316 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.127000 0.000000 0.000000 }, { 0.000000 15.532000 0.000000 }, { 0.000000 0.000000 16.645000 }] Pr 1.541538 11.649000 12.483750 2.062219 Pr 5.521962 3.883000 4.161250 2.062225 Pr 12.585462 3.883000 4.161250 2.062223 Pr 8.605038 11.649000 12.483750 2.062222 Ni 4.047103 8.710035 14.727330 0.721195 Ni 4.047103 14.587965 10.240170 0.721321 Ni 3.016397 6.821965 6.404830 0.721254 Ni 3.016397 0.944035 1.917670 0.721304 Ni 10.079897 6.821965 1.917670 0.721141 Ni 10.079897 0.944035 6.404830 0.721222 Ni 11.110603 8.710035 10.240170 0.721308 Ni 11.110603 14.587965 14.727330 0.720990 H 1.373144 11.425339 9.547572 0.454937 H 0.120080 12.017108 9.920420 0.494979 H 4.191481 11.759277 11.105544 0.474047 H 3.455464 10.740378 10.404789 0.460428 H 3.141845 7.099677 11.501695 0.134310 H 2.527320 6.761080 12.909862 0.162776 H 6.054832 7.720957 11.932800 0.155711 H 4.845561 8.500664 11.315271 0.160389 H 4.263529 5.762372 13.930200 0.115532 H 5.345657 5.808968 12.791682 0.119894 H 6.748468 7.099677 14.126612 0.113983 H 6.376928 5.788776 14.910591 0.112175 H 4.995307 5.676946 16.526821 0.118789 H 4.937386 6.886889 0.873862 0.142546 H 6.964611 8.774027 15.669603 0.114019 H 6.138181 8.763154 0.354539 0.110777 H 1.373144 11.872661 15.419928 0.454937 H 0.120080 11.280892 15.047080 0.494987 H 4.191481 11.538723 13.861956 0.474046 H 3.455464 12.557622 14.562710 0.460430 H 3.141845 0.666323 13.465805 0.134318 H 2.527320 1.004920 12.057638 0.162785 H 6.054832 0.045043 13.034700 0.155718 H 4.845561 14.797336 13.652229 0.160403 H 4.263529 2.003628 11.037300 0.115542 H 5.345657 1.957032 12.175818 0.119899 H 6.748468 0.666323 10.840888 0.113989 H 6.376928 1.977224 10.056909 0.112181 H 4.995307 2.089054 8.440679 0.118792 H 4.937386 0.879111 7.448638 0.142551 H 6.964611 14.523973 9.297897 0.114018 H 6.138181 14.534846 7.967962 0.110778 H 5.690356 4.106661 1.225072 0.454940 H 6.943421 3.514892 1.597920 0.494980 H 2.872019 3.772723 2.783044 0.474048 H 3.608036 4.791622 2.082289 0.460429 H 3.921655 8.432323 3.179195 0.134312 H 4.536180 8.770920 4.587362 0.162785 H 1.008668 7.811043 3.610301 0.155720 H 2.217939 7.031336 2.992771 0.160399 H 2.799971 9.769628 5.607700 0.115546 H 1.717843 9.723032 4.469183 0.119896 H 0.315032 8.432323 5.804112 0.113994 H 0.686572 9.743224 6.588091 0.112182 H 2.068193 9.855054 8.204320 0.118791 H 2.126114 8.645111 9.196362 0.142554 H 0.098889 6.757973 7.347103 0.114023 H 0.925319 6.768846 8.677039 0.110784 H 5.690356 3.659339 7.097428 0.454939 H 6.943421 4.251108 6.724580 0.494989 H 2.872019 3.993277 5.539456 0.474050 H 3.608036 2.974378 6.240210 0.460431 H 3.921655 14.865677 5.143305 0.134309 H 4.536180 14.527080 3.735138 0.162789 H 1.008668 15.486957 4.712200 0.155714 H 2.217939 0.734664 5.329729 0.160395 H 2.799971 13.528372 2.714799 0.115544 H 1.717843 13.574968 3.853318 0.119890 H 0.315032 14.865677 2.518388 0.113990 H 0.686572 13.554776 1.734409 0.112181 H 2.068193 13.442946 0.118179 0.118790 H 2.126114 14.652889 15.771137 0.142551 H 0.098889 1.008027 0.975397 0.114021 H 0.925319 0.997154 16.290461 0.110781 H 12.753856 4.106661 7.097428 0.454937 H 14.006920 3.514892 6.724580 0.494989 H 9.935519 3.772723 5.539456 0.474041 H 10.671536 4.791622 6.240210 0.460429 H 10.985155 8.432323 5.143305 0.134325 H 11.599680 8.770920 3.735138 0.162771 H 8.072168 7.811043 4.712200 0.155725 H 9.281439 7.031336 5.329729 0.160407 H 9.863471 9.769628 2.714799 0.115547 H 8.781343 9.723032 3.853318 0.119907 H 7.378532 8.432323 2.518388 0.113993 H 7.750072 9.743224 1.734409 0.112186 H 9.131693 9.855054 0.118179 0.118790 H 9.189614 8.645111 15.771137 0.142554 H 7.162389 6.757973 0.975397 0.114022 H 7.988819 6.768846 16.290461 0.110785 H 12.753856 3.659339 1.225072 0.454937 H 14.006920 4.251108 1.597920 0.494989 H 9.935519 3.993277 2.783044 0.474051 H 10.671536 2.974378 2.082289 0.460427 H 10.985155 14.865677 3.179195 0.134309 H 11.599680 14.527080 4.587362 0.162764 H 8.072168 15.486957 3.610301 0.155718 H 9.281439 0.734664 2.992771 0.160397 H 9.863471 13.528372 5.607700 0.115545 H 8.781343 13.574968 4.469183 0.119902 H 7.378532 14.865677 5.804112 0.113989 H 7.750072 13.554776 6.588091 0.112193 H 9.131693 13.442946 8.204320 0.118796 H 9.189614 14.652889 9.196362 0.142550 H 7.162389 1.008027 7.347103 0.114019 H 7.988819 0.997154 8.677039 0.110781 H 8.436644 11.425339 15.419928 0.454933 H 7.183579 12.017108 15.047080 0.494989 H 11.254981 11.759277 13.861956 0.474045 H 10.518964 10.740378 14.562710 0.460433 H 10.205345 7.099677 13.465805 0.134304 H 9.590820 6.761080 12.057638 0.162770 H 13.118332 7.720957 13.034700 0.155717 H 11.909061 8.500664 13.652229 0.160397 H 11.327029 5.762372 11.037300 0.115547 H 12.409157 5.808968 12.175818 0.119890 H 13.811968 7.099677 10.840888 0.113995 H 13.440428 5.788776 10.056909 0.112189 H 12.058807 5.676946 8.440679 0.118789 H 12.000887 6.886889 7.448638 0.142552 H 14.028111 8.774027 9.297897 0.114025 H 13.201681 8.763154 7.967962 0.110788 H 8.436644 11.872661 9.547572 0.454939 H 7.183579 11.280892 9.920420 0.494988 H 11.254981 11.538723 11.105544 0.474048 H 10.518964 12.557622 10.404789 0.460429 H 10.205345 0.666323 11.501695 0.134318 H 9.590820 1.004920 12.909862 0.162755 H 13.118332 0.045043 11.932800 0.155715 H 11.909061 14.797336 11.315271 0.160396 H 11.327029 2.003628 13.930200 0.115547 H 12.409157 1.957032 12.791682 0.119907 H 13.811968 0.666323 14.126612 0.113987 H 13.440428 1.977224 14.910591 0.112192 H 12.058807 2.089054 16.526821 0.118794 H 12.000887 0.879111 0.873862 0.142550 H 14.028111 14.523973 15.669603 0.114020 H 13.201681 14.534846 0.354539 0.110781 C 2.362034 8.755388 12.438809 0.641860 C 3.051432 7.410317 12.415506 -0.281363 C 5.303276 8.297194 12.145856 -0.294671 C 5.834451 9.587904 12.736754 0.672946 C 4.957164 6.307545 13.527392 -0.145333 C 6.020927 6.618185 14.552723 -0.130702 C 4.709942 6.599547 -0.023303 -0.308992 C 3.216718 6.661675 16.458576 0.625842 C 6.537976 8.196236 16.322087 -0.139134 C 3.317020 10.248014 0.497685 0.334161 C 2.362034 14.542612 12.528692 0.641878 C 3.051432 0.355683 12.551994 -0.281383 C 5.303276 15.000806 12.821644 -0.294684 C 5.834451 13.710096 12.230746 0.672967 C 4.957164 1.458455 11.440108 -0.145336 C 6.020927 1.147815 10.414777 -0.130696 C 4.709942 1.166453 8.345803 -0.308986 C 3.216718 1.104325 8.508924 0.625861 C 6.537976 15.101764 8.645413 -0.139126 C 3.317020 13.049986 7.824814 0.334182 C 4.701466 6.776612 4.116308 0.641873 C 4.012068 8.121683 4.093006 -0.281371 C 1.760224 7.234806 3.823356 -0.294672 C 1.229049 5.944096 4.414254 0.672965 C 2.106336 9.224455 5.204891 -0.145326 C 1.042573 8.913815 6.230224 -0.130693 C 2.353558 8.932453 8.299197 -0.308983 C 3.846782 8.870325 8.136076 0.625863 C 0.525524 7.335764 7.999587 -0.139130 C 3.746480 5.283986 8.820186 0.334191 C 4.701466 0.989388 4.206191 0.641877 C 4.012068 15.176317 4.229494 -0.281375 C 1.760224 0.531194 4.499143 -0.294673 C 1.229049 1.821904 3.908246 0.672967 C 2.106336 14.073545 3.117608 -0.145329 C 1.042573 14.384185 2.092277 -0.130698 C 2.353558 14.365547 0.023303 -0.308987 C 3.846782 14.427675 0.186424 0.625870 C 0.525524 0.430236 0.322913 -0.139132 C 3.746480 2.482014 16.147314 0.334188 C 11.764966 6.776612 4.206191 0.641877 C 11.075568 8.121683 4.229494 -0.281382 C 8.823724 7.234806 4.499143 -0.294683 C 8.292549 5.944096 3.908246 0.672971 C 9.169836 9.224455 3.117608 -0.145345 C 8.106073 8.913815 2.092277 -0.130703 C 9.417058 8.932453 0.023303 -0.308989 C 10.910282 8.870325 0.186424 0.625866 C 7.589024 7.335764 0.322913 -0.139138 C 10.809980 5.283986 16.147314 0.334153 C 11.764966 0.989388 4.116308 0.641860 C 11.075568 15.176317 4.093006 -0.281366 C 8.823724 0.531194 3.823356 -0.294681 C 8.292549 1.821904 4.414254 0.672948 C 9.169836 14.073545 5.204891 -0.145335 C 8.106073 14.384185 6.230224 -0.130705 C 9.417058 14.365547 8.299197 -0.308996 C 10.910282 14.427675 8.136076 0.625843 C 7.589024 0.430236 7.999587 -0.139135 C 10.809980 2.482014 8.820186 0.334177 C 9.425534 8.755388 12.528692 0.641881 C 10.114932 7.410317 12.551994 -0.281356 C 12.366776 8.297194 12.821644 -0.294666 C 12.897951 9.587904 12.230746 0.672973 C 12.020664 6.307545 11.440108 -0.145317 C 13.084427 6.618185 10.414777 -0.130693 C 11.773442 6.599547 8.345803 -0.308980 C 10.280218 6.661675 8.508924 0.625885 C 13.601476 8.196236 8.645413 -0.139131 C 10.380520 10.248014 7.824814 0.334219 C 9.425534 14.542612 12.438809 0.641866 C 10.114932 0.355683 12.415506 -0.281363 C 12.366776 15.000806 12.145856 -0.294675 C 12.897951 13.710096 12.736754 0.672957 C 12.020664 1.458455 13.527392 -0.145339 C 13.084427 1.147815 14.552723 -0.130700 C 11.773442 1.166453 -0.023303 -0.308983 C 10.280218 1.104325 16.458576 0.625846 C 13.601476 15.101764 16.322087 -0.139127 C 10.380520 13.049986 0.497685 0.334143 S 2.613495 10.887932 1.947465 -0.459289 S 2.613495 12.410068 6.375035 -0.459291 S 4.450005 4.644068 10.269965 -0.459310 S 4.450005 3.121932 14.697535 -0.459296 S 11.513505 4.644068 14.697535 -0.459303 S 11.513505 3.121932 10.269965 -0.459326 S 9.676995 10.887932 6.375035 -0.459387 S 9.676995 12.410068 1.947465 -0.459254 N 4.377957 7.560978 13.029706 0.002188 N 5.468562 7.430509 15.651294 -0.031377 N 3.783211 9.929608 16.230539 -0.434246 N 4.377957 0.205022 11.937794 0.002082 N 5.468562 0.335491 9.316206 -0.031395 N 3.783211 13.368392 8.736961 -0.434294 N 2.685543 7.971022 4.707206 0.002061 N 1.594938 8.101491 7.328794 -0.031397 N 3.280289 5.602392 7.908040 -0.434299 N 2.685543 15.326978 3.615294 0.002038 N 1.594938 15.196509 0.993707 -0.031373 N 3.280289 2.163608 0.414460 -0.434309 N 9.749043 7.971022 3.615294 0.002125 N 8.658438 8.101491 0.993707 -0.031359 N 10.343789 5.602392 0.414460 -0.434260 N 9.749043 15.326978 4.707206 0.002110 N 8.658438 15.196509 7.328794 -0.031307 N 10.343789 2.163608 7.908040 -0.434277 N 11.441457 7.560978 11.937794 0.002008 N 12.532062 7.430509 9.316206 -0.031394 N 10.846711 9.929608 8.736961 -0.434345 N 11.441457 0.205022 13.029706 0.002225 N 12.532062 0.335491 15.651294 -0.031361 N 10.846711 13.368392 16.230539 -0.434193 O 2.573939 9.500924 13.460811 -0.629062 O 1.648621 9.114178 11.500030 -0.571790 O 5.443133 9.937374 13.883594 -0.525050 O 6.639690 10.224716 12.045986 -0.630503 O 2.734987 7.371487 15.546430 -0.507223 O 2.562638 5.993799 0.635839 -0.565373 O 0.723302 11.457956 10.101850 -0.896121 O 3.632052 11.142657 11.125518 -0.924320 O 2.573939 13.797076 11.506689 -0.629071 O 1.648621 14.183822 13.467469 -0.571798 O 5.443133 13.360626 11.083905 -0.525092 O 6.639690 13.073284 12.921513 -0.630524 O 2.734987 0.394513 9.421070 -0.507281 O 2.562638 1.772201 7.686661 -0.565378 O 0.723302 11.840044 14.865649 -0.896131 O 3.632052 12.155343 13.841982 -0.924319 O 4.489561 6.031076 5.138311 -0.629058 O 5.414879 6.417822 3.177530 -0.571790 O 1.620367 5.594626 5.561095 -0.525081 O 0.423810 5.307284 3.723486 -0.630519 O 4.328513 8.160513 7.223930 -0.507273 O 4.500862 9.538201 8.958339 -0.565382 O 6.340198 4.074044 1.779351 -0.896129 O 3.431448 4.389343 2.803018 -0.924315 O 4.489561 1.734924 3.184188 -0.629055 O 5.414879 1.348178 5.144969 -0.571799 O 1.620367 2.171374 2.761405 -0.525110 O 0.423810 2.458716 4.599013 -0.630538 O 4.328513 15.137487 1.098570 -0.507314 O 4.500862 13.759799 16.009161 -0.565395 O 6.340198 3.691956 6.543150 -0.896127 O 3.431448 3.376657 5.519482 -0.924312 O 11.553061 6.031076 3.184188 -0.629042 O 12.478379 6.417822 5.144969 -0.571798 O 8.683867 5.594626 2.761405 -0.525066 O 7.487310 5.307284 4.599013 -0.630532 O 11.392013 8.160513 1.098570 -0.507260 O 11.564362 9.538201 16.009161 -0.565381 O 13.403698 4.074044 6.543150 -0.896122 O 10.494948 4.389343 5.519482 -0.924320 O 11.553061 1.734924 5.138311 -0.629021 O 12.478379 1.348178 3.177530 -0.571775 O 8.683867 2.171374 5.561095 -0.525036 O 7.487310 2.458716 3.723486 -0.630502 O 11.392013 15.137487 7.223930 -0.507234 O 11.564362 13.759799 8.958339 -0.565352 O 13.403698 3.691956 1.779351 -0.896126 O 10.494948 3.376657 2.803018 -0.924327 O 9.637439 9.500924 11.506689 -0.629053 O 8.712121 9.114178 13.467469 -0.571795 O 12.506633 9.937374 11.083905 -0.525115 O 13.703190 10.224716 12.921513 -0.630542 O 9.798487 7.371487 9.421070 -0.507328 O 9.626138 5.993799 7.686661 -0.565411 O 7.786802 11.457956 14.865649 -0.896127 O 10.695552 11.142657 13.841982 -0.924316 O 9.637439 13.797076 13.460811 -0.629036 O 8.712121 14.183822 11.500030 -0.571788 O 12.506633 13.360626 13.883594 -0.525008 O 13.703190 13.073284 12.045986 -0.630490 O 9.798487 0.394513 15.546430 -0.507182 O 9.626138 1.772201 0.635839 -0.565356 O 7.786802 11.840044 10.101850 -0.896129 O 10.695552 12.155343 11.125518 -0.924321 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 Pr 1.541538 11.649000 12.483750 2.062219 176.314112 0.51363626E+04 0.19740685E+06 19.745355 18.614216 2.903873 2.532714 0.999668 87.912217 214.230141 0.629991 0.252968 -1.367066 -0.034982 -0.000012 0.000003 0.034982 0.000000 -0.000002 0.009871 0.037575 0.066895 -0.031739 0.007638 0.024101 21.240248 24.740617 0.000239 -0.000021 24.716805 0.539843 14.263322 0.002794 2 Pr 5.521962 3.883000 4.161250 2.062225 176.313132 0.51363218E+04 0.19740482E+06 19.745225 18.614080 2.903886 2.532716 0.999668 87.912335 214.229896 0.629997 0.252966 -1.367068 0.034987 0.000009 0.000001 0.034987 -0.000013 -0.000004 -0.009873 0.037574 0.066915 -0.031743 0.007634 0.024108 21.240130 24.740493 0.000194 -0.000044 24.716730 -0.539797 14.263168 0.002749 3 Pr 12.585462 3.883000 4.161250 2.062223 176.313817 0.51363514E+04 0.19740627E+06 19.745296 18.614155 2.903884 2.532715 0.999668 87.912397 214.230333 0.629994 0.252967 -1.367067 0.034987 0.000001 -0.000001 0.034987 0.000010 -0.000004 0.009878 0.037597 0.066909 -0.031755 0.007647 0.024108 21.240200 24.740598 -0.000183 0.000006 24.716740 0.539860 14.263262 0.002738 4 Pr 8.605038 11.649000 12.483750 2.062222 176.312482 0.51363114E+04 0.19740433E+06 19.745177 18.614071 2.903884 2.532716 0.999668 87.912221 214.229615 0.629996 0.252966 -1.367068 -0.034985 -0.000001 -0.000000 0.034985 0.000006 -0.000004 -0.009875 0.037598 0.066895 -0.031752 0.007650 0.024102 21.240036 24.740338 -0.000235 0.000038 24.716556 -0.539841 14.263213 0.002770 5 Ni 4.047103 8.710035 14.727330 0.721195 76.654248 0.15311077E+04 0.45972815E+05 14.592952 12.690016 0.928494 2.182889 0.990706 45.962224 118.762557 0.517203 0.394412 -1.157089 -0.091463 0.089624 0.006723 0.128231 0.045247 -0.014254 -0.023253 0.035308 -0.102773 -0.047488 -0.024128 0.071616 16.496571 13.356510 -1.669751 0.203860 14.684281 -2.245673 21.448921 1.327083 6 Ni 4.047103 14.587965 10.240170 0.721321 76.655666 0.15311230E+04 0.45972945E+05 14.592474 12.689548 0.928707 2.182967 0.990706 45.962400 118.758861 0.517250 0.394379 -1.157125 -0.091459 -0.089630 -0.006745 0.128233 -0.045217 0.014219 -0.023299 0.035389 -0.102814 -0.047553 -0.024054 0.071606 16.496087 13.355977 1.669553 -0.203597 14.683858 -2.245514 21.448424 1.328272 7 Ni 3.016397 6.821965 6.404830 0.721254 76.658217 0.15311937E+04 0.45975559E+05 14.592687 12.689757 0.928632 2.182935 0.990706 45.963759 118.762673 0.517251 0.394374 -1.157129 0.091455 -0.089619 0.006750 0.128223 0.045209 0.014188 0.023326 0.035443 -0.102908 -0.047607 -0.024010 0.071616 16.496294 13.356226 -1.669637 -0.203694 14.684072 2.245569 21.448584 1.328687 8 Ni 3.016397 0.944035 1.917670 0.721304 76.656455 0.15311442E+04 0.45973732E+05 14.592525 12.689597 0.928733 2.182968 0.990706 45.963163 118.760947 0.517251 0.394376 -1.157127 0.091461 0.089622 -0.006743 0.128229 -0.045193 -0.014189 0.023332 0.035418 -0.102850 -0.047596 -0.023995 0.071591 16.496137 13.356028 1.669543 0.203599 14.683888 2.245553 21.448495 1.329578 9 Ni 10.079897 6.821965 1.917670 0.721141 76.648865 0.15309644E+04 0.45968025E+05 14.593051 12.690024 0.928305 2.182811 0.990706 45.963377 118.769868 0.517159 0.394449 -1.157047 0.091455 -0.089624 -0.006727 0.128226 0.045258 -0.014286 -0.023254 0.035278 -0.102668 -0.047461 -0.024158 0.071619 16.496770 13.356482 -1.669622 0.203574 14.684469 -2.245697 21.449358 1.329954 10 Ni 10.079897 0.944035 6.404830 0.721222 76.657435 0.15311827E+04 0.45975322E+05 14.592871 12.689942 0.928564 2.182913 0.990706 45.963191 118.762794 0.517231 0.394388 -1.157115 0.091460 0.089637 0.006742 0.128239 -0.045219 0.014212 -0.023295 0.035393 -0.102842 -0.047556 -0.024053 0.071609 16.496475 13.356349 1.669650 -0.203684 14.684266 -2.245609 21.448811 1.326952 11 Ni 11.110603 8.710035 10.240170 0.721308 76.659760 0.15312210E+04 0.45976330E+05 14.592487 12.689553 0.928841 2.183000 0.990707 45.964190 118.761552 0.517278 0.394354 -1.157150 -0.091456 0.089613 -0.006750 0.128220 0.045176 0.014155 0.023344 0.035493 -0.102951 -0.047640 -0.023952 0.071592 16.496097 13.355944 -1.669531 -0.203522 14.683877 2.245512 21.448470 1.330444 12 Ni 11.110603 14.587965 14.727330 0.720990 76.654638 0.15311237E+04 0.45974047E+05 14.593720 12.690638 0.928061 2.182712 0.990707 45.966754 118.780564 0.517149 0.394446 -1.157048 -0.091465 -0.089629 0.006732 0.128236 -0.045238 -0.014232 0.023286 0.035350 -0.102820 -0.047536 -0.024085 0.071620 16.497489 13.357193 1.669860 0.203864 14.685122 2.245956 21.450152 1.327482 13 H 1.373144 11.425339 9.547572 0.454937 0.360160 0.20826417E+01 0.15372954E+02 1.025841 0.997971 -1.476882 2.382694 0.999416 2.262146 6.492862 0.462712 1.793299 -0.619008 0.014132 -0.008009 -0.006455 0.017479 -0.006111 -0.005642 -0.004350 0.008046 -0.021690 -0.012436 0.000975 0.011461 1.036573 1.152314 -0.065933 -0.176729 0.946383 0.068056 1.011022 0.000089 14 H 0.120080 12.017108 9.920420 0.494979 0.328536 0.18424695E+01 0.13103468E+02 0.953210 0.931242 -1.479677 2.435469 0.999840 1.904923 5.252843 0.487937 1.765046 -0.625566 -0.022136 0.007802 -0.000780 0.023484 -0.005093 -0.001157 -0.005341 0.007378 -0.011367 -0.009436 0.001057 0.008378 0.962399 1.071747 -0.174592 -0.013479 0.971903 0.012785 0.843546 0.000034 15 H 4.191481 11.759277 11.105544 0.474047 0.301123 0.16601416E+01 0.11680086E+02 0.940453 0.915261 -1.461924 2.403086 0.999542 2.208142 6.365817 0.460076 1.892239 -0.605466 0.010268 0.004700 0.006342 0.012951 -0.000905 -0.000709 0.002769 -0.000359 0.028446 -0.005787 -0.004272 0.010058 0.954688 0.959388 0.186488 0.034622 1.070548 0.041710 0.834129 -0.000081 16 H 3.455464 10.740378 10.404789 0.460428 0.326132 0.18492643E+01 0.13296021E+02 0.970383 0.948195 -1.390387 2.417563 0.999749 2.266395 6.492141 0.467257 1.823170 -0.614354 -0.006347 -0.008991 -0.005693 0.012391 0.009896 0.005907 -0.003051 0.007129 -0.006330 -0.012825 0.000513 0.012312 0.982878 0.886399 0.067284 0.081164 1.004129 0.175946 1.058105 0.000247 17 H 3.141845 7.099677 11.501695 0.134310 1.019558 0.78957008E+01 0.78379619E+02 1.764877 1.711370 -1.281660 2.272287 0.995612 3.782441 11.160393 0.443573 1.391005 -0.684386 0.003320 -0.004475 -0.025768 0.026364 0.002346 0.002862 -0.002654 0.024624 0.030991 -0.018001 0.005944 0.012057 1.787943 1.518512 -0.007514 0.075915 1.542211 0.275244 2.303106 0.000488 18 H 2.527320 6.761080 12.909862 0.162776 1.016462 0.79540355E+01 0.78143460E+02 1.710370 1.683701 -0.842910 2.509877 0.999229 3.264976 9.208734 0.466474 1.336514 -0.699756 -0.017208 -0.022026 0.016315 0.032364 0.006195 0.000103 -0.007409 0.016034 -0.020603 -0.013926 0.000072 0.013854 1.706629 1.726676 0.235641 -0.107621 1.729995 -0.280861 1.663217 -0.000115 19 H 6.054832 7.720957 11.932800 0.155711 0.949425 0.73749854E+01 0.71314133E+02 1.644108 1.627569 -0.847383 2.502414 0.998828 3.322855 9.390406 0.470265 1.346943 -0.696285 0.023878 -0.016244 -0.008902 0.030220 -0.005602 -0.008848 -0.008448 0.012428 -0.024437 -0.017981 0.003801 0.014180 1.642299 1.873861 -0.279251 -0.091202 1.618424 0.003995 1.434611 0.000318 20 H 4.845561 8.500664 11.315271 0.160389 0.918019 0.69326206E+01 0.67025295E+02 1.688551 1.637705 -1.339924 2.268468 0.993294 3.669803 10.901284 0.436676 1.450792 -0.673101 -0.013019 0.006248 -0.025118 0.028973 0.004724 0.001371 -0.004713 0.013121 -0.002032 -0.010258 0.001833 0.008426 1.716244 1.670499 -0.068833 0.398153 1.443760 -0.198188 2.034473 0.000228 21 H 4.263529 5.762372 13.930200 0.115532 1.112638 0.89847738E+01 0.92298844E+02 1.879140 1.831678 -1.449734 2.187617 0.991261 4.038084 12.198023 0.425789 1.400305 -0.681915 -0.020962 -0.018306 0.014689 0.031469 -0.003143 -0.001145 -0.000892 0.010397 -0.001612 -0.006056 -0.000396 0.006452 1.897882 1.880310 0.342372 -0.173901 1.981753 -0.271871 1.831583 -0.000349 22 H 5.345657 5.808968 12.791682 0.119894 1.056733 0.80893266E+01 0.79894015E+02 1.747514 1.688416 -0.785774 2.506497 0.998580 3.504538 9.945344 0.469274 1.321533 -0.700979 0.013592 -0.020068 -0.022412 0.033012 -0.007372 0.000348 0.002140 -0.007771 -0.015854 -0.006973 -0.004170 0.011143 1.769045 1.495164 -0.146362 -0.182278 1.792421 0.373054 2.019551 0.000355 23 H 6.748468 7.099677 14.126612 0.113983 0.954189 0.72604069E+01 0.70116692E+02 1.652554 1.614065 -0.958702 2.423891 0.996759 3.571999 10.175387 0.471339 1.345589 -0.694624 0.024394 0.015604 -0.017136 0.033648 0.001043 -0.007976 0.005284 0.001823 0.004931 -0.009677 -0.000187 0.009864 1.674006 1.840596 0.320353 -0.199323 1.530865 -0.206879 1.650556 -0.000069 24 H 6.376928 5.788776 14.910591 0.112175 1.168235 0.94112878E+01 0.96293933E+02 1.847706 1.806306 -0.970805 2.412232 0.997012 3.633027 10.408393 0.460459 1.300065 -0.705618 0.011101 -0.025768 0.011587 0.030356 -0.009556 0.002992 0.002134 0.005233 0.032197 -0.015741 0.004373 0.011367 1.862295 1.667740 -0.234522 0.173276 2.137003 -0.299903 1.782143 0.001388 25 H 4.995307 5.676946 16.526821 0.118789 1.006212 0.81656001E+01 0.82289405E+02 1.780148 1.762963 -1.483426 2.162080 0.991692 4.148013 12.602951 0.425815 1.427347 -0.675472 0.008889 -0.017480 -0.004033 0.020021 0.000682 -0.004497 -0.008213 0.001772 0.002377 -0.009209 -0.000475 0.009684 1.783849 1.531942 -0.118483 -0.037024 2.203220 -0.061600 1.616386 0.000700 26 H 4.937386 6.886889 0.873862 0.142546 0.887718 0.66950600E+01 0.64198971E+02 1.648141 1.606386 -1.290198 2.273204 0.994497 3.773398 11.181392 0.441932 1.445362 -0.673394 0.007518 0.011524 0.025108 0.028631 0.003442 -0.002834 0.003703 -0.005758 -0.002084 -0.007022 0.001216 0.005806 1.669500 1.502842 0.106562 0.087691 1.381537 0.107374 2.124121 0.000198 27 H 6.964611 8.774027 15.669603 0.114019 0.933911 0.70953795E+01 0.68839200E+02 1.683647 1.636980 -1.293524 2.262947 0.993179 3.864461 11.413389 0.445763 1.416258 -0.678729 0.017561 0.020683 -0.022267 0.035100 0.005744 -0.000787 -0.002555 -0.003832 0.012202 -0.008151 0.001548 0.006603 1.717296 1.676911 0.240048 -0.155712 1.641486 -0.365515 1.833490 0.000032 28 H 6.138181 8.763154 0.354539 0.110777 0.950889 0.75680121E+01 0.73874139E+02 1.651274 1.650577 -0.962082 2.421939 0.996820 3.611427 10.354210 0.464809 1.349961 -0.693830 -0.013314 0.019701 0.025477 0.034849 -0.000588 -0.006834 0.008391 -0.000611 -0.003472 -0.010859 -0.000059 0.010918 1.643894 1.645976 -0.133468 -0.104915 1.543695 0.216551 1.742012 0.000239 29 H 1.373144 11.872661 15.419928 0.454937 0.360156 0.20826107E+01 0.15372666E+02 1.025834 0.997964 -1.476867 2.382704 0.999416 2.262124 6.492783 0.462713 1.793301 -0.619007 0.014132 0.008008 0.006455 0.017479 0.006111 0.005642 -0.004350 0.008046 -0.021691 -0.012436 0.000975 0.011461 1.036566 1.152305 0.065932 0.176727 0.946377 0.068056 1.011014 0.000099 30 H 0.120080 11.280892 15.047080 0.494987 0.328537 0.18424836E+01 0.13103631E+02 0.953221 0.931252 -1.479696 2.435461 0.999839 1.904950 5.252979 0.487928 1.765072 -0.625562 -0.022135 -0.007802 0.000780 0.023483 0.005091 0.001158 -0.005341 0.007380 -0.011366 -0.009435 0.001058 0.008377 0.962410 1.071760 0.174595 0.013479 0.971915 0.012785 0.843555 0.000038 31 H 4.191481 11.538723 13.861956 0.474046 0.301113 0.16600710E+01 0.11679470E+02 0.940436 0.915245 -1.461913 2.403099 0.999542 2.208093 6.365651 0.460076 1.892255 -0.605464 0.010268 -0.004700 -0.006341 0.012951 0.000905 0.000709 0.002768 -0.000358 0.028446 -0.005787 -0.004272 0.010058 0.954671 0.959371 -0.186483 -0.034622 1.070528 0.041709 0.834115 -0.000073 32 H 3.455464 12.557622 14.562710 0.460430 0.326131 0.18492596E+01 0.13295981E+02 0.970382 0.948193 -1.390386 2.417564 0.999749 2.266392 6.492134 0.467258 1.823171 -0.614354 -0.006347 0.008991 0.005693 0.012391 -0.009896 -0.005907 -0.003051 0.007129 -0.006330 -0.012825 0.000513 0.012312 0.982877 0.886398 -0.067283 -0.081164 1.004128 0.175947 1.058105 0.000251 33 H 3.141845 0.666323 13.465805 0.134318 1.019622 0.78963239E+01 0.78387261E+02 1.764930 1.711420 -1.281673 2.272265 0.995612 3.782598 11.160918 0.443574 1.390976 -0.684391 0.003325 0.004475 0.025763 0.026359 -0.002344 -0.002860 -0.002655 0.024619 0.030984 -0.017997 0.005943 0.012053 1.788000 1.518558 0.007513 -0.075920 1.542254 0.275254 2.303187 0.000491 34 H 2.527320 1.004920 12.057638 0.162785 1.016550 0.79549359E+01 0.78154592E+02 1.710462 1.683788 -0.842984 2.509825 0.999229 3.265176 9.209461 0.466465 1.336502 -0.699757 -0.017202 0.022024 -0.016313 0.032358 -0.006193 -0.000104 -0.007407 0.016033 -0.020605 -0.013924 0.000072 0.013852 1.706721 1.726771 -0.235658 0.107628 1.730087 -0.280882 1.663307 -0.000122 35 H 6.054832 0.045043 13.034700 0.155718 0.949515 0.73759074E+01 0.71325268E+02 1.644199 1.627657 -0.847438 2.502368 0.998827 3.323070 9.391156 0.470258 1.346920 -0.696288 0.023871 0.016243 0.008898 0.030213 0.005601 0.008845 -0.008448 0.012427 -0.024435 -0.017978 0.003801 0.014177 1.642390 1.873971 0.279270 0.091211 1.618512 0.003995 1.434686 0.000326 36 H 4.845561 14.797336 13.652229 0.160403 0.918068 0.69330879E+01 0.67030887E+02 1.688594 1.637745 -1.339926 2.268453 0.993293 3.669939 10.901746 0.436678 1.450765 -0.673104 -0.013021 -0.006247 0.025112 0.028969 -0.004723 -0.001372 -0.004712 0.013118 -0.002034 -0.010256 0.001832 0.008424 1.716289 1.670544 0.068835 -0.398167 1.443795 -0.198196 2.034528 0.000227 37 H 4.263529 2.003628 11.037300 0.115542 1.112671 0.89851157E+01 0.92303204E+02 1.879166 1.831703 -1.449727 2.187610 0.991261 4.038183 12.198365 0.425790 1.400289 -0.681917 -0.020961 0.018303 -0.014686 0.031465 0.003142 0.001143 -0.000891 0.010395 -0.001606 -0.006055 -0.000395 0.006449 1.897909 1.880333 -0.342376 0.173905 1.981781 -0.271879 1.831612 -0.000363 38 H 5.345657 1.957032 12.175818 0.119899 1.056794 0.80899200E+01 0.79901303E+02 1.747568 1.688466 -0.785792 2.506474 0.998580 3.504673 9.945800 0.469272 1.321514 -0.700982 0.013586 0.020062 0.022412 0.033006 0.007368 -0.000350 0.002140 -0.007770 -0.015848 -0.006973 -0.004166 0.011138 1.769101 1.495206 0.146370 0.182286 1.792481 0.373071 2.019617 0.000359 39 H 6.748468 0.666323 10.840888 0.113989 0.954200 0.72605244E+01 0.70118147E+02 1.652566 1.614078 -0.958723 2.423879 0.996759 3.572040 10.175544 0.471337 1.345588 -0.694624 0.024392 -0.015603 0.017138 0.033647 -0.001041 0.007976 0.005284 0.001823 0.004928 -0.009676 -0.000188 0.009864 1.674019 1.840611 -0.320354 0.199323 1.530876 -0.206881 1.650570 -0.000067 40 H 6.376928 1.977224 10.056909 0.112181 1.168267 0.94116132E+01 0.96298001E+02 1.847725 1.806324 -0.970796 2.412227 0.997012 3.633097 10.408600 0.460463 1.300046 -0.705621 0.011099 0.025769 -0.011584 0.030355 0.009555 -0.002991 0.002135 0.005234 0.032196 -0.015740 0.004373 0.011367 1.862316 1.667759 0.234527 -0.173279 2.137024 -0.299908 1.782164 0.001391 41 H 4.995307 2.089054 8.440679 0.118792 1.006245 0.81659537E+01 0.82293836E+02 1.780180 1.762994 -1.483447 2.162063 0.991692 4.148107 12.603292 0.425814 1.427336 -0.675473 0.008886 0.017480 0.004034 0.020019 -0.000683 0.004497 -0.008213 0.001771 0.002380 -0.009208 -0.000477 0.009685 1.783882 1.531968 0.118487 0.037025 2.203261 -0.061604 1.616416 0.000699 42 H 4.937386 0.879111 7.448638 0.142551 0.887733 0.66952053E+01 0.64200698E+02 1.648154 1.606399 -1.290198 2.273201 0.994496 3.773444 11.181549 0.441933 1.445354 -0.673395 0.007516 -0.011525 -0.025108 0.028631 -0.003442 0.002835 0.003703 -0.005758 -0.002084 -0.007022 0.001216 0.005806 1.669514 1.502854 -0.106562 -0.087691 1.381547 0.107374 2.124141 0.000195 43 H 6.964611 14.523973 9.297897 0.114018 0.933906 0.70953270E+01 0.68838616E+02 1.683647 1.636979 -1.293544 2.262940 0.993179 3.864458 11.413403 0.445760 1.416267 -0.678727 0.017561 -0.020684 0.022268 0.035101 -0.005744 0.000787 -0.002555 -0.003831 0.012200 -0.008151 0.001549 0.006603 1.717295 1.676910 -0.240050 0.155714 1.641486 -0.365516 1.833489 0.000026 44 H 6.138181 14.534846 7.967962 0.110778 0.950871 0.75678363E+01 0.73872046E+02 1.651260 1.650564 -0.962079 2.421943 0.996820 3.611396 10.354119 0.464808 1.349970 -0.693828 -0.013316 -0.019702 -0.025478 0.034851 0.000587 0.006834 0.008392 -0.000612 -0.003469 -0.010859 -0.000059 0.010918 1.643880 1.645960 0.133466 0.104915 1.543684 0.216549 1.741997 0.000232 45 H 5.690356 4.106661 1.225072 0.454940 0.360148 0.20825469E+01 0.15372058E+02 1.025814 0.997946 -1.476831 2.382725 0.999416 2.262077 6.492592 0.462720 1.793289 -0.619009 -0.014132 0.008009 -0.006456 0.017480 -0.006111 0.005642 0.004350 0.008047 -0.021687 -0.012436 0.000975 0.011461 1.036545 1.152281 -0.065929 0.176721 0.946359 -0.068053 1.010994 0.000088 46 H 6.943421 3.514892 1.597920 0.494980 0.328535 0.18424640E+01 0.13103421E+02 0.953209 0.931241 -1.479681 2.435468 0.999840 1.904920 5.252835 0.487937 1.765047 -0.625566 0.022136 -0.007802 -0.000781 0.023484 -0.005093 0.001158 0.005340 0.007378 -0.011364 -0.009435 0.001057 0.008378 0.962397 1.071745 -0.174591 0.013478 0.971901 -0.012784 0.843545 0.000030 47 H 2.872019 3.772723 2.783044 0.474048 0.301122 0.16601290E+01 0.11679969E+02 0.940448 0.915256 -1.461920 2.403088 0.999542 2.208127 6.365755 0.460078 1.892233 -0.605467 -0.010268 -0.004700 0.006341 0.012951 -0.000905 0.000709 -0.002769 -0.000359 0.028447 -0.005787 -0.004272 0.010059 0.954683 0.959383 0.186488 -0.034622 1.070542 -0.041709 0.834124 -0.000086 48 H 3.608036 4.791622 2.082289 0.460429 0.326116 0.18491513E+01 0.13295021E+02 0.970360 0.948173 -1.390377 2.417581 0.999749 2.266328 6.491929 0.467257 1.823198 -0.614351 0.006347 0.008992 -0.005694 0.012392 0.009895 -0.005907 0.003050 0.007128 -0.006328 -0.012824 0.000513 0.012312 0.982854 0.886379 0.067281 -0.081162 1.004104 -0.175940 1.058078 0.000245 49 H 3.921655 8.432323 3.179195 0.134312 1.019637 0.78964633E+01 0.78388886E+02 1.764938 1.711428 -1.281671 2.272262 0.995612 3.782614 11.160934 0.443577 1.390963 -0.684393 -0.003326 0.004474 -0.025764 0.026361 0.002344 -0.002859 0.002655 0.024620 0.030984 -0.017997 0.005945 0.012052 1.788007 1.518564 -0.007513 -0.075922 1.542261 -0.275257 2.303196 0.000497 50 H 4.536180 8.770920 4.587362 0.162785 1.016517 0.79546102E+01 0.78150656E+02 1.710435 1.683763 -0.842963 2.509843 0.999229 3.265112 9.209262 0.466464 1.336516 -0.699754 0.017204 0.022024 0.016314 0.032360 0.006193 -0.000104 0.007407 0.016034 -0.020605 -0.013924 0.000073 0.013852 1.706695 1.726745 0.235653 0.107626 1.730059 0.280875 1.663281 -0.000143 51 H 1.008668 7.811043 3.610301 0.155720 0.949498 0.73757302E+01 0.71323116E+02 1.644179 1.627638 -0.847418 2.502379 0.998828 3.323033 9.391018 0.470261 1.346920 -0.696288 -0.023872 0.016244 -0.008897 0.030214 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1.006253 0.81660318E+01 0.82294819E+02 1.780187 1.763001 -1.483452 2.162059 0.991692 4.148132 12.603382 0.425813 1.427333 -0.675473 -0.008886 0.017479 -0.004035 0.020019 0.000683 0.004496 0.008214 0.001774 0.002381 -0.009209 -0.000476 0.009685 1.783890 1.531974 -0.118487 0.037025 2.203273 0.061605 1.616422 0.000693 58 H 2.126114 8.645111 9.196362 0.142554 0.887713 0.66950124E+01 0.64198358E+02 1.648130 1.606376 -1.290172 2.273217 0.994497 3.773372 11.181277 0.441936 1.445354 -0.673395 -0.007517 -0.011527 0.025109 0.028632 0.003442 0.002835 -0.003704 -0.005758 -0.002083 -0.007022 0.001216 0.005807 1.669488 1.502832 0.106560 -0.087690 1.381530 -0.107373 2.124102 0.000188 59 H 0.098889 6.757973 7.347103 0.114023 0.933887 0.70951488E+01 0.68836455E+02 1.683625 1.636960 -1.293530 2.262950 0.993179 3.864407 11.413217 0.445762 1.416269 -0.678727 -0.017562 -0.020683 -0.022268 0.035101 0.005745 0.000786 0.002555 -0.003831 0.012201 -0.008152 0.001549 0.006603 1.717273 1.676889 0.240044 0.155709 1.641466 0.365507 1.833464 0.000013 60 H 0.925319 6.768846 8.677039 0.110784 0.950868 0.75677920E+01 0.73871419E+02 1.651248 1.650551 -0.962054 2.421954 0.996821 3.611370 10.353991 0.464813 1.349958 -0.693830 0.013315 -0.019700 0.025479 0.034850 -0.000586 0.006835 -0.008392 -0.000611 -0.003467 -0.010860 -0.000058 0.010918 1.643868 1.645948 -0.133464 0.104912 1.543673 -0.216546 1.741982 0.000218 61 H 5.690356 3.659339 7.097428 0.454939 0.360150 0.20825664E+01 0.15372251E+02 1.025821 0.997953 -1.476850 2.382714 0.999416 2.262096 6.492675 0.462716 1.793298 -0.619008 -0.014132 -0.008008 0.006456 0.017479 0.006111 -0.005642 0.004350 0.008046 -0.021688 -0.012436 0.000975 0.011461 1.036553 1.152291 0.065931 -0.176723 0.946366 -0.068054 1.011002 0.000089 62 H 6.943421 4.251108 6.724580 0.494989 0.328532 0.18424400E+01 0.13103209E+02 0.953202 0.931234 -1.479692 2.435464 0.999840 1.904911 5.252804 0.487940 1.765042 -0.625567 0.022135 0.007802 0.000780 0.023483 0.005091 -0.001158 0.005341 0.007379 -0.011366 -0.009436 0.001058 0.008377 0.962390 1.071737 0.174590 -0.013479 0.971894 -0.012785 0.843539 0.000029 63 H 2.872019 3.993277 5.539456 0.474050 0.301116 0.16600907E+01 0.11679644E+02 0.940441 0.915249 -1.461917 2.403095 0.999542 2.208108 6.365705 0.460076 1.892249 -0.605465 -0.010268 0.004700 -0.006342 0.012951 0.000905 -0.000709 -0.002768 -0.000359 0.028446 -0.005786 -0.004272 0.010058 0.954676 0.959376 -0.186485 0.034622 1.070533 -0.041709 0.834119 -0.000089 64 H 3.608036 2.974378 6.240210 0.460431 0.326129 0.18492444E+01 0.13295845E+02 0.970378 0.948190 -1.390379 2.417569 0.999749 2.266383 6.492103 0.467258 1.823172 -0.614353 0.006347 -0.008991 0.005693 0.012391 -0.009895 0.005907 0.003050 0.007128 -0.006330 -0.012825 0.000513 0.012312 0.982873 0.886394 -0.067283 0.081164 1.004124 -0.175945 1.058100 0.000246 65 H 3.921655 14.865677 5.143305 0.134309 1.019658 0.78966711E+01 0.78391474E+02 1.764961 1.711448 -1.281676 2.272255 0.995612 3.782677 11.161162 0.443575 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0.67032600E+02 1.688613 1.637762 -1.339943 2.268443 0.993293 3.669981 10.901903 0.436675 1.450766 -0.673104 0.013023 0.006247 0.025111 0.028969 -0.004723 0.001372 0.004712 0.013117 -0.002036 -0.010256 0.001832 0.008424 1.716309 1.670562 0.068836 0.398175 1.443810 0.198199 2.034554 0.000228 69 H 2.799971 13.528372 2.714799 0.115544 1.112624 0.89846361E+01 0.92297016E+02 1.879116 1.831656 -1.449681 2.187639 0.991262 4.038074 12.197939 0.425795 1.400292 -0.681917 0.020963 -0.018304 -0.014688 0.031468 0.003140 -0.001144 0.000893 0.010394 -0.001609 -0.006054 -0.000395 0.006449 1.897857 1.880283 -0.342361 -0.173898 1.981723 0.271867 1.831565 -0.000363 70 H 1.717843 13.574968 3.853318 0.119890 1.056816 0.80901273E+01 0.79903801E+02 1.747585 1.688482 -0.785777 2.506474 0.998580 3.504724 9.945948 0.469273 1.321505 -0.700984 -0.013586 -0.020060 0.022414 0.033006 0.007367 0.000350 -0.002141 -0.007769 -0.015842 -0.006972 -0.004165 0.011136 1.769119 1.495218 0.146372 -0.182286 1.792502 -0.373078 2.019637 0.000360 71 H 0.315032 14.865677 2.518388 0.113990 0.954194 0.72604731E+01 0.70117546E+02 1.652562 1.614074 -0.958723 2.423880 0.996759 3.572029 10.175514 0.471336 1.345592 -0.694623 -0.024391 0.015604 0.017138 0.033647 -0.001042 -0.007976 -0.005283 0.001822 0.004928 -0.009676 -0.000187 0.009863 1.674014 1.840603 -0.320352 -0.199321 1.530873 0.206880 1.650567 -0.000070 72 H 0.686572 13.554776 1.734409 0.112181 1.168283 0.94117755E+01 0.96300083E+02 1.847741 1.806339 -0.970822 2.412213 0.997011 3.633127 10.408711 0.460461 1.300044 -0.705621 -0.011099 -0.025768 -0.011585 0.030354 0.009556 0.002991 -0.002135 0.005235 0.032196 -0.015741 0.004374 0.011367 1.862332 1.667772 0.234530 0.173282 2.137043 0.299911 1.782180 0.001393 73 H 2.068193 13.442946 0.118179 0.118790 1.006259 0.81661005E+01 0.82295641E+02 1.780191 1.763005 -1.483446 2.162060 0.991692 4.148141 12.603398 0.425814 1.427328 -0.675474 -0.008885 -0.017478 0.004034 0.020018 -0.000683 -0.004497 0.008214 0.001773 0.002382 -0.009209 -0.000477 0.009685 1.783893 1.531978 0.118487 -0.037025 2.203276 0.061604 1.616427 0.000703 74 H 2.126114 14.652889 15.771137 0.142551 0.887742 0.66952879E+01 0.64201680E+02 1.648163 1.606407 -1.290201 2.273197 0.994496 3.773465 11.181623 0.441932 1.445351 -0.673395 -0.007515 0.011526 -0.025108 0.028631 -0.003443 -0.002835 -0.003703 -0.005759 -0.002082 -0.007022 0.001216 0.005806 1.669523 1.502862 -0.106563 0.087692 1.381554 -0.107375 2.124154 0.000194 75 H 0.098889 1.008027 0.975397 0.114021 0.933909 0.70953621E+01 0.68839012E+02 1.683646 1.636979 -1.293532 2.262944 0.993179 3.864464 11.413409 0.445762 1.416260 -0.678728 -0.017562 0.020683 0.022267 0.035101 -0.005745 -0.000787 0.002555 -0.003831 0.012202 -0.008152 0.001549 0.006602 1.717294 1.676909 -0.240048 -0.155711 1.641486 0.365514 1.833488 0.000023 76 H 0.925319 0.997154 16.290461 0.110781 0.950882 0.75679449E+01 0.73873324E+02 1.651265 1.650570 -0.962070 2.421944 0.996820 3.611419 10.354178 0.464810 1.349960 -0.693830 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0.18424198E+01 0.13103040E+02 0.953200 0.931232 -1.479691 2.435467 0.999839 1.904902 5.252788 0.487937 1.765057 -0.625565 -0.022135 -0.007803 -0.000779 0.023483 0.005092 -0.001158 0.005340 0.007378 -0.011369 -0.009436 0.001057 0.008378 0.962388 1.071735 0.174589 -0.013479 0.971892 -0.012784 0.843538 0.000038 127 H 11.254981 11.538723 11.105544 0.474048 0.301118 0.16601056E+01 0.11679786E+02 0.940448 0.915256 -1.461942 2.403083 0.999542 2.208129 6.365796 0.460072 1.892261 -0.605463 0.010268 -0.004701 0.006342 0.012951 0.000904 -0.000709 -0.002769 -0.000360 0.028446 -0.005786 -0.004272 0.010058 0.954683 0.959383 -0.186487 0.034622 1.070542 -0.041709 0.834125 -0.000092 128 H 10.518964 12.557622 10.404789 0.460429 0.326126 0.18492203E+01 0.13295628E+02 0.970373 0.948185 -1.390365 2.417578 0.999749 2.266366 6.492043 0.467258 1.823177 -0.614353 -0.006347 0.008991 -0.005694 0.012391 -0.009895 0.005907 0.003050 0.007128 -0.006327 -0.012824 0.000513 0.012312 0.982867 0.886390 -0.067282 0.081163 1.004118 -0.175943 1.058093 0.000245 129 H 10.205345 0.666323 11.501695 0.134318 1.019612 0.78962177E+01 0.78385807E+02 1.764908 1.711400 -1.281633 2.272284 0.995612 3.782544 11.160667 0.443580 1.390962 -0.684394 0.003319 0.004475 -0.025764 0.026360 -0.002346 0.002862 0.002654 0.024620 0.030985 -0.017998 0.005943 0.012055 1.787976 1.518539 0.007513 0.075916 1.542236 -0.275249 2.303152 0.000494 130 H 9.590820 1.004920 12.909862 0.162755 1.016530 0.79547318E+01 0.78152075E+02 1.710452 1.683778 -0.842984 2.509832 0.999229 3.265115 9.209255 0.466461 1.336520 -0.699755 -0.017208 0.022026 0.016314 0.032363 -0.006196 0.000104 0.007408 0.016032 -0.020609 -0.013926 0.000072 0.013854 1.706711 1.726760 -0.235657 -0.107628 1.730079 0.280881 1.663296 -0.000117 131 H 13.118332 0.045043 11.932800 0.155715 0.949505 0.73758051E+01 0.71324068E+02 1.644192 1.627651 -0.847428 2.502375 0.998827 3.323052 9.391107 0.470257 1.346928 -0.696286 0.023875 0.016241 -0.008899 0.030215 0.005601 -0.008847 0.008449 0.012428 -0.024434 -0.017980 0.003801 0.014179 1.642383 1.873961 0.279269 -0.091208 1.618507 -0.003994 1.434681 0.000323 132 H 11.909061 14.797336 11.315271 0.160396 0.918081 0.69332170E+01 0.67032449E+02 1.688611 1.637761 -1.339949 2.268442 0.993293 3.669963 10.901844 0.436675 1.450767 -0.673104 -0.013019 -0.006249 -0.025114 0.028969 -0.004724 0.001371 0.004713 0.013121 -0.002033 -0.010258 0.001833 0.008425 1.716306 1.670561 0.068836 0.398173 1.443809 0.198198 2.034548 0.000225 133 H 11.327029 2.003628 13.930200 0.115547 1.112639 0.89848007E+01 0.92299220E+02 1.879138 1.831677 -1.449740 2.187612 0.991261 4.038115 12.198136 0.425790 1.400299 -0.681916 -0.020962 0.018306 0.014690 0.031469 0.003140 -0.001145 0.000892 0.010397 -0.001609 -0.006054 -0.000396 0.006450 1.897879 1.880307 -0.342366 -0.173898 1.981748 0.271868 1.831583 -0.000363 134 H 12.409157 1.957032 12.791682 0.119907 1.056786 0.80898468E+01 0.79900395E+02 1.747556 1.688456 -0.785767 2.506486 0.998580 3.504663 9.945758 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0.81660587E+01 0.82295191E+02 1.780192 1.763006 -1.483461 2.162055 0.991691 4.148145 12.603446 0.425812 1.427336 -0.675473 0.008886 0.017478 -0.004033 0.020018 -0.000684 -0.004496 0.008214 0.001775 0.002381 -0.009209 -0.000477 0.009685 1.783894 1.531978 0.118487 -0.037026 2.203279 0.061604 1.616426 0.000696 138 H 12.000887 0.879111 0.873862 0.142550 0.887747 0.66953303E+01 0.64202141E+02 1.648164 1.606408 -1.290187 2.273202 0.994497 3.773460 11.181586 0.441934 1.445344 -0.673397 0.007517 -0.011524 0.025107 0.028630 -0.003443 -0.002834 -0.003703 -0.005758 -0.002083 -0.007022 0.001216 0.005806 1.669524 1.502863 -0.106564 0.087693 1.381555 -0.107376 2.124155 0.000194 139 H 14.028111 14.523973 15.669603 0.114020 0.933929 0.70955548E+01 0.68841339E+02 1.683668 1.636999 -1.293545 2.262933 0.993179 3.864513 11.413587 0.445760 1.416256 -0.678729 0.017561 -0.020683 -0.022266 0.035099 -0.005744 -0.000787 0.002555 -0.003831 0.012201 -0.008151 0.001549 0.006602 1.717317 1.676931 -0.240053 -0.155714 1.641508 0.365523 1.833513 0.000021 140 H 13.201681 14.534846 0.354539 0.110781 0.950881 0.75679099E+01 0.73872778E+02 1.651254 1.650558 -0.962039 2.421958 0.996821 3.611385 10.354012 0.464816 1.349947 -0.693832 -0.013314 -0.019701 0.025477 0.034850 0.000588 -0.006834 -0.008392 -0.000613 -0.003470 -0.010859 -0.000060 0.010919 1.643874 1.645954 0.133465 -0.104914 1.543678 -0.216547 1.741990 0.000230 141 C 2.362034 8.755388 12.438809 0.641860 20.074344 0.23793672E+03 0.48878180E+04 6.918960 5.550531 -0.034609 2.055548 0.999635 21.929187 62.044135 0.614064 0.485556 -1.008092 -0.021316 0.018278 0.016406 0.032521 0.060638 -0.064046 -0.022795 0.098008 -0.035440 -0.073568 -0.045346 0.118914 7.777024 7.860344 -2.386328 3.263778 7.387806 -0.264579 8.082921 -0.000450 142 C 3.051432 7.410317 12.415506 -0.281363 27.430659 0.43967033E+03 0.10442956E+05 8.017405 7.010344 -0.286533 1.901834 0.996443 30.415137 90.043569 0.615215 0.419163 -1.054601 0.065451 -0.004188 0.032458 0.073177 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1.858594 0.997145 29.740430 89.296746 0.599478 0.435932 -1.037693 0.021248 0.061177 0.014105 0.066280 -0.024874 0.038074 -0.024394 -0.004362 -0.043164 -0.044392 -0.014485 0.058877 8.610621 7.366125 -0.503812 2.022663 8.836452 -0.835698 9.629286 -0.000190 146 C 6.020927 6.618185 14.552723 -0.130702 24.045897 0.39411780E+03 0.91449350E+04 7.490931 6.741748 -0.331009 1.897942 0.997670 29.082142 86.214655 0.610381 0.432464 -1.042228 -0.068669 0.019939 0.008909 0.072058 0.006100 -0.015207 0.041608 0.018126 0.116516 -0.051932 -0.008537 0.060469 7.995767 7.701886 0.155441 1.652630 6.392851 0.097081 9.892565 0.000323 147 C 4.709942 6.599547 -0.023303 -0.308992 28.801948 0.48280871E+03 0.11754285E+05 8.299552 7.366270 -0.427644 1.841687 0.996646 31.671204 95.329752 0.596944 0.421455 -1.051800 0.050127 0.050657 -0.054667 0.089819 0.023268 -0.037618 -0.009684 -0.028087 0.080172 -0.052098 -0.001291 0.053389 8.912136 10.576415 1.322502 -1.078583 7.366693 -1.687316 8.793300 -0.000236 148 C 3.216718 6.661675 16.458576 0.625842 22.744505 0.25232014E+03 0.52661511E+04 7.518615 5.765610 -0.140906 2.013707 0.999690 22.494350 64.398920 0.594011 0.494049 -1.002542 -0.045334 0.008244 -0.008163 0.046795 -0.010278 0.008208 0.080058 -0.055423 -0.002740 -0.071498 -0.023554 0.095052 8.579909 8.730781 0.856787 -0.873904 7.444595 -4.364419 9.564350 0.001402 149 C 6.537976 8.196236 16.322087 -0.139134 26.586186 0.41106224E+03 0.96367386E+04 8.030674 6.892091 -0.390609 1.877185 0.997350 29.360376 87.420960 0.602918 0.433337 -1.041949 -0.004597 -0.081199 0.004089 0.081432 0.025698 0.013221 0.022320 -0.012064 -0.056656 -0.029886 -0.016159 0.046046 9.036966 11.883673 0.740568 3.289133 6.662845 -0.322996 8.564379 0.002074 150 C 3.317020 10.248014 0.497685 0.334161 30.885229 0.35241354E+03 0.79437187E+04 8.973033 6.782105 0.092370 2.042463 0.999683 25.897370 75.419150 0.555171 0.489449 -1.011494 -0.006369 0.001841 0.025755 0.026594 0.038072 0.062274 -0.050104 -0.029081 -0.227505 -0.127123 0.047994 0.079129 9.941772 7.127461 -2.389801 -4.065731 8.134038 3.933385 14.563817 -0.000069 151 C 2.362034 14.542612 12.528692 0.641878 20.074436 0.23793721E+03 0.48878430E+04 6.919036 5.550569 -0.034700 2.055515 0.999635 21.929405 62.045361 0.614055 0.485561 -1.008087 -0.021309 -0.018287 -0.016406 0.032522 -0.060642 0.064049 -0.022796 0.098026 -0.035431 -0.073578 -0.045345 0.118923 7.777134 7.860473 2.386409 -3.263841 7.387913 -0.264621 8.083015 -0.000455 152 C 3.051432 0.355683 12.551994 -0.281383 27.431678 0.43968979E+03 0.10443566E+05 8.017638 7.010507 -0.286553 1.901807 0.996444 30.416389 90.048825 0.615205 0.419164 -1.054597 0.065454 0.004187 -0.032456 0.073179 -0.014162 -0.023801 -0.013730 0.118988 -0.065089 -0.058460 -0.018572 0.077031 8.673080 9.939988 1.288460 -2.131926 8.123514 -0.232733 7.955738 -0.001333 153 C 5.303276 15.000806 12.821644 -0.294684 26.921071 0.45294106E+03 0.10829505E+05 7.917549 7.124506 -0.380857 1.874956 0.995054 30.481470 90.295195 0.609593 0.420242 -1.054793 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28.802223 0.48281390E+03 0.11754459E+05 8.299638 7.366335 -0.427646 1.841679 0.996647 31.671644 95.331683 0.596937 0.421458 -1.051797 -0.050130 -0.050664 -0.054679 0.089832 0.023275 0.037622 0.009674 -0.028104 0.080198 -0.052115 -0.001277 0.053392 8.912237 10.576561 1.322508 1.078606 7.366777 1.687354 8.793373 -0.000269 168 C 3.846782 8.870325 8.136076 0.625863 22.745149 0.25232760E+03 0.52663577E+04 7.518770 5.765703 -0.140949 2.013682 0.999690 22.495013 64.401612 0.594004 0.494050 -1.002539 0.045332 -0.008244 -0.008161 0.046793 -0.010281 -0.008197 -0.080063 -0.055448 -0.002729 -0.071494 -0.023571 0.095066 8.580102 8.730962 0.856814 0.873943 7.444778 4.364546 9.564567 0.001368 169 C 0.525524 7.335764 7.999587 -0.139130 26.586182 0.41106134E+03 0.96367103E+04 8.030676 6.892091 -0.390626 1.877182 0.997350 29.360278 87.420581 0.602917 0.433338 -1.041948 0.004614 0.081204 0.004078 0.081437 0.025706 -0.013218 -0.022325 -0.012055 -0.056643 -0.029887 -0.016164 0.046051 9.036972 11.883699 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7.904745 6.873550 -0.439559 1.858591 0.997146 29.741529 89.301138 0.599472 0.435931 -1.037691 0.021238 0.061195 -0.014106 0.066294 -0.024846 -0.038071 0.024389 -0.004335 -0.043148 -0.044385 -0.014467 0.058852 8.610849 7.366256 -0.503893 -2.022754 8.836680 0.835736 9.629612 -0.000217 206 C 13.084427 6.618185 10.414777 -0.130693 24.046621 0.39413239E+03 0.91453806E+04 7.491148 6.741920 -0.331043 1.897918 0.997671 29.082961 86.218277 0.610366 0.432470 -1.042222 -0.068681 0.019954 -0.008911 0.072074 0.006100 0.015221 -0.041596 0.018115 0.116503 -0.051922 -0.008540 0.060461 7.996024 7.702089 0.155404 -1.652743 6.392994 -0.097070 9.892988 0.000302 207 C 11.773442 6.599547 8.345803 -0.308980 28.802654 0.48282190E+03 0.11754714E+05 8.299741 7.366411 -0.427657 1.841669 0.996647 31.672119 95.333661 0.596932 0.421460 -1.051794 0.050128 0.050668 0.054680 0.089833 0.023275 0.037625 0.009670 -0.028118 0.080202 -0.052123 -0.001269 0.053392 8.912362 10.576717 1.322534 1.078643 7.366833 1.687390 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-0.130700 24.046611 0.39413221E+03 0.91453757E+04 7.491108 6.741886 -0.331026 1.897923 0.997670 29.083068 86.218600 0.610372 0.432466 -1.042224 -0.068673 -0.019940 0.008905 0.072062 -0.006104 -0.015209 -0.041604 0.018133 0.116508 -0.051934 -0.008530 0.060464 7.995970 7.702066 -0.155434 1.652686 6.393005 -0.097059 9.892839 0.000307 217 C 11.773442 1.166453 -0.023303 -0.308983 28.802366 0.48281620E+03 0.11754524E+05 8.299633 7.366323 -0.427618 1.841686 0.996647 31.671764 95.331948 0.596942 0.421455 -1.051799 0.050121 -0.050654 -0.054668 0.089814 -0.023274 -0.037617 0.009683 -0.028094 0.080189 -0.052105 -0.001287 0.053392 8.912237 10.576545 -1.322517 -1.078614 7.366766 1.687351 8.793401 -0.000256 218 C 10.280218 1.104325 16.458576 0.625846 22.745873 0.25233725E+03 0.52666038E+04 7.518887 5.765785 -0.140967 2.013667 0.999690 22.495415 64.402809 0.594005 0.494045 -1.002542 -0.045326 -0.008235 -0.008164 0.046786 0.010273 0.008208 -0.080056 -0.055428 -0.002746 -0.071494 -0.023557 0.095051 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0.077297 -0.029814 -0.017601 0.022933 0.003959 0.033772 -0.036164 -0.010947 0.047111 8.534061 7.913536 -1.336393 -0.130592 9.708688 1.025887 7.979958 -0.000003 301 O 9.637439 9.500924 11.506689 -0.629053 40.279122 0.70847560E+03 0.18303492E+05 9.433054 8.358332 -0.107510 1.983134 0.996982 29.951620 82.433972 0.641138 0.369782 -1.127156 0.011027 -0.069999 -0.032562 0.077986 0.057986 0.007686 -0.021303 0.047120 0.137817 -0.089137 0.037213 0.051924 10.239599 9.169886 -1.309969 -3.541146 9.679635 -1.127679 11.869275 0.030893 302 O 8.712121 9.114178 13.467469 -0.571795 36.910405 0.56811052E+03 0.13762546E+05 8.694553 7.318951 0.624268 2.271991 0.992765 26.975032 69.776338 0.715063 0.353587 -1.150314 -0.012307 -0.028965 0.008967 0.032724 0.026838 0.001608 0.068823 0.120400 0.067566 -0.111128 0.041358 0.069770 9.776161 11.118011 -1.586432 -4.871124 6.848084 1.075394 11.362389 0.003762 303 O 12.506633 9.937374 11.083905 -0.525115 34.252976 0.59310861E+03 0.14606105E+05 8.361897 7.604684 0.078137 2.093325 0.993873 27.238253 72.364311 0.680215 0.365645 -1.134271 0.013425 -0.000097 -0.003916 0.013985 -0.029461 0.020309 0.017036 0.045150 0.101572 -0.060387 0.015874 0.044513 8.858566 8.410644 0.348162 2.822201 7.412493 0.441209 10.752560 0.032211 304 O 13.703190 10.224716 12.921513 -0.630542 42.305254 0.62148339E+03 0.15489135E+05 9.697955 7.775357 0.183738 2.102209 0.994424 28.561968 76.407463 0.673699 0.364790 -1.134612 -0.057119 -0.026249 0.010024 0.063656 -0.025426 -0.001139 0.054202 0.029003 -0.015668 -0.066751 0.011592 0.055160 11.159384 14.167860 5.165722 3.838465 10.802179 3.317196 8.508112 0.001817 305 O 9.798487 7.371487 9.421070 -0.507328 33.486277 0.51197115E+03 0.12199761E+05 8.296611 7.083031 0.354417 2.173996 0.997296 27.204956 71.999024 0.699481 0.367472 -1.128490 0.004050 0.000128 -0.022157 0.022525 -0.002504 -0.004294 0.028969 -0.121299 0.115167 -0.080018 0.010934 0.069084 9.161280 6.930017 -0.694561 -1.225850 8.970917 4.963443 11.582907 0.027687 306 O 9.626138 5.993799 7.686661 -0.565411 33.927536 0.47797588E+03 0.11116659E+05 8.198692 6.670403 1.036652 2.389585 0.998433 27.029122 69.053962 0.754412 0.349084 -1.151196 -0.007337 0.019377 0.014552 0.025319 0.032453 0.053647 0.012295 -0.135204 0.167488 -0.117385 0.033087 0.084298 9.301325 7.984476 2.705119 3.440742 8.700672 4.505154 11.218827 0.002909 307 O 7.786802 11.457956 14.865649 -0.896127 29.255123 0.54932216E+03 0.13326820E+05 7.492755 7.207091 -0.064915 2.035691 0.991120 29.054795 77.674269 0.712004 0.354588 -1.138216 -0.046348 -0.077093 -0.032541 0.095658 -0.040843 0.028099 0.004953 0.051764 -0.084102 -0.051271 -0.016436 0.067707 7.635803 8.648183 -1.116545 1.052115 7.147505 -0.644186 7.111721 0.000269 308 O 10.695552 11.142657 13.841982 -0.924316 33.692654 0.67979583E+03 0.17411315E+05 8.364630 8.163286 -0.362442 1.920179 0.991722 30.400296 83.766850 0.650534 0.367606 -1.126923 0.043683 -0.042592 -0.047488 0.077314 0.029815 -0.017599 -0.022928 0.003959 0.033742 -0.036160 -0.010947 0.047107 8.534015 7.913453 1.336369 -0.130598 9.708643 -1.025928 7.979949 0.000003 309 O 9.637439 13.797076 13.460811 -0.629036 40.278707 0.70846683E+03 0.18303213E+05 9.432973 8.358254 -0.107389 1.983168 0.996982 29.951580 82.433802 0.641144 0.369780 -1.127158 0.011052 0.070018 0.032581 0.078014 -0.057974 -0.007651 -0.021296 0.047137 0.137833 -0.089124 0.037187 0.051937 10.239510 9.169844 1.309908 3.541155 9.679521 -1.127690 11.869164 0.030857 310 O 8.712121 14.183822 11.500030 -0.571788 36.910905 0.56812115E+03 0.13762864E+05 8.694605 7.318998 0.624349 2.272009 0.992765 26.975338 69.777217 0.715064 0.353585 -1.150316 -0.012309 0.028964 -0.008955 0.032720 -0.026832 -0.001607 0.068815 0.120379 0.067573 -0.111113 0.041353 0.069760 9.776216 11.118116 1.586417 4.871161 6.848115 1.075396 11.362417 0.003763 311 O 12.506633 13.360626 13.883594 -0.525008 34.249641 0.59303731E+03 0.14603920E+05 8.361403 7.604263 0.078251 2.093380 0.993874 27.236692 72.359259 0.680229 0.365648 -1.134267 0.013401 0.000133 0.003907 0.013960 0.029392 -0.020352 0.017060 0.045148 0.101500 -0.060343 0.015810 0.044533 8.858013 8.410092 -0.348061 -2.821954 7.412064 0.441125 10.751883 0.032064 312 O 13.703190 13.073284 12.045986 -0.630490 42.302921 0.62144525E+03 0.15487937E+05 9.697597 7.775117 0.183779 2.102235 0.994423 28.561168 76.404567 0.673710 0.364789 -1.134613 -0.057116 0.026252 -0.010037 0.063656 0.025424 0.001131 0.054169 0.028978 -0.015582 -0.066712 0.011580 0.055132 11.158924 14.167234 -5.165401 -3.838283 10.801747 3.317049 8.507791 0.001780 313 O 9.798487 0.394513 15.546430 -0.507182 33.481313 0.51187823E+03 0.12196994E+05 8.295845 7.082424 0.354581 2.174080 0.997297 27.202547 71.991024 0.699506 0.367476 -1.128487 0.004092 -0.000111 0.022168 0.022543 0.002409 0.004253 0.029021 -0.121189 0.114960 -0.079924 0.010837 0.069086 9.160388 6.929419 0.694552 1.225789 8.970032 4.962844 11.581713 0.027472 314 O 9.626138 1.772201 0.635839 -0.565356 33.924656 0.47792956E+03 0.11115309E+05 8.198248 6.670090 1.036726 2.389628 0.998433 27.027972 69.050110 0.754428 0.349085 -1.151195 -0.007316 -0.019354 -0.014554 0.025297 -0.032441 -0.053601 0.012315 -0.135162 0.167555 -0.117345 0.033051 0.084294 9.300774 7.984075 -2.704938 -3.440507 8.700161 4.504797 11.218086 0.002845 315 O 7.786802 11.840044 10.101850 -0.896129 29.255344 0.54932958E+03 0.13327050E+05 7.492803 7.207148 -0.064939 2.035681 0.991120 29.054884 77.674745 0.712000 0.354589 -1.138215 -0.046344 0.077087 0.032547 0.095653 0.040846 -0.028101 0.004947 0.051754 -0.084127 -0.051270 -0.016442 0.067712 7.635841 8.648240 1.116493 -1.052106 7.147534 -0.644150 7.111751 0.000252 316 O 10.695552 12.155343 11.125518 -0.924321 33.692529 0.67979473E+03 0.17411274E+05 8.364609 8.163285 -0.362445 1.920180 0.991722 30.400200 83.766481 0.650534 0.367607 -1.126923 0.043676 0.042583 0.047492 0.077307 -0.029815 0.017599 -0.022934 0.003962 0.033761 -0.036164 -0.010947 0.047111 8.533977 7.913461 -1.336386 0.130592 9.708588 -1.025856 7.979882 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.000908 The total net atomic charge of the unit cell is 0.000005 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= 21572 The rms potential error without charges in kcal/mol is= 11.75215 The rms potential error with partial charges in kcal/mol is= 2.56071 The RRMSE value at monopole order= 0.21789 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.57485 The RRMSE value at monopole order with cloud penetration is= 0.21910 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.97282 The RRMSE value at dipole order= 0.08278 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.97521 The RRMSE value at dipole order with cloud penetration= 0.08298 ****************************************************** 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.