3.469396 9.579097 0.493012 1.216609 -0.725361 -0.012231 0.023126 0.023950 0.035468 -0.002120 -0.001819 0.011479 -0.032300 -0.010353 -0.014721 -0.008349 0.023070 1.881545 1.679343 -0.140060 -0.341455 1.732772 0.248189 2.232520 0.000002 7 H 5.310056 -1.141052 10.391656 0.129759 1.046958 0.77888815E+01 0.76582849E+02 1.753512 1.672249 -1.132541 2.347853 0.996658 3.591919 10.337393 0.462691 1.346351 -0.694258 -0.005523 -0.034248 -0.003698 0.034887 0.003995 -0.007809 -0.005967 -0.012786 -0.004712 -0.011671 -0.001453 0.013124 1.780545 1.521464 0.142973 -0.048512 2.230265 0.251408 1.589906 0.000000 8 H 6.660783 -0.107994 8.890210 0.096234 0.977796 0.68634170E+01 0.65361906E+02 1.671775 1.564341 -0.942245 2.428871 0.998119 3.569629 10.099953 0.481026 1.337069 -0.695682 0.015259 -0.026133 -0.033416 0.045082 -0.002194 -0.007455 0.007561 -0.018826 -0.002818 -0.013602 -0.001450 0.015051 1.730132 1.595284 -0.187310 -0.375267 1.645876 0.348501 1.949238 0.000002 9 H 3.971071 -1.158179 12.433070 0.100405 1.429862 0.12504774E+02 0.13708314E+03 2.108963 2.081346 -1.240761 2.289587 0.994514 3.830529 11.282841 0.430085 1.299104 -0.707209 -0.000728 -0.039633 -0.000280 0.039641 -0.007558 0.001280 0.005265 -0.019639 -0.018058 -0.011273 -0.005076 0.016349 2.092503 1.903518 0.104416 -0.124451 2.328924 0.120066 2.045067 -0.000002 10 H 5.575972 0.480280 5.633864 0.145054 0.872996 0.64839518E+01 0.61216285E+02 1.589865 1.549334 -0.984291 2.421982 0.996621 3.524337 10.110987 0.467301 1.388295 -0.685347 0.021129 0.013279 0.012646 0.027977 0.001135 0.002069 -0.003888 0.010413 -0.005964 -0.007486 0.000787 0.006698 1.619256 2.025514 0.150137 0.234659 1.538782 0.064677 1.293471 0.000001 11 H 4.768757 0.177617 4.330775 0.129965 1.052157 0.83031813E+01 0.80541257E+02 1.588129 1.587280 -0.767710 2.509195 0.999610 3.166207 8.218459 0.554930 1.137874 -0.745782 -0.004826 0.000682 -0.023245 0.023750 -0.000221 0.002578 0.000108 -0.003843 0.016533 -0.005305 -0.000821 0.006127 1.564943 1.358205 -0.031407 -0.016163 1.504347 0.057900 1.832277 -0.000002 12 H 3.600541 1.521212 6.540241 0.101192 0.949220 0.75585830E+01 0.73841624E+02 1.646866 1.645336 -0.965799 2.404241 0.996054 3.752102 10.801251 0.466816 1.343074 -0.693941 0.000007 0.001961 0.031135 0.031197 -0.003203 -0.006263 0.000953 -0.002535 0.026949 -0.009283 -0.002278 0.011562 1.641814 1.484769 0.003398 -0.149304 1.547866 0.048609 1.892807 0.000003 13 H 2.919486 1.339620 5.137974 0.102312 1.033483 0.77868081E+01 0.75710436E+02 1.673871 1.616659 -0.676599 2.544863 0.999151 3.479055 9.601401 0.500496 1.258661 -0.713945 -0.025183 -0.003480 -0.016281 0.030189 0.001701 0.005639 0.002650 0.004170 -0.004834 -0.005828 -0.001833 0.007661 1.706840 2.207354 0.134996 0.298045 1.500691 0.011406 1.412474 0.000001 14 H 3.775558 3.512301 5.300516 0.144104 0.893593 0.65584549E+01 0.61879196E+02 1.593539 1.541702 -0.909408 2.452702 0.997736 3.473848 9.849295 0.477675 1.359035 -0.691429 -0.022828 0.014967 0.007874 0.028410 -0.003060 -0.001138 0.000498 -0.008037 -0.021493 -0.007352 -0.001326 0.008678 1.627513 1.706109 -0.374634 -0.068897 1.836236 0.052503 1.340195 0.000001 15 H 4.518627 2.749043 4.151703 0.131608 1.098747 0.87343693E+01 0.86478326E+02 1.687464 1.670299 -0.782317 2.504251 0.999438 3.288588 8.847775 0.516466 1.197811 -0.730522 0.003330 -0.008184 -0.021897 0.023612 0.005514 -0.002030 0.003450 -0.001375 0.018937 -0.009629 0.002121 0.007507 1.678293 1.468465 0.021208 -0.032789 1.530368 -0.113684 2.036046 -0.000005 16 H 5.551207 9.875085 3.140638 0.093400 1.206682 0.86669393E+01 0.85427505E+02 1.768882 1.643684 -0.918216 2.434500 0.998883 3.338627 8.888326 0.531584 1.168967 -0.736855 -0.005830 0.043630 -0.003385 0.044148 0.000543 -0.008883 -0.010740 -0.016832 -0.006238 -0.015686 -0.001327 0.017013 1.814667 1.480651 -0.239161 -0.058763 2.448628 0.201817 1.514722 -0.000000 17 H 6.913831 8.943385 1.586849 0.126467 1.260820 0.96614656E+01 0.98397796E+02 1.857944 1.769144 -1.129875 2.348288 0.996724 3.457185 9.527346 0.495050 1.214828 -0.725752 0.011806 0.023172 -0.023577 0.035103 0.002169 -0.001914 -0.011296 -0.032347 -0.010791 -0.014707 -0.008300 0.023007 1.870113 1.669912 0.138698 -0.338065 1.722717 -0.245705 2.217709 -0.000001 18 H 6.348665 5.438914 3.383073 0.132157 1.041494 0.77445105E+01 0.76093994E+02 1.753321 1.672186 -1.156139 2.340387 0.996506 3.585063 10.338973 0.460408 1.353962 -0.692769 0.006559 -0.033424 0.003265 0.034218 -0.003319 -0.008004 0.005510 -0.012247 -0.004313 -0.011705 -0.000607 0.012312 1.780311 1.521415 -0.142893 -0.048564 2.229613 -0.251330 1.589907 -0.000002 19 H 4.997938 6.471944 4.884519 0.094790 0.978158 0.68699931E+01 0.65490108E+02 1.677776 1.569438 -0.956529 2.423542 0.997764 3.580521 10.161120 0.477885 1.344507 -0.694188 -0.015259 -0.026857 0.033621 0.045656 0.001626 -0.007522 -0.007385 -0.019131 -0.002422 -0.013852 -0.000938 0.014790 1.736623 1.600938 0.188501 -0.377699 1.651763 -0.350683 1.957169 0.000001 20 H 7.687650 5.421825 1.341659 0.100947 1.425639 0.12461051E+02 0.13650911E+03 2.106979 2.079541 -1.247353 2.287778 0.994512 3.823756 11.265682 0.429623 1.301402 -0.706768 0.000598 -0.039555 -0.000324 0.039561 0.007150 0.001030 -0.005488 -0.019225 -0.017531 -0.010850 -0.005159 0.016009 2.090606 1.902141 -0.104197 -0.124404 2.326111 -0.119989 2.043566 -0.000004 21 H 6.082749 7.060156 8.140865 0.145376 0.871421 0.64681059E+01 0.61025678E+02 1.587694 1.547262 -0.981324 2.423502 0.996692 3.518927 10.090100 0.467723 1.387976 -0.685428 -0.020899 0.013018 -0.012292 0.027519 -0.001189 0.002271 0.003931 0.010214 -0.006276 -0.007531 0.000791 0.006740 1.617003 2.022554 -0.149859 0.234391 1.536471 -0.064605 1.291984 0.000002 22 H 6.889964 6.757469 9.443954 0.127695 1.056444 0.83437941E+01 0.81010748E+02 1.590151 1.589228 -0.759344 2.511510 0.999644 3.174893 8.237128 0.555760 1.135115 -0.746449 0.005011 0.000831 0.024124 0.024653 0.001001 0.002625 -0.000355 -0.003795 0.017020 -0.005599 -0.000701 0.006300 1.566919 1.359608 0.031486 -0.016367 1.506194 -0.058091 1.834954 0.000004 23 H -0.588020 8.101105 7.234488 0.101399 0.949701 0.75664591E+01 0.73959498E+02 1.649360 1.647775 -0.973608 2.400689 0.995958 3.757368 10.829772 0.465662 1.345657 -0.693404 -0.000133 0.002406 -0.031027 0.031121 0.003009 -0.006479 -0.000854 -0.002620 0.027190 -0.009332 -0.002389 0.011721 1.644307 1.486844 -0.003440 -0.149525 1.550171 -0.048782 1.895906 0.000005 24 H 0.093035 7.919487 8.636755 0.103501 1.033730 0.77930203E+01 0.75821241E+02 1.677496 1.619981 -0.686808 2.540832 0.999057 3.481725 9.626596 0.498512 1.262831 -0.713023 0.024885 -0.003738 0.016465 0.030072 -0.001581 0.005434 -0.002494 0.003886 -0.005760 -0.005811 -0.001508 0.007318 1.710635 2.212899 -0.135558 0.299104 1.503795 -0.011493 1.415210 0.000002 25 H -0.763037 -3.067629 8.474213 0.145306 0.893621 0.65611486E+01 0.61934878E+02 1.595904 1.543845 -0.916644 2.449767 0.997589 3.478157 9.876372 0.476312 1.362256 -0.690754 0.022249 0.014374 -0.007807 0.027615 0.003585 -0.001278 -0.000813 -0.007829 -0.022364 -0.007676 -0.001450 0.009125 1.630014 1.708843 0.375686 -0.069078 1.839317 -0.052656 1.341880 0.000003 26 H 7.140094 -3.830908 9.623026 0.130268 1.100508 0.87509909E+01 0.86674560E+02 1.688547 1.671295 -0.784193 2.503119 0.999425 3.291744 8.854705 0.516644 1.196962 -0.730732 -0.003682 -0.007581 0.022486 0.024013 -0.004959 -0.001909 -0.003855 -0.001609 0.019194 -0.009239 0.001390 0.007849 1.679368 1.469194 -0.021234 -0.032953 1.531211 0.113701 2.037699 0.000001 27 H 1.228107 3.284657 3.140638 0.090443 1.217757 0.87604373E+01 0.86563449E+02 1.778083 1.651275 -0.885072 2.448486 0.999019 3.353298 8.932530 0.531072 1.167197 -0.737284 -0.005859 -0.045278 -0.003360 0.045779 -0.000743 -0.008827 0.010864 -0.016376 -0.005148 -0.015451 -0.001586 0.017037 1.824435 1.487066 0.241619 -0.059335 2.464893 -0.203630 1.521345 -0.000003 28 H 2.590731 4.216385 1.586849 0.125357 1.270658 0.97577966E+01 0.99642672E+02 1.869184 1.779235 -1.136854 2.345042 0.996614 3.469346 9.578874 0.493022 1.216596 -0.725364 0.012231 -0.023126 -0.023950 0.035468 -0.002120 -0.001819 0.011479 -0.032300 -0.010353 -0.014721 -0.008349 0.023070 1.881499 1.679305 -0.140055 -0.341441 1.732733 0.248180 2.232460 -0.000005 29 H 2.025565 7.720823 3.383073 0.129765 1.046947 0.77887841E+01 0.76581661E+02 1.753501 1.672239 -1.132532 2.347859 0.996658 3.591897 10.337318 0.462693 1.346352 -0.694258 0.005523 0.034248 0.003697 0.034887 0.003995 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0.77930495E+01 0.75821584E+02 1.677498 1.619983 -0.686808 2.540831 0.999057 3.481726 9.626597 0.498512 1.262830 -0.713023 -0.024884 0.003738 -0.016464 0.030071 -0.001581 0.005434 -0.002494 0.003887 -0.005760 -0.005810 -0.001508 0.007318 1.710638 2.212905 -0.135559 0.299105 1.503797 -0.011493 1.415211 0.000002 47 H 8.098658 9.647400 5.300516 0.145304 0.893629 0.65612140E+01 0.61935626E+02 1.595909 1.543850 -0.916641 2.449766 0.997590 3.478173 9.876416 0.476313 1.362251 -0.690754 -0.022249 -0.014374 0.007808 0.027615 0.003585 -0.001278 -0.000813 -0.007828 -0.022363 -0.007676 -0.001450 0.009125 1.630020 1.708850 0.375689 -0.069078 1.839324 -0.052657 1.341884 0.000002 48 H 0.195527 10.410679 4.151703 0.130266 1.100507 0.87509840E+01 0.86674466E+02 1.688546 1.671295 -0.784189 2.503120 0.999425 3.291743 8.854698 0.516644 1.196962 -0.730732 0.003682 0.007582 -0.022485 0.024013 -0.004959 -0.001909 -0.003856 -0.001609 0.019193 -0.009239 0.001390 0.007849 1.679367 1.469194 -0.021234 -0.032953 1.531209 0.113700 2.037698 -0.000001 49 C 5.940775 2.380509 10.587257 0.093464 24.866344 0.30963346E+03 0.67078000E+04 7.453087 5.912891 0.334751 2.129533 0.999838 25.531701 71.166088 0.667714 0.423432 -1.056531 0.008574 -0.033644 -0.034378 0.048859 -0.006389 0.033987 0.004711 -0.011539 -0.029547 -0.040800 0.011697 0.029102 8.347123 6.845546 1.450601 -3.476063 8.831490 -1.682956 9.364333 0.000013 50 C 5.122781 1.834368 11.523938 -0.182262 31.340098 0.43623536E+03 0.10320909E+05 8.747566 7.064628 -0.075736 1.951231 0.998954 30.049456 88.222858 0.603420 0.429031 -1.050532 0.001786 -0.002075 -0.000027 0.002737 -0.019271 0.015847 0.015044 -0.009197 -0.003353 -0.033782 0.013018 0.020765 9.762710 8.168267 2.182705 -4.215272 9.630876 -2.198173 11.488985 -0.000001 51 C 4.865782 0.489437 11.471594 0.120204 33.729115 0.40509237E+03 0.93777254E+04 9.423356 6.903369 -0.255063 1.940663 0.999270 26.351373 75.719712 0.599740 0.441163 -1.046631 -0.000498 0.004015 0.007914 0.008888 0.001039 -0.005682 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27.998121 82.709863 0.597389 0.447941 -1.032060 0.016531 0.001974 -0.008436 0.018664 -0.003749 0.075217 -0.011372 0.073410 0.000024 -0.060930 -0.035594 0.096524 12.653182 12.564508 1.744607 -8.753058 7.076425 -1.435808 18.318612 0.000000 55 C 4.264806 -1.056787 5.865280 0.657082 20.126915 0.23444259E+03 0.47878296E+04 6.944914 5.504047 -0.005524 2.071722 0.999753 21.513310 60.259084 0.618935 0.484573 -1.010801 -0.008834 -0.021997 0.015668 0.028414 -0.016744 0.062996 -0.001363 0.121651 -0.078945 -0.060043 -0.045913 0.105955 7.978292 5.092515 0.701485 -1.482200 12.533226 0.089348 6.309136 0.000015 56 C 4.691977 0.273674 5.292251 -0.332083 30.716257 0.46595610E+03 0.11144563E+05 8.560752 7.121227 -0.087139 1.957259 0.997773 30.416016 88.156288 0.627469 0.408128 -1.069714 -0.058885 0.064902 0.028626 0.092190 -0.010741 0.006476 0.003821 -0.016692 0.018590 -0.018937 0.008290 0.010647 9.891336 7.790498 0.030630 -0.163885 15.983601 -0.949328 5.899908 -0.000007 57 C 3.770176 1.472529 5.584275 -0.128470 26.521839 0.41827363E+03 0.98030436E+04 7.952452 6.908841 -0.183826 1.937935 0.998994 29.015536 85.085791 0.610695 0.427938 -1.050069 0.097217 0.011748 -0.047965 0.109040 -0.014238 -0.008421 -0.004234 -0.060574 -0.091911 -0.035512 -0.013340 0.048852 8.937728 8.701184 0.425258 -0.190951 12.557968 -0.657435 5.554034 -0.000016 58 C 4.391699 2.787198 5.113179 -0.327446 29.638061 0.46506417E+03 0.11121251E+05 8.322941 7.102697 -0.084131 1.959180 0.997285 30.387860 88.153486 0.629652 0.406785 -1.070273 -0.025978 -0.079597 0.037324 0.091671 0.011873 -0.014305 -0.002334 -0.030436 -0.020331 -0.025239 0.000816 0.024423 9.372881 10.821682 1.931739 0.942673 10.708956 -1.050552 6.588006 -0.000008 59 C 5.727484 3.091183 5.777121 0.653803 19.314657 0.23425231E+03 0.47889357E+04 6.772020 5.525503 0.034066 2.085529 0.999751 21.578979 60.721170 0.612999 0.488755 -1.007375 0.025315 0.002891 0.010641 0.027613 -0.035626 -0.023356 0.045028 -0.112554 -0.104359 -0.060547 -0.041611 0.102158 7.590062 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0.356986 -0.253288 0.085722 0.167566 14.984323 15.097065 -1.005858 -11.208951 6.224924 0.805403 23.630981 -0.000007 101 O 3.784738 -1.052850 7.030622 -0.535471 33.709411 0.58949366E+03 0.14480862E+05 8.216396 7.522728 0.322754 2.158097 0.996676 27.496940 72.729637 0.692609 0.360000 -1.139796 0.005249 -0.014267 -0.000981 0.015234 0.010899 -0.013634 -0.039235 0.094374 0.095287 -0.077494 0.020767 0.056728 8.542634 7.328935 0.913735 -2.586138 8.619652 -1.247241 9.679316 -0.000028 102 O 5.869471 2.710854 6.947422 -0.522373 33.907868 0.59021289E+03 0.14523629E+05 8.295613 7.566564 0.202980 2.122669 0.996196 27.403228 72.882895 0.684258 0.363764 -1.135217 0.004668 0.007133 -0.004685 0.009728 -0.037251 0.032909 0.015312 -0.065277 0.073376 -0.075001 0.037108 0.037893 8.715248 9.313787 0.163978 2.294166 6.630030 -1.577230 10.201928 -0.000025 103 O 4.467993 -2.067453 5.165523 -0.537736 35.250793 0.52436821E+03 0.12537295E+05 8.541313 7.069627 0.285215 2.136013 0.998063 27.570269 72.466869 0.716722 0.357427 -1.139313 -0.009779 -0.015759 0.021203 0.028170 -0.018096 0.042316 0.044504 -0.021417 -0.169832 -0.093217 0.036617 0.056601 9.862690 6.402901 -0.801192 -0.785976 16.375356 3.329636 6.809813 -0.000001 104 O 6.602822 3.663641 5.073784 -0.544883 34.521036 0.53292123E+03 0.12785333E+05 8.400493 7.123860 0.444499 2.187730 0.998416 27.606717 72.536270 0.714921 0.357108 -1.140290 0.012708 0.002549 0.018076 0.022243 0.003133 -0.039346 0.009156 -0.007442 -0.171716 -0.073923 0.033185 0.040738 9.489412 12.937942 3.524994 -1.522690 8.469886 -2.558606 7.060407 0.000014 105 O 7.873983 5.527053 6.744107 -0.535372 33.690886 0.58907551E+03 0.14467366E+05 8.211922 7.519014 0.330526 2.160480 0.996602 27.490348 72.693313 0.692956 0.359900 -1.139927 -0.006120 -0.014419 0.001033 0.015697 -0.009821 -0.014312 0.038618 0.094539 0.094493 -0.076976 0.020401 0.056575 8.537593 7.323414 -0.911498 -2.583442 8.613809 1.246242 9.675556 0.000021 106 O 5.789250 9.290755 6.827307 -0.523963 34.016730 0.59267686E+03 0.14601349E+05 8.316774 7.585186 0.193001 2.118827 0.996123 27.453008 73.088964 0.682944 0.364037 -1.134857 -0.005357 0.006522 0.002725 0.008868 0.036833 0.032319 -0.016962 -0.065420 0.070124 -0.074513 0.035146 0.039366 8.738480 9.344752 -0.164818 2.302983 6.646072 1.580405 10.224615 0.000008 107 O 7.190728 4.512415 8.609206 -0.539559 35.301698 0.52536756E+03 0.12567287E+05 8.549764 7.076681 0.287902 2.136314 0.998013 27.592904 72.546185 0.716309 0.357460 -1.139276 0.010271 -0.016774 -0.020209 0.028201 0.018469 0.041771 -0.043569 -0.020250 -0.169761 -0.092378 0.036804 0.055574 9.872240 6.408724 0.800955 -0.786727 16.391817 -3.333451 6.816180 -0.000035 108 O 5.055899 -2.916293 8.700945 -0.540288 34.365629 0.52989984E+03 0.12694097E+05 8.374478 7.102790 0.444178 2.188569 0.998406 27.537862 72.289109 0.716148 0.357022 -1.140420 -0.010457 0.000522 -0.020244 0.022792 -0.006075 -0.040038 -0.007533 -0.004889 -0.175975 -0.075272 0.031813 0.043459 9.458980 12.893642 -3.512446 -1.519797 8.443391 2.549936 7.039907 -0.000037 109 O 3.550883 7.632621 6.744107 -0.535466 33.709367 0.58949277E+03 0.14480836E+05 8.216392 7.522723 0.322753 2.158097 0.996676 27.496912 72.729573 0.692609 0.360000 -1.139796 -0.005247 0.014271 0.000984 0.015237 0.010898 -0.013635 -0.039238 0.094369 0.095285 -0.077494 0.020765 0.056728 8.542630 7.328935 0.913737 -2.586142 8.619642 -1.247244 9.679314 -0.000009 110 O 1.466150 3.868917 6.827307 -0.522395 33.909248 0.59024224E+03 0.14524491E+05 8.295691 7.566635 0.202983 2.122665 0.996195 27.404059 72.884787 0.684272 0.363753 -1.135229 -0.004628 -0.007117 0.004688 0.009698 -0.037274 0.032885 0.015311 -0.065373 0.073469 -0.075040 0.037121 0.037919 8.715332 9.313887 0.163989 2.294177 6.630093 -1.577249 10.202015 0.000019 111 O 2.867628 8.647224 8.609206 -0.537742 35.250977 0.52437166E+03 0.12537399E+05 8.541342 7.069651 0.285218 2.136013 0.998063 27.570353 72.467155 0.716720 0.357428 -1.139312 0.009779 0.015758 -0.021200 0.028167 -0.018097 0.042316 0.044506 -0.021413 -0.169831 -0.093218 0.036618 0.056600 9.862723 6.402923 -0.801192 -0.785979 16.375412 3.329646 6.809834 -0.000020 112 O 0.732799 2.916130 8.700945 -0.544871 34.520428 0.53290972E+03 0.12785030E+05 8.400574 7.123925 0.444456 2.187720 0.998417 27.605928 72.534905 0.714894 0.357122 -1.140275 -0.012721 -0.002547 -0.018102 0.022271 0.003136 -0.039274 0.009157 -0.007351 -0.171662 -0.073855 0.033133 0.040721 9.489509 12.938094 3.525034 -1.522704 8.469964 -2.558631 7.060470 -0.000035 113 O -0.538362 1.052718 7.030622 -0.535351 33.689470 0.58904534E+03 0.14466487E+05 8.211861 7.518959 0.330505 2.160479 0.996602 27.489416 72.691275 0.692937 0.359913 -1.139913 0.006117 0.014457 -0.001036 0.015732 -0.009843 -0.014318 0.038636 0.094408 0.094372 -0.076918 0.020353 0.056564 8.537527 7.323360 -0.911492 -2.583421 8.613733 1.246241 9.675487 -0.000044 114 O 1.546371 -2.710984 6.947422 -0.523968 34.016833 0.59267915E+03 0.14601419E+05 8.316790 7.585202 0.193002 2.118827 0.996123 27.453067 73.089154 0.682944 0.364037 -1.134857 0.005354 -0.006520 -0.002723 0.008865 0.036833 0.032317 -0.016961 -0.065423 0.070126 -0.074513 0.035145 0.039368 8.738496 9.344771 -0.164817 2.302984 6.646086 1.580410 10.224632 -0.000026 115 O 0.144893 2.067356 5.165523 -0.539579 35.302402 0.52538109E+03 0.12567650E+05 8.549692 7.076628 0.287921 2.136314 0.998013 27.593767 72.547778 0.716336 0.357445 -1.139291 -0.010256 0.016755 0.020181 0.028163 0.018500 0.041800 -0.043630 -0.020187 -0.169785 -0.092444 0.036854 0.055590 9.872144 6.408673 0.800948 -0.786718 16.391636 -3.333408 6.816123 0.000024 116 O 2.279722 9.496064 5.073784 -0.540284 34.365537 0.52989820E+03 0.12694048E+05 8.374460 7.102776 0.444181 2.188570 0.998406 27.537832 72.288995 0.716149 0.357022 -1.140420 0.010459 -0.000518 0.020248 0.022796 -0.006077 -0.040037 -0.007534 -0.004885 -0.175974 -0.075271 0.031811 0.043460 9.458958 12.893621 -3.512437 -1.519796 8.443363 2.549924 7.039891 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000328 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= 57736 The rms potential error without charges in kcal/mol is= 2.05100 The rms potential error with partial charges in kcal/mol is= 0.47688 The RRMSE value at monopole order= 0.23251 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47942 The RRMSE value at monopole order with cloud penetration is= 0.23375 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44622 The RRMSE value at dipole order= 0.21756 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44696 The RRMSE value at dipole order with cloud penetration= 0.21792 ****************************************************** 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.