106 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.283000 0.000000 0.000000 }, { 9.141500 15.833542 0.000000 }, { 9.141500 5.277847 14.928007 }] Zn 9.141591 7.111846 3.083529 0.966993 Zn 10.729927 4.360769 3.083529 0.967054 Zn 7.553256 4.360769 3.083529 0.966994 Zn 9.141591 5.277794 5.677270 0.966993 Zn 25.836073 16.750620 11.844478 0.967054 Zn 27.424409 13.999543 11.844478 0.966993 Zn 29.012744 16.750620 11.844478 0.966995 Zn 27.424409 15.833595 9.250737 0.966993 H 6.402707 9.189788 0.671760 0.120853 H 13.898737 2.531255 5.144191 0.120853 H 4.384263 5.693742 0.671760 0.120851 H 11.880293 3.696604 8.440295 0.120858 H 4.384263 2.531255 5.144191 0.120851 H 13.898737 5.693742 0.671760 0.120853 H 6.402707 3.696604 8.440295 0.120853 H 11.880293 9.189788 0.671760 0.120858 H 9.141500 8.440333 8.440295 0.120852 H 11.159943 0.950013 0.671760 0.120852 H 9.141500 10.771031 5.144191 0.120852 H 7.123057 0.950013 0.671760 0.120855 H 25.406057 20.161376 14.256247 0.120852 H 27.424500 10.340358 9.783816 0.120851 H 29.442943 20.161376 14.256247 0.120854 H 27.424500 12.671056 6.487712 0.120851 H 32.181737 18.580134 9.783816 0.120850 H 24.685707 11.921601 14.256247 0.120857 H 30.163293 17.414785 6.487712 0.120852 H 22.667263 15.417647 14.256247 0.120852 H 24.685707 17.414785 6.487712 0.120857 H 30.163293 11.921601 14.256247 0.120852 H 22.667263 18.580134 9.783816 0.120852 H 32.181737 15.417647 14.256247 0.120850 C 5.656212 8.669498 0.398578 -0.099531 C 13.821400 2.575906 6.090030 -0.099527 C 4.461600 6.600370 0.398578 -0.099531 C 12.626788 3.265615 8.040822 -0.099523 C 4.461600 2.575906 6.090030 -0.099531 C 13.821400 6.600370 0.398578 -0.099527 C 5.656212 3.265615 8.040822 -0.099531 C 12.626788 8.669498 0.398578 -0.099523 C 9.141500 9.302311 8.040822 -0.099527 C 10.336111 0.563674 0.398578 -0.099523 C 9.141500 10.681730 6.090030 -0.099527 C 7.946889 0.563674 0.398578 -0.099520 C 26.229889 20.547715 14.529429 -0.099511 C 27.424500 10.429659 8.837977 -0.099515 C 28.619111 20.547715 14.529429 -0.099508 C 27.424500 11.809078 6.887185 -0.099515 C 32.104400 18.535483 8.837977 -0.099519 C 23.939212 12.441891 14.529429 -0.099511 C 30.909788 17.845774 6.887185 -0.099518 C 22.744600 14.511019 14.529429 -0.099514 C 23.939212 17.845774 6.887185 -0.099511 C 30.909788 12.441891 14.529429 -0.099518 C 22.744600 18.535483 8.837977 -0.099514 C 32.104400 14.511019 14.529429 -0.099519 C 6.608939 6.740022 1.664174 0.612445 C 5.552913 7.349719 0.801933 -0.027189 C 11.674061 3.815672 5.799829 0.612459 C 12.730087 3.205975 6.662071 -0.027193 C 6.608939 3.815672 5.799829 0.612445 C 5.552913 3.205975 6.662071 -0.027189 C 11.674061 6.740022 1.664174 0.612460 C 12.730087 7.349719 0.801933 -0.027194 C 9.141500 8.202197 5.799829 0.612438 C 9.141500 9.421591 6.662071 -0.027191 C 9.141500 2.353498 1.664174 0.612461 C 9.141500 1.134104 0.801933 -0.027194 C 27.424500 18.757891 13.263833 0.612461 C 27.424500 19.977285 14.126074 -0.027196 C 27.424500 12.909192 9.128178 0.612438 C 27.424500 11.689798 8.265936 -0.027193 C 29.957061 17.295717 9.128178 0.612445 C 31.013087 17.905414 8.265936 -0.027192 C 24.891939 14.371367 13.263833 0.612459 C 23.835913 13.761670 14.126074 -0.027196 C 24.891939 17.295717 9.128178 0.612459 C 23.835913 17.905414 8.265936 -0.027196 C 29.957061 14.371367 13.263833 0.612445 C 31.013087 13.761670 14.126074 -0.027192 O 9.141500 5.277847 3.732002 -1.038668 O 27.424500 15.833542 11.196005 -1.038668 O 7.575561 7.474804 1.996322 -0.549750 O 11.827090 3.727321 4.553490 -0.549713 O 6.455910 5.535512 1.996322 -0.549752 O 10.707439 4.373752 6.381872 -0.549755 O 6.455910 3.727321 4.553490 -0.549752 O 11.827090 5.535512 1.996322 -0.549713 O 7.575561 4.373752 6.381872 -0.549750 O 10.707439 7.474804 1.996322 -0.549755 O 9.141500 7.086038 6.381872 -0.549745 O 10.261151 2.823226 1.996322 -0.549713 O 9.141500 8.378899 4.553490 -0.549745 O 8.021849 2.823226 1.996322 -0.549757 O 26.304849 18.288163 12.931685 -0.549713 O 27.424500 12.732490 10.374517 -0.549745 O 28.544151 18.288163 12.931685 -0.549757 O 27.424500 14.025351 8.546135 -0.549745 O 30.110090 17.384068 10.374517 -0.549752 O 25.858561 13.636585 12.931685 -0.549756 O 28.990439 16.737637 8.546135 -0.549750 O 24.738910 15.575877 12.931685 -0.549713 O 25.858561 16.737637 8.546135 -0.549756 O 28.990439 13.636585 12.931685 -0.549750 O 24.738910 17.384068 10.374517 -0.549713 O 30.110090 15.575877 12.931685 -0.549752 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 Zn 9.141591 7.111846 3.083529 0.966993 87.743734 0.16957670E+04 0.52832458E+05 16.428990 13.708661 0.069184 1.898908 0.998462 45.011793 122.967625 0.473060 0.415581 -1.129123 -0.000064 0.049943 -0.017621 0.052960 0.000040 -0.000012 -0.055518 -0.156968 -0.117654 -0.058875 -0.058857 0.117732 20.512746 22.377744 0.000322 -0.001978 17.405547 1.756876 21.754946 0.000002 2 Zn 10.729927 4.360769 3.083529 0.967054 87.730750 0.16953945E+04 0.52817320E+05 16.426651 13.706573 0.069903 1.899137 0.998459 45.007974 122.948286 0.473132 0.415545 -1.129161 0.043056 -0.024857 -0.017576 0.052731 -0.068131 -0.048176 0.027810 0.078652 -0.117982 -0.059006 -0.058992 0.117998 20.509988 18.645080 2.153507 1.522751 21.131557 -0.879320 21.753326 0.000002 3 Zn 7.553256 4.360769 3.083529 0.966994 87.744393 0.16957591E+04 0.52832204E+05 16.429128 13.708655 0.069231 1.898923 0.998462 45.011833 122.968148 0.473058 0.415582 -1.129121 -0.043287 -0.024916 -0.017618 0.052962 0.067984 0.048072 0.027764 0.078391 -0.117656 -0.058869 -0.058851 0.117720 20.513082 18.648646 -2.153011 -1.522400 21.135299 -0.876820 21.755300 0.000002 4 Zn 9.141591 5.277794 5.677270 0.966993 87.743728 0.16957666E+04 0.52832442E+05 16.428989 13.708660 0.069185 1.898908 0.998462 45.011792 122.967622 0.473060 0.415581 -1.129123 -0.000064 0.000035 0.052960 0.052960 0.000002 0.000041 -0.000028 -0.000019 0.353195 -0.058875 -0.058856 0.117732 20.512745 22.377752 -0.001758 0.000964 22.375934 -0.000427 16.784548 0.000002 5 Zn 25.836073 16.750620 11.844478 0.967054 87.730724 0.16953937E+04 0.52817289E+05 16.426647 13.706570 0.069903 1.899138 0.998459 45.007965 122.948255 0.473132 0.415545 -1.129161 -0.043056 0.024857 0.017576 0.052731 -0.068131 -0.048176 0.027810 0.078652 -0.117982 -0.059006 -0.058992 0.117998 20.509983 18.645073 2.153510 1.522754 21.131553 -0.879321 21.753324 0.000002 6 Zn 27.424409 13.999543 11.844478 0.966993 87.743702 0.16957661E+04 0.52832423E+05 16.428986 13.708657 0.069185 1.898908 0.998462 45.011783 122.967587 0.473060 0.415580 -1.129123 0.000064 -0.049943 0.017621 0.052961 0.000040 -0.000012 -0.055518 -0.156968 -0.117654 -0.058875 -0.058857 0.117732 20.512740 22.377740 0.000323 -0.001978 17.405537 1.756879 21.754942 0.000002 7 Zn 29.012744 16.750620 11.844478 0.966995 87.744362 0.16957582E+04 0.52832170E+05 16.429124 13.708651 0.069231 1.898923 0.998462 45.011823 122.968112 0.473058 0.415582 -1.129121 0.043287 0.024916 0.017618 0.052962 0.067984 0.048072 0.027764 0.078391 -0.117656 -0.058869 -0.058851 0.117720 20.513076 18.648639 -2.153014 -1.522402 21.135294 -0.876821 21.755296 0.000002 8 Zn 27.424409 15.833595 9.250737 0.966993 87.743698 0.16957657E+04 0.52832408E+05 16.428985 13.708656 0.069185 1.898908 0.998462 45.011782 122.967586 0.473060 0.415581 -1.129123 0.000064 -0.000035 -0.052960 0.052961 0.000002 0.000041 -0.000028 -0.000019 0.353194 -0.058875 -0.058856 0.117731 20.512740 22.377750 -0.001759 0.000964 22.375933 -0.000427 16.784537 0.000002 9 H 6.402707 9.189788 0.671760 0.120853 1.218888 0.88272126E+01 0.86869666E+02 1.741336 1.628959 -1.015443 2.398085 0.998116 3.240291 8.447895 0.552120 1.127270 -0.748174 0.030895 0.025048 0.010064 0.041027 0.012045 0.006522 -0.002636 -0.010710 -0.036070 -0.016949 -0.002306 0.019255 1.801021 2.147115 0.287265 0.380309 1.684498 0.061264 1.571449 -0.000002 10 H 13.898737 2.531255 5.144191 0.120853 1.219146 0.88294786E+01 0.86897644E+02 1.741620 1.629203 -1.015419 2.398096 0.998116 3.240373 8.448417 0.552060 1.127318 -0.748165 0.006245 -0.003606 -0.040388 0.041026 -0.008781 -0.008202 0.004737 0.010138 0.040867 -0.016950 -0.002305 0.019255 1.801328 1.551613 -0.110395 0.099177 1.424140 -0.057260 2.428233 -0.000002 11 H 4.384263 5.693742 0.671760 0.120851 1.219220 0.88301871E+01 0.86907011E+02 1.741742 1.629308 -1.015459 2.398076 0.998116 3.240526 8.449139 0.552018 1.127373 -0.748150 -0.006244 -0.039279 0.010064 0.041025 0.010661 0.005546 -0.004331 -0.015503 -0.036069 -0.016951 -0.002303 0.019254 1.801459 1.551716 -0.056711 0.137155 2.280862 -0.360131 1.571799 -0.000002 12 H 11.880293 3.696604 8.440295 0.120858 1.219085 0.88289224E+01 0.86890729E+02 1.741558 1.629148 -1.015394 2.398114 0.998116 3.240284 8.448092 0.552072 1.127314 -0.748166 -0.030897 0.017837 0.020260 0.041028 -0.010165 -0.009181 0.005299 0.011743 0.031272 -0.016951 -0.002303 0.019254 1.801262 2.147431 -0.454415 -0.144093 1.622719 0.083192 1.633634 -0.000002 13 H 4.384263 2.531255 5.144191 0.120851 1.219221 0.88301988E+01 0.86907153E+02 1.741743 1.629309 -1.015459 2.398076 0.998116 3.240526 8.449140 0.552018 1.127373 -0.748150 -0.006244 -0.003604 -0.040387 0.041025 0.008782 0.008203 0.004735 0.010140 0.040860 -0.016951 -0.002303 0.019254 1.801460 1.551717 0.110407 -0.099187 1.424228 -0.057265 2.428436 -0.000002 14 H 13.898737 5.693742 0.671760 0.120853 1.219145 0.88294691E+01 0.86897530E+02 1.741620 1.629202 -1.015419 2.398096 0.998116 3.240373 8.448417 0.552060 1.127318 -0.748165 0.006245 -0.039280 0.010063 0.041026 -0.010660 -0.005545 -0.004330 -0.015509 -0.036072 -0.016950 -0.002305 0.019255 1.801328 1.551612 0.056706 -0.137141 2.280675 -0.360091 1.571695 -0.000002 15 H 6.402707 3.696604 8.440295 0.120853 1.218888 0.88272052E+01 0.86869568E+02 1.741335 1.628958 -1.015443 2.398085 0.998116 3.240290 8.447889 0.552121 1.127269 -0.748174 0.030895 0.017838 0.020261 0.041027 0.010164 0.009182 0.005301 0.011738 0.031273 -0.016949 -0.002306 0.019255 1.801020 2.147114 0.454314 0.144066 1.622516 0.083178 1.633429 -0.000002 16 H 11.880293 9.189788 0.671760 0.120858 1.219085 0.88289220E+01 0.86890722E+02 1.741558 1.629148 -1.015394 2.398114 0.998116 3.240284 8.448091 0.552072 1.127314 -0.748167 -0.030897 0.025047 0.010064 0.041028 -0.012044 -0.006523 -0.002638 -0.010706 -0.036073 -0.016951 -0.002303 0.019254 1.801261 2.147430 -0.287324 -0.380395 1.684710 0.061274 1.571642 -0.000002 17 H 9.141500 8.440333 8.440295 0.120852 1.219204 0.88300238E+01 0.86904642E+02 1.741705 1.629277 -1.015493 2.398062 0.998114 3.240428 8.448732 0.552034 1.127351 -0.748157 -0.000001 -0.035674 0.020260 0.041026 0.000002 -0.000001 -0.010601 -0.023474 0.031278 -0.016950 -0.002304 0.019254 1.801418 1.360458 -0.000001 -0.000001 2.410030 -0.166408 1.633766 -0.000002 18 H 11.159943 0.950013 0.671760 0.120852 1.218851 0.88268506E+01 0.86864956E+02 1.741275 1.628905 -1.015402 2.398102 0.998117 3.240254 8.447661 0.552141 1.127242 -0.748181 0.037140 0.014231 0.010063 0.041027 0.001385 0.000979 0.006965 0.026219 -0.036069 -0.016948 -0.002307 0.019255 1.800957 2.048854 0.343934 0.243198 1.782620 0.298711 1.571399 -0.000002 19 H 9.141500 10.771031 5.144191 0.120852 1.219204 0.88300259E+01 0.86904661E+02 1.741705 1.629277 -1.015493 2.398062 0.998114 3.240428 8.448730 0.552034 1.127351 -0.748157 -0.000001 0.007210 -0.040387 0.041026 -0.000000 0.000002 -0.009472 -0.020279 0.040863 -0.016950 -0.002304 0.019254 1.801417 1.360458 -0.000001 -0.000001 1.615423 0.114527 2.428371 -0.000002 20 H 7.123057 0.950013 0.671760 0.120855 1.219123 0.88292851E+01 0.86895583E+02 1.741621 1.629201 -1.015393 2.398112 0.998116 3.240401 8.448584 0.552050 1.127341 -0.748159 -0.037140 0.014233 0.010064 0.041027 -0.001384 -0.000978 0.006969 0.026214 -0.036070 -0.016951 -0.002302 0.019253 1.801330 2.049305 -0.344047 -0.243277 1.782989 0.298813 1.571696 -0.000002 21 H 25.406057 20.161376 14.256247 0.120852 1.218862 0.88269421E+01 0.86866070E+02 1.741284 1.628913 -1.015409 2.398098 0.998116 3.240266 8.447699 0.552141 1.127240 -0.748181 -0.037141 -0.014231 -0.010063 0.041027 0.001385 0.000979 0.006966 0.026219 -0.036070 -0.016949 -0.002307 0.019255 1.800967 2.048867 0.343939 0.243201 1.782629 0.298714 1.571406 -0.000002 22 H 27.424500 10.340358 9.783816 0.120851 1.219216 0.88301212E+01 0.86905833E+02 1.741716 1.629286 -1.015500 2.398058 0.998114 3.240439 8.448770 0.552033 1.127351 -0.748157 0.000001 -0.007210 0.040388 0.041026 -0.000000 0.000002 -0.009472 -0.020280 0.040863 -0.016950 -0.002304 0.019254 1.801430 1.360464 -0.000001 -0.000001 1.615432 0.114528 2.428392 -0.000002 23 H 29.442943 20.161376 14.256247 0.120854 1.219134 0.88293770E+01 0.86896712E+02 1.741631 1.629210 -1.015400 2.398108 0.998116 3.240412 8.448623 0.552049 1.127341 -0.748159 0.037140 -0.014233 -0.010064 0.041027 -0.001384 -0.000978 0.006969 0.026215 -0.036070 -0.016951 -0.002302 0.019253 1.801342 2.049320 -0.344052 -0.243281 1.783000 0.298816 1.571705 -0.000002 24 H 27.424500 12.671056 6.487712 0.120851 1.219215 0.88301170E+01 0.86905785E+02 1.741716 1.629286 -1.015500 2.398058 0.998114 3.240439 8.448771 0.552032 1.127351 -0.748157 0.000001 0.035674 -0.020260 0.041026 0.000002 -0.000001 -0.010601 -0.023475 0.031278 -0.016950 -0.002304 0.019254 1.801430 1.360464 -0.000001 -0.000001 2.410049 -0.166411 1.633775 -0.000002 25 H 32.181737 18.580134 9.783816 0.120850 1.219232 0.88302941E+01 0.86908318E+02 1.741754 1.629317 -1.015466 2.398072 0.998116 3.240538 8.449180 0.552017 1.127373 -0.748151 0.006244 0.003604 0.040387 0.041025 0.008783 0.008203 0.004735 0.010140 0.040861 -0.016951 -0.002303 0.019254 1.801472 1.551725 0.110408 -0.099188 1.424234 -0.057266 2.428456 -0.000002 26 H 24.685707 11.921601 14.256247 0.120857 1.219096 0.88290140E+01 0.86891851E+02 1.741568 1.629157 -1.015400 2.398110 0.998116 3.240295 8.448130 0.552070 1.127314 -0.748167 0.030897 -0.025047 -0.010064 0.041028 -0.012044 -0.006523 -0.002638 -0.010706 -0.036073 -0.016951 -0.002303 0.019254 1.801272 2.147447 -0.287328 -0.380400 1.684720 0.061276 1.571651 -0.000002 27 H 30.163293 17.414785 6.487712 0.120852 1.218900 0.88273033E+01 0.86870775E+02 1.741346 1.628967 -1.015450 2.398080 0.998116 3.240302 8.447932 0.552119 1.127270 -0.748174 -0.030895 -0.017838 -0.020261 0.041027 0.010165 0.009182 0.005301 0.011738 0.031274 -0.016950 -0.002305 0.019255 1.801032 2.147131 0.454320 0.144069 1.622526 0.083179 1.633438 -0.000002 28 H 22.667263 15.417647 14.256247 0.120852 1.219156 0.88295592E+01 0.86898631E+02 1.741629 1.629210 -1.015426 2.398092 0.998116 3.240384 8.448454 0.552059 1.127318 -0.748165 -0.006245 0.039280 -0.010063 0.041026 -0.010660 -0.005545 -0.004330 -0.015509 -0.036072 -0.016950 -0.002305 0.019255 1.801338 1.551619 0.056707 -0.137142 2.280693 -0.360096 1.571703 -0.000002 29 H 24.685707 17.414785 6.487712 0.120857 1.219097 0.88290249E+01 0.86891986E+02 1.741569 1.629158 -1.015401 2.398110 0.998116 3.240297 8.448137 0.552070 1.127314 -0.748167 0.030897 -0.017837 -0.020260 0.041028 -0.010165 -0.009181 0.005299 0.011743 0.031273 -0.016951 -0.002303 0.019254 1.801274 2.147449 -0.454421 -0.144096 1.622730 0.083193 1.633644 -0.000002 30 H 30.163293 11.921601 14.256247 0.120852 1.218899 0.88272964E+01 0.86870689E+02 1.741345 1.628966 -1.015450 2.398080 0.998116 3.240301 8.447928 0.552119 1.127269 -0.748174 -0.030895 -0.025048 -0.010064 0.041027 0.012045 0.006523 -0.002636 -0.010710 -0.036070 -0.016950 -0.002305 0.019255 1.801031 2.147129 0.287269 0.380313 1.684506 0.061265 1.571456 -0.000002 31 H 22.667263 18.580134 9.783816 0.120852 1.219157 0.88295717E+01 0.86898780E+02 1.741630 1.629211 -1.015426 2.398092 0.998116 3.240385 8.448456 0.552059 1.127317 -0.748165 -0.006245 0.003606 0.040388 0.041026 -0.008781 -0.008202 0.004737 0.010138 0.040867 -0.016950 -0.002305 0.019255 1.801339 1.551620 -0.110396 0.099178 1.424146 -0.057261 2.428252 -0.000002 32 H 32.181737 15.417647 14.256247 0.120850 1.219232 0.88302895E+01 0.86908268E+02 1.741754 1.629317 -1.015466 2.398072 0.998116 3.240539 8.449184 0.552017 1.127373 -0.748150 0.006244 0.039279 -0.010064 0.041025 0.010661 0.005546 -0.004331 -0.015503 -0.036070 -0.016951 -0.002303 0.019254 1.801471 1.551725 -0.056712 0.137156 2.280881 -0.360136 1.571808 -0.000002 33 C 5.656212 8.669498 0.398578 -0.099531 35.492147 0.41181797E+03 0.95524858E+04 9.410098 6.782967 0.045851 1.988347 0.999665 28.918158 82.604653 0.630274 0.418953 -1.062483 -0.021521 -0.010404 -0.009499 0.025722 0.024360 -0.002592 0.011800 0.001014 -0.030161 -0.026164 -0.004296 0.030460 12.191713 14.069672 -3.216063 6.678237 11.845661 -4.382318 10.659806 -0.000001 34 C 13.821400 2.575906 6.090030 -0.099527 35.491823 0.41180941E+03 0.95522516E+04 9.410040 6.782887 0.045883 1.988360 0.999665 28.918113 82.604762 0.630278 0.418952 -1.062483 0.001751 -0.001012 0.025646 0.025725 0.006942 -0.014910 0.008609 -0.008019 0.073887 -0.026167 -0.004298 0.030465 12.191692 15.186482 -5.869143 4.802179 8.409409 -2.772550 12.979185 -0.000000 35 C 4.461600 6.600370 0.398578 -0.099531 35.492141 0.41181624E+03 0.95524778E+04 9.410164 6.782992 0.045853 1.988348 0.999665 28.918455 82.606834 0.630265 0.418958 -1.062476 -0.001750 0.023842 -0.009499 0.025724 0.011739 -0.011513 -0.003658 -0.042700 -0.030157 -0.026162 -0.004298 0.030460 12.191771 15.186443 -2.571199 7.134109 10.729076 -3.592661 10.659792 -0.000001 36 C 12.626788 3.265615 8.040822 -0.099523 35.491564 0.41180551E+03 0.95521331E+04 9.409993 6.782854 0.045886 1.988363 0.999665 28.917902 82.603889 0.630280 0.418952 -1.062483 0.021519 -0.012426 -0.006643 0.025722 -0.005679 -0.023832 0.013757 0.006562 -0.013553 -0.026164 -0.004300 0.030464 12.191639 14.069735 -5.224400 5.258057 8.037148 -3.035752 14.468035 -0.000001 37 C 4.461600 2.575906 6.090030 -0.099531 35.492162 0.41181639E+03 0.95524820E+04 9.410166 6.782993 0.045853 1.988348 0.999665 28.918456 82.606833 0.630265 0.418958 -1.062476 -0.001750 -0.001008 0.025644 0.025724 -0.006942 0.014906 0.008603 -0.008020 0.073884 -0.026162 -0.004298 0.030460 12.191775 15.186450 5.869037 -4.802190 8.409362 -2.772519 12.979512 -0.000001 38 C 13.821400 6.600370 0.398578 -0.099527 35.491793 0.41180915E+03 0.95522439E+04 9.410035 6.782885 0.045884 1.988360 0.999665 28.918109 82.604745 0.630278 0.418952 -1.062483 0.001751 0.023842 -0.009503 0.025725 -0.011743 0.011515 -0.003654 -0.042705 -0.030171 -0.026167 -0.004298 0.030465 12.191684 15.186469 2.571153 -7.134203 10.728768 -3.592566 10.659814 -0.000000 39 C 5.656212 3.265615 8.040822 -0.099531 35.492120 0.41181757E+03 0.95524739E+04 9.410092 6.782962 0.045851 1.988348 0.999665 28.918151 82.604614 0.630275 0.418953 -1.062484 -0.021521 -0.012424 -0.006643 0.025722 0.005677 0.023831 0.013758 0.006551 -0.013548 -0.026165 -0.004296 0.030460 12.191703 14.069665 5.224278 -5.258205 8.037103 -3.035785 14.468342 -0.000001 40 C 12.626788 8.669498 0.398578 -0.099523 35.491568 0.41180566E+03 0.95521370E+04 9.409993 6.782855 0.045886 1.988363 0.999665 28.917900 82.603877 0.630280 0.418952 -1.062483 0.021519 -0.010406 -0.009501 0.025722 -0.024362 0.002589 0.011798 0.001022 -0.030173 -0.026163 -0.004300 0.030464 12.191641 14.069731 3.215879 -6.678296 11.845407 -4.382178 10.659784 -0.000001 41 C 9.141500 9.302311 8.040822 -0.099527 35.491739 0.41180907E+03 0.95522497E+04 9.410029 6.782878 0.045833 1.988343 0.999665 28.918212 82.605295 0.630279 0.418951 -1.062482 -0.000003 0.024849 -0.006642 0.025721 0.000003 -0.000001 -0.027517 -0.013112 -0.013545 -0.026163 -0.004298 0.030462 12.191600 5.020817 -0.000050 -0.000046 17.086053 6.071304 14.467931 -0.000000 42 C 10.336111 0.563674 0.398578 -0.099523 35.491721 0.41181119E+03 0.95522783E+04 9.410011 6.782908 0.045886 1.988361 0.999665 28.917821 82.603165 0.630278 0.418953 -1.062485 -0.019771 -0.013437 -0.009501 0.025724 0.012617 0.008922 -0.008152 0.041687 -0.030159 -0.026170 -0.004289 0.030459 12.191667 9.616351 -0.644958 -0.456055 16.298810 7.974708 10.659840 -0.000001 43 C 9.141500 10.681730 6.090030 -0.099527 35.491757 0.41180923E+03 0.95522541E+04 9.410032 6.782879 0.045833 1.988343 0.999665 28.918211 82.605290 0.630279 0.418951 -1.062482 -0.000003 0.002020 0.025642 0.025721 0.000000 0.000003 -0.017214 0.016031 0.073883 -0.026163 -0.004298 0.030461 12.191606 5.020819 -0.000060 -0.000032 18.574903 5.544926 12.979095 -0.000001 44 C 7.946889 0.563674 0.398578 -0.099520 35.491499 0.41180604E+03 0.95521660E+04 9.410038 6.782905 0.045891 1.988366 0.999665 28.917912 82.604499 0.630270 0.418958 -1.062478 0.019772 -0.013435 -0.009500 0.025723 -0.012622 -0.008925 -0.008146 0.041676 -0.030157 -0.026165 -0.004292 0.030457 12.191686 9.616521 0.644562 0.455775 16.298736 7.974660 10.659800 -0.000001 45 C 26.229889 20.547715 14.529429 -0.099511 35.491331 0.41180580E+03 0.95521192E+04 9.409929 6.782851 0.045900 1.988368 0.999665 28.917652 82.602454 0.630283 0.418951 -1.062486 0.019771 0.013437 0.009502 0.025725 0.012617 0.008922 -0.008151 0.041686 -0.030159 -0.026169 -0.004289 0.030458 12.191551 9.616278 -0.644935 -0.456039 16.298641 7.974618 10.659734 -0.000001 46 C 27.424500 10.429659 8.837977 -0.099515 35.491373 0.41180392E+03 0.95520972E+04 9.409950 6.782823 0.045847 1.988350 0.999665 28.918046 82.604597 0.630284 0.418950 -1.062483 0.000003 -0.002020 -0.025642 0.025722 0.000000 0.000003 -0.017213 0.016029 0.073883 -0.026162 -0.004299 0.030461 12.191491 5.020777 -0.000060 -0.000032 18.574699 5.544859 12.978997 -0.000001 47 C 28.619111 20.547715 14.529429 -0.099508 35.491112 0.41180069E+03 0.95520081E+04 9.409956 6.782849 0.045905 1.988372 0.999665 28.917745 82.603797 0.630275 0.418956 -1.062479 -0.019773 0.013435 0.009500 0.025723 -0.012622 -0.008925 -0.008145 0.041675 -0.030157 -0.026164 -0.004293 0.030457 12.191571 9.616449 0.644540 0.455760 16.298568 7.974570 10.659694 -0.000001 48 C 27.424500 11.809078 6.887185 -0.099515 35.491351 0.41180372E+03 0.95520915E+04 9.409946 6.782822 0.045847 1.988350 0.999665 28.918045 82.604593 0.630284 0.418950 -1.062483 0.000003 -0.024849 0.006642 0.025722 0.000003 -0.000001 -0.027516 -0.013113 -0.013543 -0.026162 -0.004299 0.030461 12.191484 5.020775 -0.000050 -0.000046 17.085899 6.071218 14.467778 -0.000001 49 C 32.104400 18.535483 8.837977 -0.099519 35.491772 0.41181101E+03 0.95523232E+04 9.410083 6.782936 0.045867 1.988355 0.999665 28.918289 82.606127 0.630270 0.418956 -1.062477 0.001750 0.001008 -0.025645 0.025724 -0.006941 0.014905 0.008603 -0.008019 0.073884 -0.026161 -0.004298 0.030460 12.191658 15.186283 5.868966 -4.802131 8.409278 -2.772485 12.979411 -0.000001 50 C 23.939212 12.441891 14.529429 -0.099511 35.491179 0.41180028E+03 0.95519783E+04 9.409911 6.782799 0.045900 1.988370 0.999665 28.917732 82.603171 0.630285 0.418950 -1.062485 -0.021520 0.010406 0.009501 0.025723 -0.024361 0.002589 0.011798 0.001022 -0.030173 -0.026162 -0.004301 0.030464 12.191525 14.069605 3.215826 -6.678226 11.845290 -4.382119 10.659678 -0.000001 51 C 30.909788 17.845774 6.887185 -0.099518 35.491733 0.41181221E+03 0.95523158E+04 9.410010 6.782906 0.045865 1.988354 0.999665 28.917984 82.603916 0.630279 0.418951 -1.062485 0.021521 0.012424 0.006643 0.025722 0.005677 0.023830 0.013757 0.006552 -0.013547 -0.026164 -0.004297 0.030460 12.191588 14.069541 5.224231 -5.258131 8.037034 -3.035743 14.468190 -0.000001 52 C 22.744600 14.511019 14.529429 -0.099514 35.491402 0.41180377E+03 0.95520850E+04 9.409951 6.782828 0.045898 1.988366 0.999665 28.917941 82.604035 0.630283 0.418950 -1.062484 -0.001751 -0.023842 0.009503 0.025726 -0.011743 0.011514 -0.003654 -0.042704 -0.030171 -0.026166 -0.004299 0.030465 12.191567 15.186303 2.571122 -7.134116 10.728690 -3.592535 10.659707 -0.000001 53 C 23.939212 17.845774 6.887185 -0.099511 35.491180 0.41180019E+03 0.95519763E+04 9.409912 6.782799 0.045900 1.988370 0.999665 28.917737 82.603200 0.630285 0.418950 -1.062484 -0.021520 0.012427 0.006643 0.025723 -0.005680 -0.023831 0.013757 0.006563 -0.013552 -0.026163 -0.004301 0.030463 12.191526 14.069613 -5.224353 5.257984 8.037080 -3.035711 14.467886 -0.000001 54 C 30.909788 12.441891 14.529429 -0.099518 35.491747 0.41181250E+03 0.95523240E+04 9.410013 6.782908 0.045865 1.988354 0.999665 28.917986 82.603923 0.630279 0.418951 -1.062485 0.021521 0.010404 0.009499 0.025722 0.024360 -0.002591 0.011799 0.001014 -0.030162 -0.026163 -0.004297 0.030460 12.191592 14.069540 -3.216007 6.678163 11.845540 -4.382257 10.659696 -0.000001 55 C 22.744600 18.535483 8.837977 -0.099514 35.491433 0.41180404E+03 0.95520929E+04 9.409957 6.782830 0.045897 1.988366 0.999665 28.917945 82.604055 0.630283 0.418950 -1.062484 -0.001751 0.001012 -0.025646 0.025726 0.006941 -0.014910 0.008609 -0.008018 0.073886 -0.026166 -0.004299 0.030464 12.191575 15.186315 -5.869072 4.802121 8.409325 -2.772516 12.979084 -0.000001 56 C 32.104400 14.511019 14.529429 -0.099519 35.491760 0.41181094E+03 0.95523215E+04 9.410083 6.782937 0.045867 1.988355 0.999665 28.918291 82.606148 0.630269 0.418956 -1.062477 0.001750 -0.023842 0.009499 0.025724 0.011739 -0.011512 -0.003659 -0.042700 -0.030158 -0.026161 -0.004298 0.030460 12.191658 15.186282 -2.571170 7.134025 10.729002 -3.592631 10.659690 -0.000001 57 C 6.608939 6.740022 1.664174 0.612445 26.155572 0.25083988E+03 0.51721383E+04 8.113601 5.579481 0.033693 2.066941 0.999393 21.892954 60.166541 0.638278 0.465396 -1.028533 0.043782 -0.025277 0.035754 0.061920 -0.001306 -0.078953 0.045583 0.001504 0.131946 -0.084948 -0.023498 0.108446 11.083239 13.220944 -2.346642 6.194812 10.511279 -3.576577 9.517494 0.000002 58 C 5.552913 7.349719 0.801933 -0.027189 40.959036 0.42745226E+03 0.99185791E+04 10.305029 6.831210 -0.001606 2.005643 0.999287 27.036502 75.013142 0.644771 0.409392 -1.078260 -0.032805 0.018941 -0.026783 0.046393 -0.000826 -0.002522 0.001455 0.000952 0.006027 -0.002110 -0.001957 0.004067 15.008449 18.538964 -4.660872 9.676337 13.157354 -5.586742 13.329031 0.000000 59 C 11.674061 3.815672 5.799829 0.612459 26.155294 0.25083257E+03 0.51719549E+04 8.113592 5.579432 0.033804 2.066992 0.999394 21.892566 60.165469 0.638275 0.465401 -1.028529 -0.043793 0.025282 -0.035743 0.061924 0.074865 -0.025088 0.014483 -0.086454 -0.131920 -0.084944 -0.023491 0.108435 11.083314 13.220979 -5.058444 4.277378 7.380028 -2.469559 12.648935 0.000002 60 C 12.730087 3.205975 6.662071 -0.027193 40.959401 0.42745214E+03 0.99185645E+04 10.305058 6.831187 -0.001556 2.005659 0.999287 27.036462 75.012710 0.644776 0.409389 -1.078263 0.032804 -0.018942 0.026790 0.046396 0.002649 -0.000066 0.000038 -0.003057 -0.006036 -0.002111 -0.001954 0.004064 15.008641 18.539203 -7.569542 7.619859 9.798694 -4.399345 16.688027 -0.000000 61 C 6.608939 3.815672 5.799829 0.612445 26.155580 0.25084001E+03 0.51721416E+04 8.113603 5.579483 0.033693 2.066941 0.999393 21.892955 60.166541 0.638278 0.465396 -1.028533 0.043782 0.025283 -0.035749 0.061920 -0.074873 0.025086 0.014483 -0.086458 -0.131940 -0.084948 -0.023498 0.108446 11.083241 13.220946 5.058313 -4.277373 7.379899 -2.469468 12.648879 0.000002 62 C 5.552913 3.205975 6.662071 -0.027189 40.959017 0.42745213E+03 0.99185750E+04 10.305025 6.831208 -0.001606 2.005643 0.999287 27.036501 75.013131 0.644771 0.409392 -1.078260 -0.032806 -0.018938 0.026785 0.046393 -0.002653 0.000062 0.000035 -0.003065 -0.006022 -0.002110 -0.001958 0.004068 15.008443 18.538957 7.569310 -7.619752 9.798464 -4.399194 16.687908 -0.000000 63 C 11.674061 6.740022 1.664174 0.612460 26.155287 0.25083247E+03 0.51719523E+04 8.113589 5.579431 0.033804 2.066992 0.999394 21.892567 60.165470 0.638275 0.465401 -1.028529 -0.043793 -0.025272 0.035750 0.061924 0.001302 0.078946 0.045578 0.001498 0.131936 -0.084944 -0.023491 0.108435 11.083310 13.220974 2.346601 -6.194935 10.511284 -3.576624 9.517670 0.000002 64 C 12.730087 7.349719 0.801933 -0.027194 40.959420 0.42745231E+03 0.99185692E+04 10.305061 6.831189 -0.001556 2.005659 0.999287 27.036464 75.012719 0.644775 0.409389 -1.078263 0.032804 0.018944 -0.026788 0.046396 0.000821 0.002519 0.001458 0.000960 0.006017 -0.002111 -0.001953 0.004064 15.008646 18.539209 4.660894 -9.676589 13.157389 -5.586823 13.329341 -0.000000 65 C 9.141500 8.202197 5.799829 0.612438 26.155811 0.25084293E+03 0.51722210E+04 8.113660 5.579525 0.033683 2.066937 0.999393 21.893124 60.167271 0.638274 0.465397 -1.028531 -0.000007 -0.050558 -0.035750 0.061921 -0.000002 -0.000002 -0.028970 0.172897 -0.131927 -0.084946 -0.023490 0.108436 11.083309 4.459558 -0.000107 -0.000076 16.141415 4.939100 12.648952 0.000002 66 C 9.141500 9.421591 6.662071 -0.027191 40.959500 0.42745700E+03 0.99187199E+04 10.305121 6.831260 -0.001624 2.005637 0.999287 27.036618 75.013666 0.644766 0.409393 -1.078259 -0.000004 0.037880 0.026785 0.046393 0.000001 0.000001 -0.000073 0.006119 -0.006015 -0.002109 -0.001953 0.004062 15.008563 5.428402 -0.000108 -0.000077 22.909357 8.798421 16.687932 -0.000000 67 C 9.141500 2.353498 1.664174 0.612461 26.154974 0.25082908E+03 0.51718589E+04 8.113496 5.579370 0.033789 2.066988 0.999394 21.892403 60.164656 0.638283 0.465397 -1.028533 -0.000010 0.050562 0.035752 0.061925 0.000000 0.000000 -0.091166 -0.003016 0.131944 -0.084947 -0.023498 0.108446 11.083179 9.156426 -0.000031 -0.000022 14.575583 7.153163 9.517529 0.000002 68 C 9.141500 1.134104 0.801933 -0.027194 40.958855 0.42744659E+03 0.99183992E+04 10.304957 6.831135 -0.001516 2.005672 0.999288 27.036305 75.012031 0.644780 0.409388 -1.078264 -0.000004 -0.037883 -0.026788 0.046397 -0.000006 -0.000004 -0.002913 -0.001906 0.006025 -0.002111 -0.001957 0.004068 15.008503 10.466216 -0.000079 -0.000056 21.230073 11.173489 13.329219 -0.000000 69 C 27.424500 18.757891 13.263833 0.612461 26.154988 0.25082926E+03 0.51718642E+04 8.113500 5.579373 0.033786 2.066987 0.999394 21.892417 60.164723 0.638283 0.465397 -1.028532 0.000010 -0.050562 -0.035752 0.061925 0.000000 0.000000 -0.091166 -0.003016 0.131944 -0.084947 -0.023499 0.108446 11.083183 9.156430 -0.000031 -0.000022 14.575587 7.153165 9.517532 0.000002 70 C 27.424500 19.977285 14.126074 -0.027196 40.959051 0.42744879E+03 0.99184633E+04 10.304992 6.831155 -0.001519 2.005670 0.999288 27.036367 75.012257 0.644778 0.409388 -1.078264 0.000004 0.037883 0.026787 0.046397 -0.000006 -0.000004 -0.002912 -0.001906 0.006024 -0.002110 -0.001957 0.004067 15.008563 10.466248 -0.000079 -0.000056 21.230167 11.173544 13.329275 0.000000 71 C 27.424500 12.909192 9.128178 0.612438 26.155828 0.25084315E+03 0.51722272E+04 8.113665 5.579529 0.033680 2.066936 0.999393 21.893140 60.167349 0.638273 0.465398 -1.028531 0.000007 0.050558 0.035750 0.061921 -0.000002 -0.000002 -0.028970 0.172897 -0.131927 -0.084946 -0.023491 0.108436 11.083314 4.459561 -0.000107 -0.000076 16.141423 4.939101 12.648958 0.000002 72 C 27.424500 11.689798 8.265936 -0.027193 40.959709 0.42745932E+03 0.99187878E+04 10.305159 6.831282 -0.001628 2.005635 0.999287 27.036684 75.013912 0.644765 0.409393 -1.078259 0.000004 -0.037880 -0.026785 0.046393 0.000001 0.000001 -0.000073 0.006117 -0.006015 -0.002108 -0.001953 0.004061 15.008628 5.428420 -0.000108 -0.000077 22.909463 8.798470 16.688001 0.000000 73 C 29.957061 17.295717 9.128178 0.612445 26.155595 0.25084020E+03 0.51721471E+04 8.113608 5.579487 0.033690 2.066940 0.999393 21.892969 60.166614 0.638278 0.465396 -1.028533 -0.043782 -0.025283 0.035749 0.061920 -0.074873 0.025086 0.014483 -0.086458 -0.131940 -0.084948 -0.023499 0.108447 11.083247 13.220952 5.058315 -4.277374 7.379902 -2.469468 12.648886 0.000002 74 C 31.013087 17.905414 8.265936 -0.027192 40.959219 0.42745439E+03 0.99186409E+04 10.305062 6.831229 -0.001609 2.005641 0.999287 27.036565 75.013366 0.644770 0.409392 -1.078260 0.032805 0.018938 -0.026785 0.046393 -0.002653 0.000062 0.000035 -0.003064 -0.006022 -0.002109 -0.001958 0.004067 15.008505 18.539037 7.569347 -7.619794 9.798503 -4.399219 16.687976 -0.000000 75 C 24.891939 14.371367 13.263833 0.612459 26.155303 0.25083267E+03 0.51719581E+04 8.113594 5.579434 0.033800 2.066991 0.999394 21.892582 60.165542 0.638275 0.465401 -1.028529 0.043793 0.025272 -0.035750 0.061924 0.001302 0.078946 0.045578 0.001499 0.131937 -0.084944 -0.023491 0.108435 11.083315 13.220980 2.346602 -6.194938 10.511290 -3.576625 9.517675 0.000002 76 C 23.835913 13.761670 14.126074 -0.027196 40.959618 0.42745453E+03 0.99186339E+04 10.305097 6.831209 -0.001559 2.005657 0.999287 27.036527 75.012947 0.644774 0.409389 -1.078263 -0.032804 -0.018944 0.026788 0.046396 0.000821 0.002519 0.001458 0.000961 0.006016 -0.002110 -0.001954 0.004063 15.008707 18.539287 4.660921 -9.676637 13.157437 -5.586851 13.329397 0.000000 77 C 24.891939 17.295717 9.128178 0.612459 26.155312 0.25083280E+03 0.51719615E+04 8.113597 5.579436 0.033800 2.066991 0.999394 21.892583 60.165549 0.638275 0.465401 -1.028529 0.043793 -0.025282 0.035743 0.061924 0.074865 -0.025088 0.014483 -0.086454 -0.131921 -0.084944 -0.023491 0.108436 11.083320 13.220985 -5.058446 4.277380 7.380032 -2.469559 12.648942 0.000002 78 C 23.835913 17.905414 8.265936 -0.027196 40.959605 0.42745441E+03 0.99186306E+04 10.305095 6.831208 -0.001559 2.005657 0.999287 27.036526 75.012948 0.644774 0.409389 -1.078263 -0.032804 0.018942 -0.026790 0.046396 0.002648 -0.000066 0.000038 -0.003057 -0.006036 -0.002110 -0.001954 0.004064 15.008705 18.539285 -7.569579 7.619902 9.798733 -4.399370 16.688097 -0.000000 79 C 29.957061 14.371367 13.263833 0.612445 26.155588 0.25084008E+03 0.51721442E+04 8.113606 5.579485 0.033690 2.066940 0.999393 21.892969 60.166614 0.638278 0.465396 -1.028533 -0.043782 0.025277 -0.035754 0.061920 -0.001306 -0.078953 0.045583 0.001504 0.131947 -0.084948 -0.023498 0.108446 11.083244 13.220951 -2.346642 6.194814 10.511284 -3.576578 9.517498 0.000002 80 C 31.013087 13.761670 14.126074 -0.027192 40.959233 0.42745447E+03 0.99186435E+04 10.305065 6.831230 -0.001609 2.005641 0.999287 27.036564 75.013370 0.644769 0.409392 -1.078260 0.032805 -0.018941 0.026783 0.046393 -0.000826 -0.002522 0.001455 0.000952 0.006027 -0.002109 -0.001958 0.004067 15.008511 18.539045 -4.660898 9.676385 13.157401 -5.586769 13.329087 -0.000000 81 O 9.141500 5.277847 3.732002 -1.038668 57.321369 0.12739016E+04 0.37693703E+05 11.167137 10.408528 -0.006161 1.917634 0.998326 37.349553 106.126342 0.649081 0.318914 -1.182581 -0.000233 0.000134 0.000095 0.000285 0.000227 0.000160 -0.000097 -0.000265 0.000402 -0.000396 0.000193 0.000203 12.815043 12.814391 0.000874 0.000618 12.815256 -0.000306 12.815481 0.000001 82 O 27.424500 15.833542 11.196005 -1.038668 57.321350 0.12739012E+04 0.37693690E+05 11.167133 10.408526 -0.006160 1.917634 0.998326 37.349547 106.126314 0.649081 0.318914 -1.182581 0.000233 -0.000134 -0.000095 0.000285 0.000227 0.000160 -0.000097 -0.000265 0.000402 -0.000396 0.000193 0.000203 12.815038 12.814386 0.000874 0.000618 12.815251 -0.000306 12.815476 0.000001 83 O 7.575561 7.474804 1.996322 -0.549750 33.717506 0.44896406E+03 0.10279933E+05 8.176822 6.402909 0.564916 2.242986 0.998438 26.500976 67.182053 0.781184 0.342432 -1.156722 -0.020048 -0.004633 -0.010630 0.023160 0.038129 -0.006873 0.044540 0.070722 0.009227 -0.077429 0.023032 0.054397 10.237667 15.480527 1.227279 5.927864 6.589565 0.221935 8.642909 0.000001 84 O 11.827090 3.727321 4.553490 -0.549713 33.720153 0.44898847E+03 0.10280687E+05 8.177482 6.403264 0.564514 2.242862 0.998434 26.500804 67.183422 0.781125 0.342451 -1.156699 0.005962 -0.003442 0.022087 0.023135 0.043422 -0.003056 0.001760 -0.050144 0.162930 -0.077390 0.022986 0.054405 10.238723 7.750007 -1.534753 3.975652 5.977854 -2.295370 16.988308 0.000001 85 O 6.455910 5.535512 1.996322 -0.549752 33.720955 0.44901349E+03 0.10281400E+05 8.177582 6.403418 0.564827 2.242956 0.998438 26.501604 67.185842 0.781120 0.342449 -1.156702 -0.006012 0.019681 -0.010629 0.023162 -0.011566 -0.042011 -0.016330 -0.101406 0.009216 -0.077435 0.023028 0.054407 10.238782 7.750358 -3.236825 2.772227 14.322104 -5.245361 8.643885 0.000001 86 O 10.707439 4.373752 6.381872 -0.549755 33.720279 0.44899083E+03 0.10280731E+05 8.177345 6.403151 0.565314 2.243100 0.998443 26.501388 67.184380 0.781157 0.342438 -1.156713 0.020056 -0.011581 -0.000822 0.023173 -0.006196 -0.038243 0.022070 0.007146 -0.181240 -0.077402 0.023054 0.054348 10.238536 15.481813 -5.998753 0.819275 8.555110 -0.473012 6.678686 0.000001 87 O 6.455910 3.727321 4.553490 -0.549752 33.720948 0.44901351E+03 0.10281401E+05 8.177580 6.403418 0.564827 2.242956 0.998438 26.501604 67.185841 0.781120 0.342449 -1.156702 -0.006012 -0.003461 0.022099 0.023162 -0.043464 0.003099 0.001785 -0.050169 0.162929 -0.077435 0.023028 0.054407 10.238779 7.750355 1.534739 -3.975780 5.977883 -2.295232 16.988100 0.000001 88 O 11.827090 5.535512 1.996322 -0.549713 33.720159 0.44898844E+03 0.10280686E+05 8.177483 6.403264 0.564514 2.242862 0.998434 26.500804 67.183423 0.781125 0.342451 -1.156699 0.005962 0.019677 -0.010607 0.023135 0.011592 0.041957 -0.016354 -0.101378 0.009230 -0.077390 0.022985 0.054405 10.238725 7.750009 3.236699 -2.772198 14.322198 -5.245542 8.643969 0.000001 89 O 7.575561 4.373752 6.381872 -0.549750 33.717508 0.44896408E+03 0.10279934E+05 8.176822 6.402909 0.564916 2.242985 0.998438 26.500976 67.182054 0.781184 0.342432 -1.156722 -0.020048 -0.011566 -0.000825 0.023160 0.006230 0.038239 0.022080 0.007194 -0.181358 -0.077429 0.023032 0.054397 10.237668 15.480527 5.997937 -0.818865 8.554256 -0.472688 6.678220 0.000001 90 O 10.707439 7.474804 1.996322 -0.549755 33.720278 0.44899083E+03 0.10280731E+05 8.177345 6.403152 0.565314 2.243100 0.998443 26.501388 67.184382 0.781157 0.342438 -1.156713 0.020056 -0.004635 -0.010644 0.023173 -0.038121 0.006906 0.044522 0.070649 0.009268 -0.077402 0.023054 0.054348 10.238536 15.481814 -1.227166 -5.928769 6.589871 0.221805 8.643924 0.000001 91 O 9.141500 7.086038 6.381872 -0.549745 33.719375 0.44899132E+03 0.10280742E+05 8.177236 6.403194 0.564855 2.242965 0.998438 26.501222 67.183876 0.781147 0.342442 -1.156710 -0.000009 0.023146 -0.000825 0.023161 -0.000004 -0.000010 -0.044159 -0.014389 -0.181381 -0.077437 0.023036 0.054401 10.238257 5.091681 -0.000221 -0.000076 18.944518 0.945732 6.678572 0.000001 92 O 10.261151 2.823226 1.996322 -0.549713 33.718516 0.44896472E+03 0.10279985E+05 8.177129 6.403024 0.564446 2.242839 0.998434 26.500560 67.181813 0.781154 0.342444 -1.156708 -0.014059 -0.015002 -0.010608 0.023135 0.049692 0.035138 -0.028168 0.030605 0.009231 -0.077392 0.022995 0.054397 10.238214 9.875751 4.463971 3.156504 12.195405 5.023172 8.643485 0.000001 93 O 9.141500 8.378899 4.553490 -0.549745 33.719374 0.44899121E+03 0.10280739E+05 8.177236 6.403193 0.564855 2.242965 0.998438 26.501221 67.183874 0.781147 0.342442 -1.156710 -0.000009 0.006938 0.022097 0.023161 -0.000010 -0.000000 -0.003583 0.100375 0.162911 -0.077437 0.023036 0.054401 10.238258 5.091681 -0.000145 -0.000183 8.635884 4.590386 16.987208 0.000001 94 O 8.021849 2.823226 1.996322 -0.549757 33.722086 0.44901647E+03 0.10281495E+05 8.177751 6.403421 0.565157 2.243047 0.998442 26.501772 67.186559 0.781122 0.342447 -1.156702 0.014043 -0.015053 -0.010644 0.023175 -0.049656 -0.035112 -0.028246 0.030687 0.009259 -0.077410 0.023060 0.054350 10.239141 9.876109 -4.464211 -3.156673 12.196895 5.023959 8.644419 0.000001 95 O 26.304849 18.288163 12.931685 -0.549713 33.718557 0.44896535E+03 0.10280004E+05 8.177138 6.403030 0.564445 2.242838 0.998434 26.500571 67.181868 0.781153 0.342444 -1.156708 0.014059 0.015001 0.010608 0.023135 0.049692 0.035138 -0.028169 0.030605 0.009231 -0.077393 0.022995 0.054397 10.238225 9.875762 4.463977 3.156509 12.195419 5.023178 8.643494 0.000001 96 O 27.424500 12.732490 10.374517 -0.549745 33.719415 0.44899183E+03 0.10280757E+05 8.177245 6.403199 0.564853 2.242964 0.998438 26.501232 67.183929 0.781147 0.342442 -1.156710 0.000009 -0.006938 -0.022097 0.023161 -0.000010 -0.000000 -0.003583 0.100376 0.162911 -0.077437 0.023036 0.054401 10.238268 5.091685 -0.000145 -0.000183 8.635892 4.590392 16.987228 0.000001 97 O 28.544151 18.288163 12.931685 -0.549757 33.722119 0.44901699E+03 0.10281510E+05 8.177758 6.403426 0.565156 2.243047 0.998442 26.501781 67.186605 0.781122 0.342447 -1.156702 -0.014043 0.015053 0.010644 0.023175 -0.049656 -0.035112 -0.028247 0.030687 0.009259 -0.077410 0.023060 0.054350 10.239149 9.876118 -4.464216 -3.156677 12.196905 5.023964 8.644425 0.000001 98 O 27.424500 14.025351 8.546135 -0.549745 33.719419 0.44899199E+03 0.10280762E+05 8.177246 6.403200 0.564853 2.242964 0.998438 26.501233 67.183934 0.781147 0.342442 -1.156710 0.000009 -0.023146 0.000825 0.023161 -0.000004 -0.000010 -0.044159 -0.014389 -0.181382 -0.077437 0.023036 0.054401 10.238269 5.091686 -0.000221 -0.000076 18.944544 0.945733 6.678578 0.000001 99 O 30.110090 17.384068 10.374517 -0.549752 33.720989 0.44901414E+03 0.10281419E+05 8.177588 6.403424 0.564826 2.242955 0.998438 26.501615 67.185896 0.781119 0.342449 -1.156701 0.006012 0.003461 -0.022098 0.023162 -0.043464 0.003099 0.001785 -0.050169 0.162929 -0.077435 0.023029 0.054407 10.238790 7.750362 1.534740 -3.975785 5.977888 -2.295235 16.988119 0.000001 100 O 25.858561 13.636585 12.931685 -0.549756 33.720312 0.44899135E+03 0.10280747E+05 8.177352 6.403157 0.565313 2.243099 0.998443 26.501397 67.184428 0.781156 0.342438 -1.156713 -0.020055 0.004635 0.010644 0.023173 -0.038121 0.006906 0.044522 0.070649 0.009269 -0.077402 0.023054 0.054348 10.238545 15.481828 -1.227168 -5.928775 6.589876 0.221805 8.643931 0.000001 101 O 28.990439 16.737637 8.546135 -0.549750 33.717546 0.44896467E+03 0.10279951E+05 8.176829 6.402914 0.564915 2.242985 0.998438 26.500987 67.182106 0.781183 0.342432 -1.156722 0.020048 0.011566 0.000825 0.023160 0.006230 0.038240 0.022080 0.007194 -0.181358 -0.077430 0.023033 0.054397 10.237677 15.480543 5.997944 -0.818866 8.554264 -0.472688 6.678225 0.000001 102 O 24.738910 15.575877 12.931685 -0.549713 33.720195 0.44898900E+03 0.10280703E+05 8.177490 6.403269 0.564512 2.242861 0.998434 26.500815 67.183474 0.781124 0.342451 -1.156699 -0.005962 -0.019677 0.010607 0.023135 0.011592 0.041958 -0.016354 -0.101378 0.009230 -0.077390 0.022986 0.054405 10.238734 7.750014 3.236702 -2.772200 14.322212 -5.245548 8.643976 0.000001 103 O 25.858561 16.737637 8.546135 -0.549756 33.720324 0.44899152E+03 0.10280752E+05 8.177354 6.403158 0.565313 2.243099 0.998443 26.501399 67.184438 0.781156 0.342438 -1.156713 -0.020055 0.011581 0.000822 0.023173 -0.006196 -0.038243 0.022071 0.007146 -0.181240 -0.077402 0.023054 0.054348 10.238549 15.481834 -5.998763 0.819276 8.555120 -0.473013 6.678692 0.000001 104 O 28.990439 13.636585 12.931685 -0.549750 33.717542 0.44896461E+03 0.10279950E+05 8.176829 6.402914 0.564915 2.242985 0.998438 26.500986 67.182103 0.781183 0.342432 -1.156721 0.020048 0.004633 0.010630 0.023160 0.038129 -0.006873 0.044540 0.070722 0.009227 -0.077429 0.023033 0.054397 10.237676 15.480542 1.227282 5.927870 6.589570 0.221936 8.642917 0.000001 105 O 24.738910 17.384068 10.374517 -0.549713 33.720196 0.44898913E+03 0.10280706E+05 8.177490 6.403270 0.564512 2.242861 0.998434 26.500815 67.183479 0.781124 0.342451 -1.156699 -0.005962 0.003442 -0.022087 0.023135 0.043422 -0.003057 0.001760 -0.050144 0.162930 -0.077390 0.022986 0.054405 10.238734 7.750014 -1.534755 3.975657 5.977859 -2.295374 16.988330 0.000001 106 O 30.110090 15.575877 12.931685 -0.549752 33.720991 0.44901407E+03 0.10281417E+05 8.177589 6.403423 0.564826 2.242955 0.998438 26.501615 67.185893 0.781119 0.342449 -1.156702 0.006012 -0.019681 0.010629 0.023162 -0.011566 -0.042012 -0.016330 -0.101407 0.009216 -0.077435 0.023029 0.054407 10.238791 7.750364 -3.236829 2.772230 14.322117 -5.245366 8.643892 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000006 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= 866676 The rms potential error without charges in kcal/mol is= 1.91100 The rms potential error with partial charges in kcal/mol is= 0.62300 The RRMSE value at monopole order= 0.32600 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62766 The RRMSE value at monopole order with cloud penetration is= 0.32845 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25739 The RRMSE value at dipole order= 0.13469 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24826 The RRMSE value at dipole order with cloud penetration= 0.12991 ****************************************************** 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.