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8.189396 -0.128227 C 9.150170 15.062937 5.723713 -0.037181 C 7.093381 13.191241 5.827978 0.208155 C 8.617606 14.524171 4.570614 -0.084273 C 4.961681 4.306499 12.917317 0.209334 C 2.908746 2.429354 12.861733 -0.038232 C 4.437789 3.826586 14.082767 -0.197698 C 3.423244 2.893645 14.068236 -0.087795 C 8.633263 14.654230 6.935302 -0.084760 C 4.893997 7.968149 10.634371 -0.138755 C 3.429989 2.920892 11.694829 -0.083085 C 7.595835 13.589049 4.643637 -0.197383 C 4.926273 6.993065 11.653777 -0.180739 C 7.149744 10.587506 7.234657 -0.184053 C 4.451518 3.862189 11.717717 -0.198823 C 7.613901 13.742360 6.991612 -0.195234 C 10.232880 16.077620 5.644878 0.607050 C 1.819050 1.435015 12.846838 0.603213 C 7.153598 26.689830 28.140104 -0.128233 C 9.150170 21.266563 30.605787 -0.032889 C 7.093381 23.138259 30.501522 0.207995 C 8.617606 21.805329 31.758886 -0.084930 C 4.961681 32.023001 23.412183 0.209281 C 2.908746 33.900146 23.467767 -0.038137 C 4.437789 32.502914 22.246733 -0.197746 C 3.423244 33.435855 22.261264 -0.087783 C 8.633263 21.675270 29.394198 -0.085739 C 4.893997 28.361351 25.695129 -0.138702 C 3.429989 33.408608 24.634671 -0.083019 C 7.595835 22.740451 31.685863 -0.197204 C 4.926273 29.336435 24.675723 -0.180776 C 7.149744 25.741994 29.094843 -0.183993 C 4.451518 32.467311 24.611783 -0.198728 C 7.613901 22.587140 29.337888 -0.195116 C 10.232880 20.251880 30.684622 0.603544 C 1.819050 34.894485 23.482662 0.603214 C 4.889902 9.975354 8.525080 -0.128250 C 2.893330 12.441037 3.101813 -0.037185 C 4.950119 12.336772 4.973509 0.208164 C 3.425894 13.594136 3.640579 -0.084267 C 7.081819 5.247433 13.858251 0.209034 C 9.134754 5.303017 15.735396 -0.033858 C 7.605711 4.081983 14.338164 -0.197689 C 8.620256 4.096514 15.271105 -0.088386 C 3.410237 11.229448 3.510520 -0.084779 C 7.149503 7.530379 10.196601 -0.138709 C 8.613511 6.469921 15.243858 -0.084013 C 4.447665 13.521113 4.575701 -0.197374 C 7.117227 6.510973 11.171685 -0.180662 C 4.893756 10.930093 7.577244 -0.184062 C 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23.992728 0.208227 C 3.425894 3.640579 22.735364 -0.084350 C 7.081819 13.858251 31.082067 0.209035 C 9.134754 15.735396 31.026483 -0.033842 C 7.605711 14.338164 32.247517 -0.197645 C 8.620256 15.271105 32.232986 -0.088345 C 3.410237 3.510520 25.100052 -0.084792 C 7.149503 10.196601 28.799121 -0.138693 C 8.613511 15.243858 29.859579 -0.084002 C 4.447665 4.575701 22.808387 -0.197344 C 7.117227 11.171685 29.818527 -0.180660 C 4.893756 7.577244 25.399407 -0.184079 C 7.591982 14.302561 29.882467 -0.198636 C 4.429599 4.422390 25.156362 -0.195218 C 1.810620 2.087130 23.809628 0.607075 C 10.224450 16.729735 31.011588 0.599780 C 4.889902 27.804420 9.975354 -0.128227 C 2.893330 33.227687 12.441037 -0.037216 C 4.950119 31.355991 12.336772 0.208189 C 3.425894 32.688921 13.594136 -0.084355 C 7.081819 22.471249 5.247433 0.209293 C 9.134754 20.594104 5.303017 -0.038196 C 7.605711 21.991336 4.081983 -0.197644 C 8.620256 21.058395 4.096514 -0.087672 C 3.410237 32.818980 11.229448 -0.084739 C 7.149503 26.132899 7.530379 -0.138758 C 8.613511 21.085642 6.469921 -0.083119 C 4.447665 31.753799 13.521113 -0.197418 C 7.117227 25.157815 6.510973 -0.180701 C 4.893756 28.752256 10.930093 -0.184076 C 7.591982 22.026939 6.447033 -0.198873 C 4.429599 31.907110 11.173138 -0.195194 C 1.810620 34.242370 12.519872 0.607073 C 10.224450 19.599765 5.317912 0.603183 C 16.933402 28.140104 9.639670 -0.128241 C 14.936830 30.605787 15.062937 -0.037204 C 16.993619 30.501522 13.191241 0.208172 C 15.469394 31.758886 14.524171 -0.084307 C 19.125319 23.412183 4.306499 0.209042 C 21.178254 23.467767 2.429354 -0.033853 C 19.649211 22.246733 3.826586 -0.197645 C 20.663756 22.261264 2.893645 -0.088335 C 15.453737 29.394198 14.654230 -0.084769 C 19.193003 25.695129 7.968149 -0.138725 C 20.657011 24.634671 2.920892 -0.084024 C 16.491165 31.685863 13.589049 -0.197402 C 19.160727 24.675723 6.993065 -0.180650 C 16.937256 29.094843 10.587506 -0.184069 C 19.635482 24.611783 3.862189 -0.198679 C 16.473099 29.337888 13.742360 -0.195232 C 13.854120 30.684622 16.077620 0.607044 C 22.267950 23.482662 1.435015 0.599781 C 16.933402 8.189396 26.689830 -0.128195 C 14.936830 5.723713 21.266563 -0.032838 C 16.993619 5.827978 23.138259 0.207961 C 15.469394 4.570614 21.805329 -0.084981 C 19.125319 12.917317 32.023001 0.209297 C 21.178254 12.861733 33.900146 -0.038193 C 19.649211 14.082767 32.502914 -0.197629 C 20.663756 14.068236 33.435855 -0.087674 C 15.453737 6.935302 21.675270 -0.085687 C 19.193003 10.634371 28.361351 -0.138745 C 20.657011 11.694829 33.408608 -0.083123 C 16.491165 4.643637 22.740451 -0.197294 C 19.160727 11.653777 29.336435 -0.180713 C 16.937256 7.234657 25.741994 -0.183995 C 19.635482 11.717717 32.467311 -0.198850 C 16.473099 6.991612 22.587140 -0.195064 C 13.854120 5.644878 20.251880 0.603531 C 22.267950 12.846838 34.894485 0.603187 C 16.933402 26.689830 28.140104 -0.128233 C 14.936830 21.266563 30.605787 -0.032889 C 16.993619 23.138259 30.501522 0.207995 C 15.469394 21.805329 31.758886 -0.084930 C 19.125319 32.023001 23.412183 0.209281 C 21.178254 33.900146 23.467767 -0.038137 C 19.649211 32.502914 22.246733 -0.197746 C 20.663756 33.435855 22.261264 -0.087783 C 15.453737 21.675270 29.394198 -0.085739 C 19.193003 28.361351 25.695129 -0.138702 C 20.657011 33.408608 24.634671 -0.083019 C 16.491165 22.740451 31.685863 -0.197204 C 19.160727 29.336435 24.675723 -0.180776 C 16.937256 25.741994 29.094843 -0.183993 C 19.635482 32.467311 24.611783 -0.198728 C 16.473099 22.587140 29.337888 -0.195116 C 13.854120 20.251880 30.684622 0.603544 C 22.267950 34.894485 23.482662 0.603214 C 16.933402 9.639670 8.189396 -0.128227 C 14.936830 15.062937 5.723713 -0.037181 C 16.993619 13.191241 5.827978 0.208155 C 15.469394 14.524171 4.570614 -0.084273 C 19.125319 4.306499 12.917317 0.209334 C 21.178254 2.429354 12.861733 -0.038232 C 19.649211 3.826586 14.082767 -0.197698 C 20.663756 2.893645 14.068236 -0.087795 C 15.453737 14.654230 6.935302 -0.084760 C 19.193003 7.968149 10.634371 -0.138755 C 20.657011 2.920892 11.694829 -0.083085 C 16.491165 13.589049 4.643637 -0.197383 C 19.160727 6.993065 11.653777 -0.180739 C 16.937256 10.587506 7.234657 -0.184053 C 19.635482 3.862189 11.717717 -0.198823 C 16.473099 13.742360 6.991612 -0.195234 C 13.854120 16.077620 5.644878 0.607050 C 22.267950 1.435015 12.846838 0.603213 C 19.197098 26.354146 27.804420 -0.128236 C 21.193670 23.888463 33.227687 -0.032893 C 19.136881 23.992728 31.355991 0.207998 C 20.661106 22.735364 32.688921 -0.084926 C 17.005181 31.082067 22.471249 0.209249 C 14.952246 31.026483 20.594104 -0.038129 C 16.481289 32.247517 21.991336 -0.197717 C 15.466744 32.232986 21.058395 -0.087704 C 20.676763 25.100052 32.818980 -0.085751 C 16.937497 28.799121 26.132899 -0.138692 C 15.473489 29.859579 21.085642 -0.083054 C 19.639335 22.808387 31.753799 -0.197197 C 16.969773 29.818527 25.157815 -0.180750 C 19.193244 25.399407 28.752256 -0.183993 C 16.495018 29.882467 22.026939 -0.198773 C 19.657401 25.156362 31.907110 -0.195123 C 22.276380 23.809628 34.242370 0.603546 C 13.862550 31.011588 19.599765 0.603179 C 19.197098 9.975354 8.525080 -0.128250 C 21.193670 12.441037 3.101813 -0.037185 C 19.136881 12.336772 4.973509 0.208164 C 20.661106 13.594136 3.640579 -0.084267 C 17.005181 5.247433 13.858251 0.209034 C 14.952246 5.303017 15.735396 -0.033858 C 16.481289 4.081983 14.338164 -0.197689 C 15.466744 4.096514 15.271105 -0.088386 C 20.676763 11.229448 3.510520 -0.084779 C 16.937497 7.530379 10.196601 -0.138709 C 15.473489 6.469921 15.243858 -0.084013 C 19.639335 13.521113 4.575701 -0.197374 C 16.969773 6.510973 11.171685 -0.180662 C 19.193244 10.930093 7.577244 -0.184062 C 16.495018 6.447033 14.302561 -0.198670 C 19.657401 11.173138 4.422390 -0.195249 C 22.276380 12.519872 2.087130 0.607054 C 13.862550 5.317912 16.729735 0.599770 C 19.197098 27.804420 9.975354 -0.128227 C 21.193670 33.227687 12.441037 -0.037216 C 19.136881 31.355991 12.336772 0.208190 C 20.661106 32.688921 13.594136 -0.084355 C 17.005181 22.471249 5.247433 0.209293 C 14.952246 20.594104 5.303017 -0.038196 C 16.481289 21.991336 4.081983 -0.197644 C 15.466744 21.058395 4.096514 -0.087672 C 20.676763 32.818980 11.229448 -0.084739 C 16.937497 26.132899 7.530379 -0.138758 C 15.473489 21.085642 6.469921 -0.083119 C 19.639335 31.753799 13.521113 -0.197418 C 16.969773 25.157815 6.510973 -0.180701 C 19.193244 28.752256 10.930093 -0.184076 C 16.495018 22.026939 6.447033 -0.198873 C 19.657401 31.907110 11.173138 -0.195194 C 22.276380 34.242370 12.519872 0.607073 C 13.862550 19.599765 5.317912 0.603183 C 19.197098 8.525080 26.354146 -0.128253 C 21.193670 3.101813 23.888463 -0.037275 C 19.136881 4.973509 23.992728 0.208227 C 20.661106 3.640579 22.735364 -0.084350 C 17.005181 13.858251 31.082067 0.209035 C 14.952246 15.735396 31.026483 -0.033842 C 16.481289 14.338164 32.247517 -0.197644 C 15.466744 15.271105 32.232986 -0.088345 C 20.676763 3.510520 25.100052 -0.084792 C 16.937497 10.196601 28.799121 -0.138693 C 15.473489 15.243858 29.859579 -0.084002 C 19.639335 4.575701 22.808387 -0.197344 C 16.969773 11.171685 29.818527 -0.180660 C 19.193244 7.577244 25.399407 -0.184079 C 16.495018 14.302561 29.882467 -0.198636 C 19.657401 4.422390 25.156362 -0.195218 C 22.276380 2.087130 23.809628 0.607075 C 13.862550 16.729735 31.011588 0.599780 C 6.021750 11.889555 30.054305 0.201862 C 6.021750 9.919043 28.083793 0.068107 C 6.021750 8.885106 27.049856 0.056939 C 6.021750 6.901878 25.066628 0.201616 C 6.021750 24.439945 6.275195 0.201895 C 6.021750 26.410457 8.245707 0.068054 C 6.021750 27.444394 9.279644 0.056979 C 6.021750 29.427622 11.262872 0.201559 C 6.021750 6.275195 11.889555 0.201857 C 6.021750 8.245707 9.919043 0.068096 C 6.021750 9.279644 8.885106 0.056927 C 6.021750 11.262872 6.901878 0.201601 C 6.021750 30.054305 24.439945 0.201740 C 6.021750 28.083793 26.410457 0.068236 C 6.021750 27.049856 27.444394 0.056774 C 6.021750 25.066628 29.427622 0.201743 C 18.065250 24.439945 6.275195 0.201895 C 18.065250 26.410457 8.245707 0.068054 C 18.065250 27.444394 9.279644 0.056979 C 18.065250 29.427622 11.262872 0.201559 C 18.065250 11.889555 30.054305 0.201862 C 18.065250 9.919043 28.083793 0.068106 C 18.065250 8.885106 27.049856 0.056939 C 18.065250 6.901878 25.066628 0.201616 C 18.065250 30.054305 24.439945 0.201740 C 18.065250 28.083793 26.410457 0.068236 C 18.065250 27.049856 27.444394 0.056774 C 18.065250 25.066628 29.427622 0.201743 C 18.065250 6.275195 11.889555 0.201857 C 18.065250 8.245707 9.919043 0.068096 C 18.065250 9.279644 8.885106 0.056927 C 18.065250 11.262872 6.901878 0.201601 N 6.021750 12.902785 31.067535 -0.190685 N 6.021750 5.903180 24.067930 -0.180756 N 6.021750 23.426715 5.261965 -0.190745 N 6.021750 30.426320 12.261570 -0.180811 N 6.021750 5.261965 12.902785 -0.190759 N 6.021750 12.261570 5.903180 -0.180798 N 6.021750 31.067535 23.426715 -0.190664 N 6.021750 24.067930 30.426320 -0.180757 N 18.065250 23.426715 5.261965 -0.190745 N 18.065250 30.426320 12.261570 -0.180811 N 18.065250 12.902785 31.067535 -0.190685 N 18.065250 5.903180 24.067930 -0.180756 N 18.065250 31.067535 23.426715 -0.190664 N 18.065250 24.067930 30.426320 -0.180757 N 18.065250 5.261965 12.902785 -0.190759 N 18.065250 12.261570 5.903180 -0.180798 O 10.656330 6.734399 19.788679 -0.537544 O 1.394396 13.919285 35.355143 -0.532333 O 10.646936 4.519390 19.914379 -0.541326 O 1.389579 11.697009 35.223630 -0.554605 O 10.656330 29.595101 16.540821 -0.542888 O 1.394396 22.410215 0.974357 -0.527729 O 10.646936 31.810110 16.415121 -0.546163 O 1.389579 24.632491 1.105870 -0.549238 O 10.656330 16.540821 6.734399 -0.542885 O 1.394396 0.974357 13.919285 -0.532542 O 10.646936 16.415121 4.519390 -0.546134 O 1.389579 1.105870 11.697009 -0.554574 O 10.656330 19.788679 29.595101 -0.537529 O 1.394396 35.355143 22.410215 -0.532559 O 10.646936 19.914379 31.810110 -0.541248 O 1.389579 35.223630 24.632491 -0.554561 O 1.387170 11.430351 1.623929 -0.542903 O 10.649104 4.245465 17.190393 -0.527794 O 1.396564 13.645360 1.749629 -0.546130 O 10.653921 6.467741 17.058880 -0.549247 O 1.387170 24.899149 34.705571 -0.537545 O 10.649104 32.084035 19.139107 -0.532392 O 1.396564 22.684140 34.579871 -0.541246 O 10.653921 29.861759 19.270620 -0.554591 O 1.387170 1.623929 24.899149 -0.542851 O 10.649104 17.190393 32.084035 -0.527728 O 1.396564 1.749629 22.684140 -0.546229 O 10.653921 17.058880 29.861759 -0.549206 O 1.387170 34.705571 11.430351 -0.542856 O 10.649104 19.139107 4.245465 -0.532339 O 1.396564 34.579871 13.645360 -0.546260 O 10.653921 19.270620 6.467741 -0.554608 O 13.430670 29.595101 16.540821 -0.542888 O 22.692604 22.410215 0.974357 -0.527729 O 13.440064 31.810110 16.415121 -0.546163 O 22.697421 24.632491 1.105870 -0.549238 O 13.430670 6.734399 19.788679 -0.537544 O 22.692604 13.919285 35.355143 -0.532333 O 13.440064 4.519390 19.914379 -0.541326 O 22.697421 11.697009 35.223630 -0.554605 O 13.430670 19.788679 29.595101 -0.537529 O 22.692604 35.355143 22.410215 -0.532559 O 13.440064 19.914379 31.810110 -0.541248 O 22.697421 35.223630 24.632491 -0.554561 O 13.430670 16.540821 6.734399 -0.542885 O 22.692604 0.974357 13.919285 -0.532542 O 13.440064 16.415121 4.519390 -0.546134 O 22.697421 1.105870 11.697009 -0.554574 O 22.699830 24.899149 34.705571 -0.537545 O 13.437896 32.084035 19.139107 -0.532392 O 22.690436 22.684140 34.579871 -0.541246 O 13.433079 29.861759 19.270620 -0.554591 O 22.699830 11.430351 1.623929 -0.542903 O 13.437896 4.245465 17.190393 -0.527794 O 22.690436 13.645360 1.749629 -0.546130 O 13.433079 6.467741 17.058880 -0.549247 O 22.699830 34.705571 11.430351 -0.542856 O 13.437896 19.139107 4.245465 -0.532339 O 22.690436 34.579871 13.645360 -0.546260 O 13.433079 19.270620 6.467741 -0.554608 O 22.699830 1.623929 24.899149 -0.542851 O 13.437896 17.190393 32.084035 -0.527728 O 22.690436 1.749629 22.684140 -0.546230 O 13.433079 17.058880 29.861759 -0.549206 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 12.043500 6.798339 18.401982 0.845036 54.295704 0.79093266E+03 0.20278522E+05 12.626709 9.795355 0.919311 2.225109 0.995753 40.383225 98.710887 0.525143 0.454917 -1.108545 -0.000000 0.138990 -0.012327 0.139535 0.000000 0.000000 0.010642 0.172614 0.165551 -0.114566 0.055851 0.058715 17.836785 23.674449 -0.000001 -0.000001 8.012324 1.029579 21.823582 -0.000085 2 Cu 12.043500 29.531161 17.927518 0.867418 52.317540 0.75700900E+03 0.19175062E+05 12.271749 9.536188 1.005000 2.256136 0.996116 39.890688 96.553310 0.536773 0.450485 -1.112546 -0.000000 -0.145178 0.012910 0.145751 -0.000000 0.000000 0.011008 0.171724 0.164603 -0.114013 0.055585 0.058428 17.298472 22.944556 -0.000001 0.000000 7.791307 0.996876 21.159554 -0.650718 3 Cu 12.043500 17.927518 6.798339 0.867402 52.321444 0.75705499E+03 0.19176541E+05 12.272420 9.536511 1.004889 2.256090 0.996116 39.891471 96.556361 0.536760 0.450488 -1.112542 0.000000 0.012901 0.145175 0.145747 0.000000 0.000000 -0.011019 0.003570 -0.339890 -0.114016 0.055582 0.058434 17.300021 22.947256 -0.000000 0.000000 21.161079 -0.997465 7.791726 -0.650700 4 Cu 12.043500 18.401982 29.531161 0.845105 54.288837 0.79081182E+03 0.20274561E+05 12.625471 9.794428 0.919544 2.225194 0.995755 40.381613 98.703452 0.525184 0.454900 -1.108560 0.000000 -0.012337 -0.139027 0.139573 0.000000 0.000000 -0.010626 0.003538 -0.341622 -0.114539 0.055833 0.058706 17.835112 23.672783 0.000000 -0.000000 21.821102 -1.028915 8.011452 -0.000039 5 Cu 0.000000 11.366411 0.237232 0.867386 52.325944 0.75711953E+03 0.19178626E+05 12.273223 9.536998 1.004800 2.256054 0.996116 39.892369 96.560359 0.536739 0.450495 -1.112535 -0.000000 -0.145157 -0.012900 0.145729 0.000000 0.000000 -0.011015 0.171751 0.164611 -0.114029 0.055588 0.058441 17.301564 22.949502 0.000000 -0.000000 7.792193 -0.997446 21.162998 -0.650698 6 Cu 0.000000 24.963089 36.092268 0.845064 54.296507 0.79092355E+03 0.20278214E+05 12.626813 9.795251 0.919327 2.225109 0.995754 40.383222 98.710446 0.525150 0.454913 -1.108549 0.000000 0.138992 0.012332 0.139539 -0.000000 0.000000 -0.010635 0.172610 0.165527 -0.114559 0.055842 0.058717 17.837536 23.676320 0.000000 0.000000 8.012249 -1.029199 21.824039 0.000533 7 Cu 0.000000 0.237232 24.963089 0.867445 52.311970 0.75694201E+03 0.19172908E+05 12.270795 9.535706 1.005038 2.256166 0.996116 39.889567 96.548901 0.536792 0.450479 -1.112551 0.000000 -0.012915 0.145161 0.145734 0.000000 0.000000 0.011005 0.003568 -0.339771 -0.113974 0.055562 0.058413 17.297627 22.943976 0.000000 -0.000000 21.158003 0.996529 7.790904 -0.650644 8 Cu 0.000000 36.092268 11.366411 0.867433 52.314765 0.75697883E+03 0.19174102E+05 12.271312 9.535997 1.004953 2.256135 0.996116 39.890006 96.551079 0.536778 0.450484 -1.112546 -0.000000 0.012900 -0.145151 0.145723 0.000000 0.000000 0.011015 0.003569 -0.339774 -0.113977 0.055563 0.058414 17.298638 22.945325 -0.000001 -0.000000 21.159262 0.997380 7.791326 0.647783 9 Cu 0.000000 13.984314 0.406164 0.866563 51.725800 0.75403139E+03 0.19075927E+05 12.173544 9.517732 1.012232 2.259487 0.995898 39.785453 96.158049 0.537404 0.450514 -1.112813 -0.000000 0.142709 0.014167 0.143410 0.000000 0.000000 -0.010783 0.175695 0.161334 -0.115424 0.054465 0.060959 17.134830 22.967298 0.000000 -0.000000 8.048044 -0.995903 20.389147 0.655921 10 Cu 0.000000 22.345186 35.923336 0.834273 54.565115 0.80252789E+03 0.20653610E+05 12.679307 9.883020 0.906118 2.219609 0.995493 40.501359 99.230585 0.521459 0.456405 -1.107490 0.000000 -0.137332 -0.013549 0.137999 0.000000 0.000000 -0.010515 0.177824 0.163233 -0.116763 0.055057 0.061706 17.910063 24.042008 0.000000 0.000000 8.373492 -1.043112 21.314688 -0.000568 11 Cu 0.000000 35.923336 13.984314 0.866151 51.797244 0.75509560E+03 0.19110271E+05 12.186299 9.525745 1.009976 2.258607 0.995890 39.801359 96.226418 0.537049 0.450637 -1.112697 -0.000000 -0.014143 0.142376 0.143077 0.000000 0.000000 0.010788 0.007184 -0.344918 -0.115659 0.054581 0.061078 17.157026 22.999356 0.000000 -0.000000 20.416228 0.997199 8.055494 -0.658429 12 Cu 0.000000 0.406164 22.345186 0.866161 51.794985 0.75506479E+03 0.19109274E+05 12.185883 9.525505 1.010055 2.258636 0.995890 39.800980 96.224593 0.537060 0.450633 -1.112701 -0.000000 0.014137 -0.142389 0.143089 0.000000 0.000000 0.010779 0.007186 -0.344911 -0.115656 0.054577 0.061078 17.156225 22.998399 0.000001 -0.000000 20.415128 0.996719 8.055147 0.655571 13 Cu 12.043500 4.180436 18.570914 0.834132 54.588203 0.80288096E+03 0.20665204E+05 12.683383 9.885638 0.905500 2.219369 0.995490 40.506199 99.252158 0.521348 0.456446 -1.107453 -0.000000 -0.137244 0.013540 0.137911 0.000000 0.000000 0.010530 0.177916 0.163358 -0.116832 0.055100 0.061732 17.916510 24.050195 -0.000000 0.000000 8.376106 1.043844 21.323229 0.000087 14 Cu 12.043500 32.149064 17.758586 0.866473 51.738936 0.75423065E+03 0.19082360E+05 12.175911 9.519259 1.011823 2.259331 0.995896 39.788198 96.170340 0.537335 0.450540 -1.112790 -0.000000 0.142668 -0.014158 0.143369 0.000000 0.000000 0.010785 0.175744 0.161409 -0.115461 0.054490 0.060970 17.138344 22.971608 -0.000000 0.000000 8.049498 0.995998 20.393926 0.655737 15 Cu 12.043500 18.570914 32.149064 0.834272 54.565838 0.80253586E+03 0.20653868E+05 12.679422 9.883069 0.906125 2.219609 0.995493 40.501519 99.231131 0.521457 0.456405 -1.107490 0.000000 0.013549 0.137336 0.138003 0.000000 0.000000 -0.010515 0.007295 -0.348353 -0.116764 0.055057 0.061706 17.910188 24.042151 -0.000000 -0.000000 21.314893 -1.043126 8.373521 0.000048 16 Cu 12.043500 17.758586 4.180436 0.866564 51.726063 0.75403258E+03 0.19075968E+05 12.173601 9.517749 1.012222 2.259484 0.995898 39.785424 96.158057 0.537403 0.450515 -1.112812 0.000000 -0.014167 -0.142708 0.143410 -0.000000 -0.000000 -0.010782 0.007181 -0.344208 -0.115423 0.054465 0.060958 17.134837 22.967299 -0.000001 0.000000 20.389176 -0.995902 8.048036 0.655941 17 H 7.953527 8.388482 27.119972 0.105475 1.135538 0.80006052E+01 0.76863746E+02 1.658705 1.546758 -0.822957 2.481480 0.999268 3.221903 8.313868 0.568531 1.121381 -0.748759 0.031390 0.006150 0.014401 0.035079 -0.004211 0.004339 0.011041 0.018578 -0.020447 -0.018568 0.004702 0.013866 1.739952 1.882293 0.168417 0.327068 1.587958 0.400384 1.749606 0.000001 18 H 8.943503 3.741939 21.539761 0.120715 1.126327 0.80424181E+01 0.77346024E+02 1.651642 1.554807 -0.882637 2.464766 0.999130 3.158616 8.147862 0.565012 1.127191 -0.747987 0.013219 -0.038171 -0.011527 0.042008 -0.001383 -0.007553 0.000192 -0.025401 -0.027469 -0.016230 -0.001139 0.017369 1.711785 1.621851 -0.282655 -0.274882 1.976239 0.243619 1.537266 0.000003 19 H 4.769226 14.895095 32.198836 0.125334 1.156007 0.83758083E+01 0.81694411E+02 1.710397 1.609863 -0.911450 2.451008 0.998840 3.215157 8.460052 0.541200 1.160332 -0.739680 0.008811 0.033901 -0.009865 0.036390 -0.001351 -0.011369 -0.000301 -0.026742 -0.018182 -0.019812 0.003338 0.016474 1.778626 1.734171 0.308507 -0.275884 2.073463 -0.222435 1.528243 -0.000088 20 H 3.080727 14.869664 33.757371 0.121993 1.126356 0.80395367E+01 0.77351885E+02 1.657061 1.558872 -0.896755 2.461753 0.998952 3.149623 8.140341 0.561623 1.133499 -0.746553 -0.013856 0.036559 0.013770 0.041450 -0.000971 -0.007981 0.001527 -0.023960 -0.027268 -0.016293 -0.000418 0.016711 1.718316 1.632659 -0.271186 -0.293902 1.950377 0.260953 1.571912 0.000253 21 H 8.982042 7.723652 21.325416 0.120600 1.144048 0.82364755E+01 0.79760058E+02 1.677867 1.580752 -0.907056 2.455168 0.998868 3.174043 8.240920 0.555962 1.137672 -0.745565 0.014635 0.035740 -0.013755 0.040997 0.001282 -0.007370 -0.002409 -0.023712 -0.028505 -0.015802 -0.001197 0.016998 1.719907 1.643876 0.260534 -0.312672 1.888600 -0.236814 1.627245 -0.000005 22 H 4.102016 10.451997 27.908322 0.113118 1.129749 0.79656068E+01 0.76506410E+02 1.658383 1.548470 -0.850992 2.472625 0.999209 3.206141 8.294249 0.564949 1.128802 -0.746912 -0.032264 -0.006590 -0.015960 0.036594 -0.005142 0.005870 0.010637 0.018523 -0.023282 -0.019159 0.004132 0.015027 1.734428 1.878985 0.138769 0.328901 1.589648 0.377417 1.734651 -0.000002 23 H 3.097588 10.880685 33.706510 0.121107 1.125728 0.80922282E+01 0.78041022E+02 1.661021 1.567747 -0.892151 2.462169 0.999034 3.162528 8.202087 0.557617 1.138978 -0.745129 -0.014202 -0.036944 0.012797 0.041597 0.001528 -0.006907 -0.000762 -0.025479 -0.025946 -0.015448 -0.001764 0.017212 1.703529 1.617709 0.262042 -0.291504 1.900313 -0.220315 1.592565 -0.000260 24 H 7.250187 3.858193 23.101929 0.124929 1.157902 0.84463458E+01 0.82566575E+02 1.714666 1.618643 -0.911590 2.450749 0.998878 3.216469 8.476737 0.538649 1.163228 -0.739118 -0.009993 -0.032732 0.011609 0.036139 -0.001033 -0.011331 -0.001677 -0.026093 -0.016324 -0.019572 0.003672 0.015900 1.776900 1.747677 0.289093 -0.294193 2.025321 -0.238251 1.557701 0.000004 25 H 4.167051 12.170383 29.481389 0.122301 1.186703 0.86849246E+01 0.85519720E+02 1.748880 1.646066 -0.906371 2.451929 0.998862 3.232339 8.558696 0.531675 1.169929 -0.737819 -0.030860 0.020196 0.002563 0.036971 -0.007267 0.007268 0.009168 0.013048 -0.032592 -0.019549 0.003931 0.015618 1.829502 2.047466 -0.411734 -0.162890 1.788182 0.300027 1.652857 -0.000004 26 H 7.941484 6.789984 25.543271 0.118480 1.193464 0.86678037E+01 0.85226728E+02 1.745584 1.635454 -0.901896 2.450013 0.998870 3.253599 8.581607 0.538320 1.157174 -0.740558 0.032040 -0.015579 -0.003332 0.035782 -0.004813 0.005853 0.009908 0.017564 -0.030941 -0.019155 0.003469 0.015686 1.836807 2.078892 -0.388199 -0.236043 1.731393 0.348664 1.700135 0.000002 27 H 4.793313 10.917015 32.137076 0.124182 1.187660 0.86975289E+01 0.85849371E+02 1.759146 1.653885 -0.979212 2.417164 0.998447 3.279026 8.750688 0.526161 1.179359 -0.734843 0.010453 -0.034799 -0.009337 0.037515 0.000668 -0.010657 0.000473 -0.023028 -0.037558 -0.020162 0.002367 0.017794 1.842183 1.658006 -0.281354 -0.355165 2.056565 0.352797 1.811979 0.000088 28 H 7.267048 7.818108 22.840357 0.124242 1.169574 0.85309298E+01 0.83607141E+02 1.727060 1.627463 -0.931461 2.441338 0.998766 3.225696 8.513843 0.536787 1.164279 -0.738901 -0.010993 0.034904 0.005669 0.037031 -0.000842 -0.010655 -0.002267 -0.020982 -0.036547 -0.019785 0.003026 0.016760 1.800150 1.629176 -0.299554 -0.303029 2.068782 0.305368 1.702491 -0.000004 29 H 7.953527 27.941018 9.209528 0.105457 1.135788 0.80028507E+01 0.76891614E+02 1.659027 1.547035 -0.823136 2.481378 0.999267 3.222323 8.315610 0.568440 1.121468 -0.748736 0.031378 -0.006139 -0.014419 0.035074 0.004216 -0.004343 0.011042 0.018574 -0.020434 -0.018570 0.004705 0.013865 1.740320 1.882701 -0.168462 -0.327162 1.588283 0.400529 1.749976 0.000001 30 H 8.943503 32.587562 14.789739 0.120435 1.124547 0.80257552E+01 0.77137948E+02 1.649220 1.552663 -0.877101 2.467274 0.999161 3.156200 8.136415 0.565750 1.126418 -0.748191 0.013287 0.038085 0.011592 0.041969 0.001389 0.007797 0.000197 -0.025196 -0.027381 -0.016416 -0.000838 0.017254 1.709156 1.619262 0.282137 0.274054 1.973302 0.243173 1.534905 0.000239 31 H 4.769226 21.434405 4.130664 0.125324 1.156136 0.83769964E+01 0.81709425E+02 1.710568 1.610008 -0.911534 2.450941 0.998838 3.215404 8.461058 0.541157 1.160377 -0.739668 0.008796 -0.033881 0.009846 0.036363 0.001365 0.011396 -0.000288 -0.026713 -0.018162 -0.019829 0.003371 0.016458 1.778855 1.734448 -0.308602 0.276066 2.073608 -0.222540 1.528510 0.000002 32 H 3.080727 21.459836 2.572129 0.122202 1.128905 0.80630971E+01 0.77643867E+02 1.660269 1.561706 -0.903145 2.458756 0.998917 3.153258 8.156089 0.560754 1.134301 -0.746340 -0.013783 -0.036639 -0.013729 0.041483 0.000978 0.007740 0.001539 -0.024166 -0.027344 -0.016108 -0.000718 0.016825 1.721794 1.636023 0.271844 0.294990 1.954284 0.261610 1.575076 -0.000000 33 H 8.982042 28.605848 15.004084 0.120316 1.142583 0.82225156E+01 0.79583845E+02 1.675781 1.578898 -0.902289 2.457283 0.998893 3.172249 8.231684 0.556610 1.136932 -0.745754 0.014698 -0.035638 0.013805 0.040947 -0.001257 0.007553 -0.002389 -0.023553 -0.028431 -0.015940 -0.000964 0.016904 1.717695 1.641709 -0.260199 0.311949 1.886245 -0.236521 1.625131 -0.000253 34 H 4.102016 25.877503 8.421178 0.113125 1.129575 0.79640825E+01 0.76487540E+02 1.658160 1.548282 -0.850847 2.472703 0.999210 3.205876 8.293132 0.565009 1.128745 -0.746927 -0.032274 0.006601 0.015940 0.036596 0.005139 -0.005863 0.010638 0.018530 -0.023285 -0.019158 0.004130 0.015028 1.734154 1.878671 -0.138707 -0.328809 1.589400 0.377303 1.734391 0.000000 35 H 3.097588 25.448815 2.622990 0.121392 1.127011 0.81045224E+01 0.78195670E+02 1.662846 1.569379 -0.897011 2.459991 0.999011 3.164204 8.210527 0.557046 1.139618 -0.744964 -0.014119 0.037039 -0.012745 0.041637 -0.001529 0.006712 -0.000771 -0.025665 -0.025975 -0.015302 -0.002007 0.017309 1.705450 1.619586 -0.262319 0.292118 1.902359 -0.220540 1.594404 -0.000009 36 H 7.250187 32.471307 13.227571 0.124869 1.158417 0.84512503E+01 0.82627481E+02 1.715252 1.619179 -0.911821 2.450597 0.998877 3.217251 8.479789 0.538521 1.163322 -0.739095 -0.010004 0.032735 -0.011617 0.036148 0.001023 0.011313 -0.001685 -0.026114 -0.016321 -0.019561 0.003650 0.015911 1.777460 1.748129 -0.289160 0.294205 2.026171 -0.238296 1.558081 -0.000082 37 H 4.167051 24.159118 6.848111 0.122334 1.186609 0.86840108E+01 0.85508661E+02 1.748814 1.646000 -0.906400 2.451950 0.998862 3.232133 8.558109 0.531675 1.169958 -0.737813 -0.030875 -0.020183 -0.002585 0.036977 0.007262 -0.007263 0.009168 0.013062 -0.032625 -0.019551 0.003927 0.015625 1.829438 2.047355 0.411759 0.162941 1.788130 0.300019 1.652830 0.000001 38 H 7.941484 29.539516 10.786229 0.118432 1.193810 0.86710610E+01 0.85267530E+02 1.745981 1.635808 -0.902007 2.449916 0.998869 3.254162 8.583785 0.538234 1.157241 -0.740541 0.032026 0.015586 0.003317 0.035771 0.004815 -0.005860 0.009912 0.017554 -0.030910 -0.019155 0.003477 0.015679 1.837233 2.079421 0.388320 0.236085 1.731785 0.348785 1.700492 0.000001 39 H 4.793313 25.412485 4.192424 0.124234 1.186652 0.86879092E+01 0.85727724E+02 1.757894 1.652763 -0.978443 2.417566 0.998454 3.277592 8.744509 0.526457 1.179064 -0.734914 0.010431 0.034803 0.009318 0.037509 -0.000678 0.010675 0.000467 -0.023017 -0.037516 -0.020170 0.002388 0.017782 1.840875 1.656963 0.281169 0.354882 2.054909 0.352495 1.810753 -0.000006 40 H 7.267048 28.511392 13.489143 0.124174 1.170448 0.85392188E+01 0.83710657E+02 1.728082 1.628385 -0.932070 2.440998 0.998761 3.226973 8.518998 0.536557 1.164468 -0.738853 -0.011014 -0.034898 -0.005679 0.037033 0.000850 0.010636 -0.002265 -0.020991 -0.036573 -0.019773 0.003005 0.016768 1.801190 1.629996 0.299734 0.303203 2.070156 0.305565 1.703417 0.000098 41 H 7.953527 9.209528 8.388482 0.105460 1.135708 0.80021271E+01 0.76882600E+02 1.658921 1.546944 -0.823067 2.481414 0.999267 3.222190 8.315041 0.568471 1.121437 -0.748744 0.031384 -0.014410 0.006145 0.035076 -0.004342 -0.004213 -0.011042 0.019510 -0.017637 -0.018570 0.004705 0.013865 1.740201 1.882576 -0.327150 0.168466 1.749847 -0.400480 1.588180 0.000001 42 H 8.943503 14.789739 3.741939 0.120449 1.124380 0.80242173E+01 0.77119025E+02 1.649019 1.552485 -0.876985 2.467343 0.999162 3.155926 8.135336 0.565801 1.126376 -0.748203 0.013281 0.011600 -0.038088 0.041972 0.007795 -0.001388 -0.000201 0.001092 0.051482 -0.016413 -0.000840 0.017253 1.708936 1.619047 0.273989 -0.282083 1.534715 -0.243133 1.973046 0.000238 43 H 4.769226 4.130664 14.895095 0.125293 1.156530 0.83806977E+01 0.81755577E+02 1.711043 1.610434 -0.911826 2.450789 0.998837 3.215995 8.463479 0.541043 1.160478 -0.739643 0.008818 0.009868 0.033886 0.036379 0.011374 -0.001352 0.000301 -0.004285 0.049196 -0.019815 0.003344 0.016471 1.779341 1.734909 0.276097 0.308707 1.528832 0.222578 2.074284 0.000084 44 H 3.080727 2.572129 14.869664 0.121884 1.127413 0.80491587E+01 0.77469439E+02 1.658228 1.559905 -0.897604 2.461243 0.998944 3.151341 8.146718 0.561370 1.133645 -0.746512 -0.013845 -0.013766 0.036529 0.041419 0.007983 -0.000958 -0.001518 0.001654 0.049563 -0.016294 -0.000411 0.016705 1.719573 1.633869 0.294276 -0.271452 1.573043 -0.261211 1.951807 -0.000256 45 H 8.982042 15.004084 7.723652 0.120320 1.142558 0.82222690E+01 0.79580702E+02 1.675741 1.578862 -0.902273 2.457292 0.998893 3.172202 8.231469 0.556624 1.136915 -0.745758 0.014697 0.013807 0.035637 0.040947 0.007553 0.001258 0.002389 0.002439 0.049543 -0.015939 -0.000965 0.016904 1.717648 1.641660 0.311931 0.260190 1.625086 0.236508 1.886198 -0.000258 46 H 4.102016 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0.85727468E+02 1.757891 1.652760 -0.978443 2.417566 0.998454 3.277590 8.744496 0.526458 1.179062 -0.734915 -0.010431 0.034803 0.009318 0.037509 0.000678 -0.010675 0.000467 -0.023017 -0.037516 -0.020170 0.002388 0.017782 1.840871 1.656960 -0.281168 -0.354881 2.054905 0.352493 1.810750 -0.000006 124 H 16.819952 28.511392 13.489143 0.124174 1.170450 0.85392391E+01 0.83710923E+02 1.728086 1.628389 -0.932070 2.440998 0.998761 3.226974 8.519010 0.536556 1.164470 -0.738853 0.011014 -0.034898 -0.005679 0.037033 -0.000850 -0.010636 -0.002265 -0.020991 -0.036573 -0.019773 0.003005 0.016768 1.801194 1.630000 -0.299735 -0.303204 2.070161 0.305566 1.703421 0.000097 125 H 16.133473 8.388482 27.119972 0.105475 1.135539 0.80006126E+01 0.76863839E+02 1.658706 1.546759 -0.822958 2.481479 0.999268 3.221904 8.313873 0.568531 1.121381 -0.748759 -0.031390 0.006150 0.014401 0.035079 0.004211 -0.004339 0.011041 0.018578 -0.020447 -0.018568 0.004702 0.013866 1.739954 1.882295 -0.168417 -0.327068 1.587959 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0.86678200E+01 0.85226928E+02 1.745586 1.635455 -0.901897 2.450012 0.998870 3.253602 8.581617 0.538320 1.157174 -0.740558 -0.032040 -0.015579 -0.003332 0.035782 0.004813 -0.005853 0.009908 0.017564 -0.030941 -0.019155 0.003469 0.015686 1.836808 2.078894 0.388200 0.236043 1.731395 0.348664 1.700136 0.000002 135 H 19.293687 10.917015 32.137076 0.124181 1.187663 0.86975484E+01 0.85849623E+02 1.759150 1.653888 -0.979212 2.417164 0.998447 3.279028 8.750700 0.526160 1.179361 -0.734843 -0.010453 -0.034799 -0.009337 0.037515 -0.000668 0.010657 0.000473 -0.023028 -0.037558 -0.020162 0.002367 0.017794 1.842187 1.658009 0.281355 0.355166 2.056569 0.352798 1.811983 0.000087 136 H 16.819952 7.818108 22.840357 0.124243 1.169568 0.85308686E+01 0.83606353E+02 1.727049 1.627453 -0.931462 2.441338 0.998766 3.225691 8.513807 0.536791 1.164274 -0.738902 0.010993 0.034904 0.005669 0.037031 0.000842 0.010655 -0.002267 -0.020982 -0.036547 -0.019785 0.003026 0.016760 1.800138 1.629165 0.299551 0.303025 2.068767 0.305365 1.702480 -0.000004 137 H 16.133473 27.119972 27.941018 0.105432 1.135807 0.80029688E+01 0.76892422E+02 1.658986 1.546999 -0.823085 2.481383 0.999267 3.222358 8.315467 0.568478 1.121399 -0.748753 -0.031386 0.014402 -0.006135 0.035073 -0.004339 -0.004217 -0.011046 0.019508 -0.017647 -0.018574 0.004708 0.013866 1.740280 1.882658 -0.327157 0.168470 1.749936 -0.400512 1.588245 -0.000000 138 H 15.143497 21.539761 32.587562 0.120736 1.126015 0.80395556E+01 0.77310647E+02 1.651253 1.554465 -0.882391 2.464905 0.999132 3.158119 8.145834 0.565116 1.127097 -0.748012 -0.013207 -0.011532 0.038179 0.042013 0.007553 -0.001380 -0.000196 0.001038 0.051835 -0.016229 -0.001139 0.017368 1.711352 1.621461 0.274756 -0.282538 1.536888 -0.243512 1.975707 -0.000001 139 H 19.317774 32.198836 21.434405 0.125240 1.156890 0.83840576E+01 0.81796952E+02 1.711423 1.610777 -0.911967 2.450673 0.998835 3.216570 8.465573 0.540972 1.160508 -0.739634 -0.008807 -0.009862 -0.033878 0.036367 0.011377 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1.186944 0.86871255E+01 0.85546838E+02 1.749106 1.646264 -0.906543 2.451816 0.998860 3.232737 8.560031 0.531648 1.169915 -0.737821 0.030865 0.002562 -0.020178 0.036964 -0.007272 -0.007262 -0.009173 0.022826 -0.003295 -0.019554 0.003934 0.015620 1.829739 2.047718 0.162932 -0.411842 1.653069 -0.300092 1.788432 0.000006 146 H 16.145516 25.543271 29.539516 0.118490 1.193520 0.86683537E+01 0.85234112E+02 1.745699 1.635554 -0.901943 2.449998 0.998870 3.253651 8.582049 0.538276 1.157243 -0.740542 -0.032033 -0.003332 0.015592 0.035782 -0.005853 -0.004817 -0.009906 0.024250 -0.010866 -0.019153 0.003469 0.015684 1.836944 2.079071 0.236056 -0.388207 1.700260 -0.348705 1.731503 -0.000002 147 H 19.293687 32.137076 25.412485 0.124234 1.187088 0.86921300E+01 0.85781312E+02 1.758468 1.653284 -0.978808 2.417407 0.998452 3.278099 8.746978 0.526308 1.179234 -0.734875 -0.010453 -0.009340 0.034812 0.037528 0.010649 0.000665 -0.000477 0.007260 0.053322 -0.020154 0.002359 0.017794 1.841430 1.657333 0.354914 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7.093381 5.827978 23.138259 0.207961 35.831058 0.36668551E+03 0.82553687E+04 9.686209 6.502065 -0.068156 1.998936 0.999565 25.386839 71.246650 0.629250 0.432355 -1.055040 -0.035436 0.003553 0.029836 0.046460 0.011635 -0.027623 0.013587 0.046399 0.040854 -0.041198 -0.001477 0.042675 14.146089 16.727998 -0.717617 -10.297021 10.761562 1.891160 14.948705 -0.000007 212 C 8.617606 4.570614 21.805329 -0.084981 34.548369 0.40159069E+03 0.92562025E+04 9.272031 6.699448 0.021976 1.981546 0.999667 28.679975 81.644866 0.634061 0.419108 -1.062462 -0.019596 0.012585 0.015761 0.028121 -0.013491 0.003498 0.011611 -0.036809 -0.037931 -0.022531 -0.008907 0.031438 12.262399 14.744354 0.040080 -8.692490 9.234575 -0.015966 12.808269 0.000002 213 C 4.961681 12.917317 32.023001 0.209297 36.063995 0.36944205E+03 0.83311383E+04 9.721712 6.522200 -0.046912 2.004251 0.999591 25.452245 71.436466 0.629035 0.431791 -1.055622 0.033961 0.002927 -0.029746 0.045241 0.013530 -0.028750 0.011464 0.045923 0.035593 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19.657401 25.156362 31.907110 -0.195123 37.211849 0.43557841E+03 0.10248598E+05 9.692514 6.945042 0.122261 2.003198 0.999753 29.972211 86.290324 0.626893 0.415255 -1.064604 0.026340 0.002590 0.017845 0.031921 -0.019294 0.003295 -0.007923 -0.048783 -0.058113 -0.021651 -0.020331 0.041981 12.929262 14.708204 -0.016388 9.213037 9.831207 -0.444951 14.248374 -0.000007 441 C 22.276380 23.809628 34.242370 0.603546 24.087440 0.24835971E+03 0.51365187E+04 7.869399 5.628879 -0.028893 2.053072 0.999658 22.127788 62.010119 0.619048 0.478403 -1.015856 0.042594 -0.003418 0.041430 0.059518 0.007214 -0.100529 -0.002780 0.040376 0.055930 -0.086039 -0.029658 0.115697 11.013536 13.508492 -0.692865 8.086145 7.135548 -0.625437 12.396567 -0.000001 442 C 13.862550 31.011588 19.599765 0.603179 24.305726 0.24986970E+03 0.51746460E+04 7.907893 5.640938 -0.029045 2.051545 0.999686 22.164985 62.118973 0.619325 0.477552 -1.016493 -0.045134 -0.004336 -0.038372 0.059399 -0.005006 -0.101751 0.005243 0.028455 0.053777 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7.485390 -0.055039 591 O 13.440064 16.415121 4.519390 -0.546134 33.403956 0.49882439E+03 0.11794904E+05 8.334077 6.910716 0.299187 2.133242 0.998856 27.720135 72.786013 0.721489 0.359029 -1.136465 0.009055 -0.006131 0.023736 0.026134 0.036853 0.035010 -0.039460 -0.000236 -0.053997 -0.075848 0.029606 0.046242 10.415406 12.083209 -5.333018 2.724265 11.079585 -2.530751 8.083425 0.053018 592 O 22.697421 1.105870 11.697009 -0.554574 34.047804 0.51536462E+03 0.12273430E+05 8.435569 7.010240 0.310584 2.133038 0.998864 27.915885 73.321024 0.719238 0.357588 -1.138754 -0.010239 0.007063 0.021580 0.024908 0.028727 -0.037977 0.039299 0.002612 -0.032865 -0.072113 0.034221 0.037893 10.499295 12.403115 -5.521883 -2.577094 11.344232 2.195356 7.750539 0.057062 593 O 22.699830 24.899149 34.705571 -0.537545 32.673404 0.49337103E+03 0.11628552E+05 8.198211 6.859779 0.316404 2.140241 0.998895 27.597924 72.239443 0.726568 0.357666 -1.138073 -0.005773 -0.024549 -0.006107 0.025948 0.040734 -0.022309 0.035906 0.033174 0.046089 -0.072078 0.034639 0.037439 10.077285 11.780887 1.770646 5.384638 7.177329 1.568641 11.273641 0.000038 594 O 13.437896 32.084035 19.139107 -0.532392 32.207350 0.47870097E+03 0.11203346E+05 8.120216 6.762274 0.353510 2.155527 0.999051 27.405011 71.593827 0.730584 0.358222 -1.137085 0.007584 -0.025192 0.008497 0.027647 -0.039248 -0.029183 -0.033092 0.037551 0.061975 -0.073981 0.029583 0.044397 10.050977 11.669467 -1.985302 5.268559 7.483040 -1.903083 11.000424 0.054809 595 O 22.690436 22.684140 34.579871 -0.541246 33.344986 0.49724432E+03 0.11747918E+05 8.323194 6.897794 0.299950 2.134705 0.998821 27.658374 72.587997 0.722492 0.358824 -1.136656 -0.005972 0.023754 -0.003232 0.024706 -0.036310 -0.036601 -0.040826 0.027734 0.027183 -0.077671 0.031475 0.046196 10.407557 12.080215 -2.721022 5.344491 8.068621 -2.526646 11.073834 -0.000045 596 O 13.433079 29.861759 19.270620 -0.554591 34.047267 0.51535693E+03 0.12273186E+05 8.435402 7.010140 0.310605 2.133035 0.998864 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1.749629 -0.546130 33.403900 0.49882364E+03 0.11794883E+05 8.334070 6.910712 0.299187 2.133243 0.998856 27.720103 72.785938 0.721489 0.359029 -1.136465 -0.009056 -0.023735 0.006128 0.026133 0.035009 0.036854 -0.039459 0.026881 0.027346 -0.075848 0.029605 0.046243 10.415451 12.083308 2.724286 -5.333059 8.083441 -2.530753 11.079604 0.053012 600 O 13.433079 6.467741 17.058880 -0.549247 33.961795 0.51352297E+03 0.12218384E+05 8.420534 6.996573 0.310866 2.134298 0.998834 27.852139 73.115308 0.720129 0.357472 -1.138869 0.007751 -0.022635 -0.004672 0.024378 -0.038874 0.027085 0.040387 0.019566 0.012311 -0.072781 0.033013 0.039768 10.482024 12.383731 -2.569464 -5.522391 7.734899 2.188745 11.327442 -0.000011 601 O 22.699830 34.705571 11.430351 -0.542856 32.749659 0.49501559E+03 0.11677188E+05 8.211612 6.872164 0.316174 2.139093 0.998922 27.657459 72.429217 0.725750 0.357766 -1.137978 -0.008108 -0.008284 0.023165 0.025904 -0.024020 -0.040222 -0.035225 -0.006973 -0.069978 -0.071701 0.035621 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0.010240 0.007067 -0.021585 0.024914 -0.028723 -0.037989 -0.039314 0.002615 -0.032898 -0.072132 0.034222 0.037910 10.499984 12.403955 5.522350 -2.577251 11.345082 -2.195518 7.750915 -0.057332 605 O 22.699830 1.623929 24.899149 -0.542851 32.750278 0.49502261E+03 0.11677399E+05 8.211753 6.872230 0.316131 2.139079 0.998922 27.657531 72.429624 0.725744 0.357768 -1.137976 -0.008116 0.008315 -0.023164 0.025915 0.024000 0.040209 -0.035217 -0.006981 -0.070000 -0.071680 0.035606 0.036073 10.092178 11.796971 -5.383748 1.777885 11.289042 -1.574528 7.190521 -0.056336 606 O 13.437896 17.190393 32.084035 -0.527728 32.160989 0.47741754E+03 0.11165647E+05 8.111495 6.751454 0.354566 2.156951 0.999024 27.350731 71.424062 0.731464 0.358037 -1.137249 0.004514 -0.005508 -0.025722 0.026690 0.028842 -0.040449 0.034341 -0.011650 -0.089686 -0.075799 0.031392 0.044407 10.045543 11.668985 -5.280144 -1.980288 10.997003 1.898594 7.470642 0.000007 607 O 22.690436 1.749629 22.684140 -0.546230 33.421083 0.49909999E+03 0.11803206E+05 8.337483 6.912993 0.298581 2.133000 0.998855 27.724417 72.805893 0.721303 0.359067 -1.136420 -0.009035 0.006152 0.023830 0.026217 0.036848 -0.034998 0.039441 -0.000266 -0.054325 -0.075843 0.029553 0.046290 10.421091 12.091542 -5.337826 -2.725339 11.086235 2.531556 8.085497 0.053005 608 O 13.433079 17.058880 29.861759 -0.549206 33.958881 0.51347339E+03 0.12216890E+05 8.419997 6.996202 0.310931 2.134330 0.998834 27.851248 73.111627 0.720154 0.357469 -1.138874 0.007771 -0.004678 0.022624 0.024374 0.027072 0.038877 -0.040380 0.003637 -0.035506 -0.072771 0.033000 0.039771 10.481073 12.382482 -5.521562 2.569171 11.326400 -2.188384 7.734336 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.023228 The total net atomic charge of the unit cell is -0.000002 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= 4411486 The rms potential error without charges in kcal/mol is= 2.55752 The rms potential error with partial charges in kcal/mol is= 0.45598 The RRMSE value at monopole order= 0.17829 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46175 The RRMSE value at monopole order with cloud penetration is= 0.18055 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24040 The RRMSE value at dipole order= 0.09400 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23345 The RRMSE value at dipole order with cloud penetration= 0.09128 ****************************************************** 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.