159 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.403000 0.000000 0.000000 }, { 0.000000 15.729000 0.000000 }, { 0.000000 -7.864500 13.621714 }] Zn 10.335792 -4.551737 7.883839 0.637291 Zn 6.201500 9.103473 0.000000 0.637273 Zn 2.067208 3.312763 5.737875 0.637290 H 10.464411 9.971400 5.005980 0.103005 H 0.288990 -2.874475 6.436260 0.099536 H 2.734862 -1.053057 3.420412 0.151298 H 2.031611 13.633897 2.484601 0.149124 H 2.884938 13.141579 3.705106 0.138326 H 2.285873 0.497823 4.458387 0.099750 H 11.589363 2.466307 5.849164 0.097339 H 8.706906 1.712888 4.792119 0.137817 H 9.515582 2.447432 5.917273 0.145704 H 8.260398 1.583910 6.290508 0.145499 H 6.330119 7.214106 2.483238 0.103020 H 8.557698 -0.853298 12.892952 0.099508 H 11.003570 -4.375808 12.823482 0.151298 H 10.300319 3.199279 0.572112 0.149128 H 11.153646 4.502426 0.388219 0.138251 H 10.554581 -4.252335 10.961393 0.099837 H 7.455071 -4.032129 8.561247 0.097409 H 4.572614 -4.570847 9.742250 0.137782 H 5.381290 -3.963708 8.543539 0.145778 H 4.126106 -3.208716 9.104754 0.145555 H 2.195703 6.407995 6.132496 0.103117 H 4.423282 3.727773 7.914216 0.099435 H 6.869153 5.428864 10.999534 0.151378 H 6.165903 6.760324 10.565001 0.149195 H 7.019230 5.949494 9.528389 0.138367 H 6.420165 3.754512 11.823648 0.099770 H 3.320655 1.565822 12.833017 0.097352 H 0.438198 2.857959 12.709059 0.137760 H 1.246874 1.516276 12.782616 0.145705 H -0.008310 1.624806 11.848167 0.145430 H 1.938589 2.106900 8.615734 0.103005 H 12.114010 4.990025 7.185454 0.099537 H 9.668138 6.811443 10.201302 0.151296 H 10.371389 5.769397 11.137113 0.149122 H 9.518062 5.277079 9.916608 0.138326 H 10.117127 8.362323 9.163327 0.099751 H 0.813637 10.330807 7.772550 0.097338 H 3.696094 9.577388 8.829595 0.137818 H 2.887418 10.311932 7.704441 0.145704 H 4.142602 9.448410 7.331206 0.145499 H 6.072881 -0.650394 11.138476 0.103019 H 3.845302 7.011202 0.728762 0.099508 H 1.399430 3.488692 0.798232 0.151300 H 2.102681 -4.665221 13.049602 0.149128 H 1.249354 -3.362074 13.233495 0.138251 H 1.848419 3.612165 2.660321 0.099838 H 4.947929 3.832371 5.060467 0.097409 H 7.830386 3.293653 3.879464 0.137783 H 7.021710 3.900792 5.078175 0.145778 H 8.276894 4.655784 4.516960 0.145556 H 10.207297 -1.456505 7.489218 0.103117 H 7.979718 11.592273 5.707498 0.099435 H 5.533847 13.293364 2.622180 0.151377 H 6.237097 -1.104176 3.056713 0.149193 H 5.383770 -1.915006 4.093325 0.138368 H 5.982835 11.619012 1.798066 0.099769 H 9.082345 9.430322 0.788697 0.097352 H 11.964802 10.722459 0.912655 0.137760 H 11.156126 9.380776 0.839098 0.145705 H 0.008310 9.489306 1.773547 0.145429 C 11.420682 11.061419 3.600219 0.281612 C 11.037430 10.694147 4.887471 -0.118061 C 12.338504 12.381082 5.717033 -0.141948 C 0.295191 12.731839 4.428419 0.293031 C 2.289594 -1.903209 3.389082 -0.346164 C 0.621390 -0.655113 4.703578 0.290358 C 1.401539 0.514338 4.745805 -0.197868 C 11.980058 1.672779 5.559021 -0.177438 C 11.213552 0.496250 5.504535 0.306129 C 9.016981 1.656264 5.702049 -0.343819 C 7.286390 5.451671 2.242134 0.281643 C 6.903138 6.750100 1.916575 -0.118075 C 8.204212 6.625055 0.040865 -0.141887 C 8.563899 5.333704 0.381408 0.292993 C 10.558302 -3.977864 13.575400 -0.346071 C 8.890098 -3.463526 11.837269 0.290493 C 9.670247 -4.011681 10.803381 -0.197977 C 7.845766 -3.886636 9.393534 -0.177515 C 7.079260 -3.345558 10.439682 0.306301 C 4.882689 -3.754512 9.336323 -0.343944 C 3.151974 7.080409 7.779361 0.281727 C 2.768722 6.149253 6.817668 -0.118274 C 4.069796 4.587363 7.863815 -0.141781 C 4.429483 5.527957 8.811887 0.292913 C 6.423886 5.881073 10.278945 -0.346380 C 4.755682 4.118639 10.702581 0.290341 C 5.535831 3.497343 11.694241 -0.197860 C 3.711350 2.213857 12.290873 -0.177564 C 2.944844 2.849308 11.299212 0.306207 C 0.748273 2.098249 12.205056 -0.343645 C 0.982318 3.196919 10.021495 0.281612 C 1.365570 2.829647 8.734243 -0.118061 C 0.064496 4.516582 7.904681 -0.141949 C 12.107809 4.867339 9.193295 0.293031 C 10.113406 5.961291 10.232632 -0.346166 C 11.781610 7.209387 8.918136 0.290358 C 11.001461 8.378838 8.875909 -0.197868 C 0.422942 9.537279 8.062693 -0.177438 C 1.189448 8.360750 8.117179 0.306129 C 3.386019 9.520764 7.919665 -0.343819 C 5.116610 -2.412829 11.379580 0.281643 C 5.499862 -1.114400 11.705139 -0.118076 C 4.198788 -1.239445 13.580849 -0.141886 C 3.839101 -2.530796 13.240306 0.292992 C 1.844698 3.886636 0.046314 -0.346068 C 3.512902 4.400974 1.784445 0.290492 C 2.732753 3.852819 2.818333 -0.197977 C 4.557234 3.977864 4.228180 -0.177516 C 5.323740 4.518942 3.182032 0.306301 C 7.520311 4.109988 4.285391 -0.343943 C 9.251026 -0.784091 5.842353 0.281727 C 9.634278 -1.715247 6.804046 -0.118272 C 8.333204 -3.277137 5.757899 -0.141781 C 7.973517 -2.336543 4.809827 0.292914 C 5.979114 13.745573 3.342769 -0.346381 C 7.647318 11.983139 2.919133 0.290342 C 6.867169 11.361843 1.927473 -0.197861 C 8.691650 10.078357 1.330841 -0.177562 C 9.458156 10.713808 2.322502 0.306207 C 11.654727 9.962749 1.416658 -0.343646 N 12.270288 12.064929 3.363201 -0.406323 N 11.478976 11.358697 5.951327 -0.187321 N 1.113789 -1.861527 4.226818 -0.107493 N 11.738199 -0.648035 5.080899 -0.427777 N 0.858288 1.657050 5.199408 -0.177266 N 9.872788 0.476589 5.854613 -0.125728 N 8.135996 4.744653 1.491578 -0.406336 N 7.344685 7.339151 0.809130 -0.187306 N 9.382497 -3.273205 13.120435 -0.107566 N 7.603907 -3.140295 11.642479 -0.427944 N 9.126996 -4.190206 9.586962 -0.177264 N 5.738496 -3.032551 10.281670 -0.125758 N 4.001580 6.783918 8.766935 -0.406294 N 3.210268 4.895651 6.861257 -0.187308 N 5.248081 5.134732 9.896175 -0.107445 N 3.469491 3.788330 10.520050 -0.427723 N 4.992580 2.533155 12.457057 -0.177273 N 1.604080 2.555963 11.107146 -0.125752 N 0.132712 4.200429 10.258513 -0.406322 N 0.924023 3.494197 7.670387 -0.187322 N 11.289211 6.002973 9.394896 -0.107492 N 0.664801 7.216465 8.540815 -0.427777 N 11.544712 9.521550 8.422306 -0.177267 N 2.530212 8.341089 7.767101 -0.125728 N 4.267004 -3.119847 12.130136 -0.406335 N 5.058315 -0.525349 12.812584 -0.187302 N 3.020503 4.591295 0.501279 -0.107567 N 4.799093 4.724205 1.979235 -0.427943 N 3.276004 3.674294 4.034752 -0.177264 N 6.664504 4.831949 3.340044 -0.125757 N 8.401420 -1.080582 4.854779 -0.406296 N 9.192732 -2.968849 6.760457 -0.187309 N 7.154919 12.999232 3.725539 -0.107445 N 8.933509 11.652830 3.101664 -0.427725 N 7.410420 10.397655 1.164657 -0.177273 N 10.798920 10.420462 2.514568 -0.125752 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 10.335792 -4.551737 7.883839 0.637291 122.705141 0.21351911E+04 0.69947132E+05 20.057835 14.981245 1.055580 2.141225 0.995396 50.278822 137.478146 0.474332 0.394176 -1.152661 0.000008 0.003270 -0.005616 0.006499 0.285968 0.165096 0.154108 0.031118 -0.387066 -0.222473 -0.217990 0.440463 26.500329 22.279100 -10.808506 -6.240873 25.598196 -5.216828 31.623690 0.062245 2 Zn 6.201500 9.103473 0.000000 0.637273 122.714257 0.21354589E+04 0.69958271E+05 20.059020 14.982386 1.055329 2.141135 0.995394 50.280663 137.486603 0.474303 0.394187 -1.152651 -0.000002 -0.006394 0.000005 0.006394 0.000001 -0.330168 -0.000002 0.298076 0.413636 -0.222441 -0.217977 0.440418 26.501521 22.281230 0.000050 12.481831 34.635669 0.000088 22.587665 0.062261 3 Zn 2.067208 3.312763 5.737875 0.637290 122.704675 0.21351837E+04 0.69946820E+05 20.057777 14.981212 1.055583 2.141226 0.995396 50.278798 137.477978 0.474333 0.394176 -1.152662 -0.000005 0.003266 0.005619 0.006500 -0.285970 0.165098 -0.154113 0.031118 -0.387068 -0.222473 -0.217995 0.440469 26.500235 22.279070 10.808517 -6.240817 25.598190 5.216811 31.623446 0.062247 4 H 10.464411 9.971400 5.005980 0.103005 1.446811 0.11805620E+02 0.12758105E+03 2.118779 2.019318 -1.268199 2.275853 0.994709 3.799755 11.115454 0.437579 1.295246 -0.707677 -0.026122 -0.031396 0.005073 0.041155 0.015996 0.002193 0.000476 -0.008357 0.003941 -0.017302 0.001226 0.016077 2.141310 2.042667 0.511570 -0.030246 2.461988 -0.161217 1.919274 0.003929 5 H 0.288990 -2.874475 6.436260 0.099536 1.449221 0.11754682E+02 0.12656307E+03 2.091983 1.990820 -1.319253 2.243344 0.994212 3.822284 11.066164 0.449910 1.264400 -0.713812 0.012369 0.024159 0.032345 0.042224 0.017491 0.003174 0.005049 -0.010835 0.032830 -0.023788 0.005872 0.017916 2.122374 1.866307 0.225129 0.339850 2.113634 0.284000 2.387181 0.005839 6 H 2.734862 -1.053057 3.420412 0.151298 0.990311 0.69935517E+01 0.65824917E+02 1.603417 1.513245 -0.852601 2.492234 0.999384 3.141132 8.374192 0.529982 1.227869 -0.722424 0.007755 0.021726 0.001696 0.023131 0.007356 -0.008472 0.003544 0.001933 -0.011657 -0.013302 0.002409 0.010893 1.642096 1.623962 0.285937 -0.076217 2.024578 0.094096 1.277749 0.000605 7 H 2.031611 13.633897 2.484601 0.149124 1.104820 0.83645010E+01 0.81767113E+02 1.686971 1.629202 -0.925817 2.452752 0.999188 3.162879 8.402284 0.526534 1.189984 -0.733136 -0.012514 -0.002749 -0.016811 0.021137 -0.005556 -0.000509 -0.000020 0.014416 0.011796 -0.011069 0.003865 0.007204 1.690585 1.490335 0.065762 0.120804 1.403767 0.211486 2.177654 -0.000121 8 H 2.884938 13.141579 3.705106 0.138326 1.107828 0.81393323E+01 0.79390681E+02 1.718957 1.626528 -0.836110 2.487501 0.999534 3.235946 8.717384 0.515181 1.218892 -0.725393 0.004969 -0.015586 0.008430 0.018403 -0.003684 -0.004261 -0.005881 -0.001468 0.007177 -0.009285 0.002095 0.007190 1.765161 2.101368 -0.478969 0.114560 1.797760 -0.158909 1.396355 0.000535 9 H 2.285873 0.497823 4.458387 0.099750 1.334914 0.10037299E+02 0.10379991E+03 1.954219 1.814192 -1.302920 2.242757 0.995041 3.792532 10.731119 0.481665 1.229648 -0.719411 0.037256 0.001342 -0.014852 0.040130 -0.000048 -0.012386 0.006400 0.006541 -0.064038 -0.026360 0.008113 0.018247 2.016828 2.538859 0.057139 -0.388561 1.900688 0.104273 1.610937 0.002078 10 H 11.589363 2.466307 5.849164 0.097339 1.293828 0.97082034E+01 0.10008178E+03 1.943993 1.805241 -1.437366 2.179131 0.993527 3.915235 11.250173 0.471984 1.258818 -0.711502 -0.015635 0.032816 0.014891 0.039282 0.000204 -0.011745 0.004765 -0.005770 -0.055443 -0.023722 0.010094 0.013628 2.016480 1.939541 -0.180187 -0.059581 2.456977 0.424528 1.652921 0.003300 11 H 8.706906 1.712888 4.792119 0.137817 1.136039 0.87624038E+01 0.88021647E+02 1.813310 1.736977 -1.071621 2.377073 0.997120 3.532524 10.010741 0.472219 1.291208 -0.707194 -0.001645 -0.005785 -0.022007 0.022814 -0.008316 -0.002423 0.001475 0.004968 0.025656 -0.012959 0.002974 0.009984 1.848757 1.650270 -0.228539 0.410720 1.747450 -0.266158 2.148550 -0.000144 12 H 9.515582 2.447432 5.917273 0.145704 1.013617 0.73367792E+01 0.70414262E+02 1.676248 1.588289 -0.834795 2.499016 0.999207 3.287709 9.070527 0.494955 1.289392 -0.708310 0.014680 0.014581 0.004519 0.021178 -0.000719 0.005119 -0.000123 -0.002716 -0.022864 -0.009768 0.004118 0.005650 1.718205 1.756405 0.293474 0.154549 2.038157 0.159545 1.360054 0.001257 13 H 8.260398 1.583910 6.290508 0.145499 1.139002 0.86281316E+01 0.85588304E+02 1.775225 1.697378 -0.816994 2.505430 0.999606 3.235222 8.854512 0.493102 1.252194 -0.718889 -0.015752 -0.006404 0.012259 0.020962 -0.003172 -0.003332 -0.005031 0.001849 -0.004780 -0.008097 0.003783 0.004314 1.799102 2.089103 -0.075376 -0.460856 1.554165 -0.026959 1.754038 0.001062 14 H 6.330119 7.214106 2.483238 0.103020 1.446634 0.11803770E+02 0.12755593E+03 2.118602 2.019158 -1.268066 2.275941 0.994713 3.799510 11.114481 0.437598 1.295243 -0.707678 -0.026141 0.020100 0.024639 0.041163 -0.006095 -0.014944 0.000716 -0.006293 0.010156 -0.017297 0.001227 0.016070 2.141131 2.042515 -0.281934 -0.427863 2.194371 0.315565 2.186507 0.003928 15 H 8.557698 -0.853298 12.892952 0.099508 1.449603 0.11758620E+02 0.12661733E+03 2.092444 1.991228 -1.319770 2.243116 0.994208 3.822770 11.068449 0.449834 1.264495 -0.713791 0.012361 0.015927 -0.037109 0.042232 -0.005982 -0.016749 -0.007286 -0.014693 0.021152 -0.023786 0.005865 0.017920 2.122850 1.866692 0.181818 -0.365035 2.073302 -0.260540 2.428557 0.005841 16 H 11.003570 -4.375808 12.823482 0.151298 0.990407 0.69944471E+01 0.65836180E+02 1.603592 1.513397 -0.852334 2.492328 0.999383 3.141386 8.375352 0.529921 1.227958 -0.722403 0.007753 -0.009403 -0.019663 0.023134 -0.011016 -0.002131 0.000343 0.008682 0.008512 -0.013312 0.002414 0.010898 1.642282 1.624151 -0.209004 -0.209570 1.383087 0.276378 1.919609 0.000605 17 H 10.300319 3.199279 0.572112 0.149128 1.105165 0.83681745E+01 0.81815808E+02 1.687712 1.629879 -0.927166 2.452233 0.999179 3.163246 8.405192 0.526246 1.190450 -0.733030 -0.012508 -0.013187 0.010801 0.021142 0.002348 0.005072 -0.005645 0.004577 -0.017804 -0.011071 0.003852 0.007219 1.691338 1.490949 0.071768 -0.117417 1.801861 -0.441162 1.781204 -0.000122 18 H 11.153646 4.502426 0.388219 0.138251 1.107900 0.81399133E+01 0.79397468E+02 1.719017 1.626574 -0.836333 2.487415 0.999533 3.236065 8.717659 0.515181 1.218875 -0.725398 0.004975 0.015125 0.009285 0.018432 -0.001849 0.005330 0.001710 -0.008709 -0.014503 -0.009293 0.002102 0.007191 1.765228 2.101463 0.338739 0.357534 1.634402 0.253285 1.559818 0.000535 19 H 10.554581 -4.252335 10.961393 0.099837 1.334694 0.10035352E+02 0.10377482E+03 1.954006 1.814016 -1.302919 2.242781 0.995040 3.792191 10.729924 0.481688 1.229648 -0.719411 0.037251 -0.013493 0.006252 0.040110 -0.010700 0.006246 0.009246 0.033613 0.017281 -0.026348 0.008109 0.018239 2.016597 2.538506 -0.364994 0.144790 1.592917 0.073315 1.918369 0.002078 20 H 7.455071 -4.032129 8.561247 0.097409 1.293735 0.97074450E+01 0.10007305E+03 1.943983 1.805234 -1.437552 2.179072 0.993525 3.915131 11.250207 0.471955 1.258906 -0.711482 -0.015637 -0.003502 -0.035819 0.039241 -0.010273 0.005699 0.010867 0.021336 0.025806 -0.023729 0.010096 0.013633 2.016468 1.939538 0.038492 0.185839 1.486271 0.135900 2.623595 0.003300 21 H 4.572614 -4.570847 9.742250 0.137782 1.136017 0.87620975E+01 0.88016692E+02 1.813186 1.736865 -1.070792 2.377410 0.997131 3.532495 10.010140 0.472274 1.291086 -0.707220 -0.001613 -0.016170 0.016029 0.022825 0.002067 0.008397 -0.007372 -0.005245 -0.004930 -0.012948 0.002969 0.009980 1.848627 1.650157 0.469910 -0.007442 2.278604 -0.040601 1.617119 -0.000143 22 H 5.381290 -3.963708 8.543539 0.145778 1.013455 0.73353847E+01 0.70398192E+02 1.676141 1.588195 -0.835185 2.498858 0.999203 3.287429 9.069859 0.494939 1.289484 -0.708290 0.014647 -0.003359 -0.014866 0.021138 0.004793 -0.001920 0.005600 0.006778 0.005600 -0.009765 0.004104 0.005661 1.718093 1.756298 -0.012898 -0.331406 1.391330 0.213836 2.006650 0.001257 23 H 4.126106 -3.208716 9.104754 0.145555 1.138992 0.86281352E+01 0.85589392E+02 1.775314 1.697458 -0.817315 2.505338 0.999603 3.235162 8.854755 0.493050 1.252311 -0.718864 -0.015736 0.013792 -0.000574 0.020933 -0.001299 0.004422 0.003153 -0.001434 -0.014525 -0.008100 0.003776 0.004324 1.799195 2.089220 -0.361448 0.295727 1.727498 -0.073065 1.580866 0.001064 24 H 2.195703 6.407995 6.132496 0.103117 1.446515 0.11802665E+02 0.12754132E+03 2.118488 2.019060 -1.267825 2.276032 0.994714 3.799374 11.114054 0.437608 1.295239 -0.707677 -0.026094 0.011322 -0.029671 0.041103 -0.009881 0.012770 -0.001184 -0.007069 0.007671 -0.017296 0.001222 0.016074 2.141012 2.042394 -0.229547 0.458049 1.915089 -0.154363 2.465552 0.003927 25 H 4.423282 3.727773 7.914216 0.099435 1.449787 0.11760308E+02 0.12663832E+03 2.092488 1.991266 -1.319615 2.243138 0.994202 3.823019 11.068797 0.449871 1.264361 -0.713820 0.012364 -0.040123 0.004746 0.042252 -0.011500 0.013554 0.002238 -0.023482 -0.005000 -0.023794 0.005872 0.017922 2.122894 1.866721 -0.407056 0.025059 2.565460 -0.023560 1.936501 0.005841 26 H 6.869153 5.428864 10.999534 0.151378 0.990215 0.69928815E+01 0.65818700E+02 1.603497 1.513319 -0.852801 2.492183 0.999381 3.141018 8.374587 0.529879 1.228106 -0.722371 0.007737 -0.012322 0.017947 0.023104 0.003655 0.010600 -0.003871 0.002510 -0.009958 -0.013295 0.002409 0.010886 1.642180 1.624052 -0.076962 0.285754 1.546023 -0.370454 1.756465 0.000605 27 H 6.165903 6.760324 10.565001 0.149195 1.104700 0.83636200E+01 0.81758589E+02 1.687074 1.629300 -0.926275 2.452635 0.999186 3.162660 8.402459 0.526414 1.190253 -0.733074 -0.012491 0.015924 0.006018 0.021114 0.003207 -0.004553 0.005679 0.004641 -0.017614 -0.011057 0.003849 0.007208 1.690689 1.490425 -0.137498 -0.003446 2.167472 0.229376 1.414169 -0.000121 28 H 7.019230 5.949494 9.528389 0.138367 1.107772 0.81389234E+01 0.79386450E+02 1.718973 1.626545 -0.836568 2.487328 0.999532 3.235878 8.717458 0.515146 1.218980 -0.725373 0.004969 0.000492 -0.017699 0.018390 0.005546 -0.001062 0.004184 0.001482 0.016049 -0.009303 0.002102 0.007201 1.765177 2.101389 0.140275 -0.472074 1.359105 -0.094360 1.835038 0.000535 29 H 6.420165 3.754512 11.823648 0.099770 1.334887 0.10037083E+02 0.10379780E+03 1.954257 1.814222 -1.303162 2.242673 0.995041 3.792464 10.731166 0.481638 1.229716 -0.719396 0.037214 0.012187 0.008578 0.040087 0.010760 0.006151 -0.015655 0.022586 -0.016012 -0.026377 0.008109 0.018268 2.016871 2.538929 0.307949 0.243776 1.773709 -0.177606 1.737974 0.002077 30 H 3.320655 1.565822 12.833017 0.097352 1.293861 0.97084627E+01 0.10008413E+03 1.943922 1.805183 -1.437419 2.179084 0.993535 3.915316 11.250025 0.472028 1.258703 -0.711525 -0.015638 -0.029300 0.020984 0.039286 0.010068 0.006055 -0.015640 0.013032 0.001074 -0.023721 0.010090 0.013631 2.016405 1.939494 0.141681 -0.126250 2.221484 -0.560390 1.888235 0.003300 31 H 0.438198 2.857959 12.709059 0.137760 1.136343 0.87651889E+01 0.88055789E+02 1.813549 1.737180 -1.071714 2.376987 0.997120 3.533009 10.012157 0.472226 1.291099 -0.707216 -0.001643 0.021967 0.005990 0.022828 0.006256 -0.005999 0.005895 -0.007798 -0.012627 -0.012967 0.002982 0.009985 1.849014 1.650451 -0.241484 -0.403387 1.818031 0.306852 2.078559 -0.000143 32 H 1.246874 1.516276 12.782616 0.145705 1.013579 0.73366440E+01 0.70415529E+02 1.676526 1.588529 -0.836329 2.498415 0.999199 3.287830 9.072242 0.494778 1.289806 -0.708224 0.014669 -0.011172 0.010349 0.021145 -0.004078 -0.003164 -0.005485 0.006994 0.006205 -0.009771 0.004138 0.005633 1.718501 1.756717 -0.280676 0.176947 1.668020 -0.373514 1.730768 0.001257 33 H -0.008310 1.624806 11.848167 0.145430 1.139364 0.86316367E+01 0.85633047E+02 1.775731 1.697825 -0.817275 2.505294 0.999603 3.235755 8.856919 0.492985 1.252345 -0.718857 -0.015773 -0.007419 -0.011671 0.020977 0.004482 -0.001075 0.001885 0.007302 0.011608 -0.008107 0.003792 0.004314 1.799627 2.089776 0.437026 0.165238 1.681184 0.100079 1.627922 0.001063 34 H 1.938589 2.106900 8.615734 0.103005 1.446846 0.11806007E+02 0.12758663E+03 2.118838 2.019371 -1.268198 2.275853 0.994709 3.799825 11.115825 0.437566 1.295270 -0.707672 0.026122 -0.031395 -0.005073 0.041155 -0.015997 0.002193 -0.000476 -0.008350 0.003944 -0.017302 0.001227 0.016076 2.141371 2.042724 -0.511595 -0.030247 2.462066 0.161225 1.919325 0.003929 35 H 12.114010 4.990025 7.185454 0.099537 1.449175 0.11754177E+02 0.12655578E+03 2.091905 1.990751 -1.319254 2.243343 0.994212 3.822196 11.065689 0.449928 1.264366 -0.713819 -0.012370 0.024160 -0.032346 0.042225 -0.017492 0.003175 -0.005050 -0.010837 0.032834 -0.023790 0.005872 0.017918 2.122292 1.866242 -0.225114 0.339827 2.113554 -0.283982 2.387081 0.005839 36 H 9.668138 6.811443 10.201302 0.151296 0.990366 0.69940978E+01 0.65832207E+02 1.603569 1.513378 -0.852613 2.492228 0.999384 3.141279 8.375080 0.529913 1.227989 -0.722397 -0.007755 0.021726 -0.001697 0.023131 -0.007357 -0.008472 -0.003546 0.001935 -0.011665 -0.013305 0.002411 0.010894 1.642258 1.624124 -0.285983 -0.076226 2.024795 -0.094118 1.277855 0.000605 37 H 10.371389 5.769397 11.137113 0.149122 1.104948 0.83658347E+01 0.81784503E+02 1.687206 1.629417 -0.925830 2.452745 0.999187 3.163069 8.403379 0.526451 1.190108 -0.733107 0.012513 -0.002750 0.016810 0.021136 0.005557 -0.000509 0.000016 0.014420 0.011788 -0.011070 0.003862 0.007208 1.690824 1.490528 -0.065777 0.120821 1.403944 -0.211539 2.177999 -0.000121 38 H 9.518062 5.277079 9.916608 0.138326 1.107812 0.81391670E+01 0.79388548E+02 1.718931 1.626503 -0.836106 2.487503 0.999534 3.235916 8.717232 0.515190 1.218881 -0.725396 -0.004969 -0.015587 -0.008430 0.018404 0.003684 -0.004261 0.005880 -0.001469 0.007176 -0.009285 0.002095 0.007190 1.765133 2.101323 0.478958 0.114565 1.797737 0.158912 1.396339 0.000535 39 H 10.117127 8.362323 9.163327 0.099751 1.334928 0.10037472E+02 0.10380268E+03 1.954277 1.814241 -1.302907 2.242765 0.995041 3.792589 10.731511 0.481643 1.229694 -0.719401 -0.037256 0.001342 0.014852 0.040130 0.000048 -0.012387 -0.006400 0.006540 -0.064042 -0.026361 0.008114 0.018247 2.016890 2.538939 -0.057138 -0.388579 1.900750 -0.104283 1.610980 0.002078 40 H 0.813637 10.330807 7.772550 0.097338 1.293827 0.97081951E+01 0.10008176E+03 1.943999 1.805247 -1.437371 2.179129 0.993527 3.915242 11.250231 0.471980 1.258827 -0.711500 0.015635 0.032815 -0.014891 0.039281 -0.000204 -0.011746 -0.004765 -0.005769 -0.055444 -0.023723 0.010094 0.013628 2.016487 1.939549 0.180188 -0.059582 2.456985 -0.424530 1.652926 0.003300 41 H 3.696094 9.577388 8.829595 0.137818 1.136046 0.87624715E+01 0.88022499E+02 1.813318 1.736984 -1.071622 2.377072 0.997120 3.532528 10.010763 0.472218 1.291208 -0.707194 0.001645 -0.005785 0.022007 0.022814 0.008316 -0.002423 -0.001474 0.004968 0.025655 -0.012959 0.002975 0.009984 1.848765 1.650277 0.228543 0.410723 1.747460 0.266162 2.148559 -0.000143 42 H 2.887418 10.311932 7.704441 0.145704 1.013608 0.73367106E+01 0.70413491E+02 1.676245 1.588287 -0.834789 2.499019 0.999207 3.287700 9.070517 0.494953 1.289400 -0.708308 -0.014680 0.014581 -0.004519 0.021178 0.000719 0.005120 0.000123 -0.002716 -0.022863 -0.009768 0.004118 0.005650 1.718202 1.756403 -0.293473 0.154548 2.038152 -0.159544 1.360051 0.001257 43 H 4.142602 9.448410 7.331206 0.145499 1.139004 0.86281685E+01 0.85588862E+02 1.775237 1.697389 -0.816992 2.505431 0.999606 3.235234 8.854589 0.493097 1.252204 -0.718887 0.015752 -0.006404 -0.012259 0.020962 0.003173 -0.003332 0.005030 0.001848 -0.004779 -0.008096 0.003782 0.004313 1.799114 2.089119 0.075378 -0.460860 1.554175 0.026959 1.754049 0.001062 44 H 6.072881 -0.650394 11.138476 0.103019 1.446655 0.11804005E+02 0.12755924E+03 2.118633 2.019187 -1.268070 2.275939 0.994712 3.799533 11.114618 0.437591 1.295254 -0.707676 0.026141 0.020100 -0.024639 0.041163 0.006095 -0.014945 -0.000717 -0.006293 0.010155 -0.017298 0.001228 0.016070 2.141162 2.042543 0.281939 -0.427870 2.194406 -0.315569 2.186538 0.003928 45 H 3.845302 7.011202 0.728762 0.099508 1.449608 0.11758699E+02 0.12661875E+03 2.092478 1.991257 -1.319757 2.243122 0.994208 3.822787 11.068627 0.449822 1.264523 -0.713785 -0.012361 0.015927 0.037109 0.042232 0.005982 -0.016748 0.007285 -0.014693 0.021151 -0.023785 0.005865 0.017920 2.122885 1.866720 -0.181824 -0.365046 2.073334 0.260549 2.428602 0.005840 46 H 1.399430 3.488692 0.798232 0.151300 0.990318 0.69935990E+01 0.65825323E+02 1.603404 1.513232 -0.852301 2.492344 0.999384 3.141177 8.374247 0.529995 1.227840 -0.722430 -0.007753 -0.009405 0.019663 0.023134 0.011014 -0.002131 -0.000344 0.008674 0.008504 -0.013307 0.002411 0.010896 1.642083 1.623952 0.208965 -0.209525 1.382945 -0.276333 1.919351 0.000605 47 H 2.102681 -4.665221 13.049602 0.149128 1.105003 0.83664905E+01 0.81793877E+02 1.687418 1.629610 -0.927156 2.452238 0.999179 3.163007 8.403823 0.526348 1.190298 -0.733065 0.012508 -0.013189 -0.010800 0.021143 -0.002349 0.005072 0.005642 0.004569 -0.017811 -0.011070 0.003854 0.007216 1.691039 1.490708 -0.071759 -0.117390 1.801539 0.441037 1.780871 -0.000122 48 H 1.249354 -3.362074 13.233495 0.138251 1.107928 0.81402099E+01 0.79401349E+02 1.719069 1.626622 -0.836345 2.487409 0.999533 3.236121 8.717959 0.515163 1.218903 -0.725392 -0.004975 0.015125 -0.009285 0.018431 0.001849 0.005330 -0.001709 -0.008709 -0.014507 -0.009293 0.002102 0.007191 1.765283 2.101549 -0.338743 0.357554 1.634436 -0.253290 1.559865 0.000536 49 H 1.848419 3.612165 2.660321 0.099838 1.334656 0.10034947E+02 0.10376894E+03 1.953917 1.813939 -1.302920 2.242780 0.995040 3.792085 10.729318 0.481717 1.229594 -0.719423 -0.037251 -0.013493 -0.006253 0.040110 0.010700 0.006245 -0.009244 0.033610 0.017279 -0.026346 0.008108 0.018238 2.016502 2.538383 0.364971 0.144779 1.592854 -0.073309 1.918270 0.002077 50 H 4.947929 3.832371 5.060467 0.097409 1.293734 0.97074362E+01 0.10007293E+03 1.943981 1.805233 -1.437546 2.179075 0.993525 3.915124 11.250181 0.471955 1.258905 -0.711482 0.015637 -0.003501 0.035819 0.039241 0.010274 0.005700 -0.010867 0.021336 0.025807 -0.023729 0.010096 0.013633 2.016466 1.939534 -0.038493 0.185838 1.486270 -0.135900 2.623592 0.003299 51 H 7.830386 3.293653 3.879464 0.137783 1.136007 0.87619822E+01 0.88014981E+02 1.813150 1.736833 -1.070790 2.377411 0.997131 3.532464 10.009923 0.472288 1.291056 -0.707226 0.001613 -0.016170 -0.016029 0.022826 -0.002066 0.008397 0.007373 -0.005246 -0.004930 -0.012949 0.002968 0.009981 1.848590 1.650129 -0.469897 -0.007444 2.278548 0.040600 1.617091 -0.000144 52 H 7.021710 3.900792 5.078175 0.145778 1.013456 0.73353929E+01 0.70398170E+02 1.676130 1.588186 -0.835184 2.498859 0.999203 3.287419 9.069774 0.494946 1.289468 -0.708294 -0.014647 -0.003359 0.014866 0.021138 -0.004793 -0.001920 -0.005600 0.006778 0.005599 -0.009765 0.004104 0.005661 1.718080 1.756282 0.012895 -0.331400 1.391321 -0.213832 2.006637 0.001257 53 H 8.276894 4.655784 4.516960 0.145556 1.138918 0.86273865E+01 0.85579561E+02 1.775188 1.697345 -0.817297 2.505347 0.999604 3.235032 8.854090 0.493086 1.252254 -0.718876 0.015737 0.013793 0.000574 0.020934 0.001303 0.004422 -0.003152 -0.001435 -0.014533 -0.008102 0.003780 0.004322 1.799065 2.089056 0.361410 0.295689 1.727380 0.073057 1.580758 0.001062 54 H 10.207297 -1.456505 7.489218 0.103117 1.446458 0.11802023E+02 0.12753214E+03 2.118395 2.018977 -1.267820 2.276034 0.994714 3.799277 11.113526 0.437628 1.295202 -0.707685 0.026093 0.011323 0.029672 0.041103 0.009880 0.012769 0.001187 -0.007072 0.007677 -0.017295 0.001220 0.016074 2.140916 2.042307 0.229531 0.458019 1.915007 0.154354 2.465435 0.003927 55 H 7.979718 11.592273 5.707498 0.099435 1.449825 0.11760715E+02 0.12664393E+03 2.092532 1.991305 -1.319623 2.243134 0.994202 3.823087 11.069085 0.449865 1.264367 -0.713818 -0.012364 -0.040122 -0.004745 0.042251 0.011500 0.013554 -0.002239 -0.023479 -0.004998 -0.023793 0.005873 0.017920 2.122939 1.866757 0.407070 0.025060 2.565520 0.023560 1.936541 0.005841 56 H 5.533847 13.293364 2.622180 0.151377 0.990250 0.69931938E+01 0.65822386E+02 1.603534 1.513351 -0.852822 2.492173 0.999381 3.141082 8.374810 0.529874 1.228104 -0.722371 -0.007737 -0.012322 -0.017947 0.023104 -0.003656 0.010600 0.003871 0.002510 -0.009963 -0.013297 0.002410 0.010887 1.642220 1.624091 0.076966 0.285766 1.546061 0.370468 1.756507 0.000605 57 H 6.237097 -1.104176 3.056713 0.149193 1.104740 0.83640251E+01 0.81763792E+02 1.687139 1.629360 -0.926278 2.452634 0.999186 3.162718 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36.509192 0.45359109E+03 0.10838603E+05 9.623876 7.149959 0.038552 1.965562 0.999672 31.058401 91.691086 0.606490 0.422643 -1.054295 0.079016 -0.003621 -0.016628 0.080828 -0.049760 -0.013645 0.030143 -0.002676 -0.014537 -0.050815 -0.015257 0.066072 11.478533 14.586052 3.827595 -1.007757 13.953936 2.131866 5.895611 0.062446 72 C 11.213552 0.496250 5.504535 0.306129 31.617709 0.33011756E+03 0.72686013E+04 8.924939 6.225522 0.093122 2.058077 0.999868 24.691494 69.434527 0.631844 0.440265 -1.046055 -0.020256 -0.049391 -0.013824 0.055144 -0.014402 0.010246 -0.015864 0.045634 0.004604 -0.032733 -0.000453 0.033186 10.977747 15.796720 2.523869 -1.670199 12.251207 1.284807 4.885314 0.029125 73 C 9.016981 1.656264 5.702049 -0.343819 27.277469 0.39563848E+03 0.91651737E+04 7.926678 6.572350 -0.007028 1.969778 0.997932 31.180051 91.576182 0.645788 0.409425 -1.059344 0.061603 -0.088238 0.008053 0.107915 -0.038397 -0.009775 0.001350 -0.022333 -0.119980 -0.042632 -0.017836 0.060468 8.847376 9.020125 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0.53330025E+03 0.13008401E+05 9.242010 7.570025 -0.056358 2.002529 0.998580 28.172719 78.749436 0.623160 0.402953 -1.088368 0.028816 -0.173668 0.029844 0.178554 0.012922 -0.038625 0.021617 0.077947 0.137071 -0.071213 -0.001907 0.073121 10.447660 8.180318 -1.474288 -2.537222 12.643828 -0.857701 10.518834 0.111371 132 N 9.382497 -3.273205 13.120435 -0.107566 40.212356 0.41674869E+03 0.95264548E+04 9.834623 6.564628 -0.170260 2.001115 0.997973 25.313779 67.770004 0.690990 0.387773 -1.102467 0.045105 -0.072957 0.051093 0.099838 -0.108838 0.038198 0.025606 0.105386 0.065614 -0.142663 0.028538 0.114125 12.416875 13.123515 -4.490332 0.279645 8.242731 3.208864 15.884379 0.004721 133 N 7.603907 -3.140295 11.642479 -0.427944 43.961458 0.60435477E+03 0.15163619E+05 10.314046 7.957844 0.195825 2.045813 0.999427 30.617015 85.939930 0.621248 0.392943 -1.098570 0.081279 -0.054700 -0.105538 0.144002 0.029027 0.086416 -0.042304 0.002115 -0.101854 -0.117851 0.035497 0.082354 11.667608 15.116103 -1.631303 4.335998 6.156294 1.908405 13.730427 0.092902 134 N 9.126996 -4.190206 9.586962 -0.177264 39.560862 0.50453799E+03 0.12114382E+05 9.712931 7.243034 0.012325 2.011980 0.999597 28.083286 77.401342 0.654215 0.389923 -1.099435 -0.086273 0.067757 0.121381 0.163608 -0.004239 0.038111 -0.022265 0.063360 0.036065 -0.047946 -0.012824 0.060770 11.743117 13.183598 -2.569591 -1.111204 6.263083 1.988591 15.782671 0.116602 135 N 5.738496 -3.032551 10.281670 -0.125758 39.740755 0.41992173E+03 0.96182198E+04 9.758033 6.577780 -0.167078 1.995867 0.998144 25.579776 68.574298 0.692083 0.386386 -1.103338 -0.064401 -0.101801 -0.005362 0.120581 0.000985 0.040893 0.113027 0.120376 0.086065 -0.149552 0.031028 0.118524 12.279572 15.387421 -1.318666 -0.419636 8.269644 5.197225 13.181650 0.003647 136 N 4.001580 6.783918 8.766935 -0.406294 43.251403 0.58527646E+03 0.14582838E+05 10.243104 7.816710 0.239398 2.059205 0.998480 30.629616 85.968194 0.627924 0.391488 -1.098444 -0.067355 -0.127671 -0.114969 0.184538 -0.065843 -0.031812 -0.140405 0.089447 -0.165692 -0.194968 0.068510 0.126459 12.085110 11.377593 -6.027140 4.724929 15.587340 -3.859171 9.290395 0.088512 137 N 3.210268 4.895651 6.861257 -0.187308 36.023896 0.53330771E+03 0.13008666E+05 9.242235 7.570175 -0.056588 2.002461 0.998585 28.172915 78.750967 0.623140 0.402963 -1.088357 0.028810 0.112789 0.135478 0.178622 -0.039893 0.008209 -0.057367 0.016015 -0.048580 -0.071174 -0.001981 0.073155 10.447996 8.180335 -1.460031 2.545366 11.793489 1.349355 11.370165 0.111370 138 N 5.248081 5.134732 9.896175 -0.107445 40.211592 0.41673401E+03 0.95261344E+04 9.834860 6.564767 -0.170632 2.001012 0.997975 25.313490 67.771585 0.690935 0.387803 -1.102434 0.045219 0.080722 0.037616 0.099879 0.087521 0.075130 -0.049865 0.063472 -0.060357 -0.142690 0.028552 0.114139 12.417165 13.123859 2.487132 3.749121 11.195140 -4.913600 12.932495 0.004724 139 N 3.469491 3.788330 10.520050 -0.427723 43.948170 0.60413799E+03 0.15156689E+05 10.311708 7.956178 0.196238 2.046012 0.999427 30.611922 85.918988 0.621346 0.392920 -1.098596 0.081397 -0.063965 0.100255 0.144111 0.060395 -0.068285 0.042842 0.002941 -0.099545 -0.117900 0.035531 0.082369 11.664840 15.112637 4.569845 -0.755200 10.181820 -4.232611 9.700063 0.092898 140 N 4.992580 2.533155 12.457057 -0.177273 39.558049 0.50450230E+03 0.12113202E+05 9.712154 7.242540 0.012773 2.012117 0.999595 28.082299 77.395329 0.654275 0.389897 -1.099463 -0.086370 0.071195 -0.119355 0.163628 0.035065 -0.015372 -0.010311 0.006896 -0.133640 -0.047934 -0.012764 0.060698 11.742009 13.182903 0.322803 2.780441 11.679251 -5.115530 10.363874 0.116606 141 N 1.604080 2.555963 11.107146 -0.125752 39.737199 0.41987361E+03 0.96168215E+04 9.757392 6.577344 -0.166970 1.995930 0.998141 25.578633 68.569699 0.692117 0.386379 -1.103345 -0.064333 0.046251 0.090813 0.120519 0.034858 -0.021257 -0.101247 0.140884 0.147212 -0.149570 0.031110 0.118460 12.278785 15.385467 0.296051 1.351188 7.452484 -4.725692 13.998403 0.003647 142 N 0.132712 4.200429 10.258513 -0.406322 43.254782 0.58533320E+03 0.14584653E+05 10.243760 7.817194 0.238990 2.059071 0.998477 30.630841 85.973751 0.627890 0.391498 -1.098433 0.067416 -0.035705 -0.168028 0.184535 -0.005396 0.072879 -0.086709 -0.003616 -0.444676 -0.194935 0.068476 0.126459 12.085902 11.378305 -7.105948 2.857386 14.207667 -4.656610 10.671735 0.088497 143 N 0.924023 3.494197 7.670387 -0.187322 36.023034 0.53329549E+03 0.13008247E+05 9.241939 7.569972 -0.056218 2.002573 0.998582 28.172609 78.748826 0.623165 0.402951 -1.088370 -0.028818 0.060976 0.165349 0.178575 -0.027012 0.030447 -0.035711 -0.021324 -0.161002 -0.071173 -0.001917 0.073090 10.447624 8.180147 -2.934223 -0.008258 10.307109 0.491281 12.855615 0.111353 144 N 11.289211 6.002973 9.394896 -0.107492 40.209951 0.41672179E+03 0.95256893E+04 9.834274 6.564428 -0.170490 2.001066 0.997972 25.312982 67.767407 0.690998 0.387774 -1.102465 -0.045193 -0.007791 0.088757 0.099905 -0.021285 -0.113371 -0.024255 0.019043 -0.193381 -0.142698 0.028580 0.114118 12.416403 13.122937 -2.003209 -4.028162 16.752510 -1.704418 7.373762 0.004724 145 N 0.664801 7.216465 8.540815 -0.427777 43.952446 0.60420909E+03 0.15158998E+05 10.312584 7.956828 0.195981 2.045909 0.999426 30.613406 85.926100 0.621296 0.392938 -1.098578 -0.081403 0.118776 -0.005291 0.144091 0.089340 -0.018146 0.000508 0.076306 0.120369 -0.117900 0.035520 0.082380 11.665843 15.113855 2.938864 -3.580244 13.487366 -2.325076 6.396308 0.092893 146 N 11.544712 9.521550 8.422306 -0.177267 39.558956 0.50451550E+03 0.12113650E+05 9.712493 7.242779 0.012512 2.012037 0.999597 28.082483 77.397326 0.654242 0.389913 -1.099448 0.086318 -0.138935 0.001972 0.163578 0.030877 -0.022751 -0.032658 0.045470 -0.017915 -0.047975 -0.012822 0.060797 11.742468 13.183240 -2.246788 -1.669818 15.123682 -3.127452 6.920482 0.116597 147 N 2.530212 8.341089 7.767101 -0.125728 39.736481 0.41986634E+03 0.96165828E+04 9.757122 6.577172 -0.166780 1.995982 0.998143 25.578544 68.568486 0.692146 0.386366 -1.103359 0.064253 0.055577 0.085484 0.120519 0.035868 -0.019596 0.011786 -0.054743 -0.439806 -0.149538 0.031104 0.118434 12.278409 15.384912 -1.022250 -0.931954 16.454017 0.471622 4.996299 0.003646 148 N 4.267004 -3.119847 12.130136 -0.406335 43.254327 0.58532798E+03 0.14584491E+05 10.243713 7.817188 0.238875 2.059055 0.998478 30.630585 85.972949 0.627886 0.391501 -1.098431 0.067392 0.163379 0.053154 0.184553 -0.060378 -0.041106 -0.053670 0.239554 0.285038 -0.194906 0.068440 0.126465 12.085787 11.378349 1.078495 -7.582514 7.523041 0.797092 17.355970 0.088510 149 N 5.058315 -0.525349 12.812584 -0.187302 36.023244 0.53329870E+03 0.13008354E+05 9.241999 7.570010 -0.056341 2.002535 0.998580 28.172677 78.749299 0.623161 0.402952 -1.088368 -0.028816 -0.173668 -0.029844 0.178554 -0.012922 -0.038626 -0.021616 0.077947 0.137071 -0.071213 -0.001907 0.073121 10.447650 8.180310 1.474269 -2.537230 12.643796 0.857745 10.518845 0.111360 150 N 3.020503 4.591295 0.501279 -0.107567 40.212159 0.41674736E+03 0.95264080E+04 9.834560 6.564598 -0.170263 2.001114 0.997973 25.313741 67.769637 0.690995 0.387770 -1.102469 -0.045105 -0.072957 -0.051093 0.099838 0.108839 0.038198 -0.025607 0.105384 0.065612 -0.142663 0.028538 0.114125 12.416784 13.123425 4.490206 0.279613 8.242595 -3.208882 15.884331 0.004722 151 N 4.799093 4.724205 1.979235 -0.427943 43.961134 0.60435079E+03 0.15163486E+05 10.313974 7.957808 0.195839 2.045818 0.999427 30.616936 85.939477 0.621251 0.392943 -1.098571 -0.081279 -0.054701 0.105538 0.144003 -0.029028 0.086416 0.042304 0.002112 -0.101857 -0.117852 0.035499 0.082353 11.667511 15.115896 1.631254 4.335943 6.156255 -1.908415 13.730384 0.092904 152 N 3.276004 3.674294 4.034752 -0.177264 39.560764 0.50453776E+03 0.12114369E+05 9.712894 7.243024 0.012323 2.011979 0.999597 28.083274 77.401164 0.654217 0.389922 -1.099437 0.086274 0.067758 -0.121381 0.163608 0.004238 0.038110 0.022267 0.063363 0.036071 -0.047949 -0.012822 0.060771 11.743057 13.183535 2.569578 -1.111239 6.263068 -1.988588 15.782569 0.116605 153 N 6.664504 4.831949 3.340044 -0.125757 39.740207 0.41991713E+03 0.96180736E+04 9.757886 6.577711 -0.167080 1.995866 0.998144 25.579655 68.573487 0.692093 0.386382 -1.103343 0.064402 -0.101801 0.005362 0.120581 -0.000984 0.040893 -0.113026 0.120376 0.086064 -0.149551 0.031028 0.118523 12.279353 15.387113 1.318650 -0.419668 8.269522 -5.197129 13.181425 0.003645 154 N 8.401420 -1.080582 4.854779 -0.406296 43.251917 0.58528403E+03 0.14583084E+05 10.243223 7.816791 0.239395 2.059204 0.998480 30.629708 85.968829 0.627916 0.391491 -1.098441 0.067354 -0.127671 0.114970 0.184539 0.065843 -0.031810 0.140406 0.089447 -0.165706 -0.194970 0.068509 0.126460 12.085262 11.377714 6.027226 4.724990 15.587560 3.859237 9.290514 0.088513 155 N 9.192732 -2.968849 6.760457 -0.187309 36.023889 0.53330787E+03 0.13008668E+05 9.242227 7.570174 -0.056595 2.002458 0.998585 28.172909 78.750888 0.623141 0.402963 -1.088358 -0.028810 0.112789 -0.135478 0.178621 0.039892 0.008207 0.057368 0.016017 -0.048580 -0.071175 -0.001979 0.073154 10.447986 8.180321 1.460012 2.545365 11.793443 -1.349373 11.370195 0.111372 156 N 7.154919 12.999232 3.725539 -0.107445 40.211895 0.41673643E+03 0.95262153E+04 9.834949 6.564814 -0.170628 2.001014 0.997975 25.313563 67.772145 0.690928 0.387806 -1.102430 -0.045219 0.080722 -0.037616 0.099879 -0.087521 0.075130 0.049866 0.063472 -0.060358 -0.142691 0.028552 0.114139 12.417288 13.123953 -2.487166 3.749159 11.195270 4.913658 12.932640 0.004723 157 N 8.933509 11.652830 3.101664 -0.427725 43.949003 0.60415023E+03 0.15157097E+05 10.311901 7.956304 0.196222 2.046007 0.999426 30.612129 85.920297 0.621335 0.392924 -1.098591 -0.081397 -0.063966 -0.100254 0.144111 -0.060398 -0.068282 -0.042836 0.002948 -0.099540 -0.117895 0.035522 0.082373 11.665075 15.112981 -4.569944 -0.755203 10.182001 4.232693 9.700243 0.092898 158 N 7.410420 10.397655 1.164657 -0.177273 39.558143 0.50450292E+03 0.12113225E+05 9.712184 7.242552 0.012772 2.012117 0.999595 28.082319 77.395493 0.654273 0.389898 -1.099462 0.086370 0.071195 0.119354 0.163627 -0.035064 -0.015372 0.010310 0.006896 -0.133639 -0.047933 -0.012763 0.060697 11.742063 13.182938 -0.322784 2.780461 11.679316 5.115580 10.363934 0.116604 159 N 10.798920 10.420462 2.514568 -0.125752 39.737535 0.41987614E+03 0.96169029E+04 9.757485 6.577384 -0.166967 1.995932 0.998142 25.578698 68.570167 0.692111 0.386382 -1.103343 0.064332 0.046250 -0.090813 0.120519 -0.034857 -0.021257 0.101247 0.140883 0.147213 -0.149569 0.031109 0.118460 12.278925 15.385667 -0.296078 1.351176 7.452573 4.725761 13.998534 0.003647 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.350430 The total net atomic charge of the unit cell is 0.000000 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= 114183 The rms potential error without charges in kcal/mol is= 7.67367 The rms potential error with partial charges in kcal/mol is= 2.17257 The RRMSE value at monopole order= 0.28312 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.16562 The RRMSE value at monopole order with cloud penetration is= 0.28221 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.08903 The RRMSE value at dipole order= 0.14192 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08622 The RRMSE value at dipole order with cloud penetration= 0.14155 ****************************************************** 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.