332 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.026000 0.000000 0.000000 }, { -5.032754 13.746698 0.000000 }, { 0.000000 0.000000 25.778000 }] Cu -0.531063 9.324385 16.549476 0.345612 Cu -1.243260 9.490720 13.456116 0.335258 Cu 1.663999 12.301920 20.944625 0.302096 Cu -3.371707 10.398002 15.649824 0.268165 Cu 2.011309 4.422313 3.660476 0.345617 Cu 2.723506 4.255978 0.567116 0.335248 Cu -0.183753 1.444778 8.055625 0.302101 Cu 4.851953 3.348696 2.760824 0.268195 Cu 8.524309 4.422313 9.228524 0.345620 Cu 9.236506 4.255978 12.321884 0.335257 Cu 6.329247 1.444778 4.833375 0.302108 Cu 11.364953 3.348696 10.128176 0.268158 Cu 5.981937 9.324385 22.117524 0.345619 Cu 5.269740 9.490720 25.210884 0.335268 Cu 8.176999 12.301920 17.722375 0.302098 Cu 3.141293 10.398002 23.017176 0.268121 H 1.499040 10.019968 19.851638 0.076174 H -2.145285 6.115906 11.556277 0.088356 H -0.751170 11.483992 18.098734 0.101192 H 2.185241 7.882357 19.207188 0.056546 H 3.453084 7.148283 17.554818 0.062784 H 0.260884 6.559924 17.425928 0.054103 H -0.491189 7.148283 10.324089 0.060802 H -0.387630 8.993090 9.042922 0.054045 H 1.085285 9.008211 12.004815 0.052006 H -1.237836 13.478637 18.518915 0.075853 H 3.225861 1.136852 20.256352 0.053543 H 6.500094 1.077741 19.163365 0.059337 H 1.737293 6.704265 15.858626 0.120532 H 1.695464 8.426726 15.482267 0.113440 H 3.168437 7.498824 15.201287 0.126774 H 3.907783 9.393119 18.310113 0.112648 H 4.464082 9.097565 16.662899 0.130134 H 2.991908 10.026842 16.943879 0.125455 H 1.053839 4.579025 18.714828 0.128784 H 2.381427 5.343342 17.843532 0.128681 H 2.195214 5.610027 19.578391 0.126619 H -0.942275 5.928951 19.361856 0.128782 H 0.055933 7.009441 20.333686 0.113631 H -0.986235 7.667908 19.070564 0.118417 H 0.479963 10.590456 10.726226 0.121500 H -0.825271 11.273667 9.756973 0.120343 H -1.138014 10.740295 11.409343 0.123796 H -2.699359 9.789024 8.968166 0.122983 H -2.588551 8.041818 9.182124 0.118052 H -2.981846 9.076945 10.556091 0.133000 H 0.652878 6.794993 13.061713 0.122759 H 1.362587 6.012806 11.649078 0.119427 H 2.358485 7.035560 12.685354 0.123837 H 1.781910 9.108562 9.674483 0.112774 H 3.027491 8.385486 10.690137 0.136205 H 2.031592 7.362731 9.656439 0.116945 H -2.783935 12.638714 20.282130 0.118387 H -2.672355 13.330173 21.900989 0.143347 H -1.514315 12.102593 21.382851 0.124198 H 5.772829 1.146475 21.810766 0.171565 H -0.237854 13.426400 21.779832 0.104069 H 4.087176 1.200087 22.326326 0.141070 H 1.502419 13.244944 17.299616 0.118630 H 6.585829 1.160221 16.714455 0.130248 H 5.086061 0.236443 16.621654 0.137621 H 5.427257 3.011902 18.062645 0.123798 H 4.474346 2.533516 19.470123 0.120167 H 3.940516 2.088123 17.848687 0.130460 H -0.018794 3.726730 6.962638 0.076175 H 3.625531 7.630792 24.445277 0.088366 H 2.231416 2.262706 5.209734 0.101191 H -0.704995 5.864341 6.318188 0.056547 H -1.972838 6.598415 4.665818 0.062785 H 1.219362 7.186774 4.536928 0.054107 H 1.971435 6.598415 23.213089 0.060813 H 1.867876 4.753608 21.931922 0.054058 H 0.394961 4.738487 24.893815 0.052002 H 2.718082 0.268061 5.629915 0.075851 H -1.745615 12.609846 7.367352 0.053547 H 8.006152 12.668957 6.274365 0.059338 H -0.257047 7.042433 2.969626 0.120538 H -0.215218 5.319972 2.593267 0.113443 H -1.688191 6.247874 2.312287 0.126780 H 10.598463 4.353579 5.421113 0.112647 H 10.042164 4.649133 3.773899 0.130136 H 11.514338 3.719856 4.054879 0.125456 H 0.426407 9.167673 5.825828 0.128787 H -0.901181 8.403356 4.954532 0.128683 H -0.714968 8.136671 6.689391 0.126625 H 2.422521 7.817747 6.472856 0.128788 H 1.424313 6.737257 7.444686 0.113641 H 2.466481 6.078790 6.181564 0.118417 H 1.000283 3.156242 23.615226 0.121507 H 2.305517 2.473031 22.645973 0.120358 H 2.618260 3.006403 24.298343 0.123796 H 4.179605 3.957674 21.857166 0.122995 H 4.068797 5.704880 22.071124 0.118065 H 4.462092 4.669753 23.445091 0.133004 H 0.827368 6.951705 0.172713 0.122754 H 0.117659 7.733892 24.538078 0.119441 H -0.878239 6.711138 25.574354 0.123834 H -0.301664 4.638136 22.563483 0.112781 H -1.547245 5.361212 23.579137 0.136208 H -0.551346 6.383967 22.545439 0.116958 H 4.264181 1.107984 7.393130 0.118387 H 4.152601 0.416525 9.011989 0.143358 H 2.994561 1.644105 8.493851 0.124200 H -4.292583 12.600223 8.921766 0.171572 H 1.718100 0.320298 8.890832 0.104070 H -2.606930 12.546611 9.437326 0.141083 H -0.022173 0.501754 4.410616 0.118628 H 7.920417 12.586477 3.825455 0.130250 H -3.605815 13.510255 3.732654 0.137615 H -3.947011 10.734796 5.173645 0.123800 H -2.994100 11.213182 6.581123 0.120168 H -2.460270 11.658575 4.959687 0.130458 H 6.494206 3.726730 5.926362 0.076170 H 10.138531 7.630792 14.221723 0.088361 H 8.744416 2.262706 7.679266 0.101195 H 5.808005 5.864341 6.570812 0.056544 H 4.540162 6.598415 8.223182 0.062786 H 7.732362 7.186774 8.352072 0.054110 H 8.484435 6.598415 15.453911 0.060809 H 8.380876 4.753608 16.735078 0.054054 H 6.907961 4.738487 13.773185 0.052002 H 9.231082 0.268061 7.259085 0.075855 H 4.767385 12.609846 5.521648 0.053547 H 1.493152 12.668957 6.614635 0.059337 H 6.255953 7.042433 9.919374 0.120542 H 6.297782 5.319972 10.295733 0.113446 H 4.824809 6.247874 10.576713 0.126785 H 4.085463 4.353579 7.467887 0.112647 H 3.529164 4.649133 9.115101 0.130141 H 5.001338 3.719856 8.834121 0.125459 H 6.939407 9.167673 7.063172 0.128790 H 5.611819 8.403356 7.934468 0.128685 H 5.798032 8.136671 6.199609 0.126623 H 8.935521 7.817747 6.416144 0.128786 H 7.937313 6.737257 5.444314 0.113635 H 8.979481 6.078790 6.707436 0.118417 H 7.513283 3.156242 15.051774 0.121504 H 8.818517 2.473031 16.021027 0.120353 H 9.131260 3.006403 14.368657 0.123795 H 10.692605 3.957674 16.809834 0.122991 H 10.581797 5.704880 16.595876 0.118060 H 10.975092 4.669753 15.221909 0.133001 H 7.340368 6.951705 12.716287 0.122753 H 6.630659 7.733892 14.128922 0.119437 H 5.634761 6.711138 13.092646 0.123834 H 6.211336 4.638136 16.103517 0.112779 H 4.965755 5.361212 15.087863 0.136208 H 5.961654 6.383967 16.121561 0.116954 H 10.777181 1.107984 5.495870 0.118388 H 10.665601 0.416525 3.877011 0.143354 H 9.507561 1.644105 4.395149 0.124197 H 2.220417 12.600223 3.967234 0.171574 H 8.231100 0.320298 3.998168 0.104068 H 3.906070 12.546611 3.451674 0.141083 H 6.490827 0.501754 8.478384 0.118629 H 1.407417 12.586477 9.063545 0.130255 H 2.907185 13.510255 9.156346 0.137623 H 2.565989 10.734796 7.715355 0.123801 H 3.518900 11.213182 6.307877 0.120167 H 4.052730 11.658575 7.929313 0.130461 H 8.012040 10.019968 18.815362 0.076173 H 4.367715 6.115906 1.332723 0.088353 H 5.761830 11.483992 20.568266 0.101195 H 8.698241 7.882357 19.459812 0.056546 H 9.966084 7.148283 21.112182 0.062784 H 6.773884 6.559924 21.241072 0.054102 H 6.021811 7.148283 2.564911 0.060803 H 6.125370 8.993090 3.846078 0.054048 H 7.598285 9.008211 0.884185 0.052009 H 5.275164 13.478637 20.148085 0.075855 H 9.738861 1.136852 18.410648 0.053545 H -0.012906 1.077741 19.503635 0.059337 H 8.250293 6.704265 22.808374 0.120528 H 8.208464 8.426726 23.184733 0.113438 H 9.681437 7.498824 23.465713 0.126771 H -2.605217 9.393119 20.356887 0.112648 H -2.048918 9.097565 22.004101 0.130136 H -3.521092 10.026842 21.723121 0.125456 H 7.566839 4.579025 19.952172 0.128783 H 8.894427 5.343342 20.823468 0.128679 H 8.708214 5.610027 19.088609 0.126619 H 5.570725 5.928951 19.305144 0.128781 H 6.568933 7.009441 18.333314 0.113631 H 5.526765 7.667908 19.596436 0.118417 H 6.992963 10.590456 2.162774 0.121501 H 5.687729 11.273667 3.132027 0.120346 H 5.374986 10.740295 1.479657 0.123800 H 3.813641 9.789024 3.920834 0.122989 H 3.924449 8.041818 3.706876 0.118055 H 3.531154 9.076945 2.332909 0.133006 H 7.165878 6.794993 25.605287 0.122764 H 7.875587 6.012806 1.239922 0.119430 H 8.871485 7.035560 0.203646 0.123841 H 8.294910 9.108562 3.214517 0.112776 H 9.540491 8.385486 2.198863 0.136207 H 8.544592 7.362731 3.232561 0.116947 H 3.729065 12.638714 18.384870 0.118389 H 3.840645 13.330173 16.766011 0.143351 H 4.998685 12.102593 17.284149 0.124198 H 12.285829 1.146475 16.856234 0.171569 H 6.275146 13.426400 16.887168 0.104069 H 10.600176 1.200087 16.340674 0.141075 H 8.015419 13.244944 21.367384 0.118629 H 0.072829 1.160221 21.952545 0.130246 H 11.599061 0.236443 22.045346 0.137621 H -1.085743 3.011902 20.604355 0.123797 H 10.987346 2.533516 19.196877 0.120168 H 10.453516 2.088123 20.818313 0.130461 C 0.851470 10.127192 18.995808 0.039497 C -2.121334 6.900842 12.298684 0.077050 C 0.055169 11.405635 18.812784 0.088382 C 1.647918 7.912599 18.271446 0.048897 C 2.786539 7.944217 17.255793 0.076462 C 0.766382 6.687769 18.371981 0.069233 C -0.440860 8.039069 10.932450 0.042510 C -0.921725 9.131931 9.970930 0.071864 C 1.024950 8.109177 11.406765 0.063692 C -0.447395 13.621603 19.240699 0.028548 C 3.834174 0.290055 20.537333 0.077298 C 5.599731 0.936150 18.583360 0.072934 C 3.594774 9.202040 17.294460 -0.406084 C 2.311829 7.618420 15.848314 -0.423556 C 1.669408 5.462938 18.645227 -0.413915 C -0.356903 6.834858 19.351545 -0.413008 C -0.576060 10.539593 10.507113 -0.417835 C -2.407074 9.001338 9.646128 -0.410462 C 1.373542 6.900842 12.262595 -0.408395 C 2.040445 8.249393 10.272533 -0.410808 C -2.106494 12.948015 21.063204 -0.407342 C 4.783207 0.750570 21.635475 -0.481906 C 5.976241 0.416525 17.204237 -0.416149 C 4.801387 2.237962 18.482826 -0.415409 C 0.628776 3.619506 6.106808 0.039492 C 3.601580 6.845856 25.187684 0.077052 C 1.425077 2.341063 5.923784 0.088380 C -0.167672 5.834099 5.382446 0.048897 C -1.306293 5.802481 4.366793 0.076462 C 0.713864 7.058929 5.482981 0.069232 C 1.921106 5.707629 23.821450 0.042508 C 2.401971 4.614767 22.859930 0.071863 C 0.455296 5.637521 24.295765 0.063693 C 1.927641 0.125095 6.351699 0.028548 C -2.353928 13.456643 7.648333 0.077297 C -4.119485 12.810548 5.694360 0.072933 C 10.911472 4.544658 4.405460 -0.406084 C -0.831583 6.128278 2.959314 -0.423556 C -0.189162 8.283760 5.756227 -0.413915 C 1.837149 6.911840 6.462545 -0.413009 C 2.056306 3.207105 23.396113 -0.417837 C 3.887320 4.745360 22.535128 -0.410462 C 0.106704 6.845856 25.151595 -0.408397 C -0.560199 5.497305 23.161533 -0.410807 C 3.586740 0.798683 8.174204 -0.407342 C -3.302961 12.996128 8.746475 -0.481901 C -4.495995 13.330173 4.315237 -0.416147 C -3.321141 11.508736 5.593826 -0.415408 C 7.141776 3.619506 6.782192 0.039487 C 10.114580 6.845856 13.479316 0.077055 C 7.938077 2.341063 6.965216 0.088386 C 6.345328 5.834099 7.506554 0.048898 C 5.206707 5.802481 8.522207 0.076462 C 7.226864 7.058929 7.406019 0.069232 C 8.434106 5.707629 14.845550 0.042508 C 8.914971 4.614767 15.807070 0.071863 C 6.968296 5.637521 14.371235 0.063693 C 8.440641 0.125095 6.537301 0.028547 C 4.159072 13.456643 5.240667 0.077299 C 2.393515 12.810548 7.194640 0.072933 C 4.398472 4.544658 8.483540 -0.406085 C 5.681417 6.128278 9.929686 -0.423556 C 6.323838 8.283760 7.132773 -0.413915 C 8.350149 6.911840 6.426455 -0.413009 C 8.569306 3.207105 15.270887 -0.417837 C 10.400320 4.745360 16.131872 -0.410463 C 6.619704 6.845856 13.515405 -0.408397 C 5.952801 5.497305 15.505467 -0.410808 C 10.099740 0.798683 4.714796 -0.407341 C 3.210039 12.996128 4.142525 -0.481904 C 2.017005 13.330173 8.573763 -0.416148 C 3.191859 11.508736 7.295174 -0.415409 C 7.364470 10.127192 19.671192 0.039492 C 4.391666 6.900842 0.590316 0.077045 C 6.568169 11.405635 19.854216 0.088387 C 8.160918 7.912599 20.395554 0.048898 C 9.299539 7.944217 21.411207 0.076463 C 7.279382 6.687769 20.295019 0.069233 C 6.072140 8.039069 1.956550 0.042509 C 5.591275 9.131931 2.918070 0.071864 C 7.537950 8.109177 1.482235 0.063691 C 6.065605 13.621603 19.426301 0.028548 C 10.347174 0.290055 18.129667 0.077298 C 12.112731 0.936150 20.083640 0.072935 C -2.918226 9.202040 21.372540 -0.406085 C 8.824829 7.618420 22.818686 -0.423556 C 8.182408 5.462938 20.021773 -0.413915 C 6.156097 6.834858 19.315455 -0.413008 C 5.936940 10.539593 2.381887 -0.417835 C 4.105926 9.001338 3.242872 -0.410462 C 7.886542 6.900842 0.626405 -0.408397 C 8.553445 8.249393 2.616467 -0.410807 C 4.406506 12.948015 17.603796 -0.407342 C 11.296207 0.750570 17.031525 -0.481905 C 12.489241 0.416525 21.462763 -0.416149 C 11.314387 2.237962 20.184174 -0.415409 N 0.772306 9.162174 18.103889 -0.191041 N -1.358157 7.957963 12.187838 -0.207537 N 0.407967 12.377527 19.562924 -0.195137 N 0.707940 4.584524 5.214889 -0.191042 N 2.838403 5.788735 25.076838 -0.207546 N 1.072279 1.369171 6.673924 -0.195139 N 7.220940 4.584524 7.674111 -0.191039 N 9.351403 5.788735 13.590162 -0.207538 N 7.585279 1.369171 6.215076 -0.195142 N 7.285306 9.162174 20.563111 -0.191038 N 5.154843 7.957963 0.701162 -0.207543 N 6.920967 12.377527 19.104076 -0.195139 Cl 3.488380 12.580978 22.035034 -0.378970 Cl 0.092943 10.619324 14.786261 -0.412427 Cl -3.500457 10.454364 13.363315 -0.456353 Cl -2.647523 8.619180 16.879434 -0.445137 Cl 11.017866 1.165720 9.146034 -0.378939 Cl 1.387303 3.127374 1.897261 -0.412409 Cl 4.980703 3.292334 0.474315 -0.456289 Cl 4.127769 5.127518 3.990434 -0.445118 Cl 4.504866 1.165720 3.742966 -0.378911 Cl 7.900303 3.127374 10.991739 -0.412419 Cl 11.493703 3.292334 12.414685 -0.456321 Cl 10.640769 5.127518 8.898566 -0.445135 Cl -3.024620 12.580978 16.631966 -0.378950 Cl 6.605943 10.619324 23.880739 -0.412431 Cl 3.012543 10.454364 25.303685 -0.456379 Cl 3.865477 8.619180 21.787566 -0.445151 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 -0.531063 9.324385 16.549476 0.345612 90.211037 0.21789215E+04 0.72521138E+05 18.210883 16.808052 0.498408 1.939763 0.999270 55.280540 157.826948 0.378494 0.486211 -1.082006 -0.023568 -0.007626 -0.034340 0.042343 -0.013206 -0.044464 0.003355 -0.076483 -0.179360 -0.085524 0.014122 0.071402 19.546761 22.899054 0.488778 6.353058 12.442472 -0.698820 23.298758 -0.000006 2 Cu -1.243260 9.490720 13.456116 0.335258 98.381149 0.22453685E+04 0.75221740E+05 19.230797 17.035008 0.533194 1.946454 0.999257 55.575812 158.675716 0.377244 0.484650 -1.083945 -0.033664 0.095949 -0.002755 0.101720 0.033870 -0.013682 0.001674 -0.006099 0.018343 -0.039861 0.006409 0.033452 21.514378 16.074188 1.615862 2.250354 18.578648 9.321716 29.890297 -0.000001 3 Cu 1.663999 12.301920 20.944625 0.302096 105.543976 0.22115792E+04 0.74068635E+05 20.239020 17.046654 0.331675 1.878731 0.999863 56.915690 164.349142 0.371165 0.492728 -1.075698 0.008099 0.040097 0.072930 0.083620 -0.012345 0.017131 0.019776 -0.009056 0.047256 -0.034185 0.004168 0.030018 22.629881 31.294675 -4.137338 12.257596 15.241960 -1.139082 21.353008 -0.000007 4 Cu -3.371707 10.398002 15.649824 0.268165 108.948869 0.27953466E+04 0.99909959E+05 21.406666 19.605187 0.063348 1.767313 0.999994 61.682417 187.927201 0.332350 0.515629 -1.056695 0.024279 0.034357 -0.032124 0.052932 0.043630 0.035194 -0.054836 -0.091552 -0.088279 -0.096408 0.004351 0.092057 22.924303 17.099661 -4.245787 -1.998382 22.335648 5.573550 29.337599 -0.000061 5 Cu 2.011309 4.422313 3.660476 0.345617 90.210826 0.21789150E+04 0.72520871E+05 18.210866 16.808037 0.498406 1.939763 0.999270 55.280436 157.826630 0.378493 0.486211 -1.082005 0.023562 0.007631 -0.034343 0.042342 -0.013203 0.044463 -0.003362 -0.076485 -0.179372 -0.085525 0.014121 0.071404 19.546744 22.899027 0.488794 -6.353065 12.442462 0.698798 23.298743 0.000019 6 Cu 2.723506 4.255978 0.567116 0.335248 98.382588 0.22454100E+04 0.75223464E+05 19.230941 17.035129 0.533217 1.946456 0.999257 55.576376 158.677589 0.377244 0.484648 -1.083947 0.033659 -0.095951 -0.002762 0.101721 0.033872 0.013678 -0.001678 -0.006084 0.018330 -0.039860 0.006408 0.033452 21.514542 16.074298 1.615884 -2.250370 18.578796 -9.321798 29.890531 -0.000018 7 Cu -0.183753 1.444778 8.055625 0.302101 105.544970 0.22116027E+04 0.74069575E+05 20.239052 17.046670 0.331730 1.878743 0.999863 56.916213 164.350508 0.371168 0.492723 -1.075701 -0.008102 -0.040104 0.072927 0.083620 -0.012340 -0.017140 -0.019774 -0.009050 0.047267 -0.034187 0.004164 0.030022 22.629922 31.294766 -4.137305 -12.257640 15.241954 1.139060 21.353045 0.000031 8 Cu 4.851953 3.348696 2.760824 0.268195 108.948953 0.27953483E+04 0.99909979E+05 21.406602 19.605130 0.063401 1.767327 0.999994 61.682605 187.927403 0.332352 0.515626 -1.056697 -0.024292 -0.034351 -0.032123 0.052934 0.043637 -0.035185 0.054829 -0.091538 -0.088312 -0.096401 0.004346 0.092055 22.924232 17.099607 -4.245766 1.998385 22.335607 -5.573563 29.337482 -0.000166 9 Cu 8.524309 4.422313 9.228524 0.345620 90.209828 0.21788839E+04 0.72519587E+05 18.210761 16.807942 0.498390 1.939762 0.999270 55.280012 157.825190 0.378494 0.486213 -1.082004 0.023568 0.007631 0.034343 0.042345 -0.013210 -0.044459 0.003366 -0.076498 -0.179357 -0.085521 0.014109 0.071411 19.546629 22.898893 0.488795 6.353031 12.442390 -0.698794 23.298605 0.000027 10 Cu 9.236506 4.255978 12.321884 0.335257 98.380536 0.22453524E+04 0.75221083E+05 19.230761 17.034982 0.533170 1.946449 0.999257 55.575542 158.674945 0.377243 0.484652 -1.083944 0.033659 -0.095946 0.002759 0.101717 0.033875 -0.013685 0.001667 -0.006094 0.018349 -0.039865 0.006406 0.033460 21.514332 16.074149 1.615866 2.250339 18.578620 9.321693 29.890227 0.000010 11 Cu 6.329247 1.444778 4.833375 0.302108 105.545655 0.22116210E+04 0.74070312E+05 20.239077 17.046691 0.331772 1.878753 0.999863 56.916581 164.351509 0.371169 0.492721 -1.075703 -0.008101 -0.040111 -0.072921 0.083618 -0.012337 0.017146 0.019774 -0.009041 0.047258 -0.034187 0.004164 0.030023 22.629948 31.294815 -4.137318 12.257639 15.241983 -1.139050 21.353047 0.000036 12 Cu 11.364953 3.348696 10.128176 0.268158 108.949652 0.27953738E+04 0.99911190E+05 21.406785 19.605298 0.063351 1.767313 0.999994 61.682613 187.928142 0.332348 0.515630 -1.056694 -0.024283 -0.034351 0.032125 0.052931 0.043634 0.035191 -0.054832 -0.091553 -0.088305 -0.096407 0.004347 0.092060 22.924428 17.099756 -4.245812 -1.998401 22.335796 5.573611 29.337731 0.000017 13 Cu 5.981937 9.324385 22.117524 0.345619 90.210129 0.21788939E+04 0.72519987E+05 18.210772 16.807955 0.498408 1.939765 0.999270 55.280196 157.825696 0.378494 0.486211 -1.082005 -0.023570 -0.007624 0.034340 0.042343 -0.013210 0.044461 -0.003354 -0.076484 -0.179354 -0.085520 0.014118 0.071402 19.546635 22.898929 0.488770 -6.353023 12.442398 0.698817 23.298576 0.000008 14 Cu 5.269740 9.490720 25.210884 0.335268 98.379511 0.22453217E+04 0.75219798E+05 19.230628 17.034865 0.533167 1.946450 0.999257 55.575210 158.673716 0.377244 0.484652 -1.083944 -0.033664 0.095944 0.002749 0.101715 0.033870 0.013687 -0.001668 -0.006105 0.018349 -0.039862 0.006407 0.033455 21.514178 16.074065 1.615830 -2.250318 18.578512 -9.321641 29.889958 -0.000017 15 Cu 8.176999 12.301920 17.722375 0.302098 105.544771 0.22116014E+04 0.74069533E+05 20.239057 17.046691 0.331705 1.878737 0.999863 56.916104 164.350300 0.371166 0.492725 -1.075700 0.008102 0.040103 -0.072928 0.083620 -0.012340 -0.017138 -0.019773 -0.009051 0.047254 -0.034184 0.004166 0.030018 22.629913 31.294719 -4.137323 -12.257602 15.241986 1.139064 21.353035 -0.000006 16 Cu 3.141293 10.398002 23.017176 0.268121 108.951223 0.27954216E+04 0.99913422E+05 21.407073 19.605532 0.063318 1.767301 0.999994 61.682953 187.930258 0.332344 0.515634 -1.056692 0.024282 0.034361 0.032125 0.052937 0.043624 -0.035199 0.054841 -0.091575 -0.088248 -0.096414 0.004350 0.092063 22.924761 17.099966 -4.245887 1.998430 22.336081 -5.573696 29.338235 0.000058 17 H 1.499040 10.019968 19.851638 0.076174 1.877848 0.17714629E+02 0.21355262E+03 2.509383 2.441266 -1.874341 1.925134 0.993471 5.255799 16.661038 0.402721 1.261622 -0.706767 0.028695 -0.017844 0.033295 0.047438 -0.006223 0.003980 -0.006491 -0.000408 -0.003503 -0.007067 -0.004232 0.011299 2.516056 2.472626 -0.150993 0.575052 2.373171 0.059188 2.702371 -0.000010 18 H -2.145285 6.115906 11.556277 0.088356 1.589190 0.13823744E+02 0.15801673E+03 2.320748 2.213738 -1.911581 1.918270 0.992900 5.176898 16.447485 0.403061 1.329408 -0.691453 0.004709 -0.034210 -0.035720 0.049684 -0.000920 -0.004979 0.006656 -0.005451 0.015418 -0.007804 -0.003275 0.011079 2.365183 1.945768 0.244711 -0.076622 2.523444 0.560571 2.626337 0.000003 19 H -0.751170 11.483992 18.098734 0.101192 1.433885 0.12426129E+02 0.13826481E+03 2.179693 2.113097 -1.788682 1.994908 0.991577 4.805780 15.049464 0.408504 1.347517 -0.689323 -0.041659 0.008259 -0.032512 0.053485 0.000046 0.006588 -0.002797 0.005302 0.006882 -0.006361 -0.002463 0.008824 2.197491 2.365798 -0.030680 0.485952 2.104010 0.151127 2.122665 -0.000007 20 H 2.185241 7.882357 19.207188 0.056546 1.374121 0.12293661E+02 0.13538992E+03 2.068867 2.060672 -1.492719 2.115401 0.990747 4.658230 14.155999 0.429371 1.295293 -0.701490 0.027279 -0.015141 0.034421 0.046457 -0.002644 0.004334 -0.003321 0.004062 0.003788 -0.004566 -0.002864 0.007430 2.086586 2.064955 0.008664 0.278350 1.912550 -0.089659 2.282254 -0.000008 21 H 3.453084 7.148283 17.554818 0.062784 1.260594 0.10525080E+02 0.11079683E+03 1.923850 1.885368 -1.035368 2.340287 0.992564 4.161662 12.112594 0.459416 1.266480 -0.709910 0.032790 -0.028761 0.007879 0.044322 -0.006147 0.003742 -0.001449 0.000582 -0.005637 -0.005984 -0.002463 0.008447 1.961673 2.160402 -0.378178 0.107240 2.046585 -0.192927 1.678031 -0.000009 22 H 0.260884 6.559924 17.425928 0.054103 1.474017 0.13005917E+02 0.14384173E+03 2.104084 2.070559 -1.193459 2.254074 0.992206 4.367699 12.880238 0.448019 1.236134 -0.716759 -0.029265 -0.007637 -0.031931 0.043981 0.002429 0.004833 0.004190 -0.000071 0.009773 -0.004643 -0.003892 0.008535 2.130621 2.125626 0.131360 0.324301 1.751223 0.060712 2.515013 -0.000010 23 H -0.491189 7.148283 10.324089 0.060802 1.436785 0.12968435E+02 0.14415965E+03 2.107769 2.099514 -1.363241 2.180673 0.990396 4.519311 13.617557 0.432283 1.274622 -0.707162 0.003987 -0.032619 -0.031781 0.045715 -0.000592 -0.001708 0.004956 -0.000890 0.011199 -0.004506 -0.002569 0.007075 2.122717 1.961187 0.051258 0.006961 2.232554 0.304213 2.174409 0.000007 24 H -0.387630 8.993090 9.042922 0.054045 1.366887 0.11607983E+02 0.12473163E+03 1.996908 1.953442 -1.000639 2.342494 0.993999 4.231578 12.283720 0.462393 1.232751 -0.717544 0.016891 -0.001427 -0.038897 0.042431 -0.002004 -0.005982 -0.000086 -0.002888 0.008782 -0.007082 0.000268 0.006813 2.033087 1.961359 -0.082613 -0.369221 1.660289 0.090983 2.477612 0.000009 25 H 1.085285 9.008211 12.004815 0.052006 1.811900 0.17115461E+02 0.20160523E+03 2.369476 2.340355 -1.319832 2.188653 0.992035 4.559751 13.624425 0.433298 1.200069 -0.726157 0.009819 0.037302 0.022865 0.044840 0.005283 0.006331 0.004994 -0.003375 -0.018184 -0.009949 -0.002032 0.011981 2.378891 2.051579 -0.093315 0.026252 2.575199 0.380494 2.509896 0.000004 26 H -1.237836 13.478637 18.518915 0.075853 1.339827 0.11948592E+02 0.13115640E+03 2.062355 2.054580 -1.625213 2.065987 0.990032 4.669907 14.345971 0.421185 1.324832 -0.694888 -0.038965 0.008017 -0.028202 0.048764 -0.003349 0.004883 -0.003069 0.002658 0.000358 -0.004229 -0.003617 0.007845 2.068981 2.228573 0.114458 0.230401 1.953544 0.082297 2.024827 -0.000006 27 H 3.225861 1.136852 20.256352 0.053543 1.457402 0.12520990E+02 0.13663866E+03 2.063319 2.013327 -0.974997 2.353209 0.995194 4.201532 12.152778 0.462327 1.214008 -0.722799 -0.022865 0.037353 -0.002528 0.043869 -0.006190 0.000023 -0.000561 -0.003052 -0.014468 -0.004947 -0.003855 0.008802 2.104679 2.082277 -0.385901 -0.041318 2.473372 -0.168183 1.758387 -0.000013 28 H 6.500094 1.077741 19.163365 0.059337 1.524265 0.13759372E+02 0.15355285E+03 2.115669 2.105467 -1.030538 2.328636 0.994251 4.252528 12.390617 0.454273 1.208174 -0.724530 0.042092 0.011720 0.014338 0.045985 0.002934 0.002376 0.002489 0.011071 -0.010786 -0.006175 -0.002585 0.008761 2.111170 2.537627 0.080631 0.275152 1.881151 0.029401 1.914733 -0.000016 29 H 1.737293 6.704265 15.858626 0.120532 1.576663 0.14028520E+02 0.15672087E+03 2.143531 2.109276 -1.282452 2.223911 0.998355 4.042810 11.640589 0.461004 1.189285 -0.730154 -0.013207 -0.022819 0.005630 0.026960 0.011657 0.003614 0.001384 -0.018170 -0.012638 -0.013450 -0.003813 0.017262 2.141604 2.067740 0.464701 -0.027555 2.297941 0.003939 2.059130 -0.000013 30 H 1.695464 8.426726 15.482267 0.113440 1.578085 0.14051930E+02 0.15966418E+03 2.239619 2.177675 -1.608684 2.051213 0.995437 4.732025 14.502922 0.425945 1.265557 -0.707116 -0.007902 0.025615 -0.005915 0.027451 -0.000471 0.002722 -0.004321 -0.005881 0.013674 -0.006005 -0.001843 0.007849 2.255723 2.293901 -0.538141 0.363235 2.241782 -0.242729 2.231485 -0.000004 31 H 3.168437 7.498824 15.201287 0.126774 1.397044 0.11245446E+02 0.11934336E+03 2.006501 1.906445 -1.130772 2.301625 0.998618 3.881540 11.034490 0.476191 1.212002 -0.723844 0.022155 0.003152 -0.008044 0.023780 0.000397 -0.005342 -0.000435 0.010617 0.000932 -0.005496 -0.003124 0.008620 2.067917 2.389161 -0.213237 -0.540651 1.547648 0.189318 2.266941 -0.000005 32 H 3.907783 9.393119 18.310113 0.112648 1.340228 0.11441877E+02 0.12365481E+03 2.036332 1.990546 -1.383610 2.175577 0.996310 4.349723 13.055515 0.436429 1.298610 -0.701680 0.002913 -0.003424 0.026899 0.027273 0.004017 0.005677 0.003174 -0.002199 0.020850 -0.008238 -0.002588 0.010826 2.052005 1.963758 0.145519 0.402504 1.816404 0.215069 2.375854 -0.000011 33 H 4.464082 9.097565 16.662899 0.130134 1.472740 0.12286013E+02 0.13253300E+03 2.045620 1.972098 -1.044840 2.342990 0.999350 3.772309 10.609116 0.478317 1.187073 -0.731844 0.014139 -0.009147 -0.018139 0.024751 0.000017 -0.005960 0.001459 0.005190 -0.000012 -0.005302 -0.002176 0.007478 2.075906 2.545344 -0.053824 -0.499199 1.738839 0.113993 1.943535 -0.000012 34 H 2.991908 10.026842 16.943879 0.125455 1.464745 0.12850464E+02 0.14193627E+03 2.122841 2.083436 -1.322540 2.220110 0.996995 4.120914 12.211943 0.437783 1.266698 -0.711189 -0.022411 0.013796 -0.014091 0.029852 -0.005032 0.004313 -0.004292 -0.014152 -0.014594 -0.009083 -0.003723 0.012805 2.130879 2.102814 -0.356905 0.159151 2.554582 -0.171013 1.735239 -0.000008 35 H 1.053839 4.579025 18.714828 0.128784 1.324600 0.10468244E+02 0.10795543E+03 1.859257 1.780600 -0.979016 2.366422 0.999505 3.613491 9.776386 0.522932 1.135769 -0.743659 -0.022674 -0.015073 -0.002413 0.027333 0.006078 0.002995 -0.000506 -0.002797 -0.022685 -0.008792 -0.001352 0.010144 1.906867 1.842068 0.441430 -0.049335 2.392165 -0.125865 1.486368 -0.000021 36 H 2.381427 5.343342 17.843532 0.128681 1.440834 0.12056754E+02 0.12932341E+03 1.995875 1.935862 -1.148446 2.286899 0.998593 3.818538 10.674811 0.489903 1.165600 -0.735905 0.013503 0.002807 -0.025702 0.029169 -0.005072 -0.009519 0.000834 0.007288 0.019982 -0.010694 -0.003474 0.014168 2.022870 2.144859 -0.106181 -0.519454 1.836749 -0.020207 2.087002 -0.000019 37 H 2.195214 5.610027 19.578391 0.126619 1.210389 0.99111454E+01 0.10283606E+03 1.877810 1.833666 -1.132609 2.301857 0.998572 3.964204 11.475898 0.464020 1.272178 -0.708713 0.008846 0.010665 0.021845 0.025869 -0.003425 0.009699 0.003993 0.001233 0.014817 -0.011760 -0.000177 0.011938 1.902057 1.803678 -0.034746 0.407507 1.608951 -0.098907 2.293541 -0.000013 38 H -0.942275 5.928951 19.361856 0.128782 1.228130 0.98333451E+01 0.10154336E+03 1.881756 1.816329 -1.032675 2.352675 0.999132 3.848643 11.013660 0.471451 1.258111 -0.712678 -0.008901 -0.021647 -0.008321 0.024841 0.006476 -0.002595 0.003229 -0.002049 -0.013015 -0.008451 -0.000325 0.008775 1.921257 2.020687 0.466271 -0.061230 2.184480 -0.050300 1.558605 -0.000015 39 H 0.055933 7.009441 20.333686 0.113631 1.356891 0.11535528E+02 0.12392852E+03 2.001688 1.958337 -1.140453 2.285059 0.998657 4.109116 11.980430 0.457303 1.246719 -0.714548 0.020097 0.004811 0.013648 0.024765 -0.000663 0.004835 0.004263 0.007851 0.011501 -0.008074 -0.000382 0.008456 2.021765 1.827498 -0.003380 0.221454 1.619148 -0.032797 2.618649 -0.000012 40 H -0.986235 7.667908 19.070564 0.118417 1.362740 0.11523762E+02 0.12554839E+03 2.093279 2.021430 -1.619605 2.054853 0.995197 4.643730 14.284491 0.422800 1.329702 -0.693173 -0.014625 0.020331 -0.013555 0.028477 -0.009093 0.000663 0.001582 0.006145 -0.010787 -0.008385 -0.003021 0.011406 2.135692 2.349577 -0.511082 0.041116 2.298647 -0.196213 1.758851 -0.000010 41 H 0.479963 10.590456 10.726226 0.121500 1.559664 0.13485779E+02 0.14895897E+03 2.110458 2.050944 -1.356695 2.191942 0.997964 4.023877 11.465221 0.474081 1.169669 -0.734279 0.027854 -0.006157 0.008939 0.029894 0.001098 0.007917 0.007004 0.018048 -0.032406 -0.016387 -0.000778 0.017165 2.125273 2.652427 -0.005114 0.149154 1.963350 -0.131604 1.760041 0.000009 42 H -0.825271 11.273667 9.756973 0.120343 1.299665 0.97686956E+01 0.10048599E+03 1.939515 1.791792 -1.037920 2.339415 0.998764 3.881086 11.004845 0.483134 1.232452 -0.717953 -0.010138 0.009796 -0.019805 0.024310 -0.001330 0.004035 -0.004644 -0.014254 0.023960 -0.011948 0.000389 0.011559 2.057460 1.662569 -0.235451 0.224135 2.427181 -0.761961 2.082629 0.000008 43 H -1.138014 10.740295 11.409343 0.123796 1.674101 0.14812923E+02 0.16942757E+03 2.295270 2.211080 -1.556345 2.097692 0.996223 4.436644 13.352887 0.432677 1.237654 -0.715757 -0.019706 0.002967 0.019374 0.027793 0.001971 -0.002345 0.007515 -0.004584 -0.006647 -0.008674 0.000051 0.008623 2.333973 2.045612 -0.091976 -0.513998 1.982539 0.040191 2.973769 0.000006 44 H -2.699359 9.789024 8.968166 0.122983 1.291107 0.10042967E+02 0.10356759E+03 1.898589 1.796143 -0.983782 2.364466 0.999425 3.787758 10.600082 0.493053 1.204623 -0.725252 0.000274 0.022132 -0.009845 0.024225 -0.000904 0.002367 -0.008432 -0.001626 -0.010663 -0.009651 0.000606 0.009045 1.967755 1.658189 -0.233024 0.310673 2.227499 -0.574195 2.017579 0.000012 45 H -2.588551 8.041818 9.182124 0.118052 1.317696 0.10865539E+02 0.11577912E+03 2.003262 1.929783 -1.368756 2.181256 0.997294 4.277606 12.698623 0.447229 1.285277 -0.704341 0.002867 -0.027388 -0.008981 0.028965 0.001104 0.003285 0.009255 -0.006825 -0.013655 -0.010573 -0.001117 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12.455502 5.675522 -5.851380 11.003173 -2.058176 12.649437 0.000000 211 C 0.055169 11.405635 18.812784 0.088382 34.159823 0.41261359E+03 0.96338122E+04 9.465398 6.978566 -0.089057 1.986677 0.997489 27.506691 80.407740 0.592695 0.442609 -1.041656 0.015684 0.001079 0.004235 0.016281 0.015254 -0.080103 -0.033785 0.026435 0.026287 -0.074755 -0.024523 0.099278 11.592768 8.075281 -2.547057 1.156217 19.041300 4.024548 7.661723 -0.000025 212 C 1.647918 7.912599 18.271446 0.048897 27.432743 0.40648193E+03 0.94654137E+04 8.421279 7.114525 -0.570765 1.842145 0.995443 27.649762 81.003839 0.563282 0.466962 -1.026691 -0.048973 0.042731 -0.038604 0.075594 -0.033322 -0.000866 -0.020385 -0.037103 -0.050130 -0.037067 -0.013866 0.050933 9.525865 10.248858 0.243749 -1.977345 10.901874 -0.885440 7.426864 -0.000010 213 C 2.786539 7.944217 17.255793 0.076462 26.346047 0.41788802E+03 0.97873207E+04 8.033184 7.048894 -0.361200 1.903159 0.998414 27.407041 80.222976 0.586528 0.445875 -1.039815 -0.017064 0.061079 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-0.000007 219 C 3.834174 0.290055 20.537333 0.077298 26.731985 0.42944654E+03 0.10118982E+05 7.988133 7.034159 -0.370114 1.891076 0.998842 27.823933 81.481948 0.601633 0.432062 -1.048845 0.023236 -0.051343 0.070344 0.090134 0.008785 -0.001227 0.008298 0.011591 0.023027 -0.016927 0.005237 0.011691 8.633695 8.665160 0.536221 -1.086601 8.479154 0.501335 8.756770 -0.000008 220 C 5.599731 0.936150 18.583360 0.072934 26.869651 0.44716835E+03 0.10607325E+05 7.977329 7.151903 -0.341959 1.903495 0.998222 27.552991 80.060768 0.601960 0.428947 -1.054339 -0.032652 0.022080 -0.061587 0.073120 -0.001106 -0.018994 0.000848 -0.021476 -0.028497 -0.026819 0.010910 0.015909 8.678230 7.952910 -0.456956 -1.449922 10.584096 -0.519392 7.497683 -0.000011 221 C 3.594774 9.202040 17.294460 -0.406084 30.650956 0.54339378E+03 0.13485724E+05 8.170850 7.423091 0.179831 1.998926 0.998917 33.268913 97.742693 0.649023 0.380265 -1.090425 -0.048491 -0.064967 -0.016478 0.082726 0.011902 0.015546 0.006853 0.002111 0.049684 -0.021306 -0.006571 0.027877 8.545634 9.944942 1.621565 0.247322 8.835823 0.577086 6.856136 -0.000018 222 C 2.311829 7.618420 15.848314 -0.423556 31.855266 0.56786251E+03 0.14270448E+05 8.448936 7.638792 -0.016782 1.932876 0.998161 34.035365 101.117300 0.632520 0.385334 -1.085189 0.022730 0.032709 0.062089 0.073767 0.025534 0.006927 0.004304 -0.028036 0.023292 -0.033363 0.005486 0.027877 8.913850 8.453387 -0.229228 0.502089 6.933386 1.148022 11.354776 -0.000015 223 C 1.669408 5.462938 18.645227 -0.413915 31.836991 0.55677972E+03 0.13831805E+05 8.337559 7.499243 0.307381 2.032202 0.999756 33.076988 95.627468 0.650921 0.378776 -1.097054 -0.050314 0.058892 -0.011757 0.078345 -0.014296 -0.001950 0.009669 -0.004613 -0.023584 -0.015106 -0.005945 0.021051 8.899315 8.474717 -1.347827 0.101012 10.872626 -1.257973 7.350602 -0.000036 224 C -0.356903 6.834858 19.351545 -0.413008 32.745895 0.58157136E+03 0.14688491E+05 8.635633 7.758050 0.056912 1.958314 0.998317 33.786703 100.320772 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0.54256113E+03 0.13485027E+05 8.223253 7.453188 0.063874 1.960061 0.998625 33.682300 99.635757 0.641854 0.383943 -1.085777 -0.015547 0.055328 -0.041327 0.070787 0.010920 0.008363 -0.024722 -0.026922 0.019745 -0.030185 -0.003092 0.033277 8.584789 8.858545 -0.949500 0.516367 7.227636 -0.994874 9.668188 -0.000001 228 C 2.040445 8.249393 10.272533 -0.410808 32.611632 0.55805206E+03 0.13912320E+05 8.567391 7.556751 0.213718 2.003765 0.999381 33.410136 97.698050 0.640257 0.383731 -1.090273 -0.047562 -0.013661 0.065119 0.081788 0.009100 -0.007208 -0.002216 -0.006734 0.003719 -0.012163 -0.000338 0.012501 9.327872 10.931351 -0.695030 -2.730616 7.092477 -0.309976 9.959787 0.000012 229 C -2.106494 12.948015 21.063204 -0.407342 31.601897 0.55226062E+03 0.13789699E+05 8.424249 7.527437 0.006976 1.945140 0.998640 33.632151 99.780413 0.637550 0.384753 -1.084996 0.043461 0.046007 -0.016866 0.065498 0.020074 -0.002150 -0.002572 -0.011382 0.002878 -0.021347 0.000400 0.020947 8.961771 11.212523 1.800966 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2.017005 13.330173 8.573763 -0.416148 30.238065 0.53790390E+03 0.13292525E+05 8.072666 7.368743 0.232029 2.014711 0.999198 33.132610 96.584839 0.654772 0.378541 -1.093562 0.023335 -0.028059 -0.053455 0.064724 -0.008037 -0.010105 0.019264 -0.029687 0.052362 -0.026435 -0.008288 0.034723 8.374437 8.257124 0.063879 -1.393110 8.631146 -0.130576 8.235042 0.000021 280 C 3.191859 11.508736 7.295174 -0.415409 32.537235 0.56089003E+03 0.13994283E+05 8.520304 7.545591 0.254786 2.015336 0.999607 33.433348 97.656122 0.644901 0.380662 -1.092974 -0.038221 0.070150 0.006887 0.080183 -0.013359 -0.003669 0.007762 -0.010481 0.016007 -0.017108 -0.000472 0.017580 9.300205 7.704308 -0.881261 -0.882501 12.931367 -0.802970 7.264941 0.000018 281 C 7.364470 10.127192 19.671192 0.039492 35.783114 0.43745269E+03 0.10339050E+05 9.593706 7.067899 0.078772 2.022113 0.998732 28.351663 82.727347 0.605168 0.428234 -1.052837 -0.011853 0.000421 0.021550 0.024598 0.023707 0.051001 0.038154 0.029825 -0.083314 -0.066099 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0.10061692E+05 8.563001 7.237057 -0.531272 1.854311 0.994879 27.831674 81.681907 0.565761 0.459704 -1.031938 -0.034245 0.027461 -0.064015 0.077619 -0.011764 0.032436 0.001118 0.021237 0.021992 -0.030651 -0.009977 0.040628 9.816839 11.279799 -0.297313 0.478129 7.732693 2.146983 10.438024 0.000001 288 C 5.591275 9.131931 2.918070 0.071864 26.535581 0.43789580E+03 0.10351604E+05 7.978114 7.139766 -0.345300 1.905160 0.998160 27.494997 80.222113 0.593527 0.436544 -1.047845 -0.055291 0.040494 -0.040838 0.079778 0.002616 -0.003378 -0.003314 -0.000835 -0.024965 -0.009685 0.001524 0.008161 8.611079 8.506092 -0.069454 -1.105267 8.912679 1.110943 8.414466 0.000003 289 C 7.537950 8.109177 1.482235 0.063691 27.347048 0.43448881E+03 0.10265463E+05 8.096359 7.046167 -0.455967 1.864320 0.998259 27.858408 81.634664 0.604989 0.428508 -1.051243 0.038190 -0.059557 0.027962 0.076075 0.006328 0.002104 0.014905 0.019453 0.002007 -0.021070 0.005184 0.015886 8.923353 10.852111 -0.825219 1.067750 6.909668 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10.694438 8.080004 -0.180388 1.954518 0.998857 29.070379 82.476455 0.605464 0.401202 -1.090122 0.015110 -0.054719 -0.102429 0.117107 -0.009362 -0.031032 -0.064344 0.063528 -0.021243 -0.088935 0.026993 0.061942 13.077598 13.791741 5.752990 -5.685856 12.055115 -2.342730 13.385937 -0.000004 307 N 0.407967 12.377527 19.562924 -0.195137 41.099208 0.56533404E+03 0.14039360E+05 10.116199 7.787689 -0.248694 1.932720 0.999132 28.960594 82.580865 0.613085 0.402294 -1.085167 -0.068299 0.047680 -0.053965 0.099249 -0.021068 -0.045328 -0.002472 -0.057257 -0.063209 -0.067511 0.018300 0.049211 12.177032 9.092515 -2.538840 1.434090 18.499685 3.453533 8.938895 -0.000018 308 N 0.707940 4.584524 5.214889 -0.191042 42.249371 0.59919396E+03 0.15021397E+05 10.241242 7.997038 -0.129326 1.976968 0.998735 28.642043 80.703361 0.610437 0.400242 -1.092111 -0.086046 0.047268 0.076018 0.124165 -0.011663 0.064555 0.000604 -0.048162 -0.144330 -0.093317 0.037255 0.056063 12.105032 9.147408 -3.468325 -0.606520 17.780003 -4.052642 9.387684 -0.000009 309 N 2.838403 5.788735 25.076838 -0.207546 44.851695 0.61023264E+03 0.15386931E+05 10.694528 8.080064 -0.180408 1.954509 0.998857 29.070570 82.477356 0.605458 0.401204 -1.090120 -0.015114 0.054720 -0.102428 0.117108 -0.009361 0.031032 0.064343 0.063525 -0.021245 -0.088932 0.026992 0.061940 13.077717 13.791870 5.753048 5.685923 12.055217 2.342764 13.386063 0.000006 310 N 1.072279 1.369171 6.673924 -0.195139 41.099649 0.56534043E+03 0.14039573E+05 10.116305 7.787761 -0.248737 1.932702 0.999132 28.960863 82.582069 0.613078 0.402297 -1.085164 0.068297 -0.047680 -0.053966 0.099248 -0.021068 0.045327 0.002471 -0.057256 -0.063209 -0.067509 0.018298 0.049212 12.177170 9.092622 -2.538888 -1.434110 18.499908 -3.453566 8.938980 -0.000005 311 N 7.220940 4.584524 7.674111 -0.191039 42.249198 0.59919074E+03 0.15021298E+05 10.241223 7.997021 -0.129337 1.976966 0.998735 28.641967 80.703125 0.610437 0.400242 -1.092110 -0.086044 0.047268 -0.076019 0.124164 -0.011663 -0.064556 -0.000604 -0.048160 -0.144336 -0.093320 0.037256 0.056063 12.105011 9.147386 -3.468311 0.606524 17.779969 4.052641 9.387677 -0.000010 312 N 9.351403 5.788735 13.590162 -0.207538 44.851233 0.61022587E+03 0.15386704E+05 10.694421 8.079992 -0.180388 1.954519 0.998856 29.070332 82.476272 0.605464 0.401202 -1.090123 -0.015112 0.054719 0.102428 0.117107 -0.009360 -0.031032 -0.064343 0.063526 -0.021246 -0.088932 0.026991 0.061941 13.077576 13.791720 5.752985 -5.685843 12.055099 -2.342733 13.385907 -0.000007 313 N 7.585279 1.369171 6.215076 -0.195142 41.099942 0.56534496E+03 0.14039720E+05 10.116370 7.787805 -0.248753 1.932695 0.999132 28.961021 82.582749 0.613074 0.402298 -1.085162 0.068297 -0.047680 0.053966 0.099248 -0.021068 -0.045325 -0.002470 -0.057254 -0.063210 -0.067507 0.018296 0.049211 12.177256 9.092677 -2.538921 1.434107 18.500063 3.453593 8.939028 -0.000004 314 N 7.285306 9.162174 20.563111 -0.191038 42.249189 0.59919123E+03 0.15021307E+05 10.241205 7.997014 -0.129313 1.976973 0.998735 28.641954 80.702973 0.610439 0.400241 -1.092112 0.086045 -0.047269 -0.076021 0.124166 -0.011663 0.064557 0.000603 -0.048159 -0.144335 -0.093320 0.037257 0.056063 12.104982 9.147366 -3.468299 -0.606521 17.779921 -4.052629 9.387659 -0.000020 315 N 5.154843 7.957963 0.701162 -0.207543 44.851315 0.61022665E+03 0.15386735E+05 10.694458 8.080015 -0.180402 1.954514 0.998856 29.070375 82.476555 0.605461 0.401203 -1.090121 0.015109 -0.054716 0.102427 0.117105 -0.009363 0.031032 0.064345 0.063532 -0.021240 -0.088937 0.026995 0.061942 13.077626 13.791769 5.753004 5.685869 12.055149 2.342725 13.385960 0.000009 316 N 6.920967 12.377527 19.104076 -0.195139 41.099488 0.56533834E+03 0.14039499E+05 10.116257 7.787729 -0.248711 1.932712 0.999132 28.960750 82.581518 0.613082 0.402295 -1.085166 -0.068298 0.047681 0.053966 0.099249 -0.021067 0.045327 0.002472 -0.057256 -0.063210 -0.067509 0.018298 0.049210 12.177107 9.092566 -2.538868 -1.434093 18.499820 -3.453551 8.938936 -0.000017 317 Cl 3.488380 12.580978 22.035034 -0.378970 139.854529 0.38902713E+04 0.14837664E+06 18.444395 16.889401 1.236636 2.047858 0.999674 73.512684 218.389349 0.584037 0.274967 -1.258600 0.128160 0.069077 0.142269 0.203561 0.040022 0.089282 -0.015839 0.136729 -0.048074 -0.101322 -0.032949 0.134271 19.449405 23.327276 -0.118838 3.466285 17.660832 -3.875896 17.360108 -0.000035 318 Cl 0.092943 10.619324 14.786261 -0.412427 127.404838 0.36413204E+04 0.13642040E+06 17.021458 16.159644 1.439336 2.097949 0.999925 73.402603 215.172748 0.607925 0.268928 -1.267312 0.076697 0.157574 -0.026525 0.177245 0.056906 0.025286 -0.028309 -0.017047 0.072963 -0.082930 0.035360 0.047570 17.747491 14.568982 2.551128 3.342676 15.134753 2.306196 23.538739 -0.000009 319 Cl -3.500457 10.454364 13.363315 -0.456353 134.510808 0.41304410E+04 0.15987495E+06 17.831637 17.412299 1.207317 2.024699 0.999890 75.914544 227.011479 0.574877 0.275263 -1.258568 -0.055322 0.065394 -0.093332 0.126680 -0.029660 0.010846 0.010167 0.063174 0.245198 -0.085282 0.001972 0.083309 17.952286 15.533682 -2.453182 -0.582492 14.502231 0.813320 23.820944 0.000044 320 Cl -2.647523 8.619180 16.879434 -0.445137 153.034570 0.49025901E+04 0.19682365E+06 19.119737 18.791861 1.405422 2.083487 0.999733 75.287155 224.609827 0.564819 0.270113 -1.272526 -0.048363 -0.089163 0.041269 0.109509 0.014881 0.013248 -0.049965 0.021476 -0.181894 -0.087238 0.036008 0.051230 19.234942 21.568507 1.319715 0.368515 17.752476 -0.664979 18.383841 -0.000033 321 Cl 11.017866 1.165720 9.146034 -0.378939 139.854255 0.38902589E+04 0.14837606E+06 18.444383 16.889386 1.236629 2.047858 0.999674 73.512551 218.388932 0.584037 0.274967 -1.258599 -0.128161 -0.069090 0.142268 0.203566 0.040019 -0.089282 0.015834 0.136719 -0.048077 -0.101315 -0.032953 0.134268 19.449394 23.327309 -0.118817 -3.466291 17.660788 3.875858 17.360086 0.000062 322 Cl 1.387303 3.127374 1.897261 -0.412409 127.404357 0.36413016E+04 0.13641951E+06 17.021405 16.159593 1.439366 2.097959 0.999925 73.402486 215.172199 0.607926 0.268928 -1.267313 -0.076711 -0.157566 -0.026541 0.177246 0.056915 -0.025279 0.028316 -0.017043 0.072984 -0.082940 0.035358 0.047582 17.747436 14.568935 2.551126 -3.342671 15.134713 -2.306207 23.538659 0.000034 323 Cl 4.980703 3.292334 0.474315 -0.456289 134.509427 0.41303868E+04 0.15987233E+06 17.831517 17.412191 1.207371 2.024719 0.999890 75.914060 227.009657 0.574879 0.275263 -1.258568 0.055306 -0.065382 -0.093362 0.126688 -0.029655 -0.010861 -0.010158 0.063153 0.245279 -0.085283 0.001945 0.083338 17.952157 15.533588 -2.453165 0.582494 14.502148 -0.813306 23.820736 0.000009 324 Cl 4.127769 5.127518 3.990434 -0.445118 153.033813 0.49025563E+04 0.19682191E+06 19.119655 18.791782 1.405422 2.083489 0.999733 75.286978 224.608922 0.564821 0.270112 -1.272527 0.048351 0.089173 0.041257 0.109507 0.014880 -0.013248 0.049963 0.021461 -0.181882 -0.087234 0.036008 0.051226 19.234863 21.568415 1.319719 -0.368517 17.752412 0.664947 18.383761 0.000028 325 Cl 4.504866 1.165720 3.742966 -0.378911 139.854761 0.38902749E+04 0.14837683E+06 18.444439 16.889432 1.236635 2.047861 0.999674 73.512563 218.389140 0.584035 0.274967 -1.258599 -0.128165 -0.069099 -0.142257 0.203564 0.040019 0.089281 -0.015839 0.136715 -0.048099 -0.101317 -0.032948 0.134266 19.449457 23.327403 -0.118819 3.466303 17.660837 -3.875874 17.360132 0.000064 326 Cl 7.900303 3.127374 10.991739 -0.412419 127.403611 0.36412757E+04 0.13641828E+06 17.021335 16.159533 1.439381 2.097964 0.999925 73.402317 215.171413 0.607928 0.268928 -1.267313 -0.076697 -0.157573 0.026544 0.177246 0.056908 0.025276 -0.028318 -0.017052 0.072982 -0.082933 0.035353 0.047580 17.747360 14.568874 2.551106 3.342645 15.134645 2.306186 23.538560 0.000027 327 Cl 11.493703 3.292334 12.414685 -0.456321 134.507620 0.41303122E+04 0.15986866E+06 17.831314 17.411993 1.207371 2.024718 0.999890 75.913856 227.008224 0.574884 0.275261 -1.258570 0.055320 -0.065386 0.093345 0.126684 -0.029659 0.010855 0.010160 0.063169 0.245242 -0.085286 0.001961 0.083325 17.951955 15.533402 -2.453118 -0.582489 14.501983 0.813301 23.820479 0.000008 328 Cl 10.640769 5.127518 8.898566 -0.445135 153.033181 0.49025314E+04 0.19682067E+06 19.119611 18.791741 1.405440 2.083494 0.999733 75.286809 224.608316 0.564821 0.270113 -1.272526 0.048367 0.089170 -0.041253 0.109510 0.014883 0.013250 -0.049961 0.021473 -0.181893 -0.087236 0.036006 0.051230 19.234814 21.568355 1.319711 0.368534 17.752377 -0.664954 18.383708 0.000028 329 Cl -3.024620 12.580978 16.631966 -0.378950 139.853026 0.38902173E+04 0.14837403E+06 18.444237 16.889263 1.236628 2.047857 0.999674 73.512492 218.388211 0.584041 0.274966 -1.258601 0.128164 0.069089 -0.142261 0.203562 0.040022 -0.089282 0.015835 0.136717 -0.048079 -0.101317 -0.032950 0.134267 19.449232 23.327088 -0.118831 -3.466258 17.660653 3.875829 17.359957 -0.000034 330 Cl 6.605943 10.619324 23.880739 -0.412431 127.404534 0.36413115E+04 0.13641998E+06 17.021432 16.159627 1.439343 2.097952 0.999925 73.402507 215.172351 0.607925 0.268928 -1.267312 0.076688 0.157578 0.026520 0.177244 0.056901 -0.025288 0.028307 -0.017052 0.072958 -0.082926 0.035360 0.047566 17.747456 14.568978 2.551122 -3.342668 15.134727 -2.306186 23.538664 -0.000005 331 Cl 3.012543 10.454364 25.303685 -0.456379 134.514459 0.41305872E+04 0.15988211E+06 17.832026 17.412663 1.207286 2.024688 0.999890 75.915116 227.014674 0.574868 0.275264 -1.258565 -0.055325 0.065401 0.093312 0.126670 -0.029660 -0.010841 -0.010173 0.063175 0.245190 -0.085281 0.001975 0.083306 17.952689 15.533992 -2.453247 0.582495 14.502532 -0.813355 23.821543 0.000035 332 Cl 3.865477 8.619180 21.787566 -0.445151 153.035079 0.49026124E+04 0.19682477E+06 19.119774 18.791898 1.405431 2.083488 0.999733 75.287303 224.610429 0.564819 0.270113 -1.272526 -0.048371 -0.089149 -0.041266 0.109500 0.014882 -0.013246 0.049964 0.021480 -0.181890 -0.087237 0.036006 0.051231 19.234976 21.568532 1.319709 -0.368538 17.752523 0.665004 18.383871 -0.000038 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000295 The total net atomic charge of the unit cell is -0.000008 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= 112972 The rms potential error without charges in kcal/mol is= 6.16042 The rms potential error with partial charges in kcal/mol is= 1.74500 The RRMSE value at monopole order= 0.28326 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.73442 The RRMSE value at monopole order with cloud penetration is= 0.28154 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40906 The RRMSE value at dipole order= 0.06640 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41267 The RRMSE value at dipole order with cloud penetration= 0.06699 ****************************************************** 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.