394 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.020000 0.000000 0.000000 }, { 8.509994 17.929516 0.000000 }, { 8.510045 2.885602 23.406359 }] Cd 13.601897 4.758397 12.825046 1.029427 Cd 13.999657 7.818479 14.735005 0.998321 Cd 13.601914 8.534764 22.284492 1.029437 Cd 13.999669 5.474682 20.374533 0.998794 Cd 20.438142 16.056721 10.581313 1.029427 Cd 20.040382 12.996639 8.671354 0.998322 Cd 20.438125 12.280354 1.121867 1.029437 Cd 20.040370 15.340436 3.031826 0.998794 Cd 12.765023 1.442801 11.703179 1.123693 Cd 4.254997 8.964758 0.000000 1.122692 H 21.293742 3.503281 10.935451 0.121612 H 5.722137 3.309373 7.181071 0.116814 H 19.436854 5.457116 7.979228 0.115837 H 20.468274 5.359768 12.119813 0.117016 H 18.875205 6.078850 13.662292 0.125131 H 16.014137 5.634131 10.883957 0.116698 H 17.578273 4.920243 9.383609 0.104799 H 14.581044 18.839402 8.253082 0.120912 H 16.412398 17.597351 8.896757 0.123653 H 8.881058 2.418659 11.590829 0.121058 H 6.995241 3.667967 11.064186 0.119407 H 4.670297 3.156319 5.081521 0.116878 H 4.845598 3.940936 2.923454 0.117322 H 20.560165 7.534401 4.061003 0.112323 H 20.452944 6.791764 6.254179 0.113560 H 15.988622 14.767823 19.787736 0.115871 H 18.105903 15.694436 16.527230 0.116088 H 17.270226 18.497194 19.235346 0.119072 H 15.316332 18.931459 20.445455 0.118884 H 31.107491 19.442462 22.350732 0.124976 H 6.467597 12.947530 0.470468 0.120921 H 16.175846 15.328724 21.966868 0.112876 H 16.415824 12.717750 19.272796 0.109322 H 15.718003 10.663590 18.462936 0.131743 H 16.226893 12.009766 14.722600 0.126794 H 16.917906 14.050859 15.513735 0.109562 H 19.367088 19.296260 18.416123 0.116677 H 12.033173 2.861487 17.117070 0.118372 H 18.962003 19.142711 13.840180 0.115399 H 17.871024 17.584699 15.120508 0.113287 H 12.783721 6.904278 0.767729 0.121146 H 14.232131 7.098186 4.522109 0.117754 H 10.926846 4.950443 3.723952 0.115521 H 20.468294 7.933393 22.989726 0.116088 H 18.875220 7.214311 21.447247 0.124570 H 7.504118 4.773428 0.819223 0.116528 H 9.068259 5.487316 2.319570 0.104532 H 14.581038 9.497673 3.450097 0.120251 H 16.412388 10.739724 2.806422 0.122860 H 17.391034 7.988900 0.112351 0.120625 H 15.505219 6.739592 0.638994 0.119634 H 13.180299 7.251240 6.621659 0.116879 H 13.355609 6.466623 8.779725 0.117949 H 12.050174 2.873158 7.642176 0.112727 H 11.942943 3.615795 5.449000 0.114028 H 24.498613 16.454854 15.321803 0.114036 H 26.615907 15.528241 18.582308 0.115400 H 25.780221 12.725483 15.874193 0.121080 H 23.826323 12.291218 14.664084 0.119329 H 22.597475 11.780215 12.758806 0.124706 H 23.487617 15.389545 11.232712 0.121126 H 24.685828 15.893953 13.142671 0.112839 H 24.925815 18.504927 15.836742 0.109011 H 15.718002 2.629571 16.646603 0.131686 H 24.736902 19.212911 20.386939 0.127430 H 25.427913 17.171818 19.595804 0.110029 H 10.857087 11.926417 16.693415 0.116297 H 12.033172 10.431674 17.992468 0.118333 H 27.472020 12.079966 21.269358 0.115537 H 26.381035 13.637978 19.989031 0.114052 H 12.746297 17.311837 12.470908 0.121612 H 28.317902 17.505745 16.225288 0.116814 H 14.603185 15.358002 15.427131 0.115837 H 13.571765 15.455350 11.286546 0.117016 H 15.164834 14.736268 9.744067 0.125131 H 18.025902 15.180987 12.522402 0.116697 H 16.461766 15.894875 14.022750 0.104799 H 19.458995 1.975716 15.153277 0.120912 H 17.627641 3.217767 14.509602 0.123653 H 25.158981 18.396459 11.815530 0.121058 H 27.044798 17.147151 12.342173 0.119407 H 29.369742 17.658799 18.324838 0.116878 H 29.194441 16.874182 20.482905 0.117322 H 13.479874 13.280717 19.345356 0.112323 H 13.587095 14.023354 17.152180 0.113560 H 18.051417 6.047295 3.618623 0.115871 H 15.934136 5.120682 6.879129 0.116088 H 16.769813 2.317924 4.171013 0.119072 H 18.723707 1.883659 2.960904 0.118883 H 2.932548 1.372656 1.055627 0.124976 H 27.572442 7.867588 22.935891 0.120921 H 17.864193 5.486394 1.439491 0.112876 H 17.624215 8.097368 4.133563 0.109322 H 18.322036 10.151528 4.943423 0.131743 H 17.813146 8.805352 8.683759 0.126794 H 17.122133 6.764259 7.892624 0.109562 H 14.672951 1.518858 4.990236 0.116678 H 22.006866 17.953631 6.289289 0.118372 H 15.078036 1.672407 9.566179 0.115399 H 16.169015 3.230419 8.285851 0.113287 H 21.256318 13.910840 22.638630 0.121146 H 19.807908 13.716932 18.884250 0.117754 H 23.113193 15.864675 19.682407 0.115521 H 13.571745 12.881725 0.416633 0.116088 H 15.164819 13.600807 1.959112 0.124570 H 26.535921 16.041690 22.587136 0.116528 H 24.971780 15.327802 21.086789 0.104532 H 19.459001 11.317445 19.956262 0.120251 H 17.627651 10.075394 20.599937 0.122860 H 16.649005 12.826218 23.294008 0.120625 H 18.534820 14.075526 22.767365 0.119634 H 20.859740 13.563878 16.784700 0.116879 H 20.684430 14.348495 14.626634 0.117949 H 21.989865 17.941960 15.764183 0.112727 H 22.097096 17.199323 17.957359 0.114028 H 9.541426 4.360264 8.084556 0.114036 H 7.424132 5.286877 4.824051 0.115400 H 8.259818 8.089635 7.532166 0.121080 H 10.213716 8.523900 8.742275 0.119329 H 11.442564 9.034903 10.647553 0.124706 H 10.552422 5.425573 12.173647 0.121127 H 9.354211 4.921165 10.263688 0.112839 H 9.114224 2.310191 7.569617 0.109011 H 18.322037 18.185547 6.759756 0.131686 H 9.303137 1.602207 3.019420 0.127430 H 8.612126 3.643300 3.810555 0.110029 H 23.182952 8.888701 6.712944 0.116297 H 22.006867 10.383444 5.413891 0.118333 H 6.568019 8.735152 2.137001 0.115537 H 7.659004 7.177140 3.417328 0.114052 C 20.206161 4.543315 9.612992 0.097908 C 21.235872 3.733135 10.036647 -0.204967 C 5.192819 3.241645 9.133161 0.097200 C 5.092398 3.619564 7.791977 -0.205860 C 21.096303 4.450456 7.347256 0.097718 C 20.129569 4.908395 8.269467 -0.199094 C 19.190069 5.016856 10.589037 0.083999 C 19.573022 5.402981 11.874046 -0.148663 C 18.618201 5.857334 12.796256 -0.093967 C 17.270216 5.968717 12.405370 -0.018008 C 16.907688 5.592073 11.139086 -0.090041 C 17.847190 5.144768 10.244963 -0.147034 C 6.317842 2.427755 9.584904 0.081577 C 6.622499 1.221562 8.934207 -0.153287 C 16.249006 18.416448 9.301687 -0.087955 C 17.113624 18.888608 10.251985 -0.017456 C 8.310887 2.123986 10.916726 -0.098017 C 7.179056 2.879885 10.605421 -0.158502 C 21.079280 4.913879 5.928831 0.081624 C 4.466056 4.045558 4.891929 -0.145555 C 4.557962 4.518319 3.592876 -0.101143 C 4.239686 5.806786 3.267528 -0.023228 C 20.810360 6.661814 4.269320 -0.096702 C 20.737177 6.207787 5.589439 -0.142499 C 16.288164 6.501364 13.395459 0.586228 C 18.408847 18.182561 10.574993 0.579728 C 4.362227 6.294507 1.828037 0.597277 C 16.548579 16.685250 19.750286 0.092575 C 16.443055 15.398501 19.275137 -0.187975 C 16.991096 14.996859 18.053325 0.090987 C 17.711041 15.942227 17.330068 -0.199557 C 17.848903 17.251769 17.786492 0.097225 C 17.232781 17.609699 18.959151 -0.189533 C 15.862676 17.071725 21.023592 0.087789 C 15.238041 18.311378 21.131261 -0.147842 C 31.519376 18.612983 22.268810 -0.089774 C 31.396834 17.666252 23.289327 -0.019527 C 15.028700 16.452059 23.181658 -0.092829 C 15.755452 16.154398 22.044109 -0.139585 C 16.735796 13.609600 17.533704 0.070057 C 16.378378 12.584623 18.352926 -0.140650 C 15.957983 11.344490 17.877777 -0.091633 C 15.905219 11.148911 16.480417 0.015443 C 16.262637 12.153651 15.642470 -0.099359 C 16.677925 13.376781 16.110597 -0.144919 C 18.543317 18.268771 16.946204 0.086348 C 19.304112 19.239365 17.489231 -0.148677 C 11.485128 2.223767 16.714481 -0.087434 C 11.357475 2.193140 15.317121 -0.019827 C 19.064125 19.163170 14.762391 -0.090883 C 18.403750 18.233177 15.523097 -0.142023 C 21.943883 15.058090 1.025199 0.567319 C 15.352068 9.836503 15.928027 0.531620 C 12.101247 3.143163 14.486196 0.582640 C 11.696146 5.864244 2.090188 0.095171 C 12.725855 6.674424 1.666533 -0.202772 C 13.702805 7.165914 2.570018 0.095698 C 13.602389 6.787995 3.911203 -0.206692 C 12.586297 5.957103 4.355923 0.096949 C 11.619559 5.499164 3.433713 -0.197416 C 10.680050 5.390703 1.114143 0.086314 C 19.573043 7.890180 23.235493 -0.148791 C 18.618219 7.435827 22.313282 -0.092705 C 17.270236 7.324444 22.704168 -0.019279 C 8.397667 4.815486 0.564093 -0.090038 C 9.337173 5.262791 1.458216 -0.147277 C 14.827825 7.979804 2.118275 0.081555 C 15.132484 9.185997 2.768972 -0.152330 C 16.248995 9.920627 2.401492 -0.087110 C 17.113610 9.448467 1.451194 -0.018545 C 16.820865 8.283573 0.786454 -0.097821 C 15.689036 7.527674 1.097758 -0.157609 C 12.569280 5.493680 5.774349 0.081499 C 12.976059 6.362001 6.811250 -0.144451 C 13.067970 5.889240 8.110303 -0.102383 C 12.749697 4.600773 8.435652 -0.023708 C 12.300367 3.745745 7.433860 -0.095782 C 12.227179 4.199772 6.113741 -0.144016 C 16.288180 6.791797 21.714079 0.589186 C 18.408831 10.154514 1.128187 0.579394 C 12.872244 4.113052 9.875143 0.597611 C 25.058571 14.537427 15.359253 0.093402 C 24.953048 15.824176 15.834402 -0.185149 C 25.501094 16.225818 17.056214 0.089308 C 26.221042 15.280450 17.779470 -0.197647 C 26.358903 13.970908 17.323046 0.098037 C 25.742777 13.612978 16.150388 -0.193374 C 24.372663 14.150952 14.085947 0.086512 C 23.748029 12.911299 13.978278 -0.147253 C 23.009359 12.609694 12.840729 -0.090322 C 22.886813 13.556425 11.820211 -0.019548 C 23.538678 14.770618 11.927881 -0.092473 C 24.265435 15.068279 13.065430 -0.138821 C 25.245795 17.613077 17.575835 0.070140 C 24.888373 18.638054 16.756612 -0.140639 C 24.467979 19.878187 17.231761 -0.090625 C 24.415220 20.073766 18.629121 0.014224 C 24.772642 19.069026 19.467069 -0.099693 C 25.187929 17.845896 18.998942 -0.145542 C 27.053321 12.953906 18.163335 0.085401 C 27.814115 11.983312 17.620307 -0.147989 C 11.485128 11.069394 18.395058 -0.086945 C 11.357481 11.100021 19.792417 -0.020862 C 27.574138 12.059507 20.347148 -0.091274 C 26.913760 12.989500 19.586441 -0.141758 C 21.943903 13.278985 10.677981 0.566621 C 15.352077 3.456658 19.181511 0.534778 C 12.101257 10.149998 20.623343 0.582850 C 13.833878 16.271803 13.793367 0.097908 C 12.804167 17.081983 13.369712 -0.204967 C 28.847220 17.573473 14.273198 0.097200 C 28.947641 17.195554 15.614382 -0.205860 C 12.943736 16.364662 16.059103 0.097718 C 13.910470 15.906723 15.136892 -0.199094 C 14.849970 15.798262 12.817322 0.083999 C 14.467017 15.412137 11.532313 -0.148662 C 15.421838 14.957784 10.610103 -0.093967 C 16.769823 14.846401 11.000989 -0.018008 C 17.132351 15.223045 12.267273 -0.090041 C 16.192849 15.670350 13.161396 -0.147034 C 27.722197 18.387363 13.821455 0.081577 C 27.417540 19.593556 14.472152 -0.153287 C 17.791033 2.398670 14.104672 -0.087955 C 16.926415 1.926510 13.154374 -0.017456 C 25.729152 18.691132 12.489633 -0.098017 C 26.860983 17.935233 12.800938 -0.158502 C 12.960759 15.901239 17.477528 0.081624 C 29.573983 16.769560 18.514430 -0.145555 C 29.482077 16.296799 19.813483 -0.101143 C 29.800353 15.008332 20.138831 -0.023228 C 13.229679 14.153304 19.137039 -0.096702 C 13.302862 14.607331 17.816920 -0.142499 C 17.751875 14.313754 10.010900 0.586231 C 15.631192 2.632557 12.831366 0.579728 C 29.677812 14.520611 21.578322 0.597277 C 17.491460 4.129868 3.656073 0.092575 C 17.596984 5.416617 4.131222 -0.187975 C 17.048943 5.818259 5.353034 0.090987 C 16.328998 4.872891 6.076291 -0.199558 C 16.191136 3.563349 5.619867 0.097225 C 16.807258 3.205419 4.447208 -0.189533 C 18.177363 3.743393 2.382767 0.087789 C 18.801998 2.503740 2.275098 -0.147842 C 2.520663 2.202135 1.137549 -0.089774 C 2.643205 3.148866 0.117032 -0.019527 C 19.011339 4.363059 0.224701 -0.092829 C 18.284587 4.660720 1.362250 -0.139586 C 17.304243 7.205518 5.872655 0.070057 C 17.661661 8.230495 5.053433 -0.140651 C 18.082056 9.470628 5.528582 -0.091633 C 18.134820 9.666207 6.925942 0.015443 C 17.777402 8.661467 7.763889 -0.099359 C 17.362114 7.438337 7.295762 -0.144919 C 15.496722 2.546347 6.460155 0.086348 C 14.735927 1.575753 5.917128 -0.148677 C 22.554911 18.591351 6.691878 -0.087435 C 22.682564 18.621978 8.089238 -0.019827 C 14.975914 1.651948 8.643968 -0.090883 C 15.636289 2.581941 7.883262 -0.142024 C 12.096156 5.757028 22.381160 0.567319 C 18.687971 10.978615 7.478332 0.531620 C 21.938792 17.671955 8.920163 0.582640 C 22.343893 14.950874 21.316171 0.095171 C 21.314184 14.140694 21.739826 -0.202772 C 20.337234 13.649204 20.836341 0.095698 C 20.437650 14.027123 19.495156 -0.206692 C 21.453742 14.858015 19.050436 0.096949 C 22.420480 15.315954 19.972646 -0.197416 C 23.359989 15.424415 22.292216 0.086314 C 14.466996 12.924938 0.170866 -0.148791 C 15.421820 13.379291 1.093077 -0.092705 C 16.769803 13.490674 0.702191 -0.019280 C 25.642372 15.999632 22.842266 -0.090037 C 24.702866 15.552327 21.948143 -0.147277 C 19.212214 12.835314 21.288084 0.081555 C 18.907555 11.629121 20.637387 -0.152330 C 17.791044 10.894491 21.004867 -0.087110 C 16.926429 11.366651 21.955165 -0.018546 C 17.219174 12.531545 22.619905 -0.097821 C 18.351003 13.287444 22.308601 -0.157609 C 21.470759 15.321438 17.632010 0.081499 C 21.063980 14.453117 16.595109 -0.144451 C 20.972069 14.925878 15.296056 -0.102383 C 21.290342 16.214345 14.970707 -0.023708 C 21.739672 17.069373 15.972499 -0.095782 C 21.812860 16.615346 17.292618 -0.144016 C 17.751859 14.023321 1.692280 0.589186 C 15.631208 10.660604 22.278172 0.579395 C 21.167795 16.702066 13.531216 0.597611 C 8.981468 6.277691 8.047106 0.093402 C 9.086991 4.990942 7.571957 -0.185149 C 8.538945 4.589300 6.350145 0.089308 C 7.818997 5.534668 5.626889 -0.197647 C 7.681136 6.844210 6.083313 0.098037 C 8.297262 7.202140 7.255971 -0.193373 C 9.667376 6.664166 9.320412 0.086512 C 10.292010 7.903819 9.428081 -0.147253 C 11.030680 8.205424 10.565630 -0.090322 C 11.153226 7.258693 11.586148 -0.019548 C 10.501361 6.044500 11.478478 -0.092473 C 9.774604 5.746839 10.340929 -0.138821 C 8.794244 3.202041 5.830524 0.070140 C 9.151666 2.177064 6.649747 -0.140639 C 9.572060 0.936931 6.174598 -0.090625 C 9.624819 0.741352 4.777238 0.014224 C 9.267397 1.746092 3.939290 -0.099693 C 8.852110 2.969222 4.407417 -0.145542 C 6.986718 7.861212 5.243024 0.085401 C 6.225924 8.831806 5.786052 -0.147989 C 22.554911 9.745724 5.011301 -0.086945 C 22.682558 9.715097 3.613942 -0.020862 C 6.465901 8.755611 3.059211 -0.091274 C 7.126279 7.825618 3.819918 -0.141758 C 12.096136 7.536133 12.728378 0.566622 C 18.687962 17.358460 4.224848 0.534778 C 21.938782 10.665120 2.783016 0.582849 O 15.079743 6.602102 13.060748 -0.569151 O 16.650692 6.878397 14.504921 -0.448179 O 18.655636 17.132837 9.896209 -0.537570 O 19.164536 18.634466 11.483160 -0.592613 O 4.930694 5.499963 1.050711 -0.558319 O 20.897157 7.422108 1.579461 -0.564344 O 21.429879 16.178453 1.200746 -0.503277 O 21.693691 14.058024 1.819610 -0.588516 O 15.294202 8.804023 16.686393 -0.513672 O 14.987838 9.855793 14.731962 -0.501369 O 12.742902 4.075589 15.010498 -0.501602 O 12.065503 3.039907 13.207974 -0.604959 O 15.079761 6.691059 22.048790 -0.570262 O 16.650704 6.414764 20.604618 -0.449550 O 18.655622 11.204238 1.806971 -0.536335 O 19.164517 9.702609 0.220020 -0.592685 O 13.440713 4.907596 10.652468 -0.558137 O 12.387175 2.985451 10.123718 -0.565058 O 21.429899 12.158622 10.502433 -0.502517 O 21.693707 14.279051 9.883569 -0.588806 O 15.294207 4.489138 18.423145 -0.514922 O 14.987851 3.437368 20.377576 -0.502923 O 12.742910 9.217572 20.099040 -0.501617 O 12.065518 10.253254 21.901564 -0.604899 O 18.960296 14.213016 10.345611 -0.569153 O 17.389347 13.936721 8.901438 -0.448186 O 15.384403 3.682281 13.510150 -0.537571 O 14.875503 2.180652 11.923199 -0.592613 O 29.109345 15.315155 22.355648 -0.558319 O 13.142882 13.393010 21.826898 -0.564344 O 12.610160 4.636665 22.205613 -0.503277 O 12.346348 6.757094 21.586749 -0.588516 O 18.745837 12.011095 6.719966 -0.513673 O 19.052201 10.959325 8.674397 -0.501369 O 21.297137 16.739529 8.395861 -0.501602 O 21.974536 17.775211 10.198385 -0.604959 O 18.960278 14.124059 1.357569 -0.570262 O 17.389335 14.400354 2.801741 -0.449551 O 15.384417 9.610880 21.599388 -0.536335 O 14.875522 11.112509 23.186339 -0.592685 O 20.599326 15.907522 12.753891 -0.558136 O 21.652864 17.829667 13.282641 -0.565058 O 12.610140 8.656496 12.903926 -0.502517 O 12.346332 6.536067 13.522790 -0.588806 O 18.745832 16.325980 4.983214 -0.514923 O 19.052188 17.377750 3.028783 -0.502923 O 21.297129 11.597546 3.307319 -0.501617 O 21.974521 10.561864 1.504795 -0.604899 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 Cd 13.601897 4.758397 12.825046 1.029427 161.163074 0.40451032E+04 0.15107935E+06 23.467449 20.577770 0.645918 1.941619 0.998063 75.279603 200.166773 0.417765 0.392553 -1.187355 0.005643 0.057679 0.015429 0.059973 0.000713 -0.003763 -0.026791 0.024503 0.031266 -0.033766 0.006449 0.027316 28.056857 26.776041 0.002188 -0.089805 33.050353 -4.028448 24.344178 0.012304 2 Cd 13.999657 7.818479 14.735005 0.998321 153.917866 0.34914132E+04 0.12606296E+06 22.224709 18.429923 0.879144 1.998845 0.999303 75.559089 199.470994 0.464989 0.364819 -1.205711 -0.003093 -0.036154 0.011539 0.038076 0.000346 -0.103487 -0.109472 -0.034532 0.046718 -0.147648 -0.008782 0.156430 29.470333 21.032949 5.113152 5.198615 37.368404 18.988665 30.009646 0.001330 3 Cd 13.601914 8.534764 22.284492 1.029437 161.165531 0.40454585E+04 0.15109776E+06 23.469578 20.580357 0.644499 1.941220 0.998060 75.283285 200.187855 0.417683 0.392617 -1.187292 0.005355 -0.058250 -0.015424 0.060495 -0.002353 0.004283 -0.026613 0.024092 0.030891 -0.033404 0.005750 0.027653 28.058134 26.775386 -0.005700 0.092358 33.054382 -4.026875 24.344632 0.012303 4 Cd 13.999669 5.474682 20.374533 0.998794 153.862399 0.34903933E+04 0.12601782E+06 22.220270 18.428177 0.877618 1.998503 0.999281 75.546061 199.434673 0.464972 0.364856 -1.205671 -0.002710 0.035960 -0.011476 0.037844 0.000098 0.103316 -0.109020 -0.034595 0.048918 -0.147337 -0.008653 0.155991 29.460300 21.028387 -5.112524 -5.198121 37.354262 18.978329 29.998251 0.001331 5 Cd 20.438142 16.056721 10.581313 1.029427 161.163076 0.40451032E+04 0.15107935E+06 23.467454 20.577774 0.645918 1.941619 0.998063 75.279618 200.166833 0.417765 0.392553 -1.187355 -0.005643 -0.057679 -0.015430 0.059973 0.000713 -0.003762 -0.026790 0.024503 0.031267 -0.033765 0.006450 0.027316 28.056864 26.776050 0.002195 -0.089804 33.050360 -4.028449 24.344181 0.012303 6 Cd 20.040382 12.996639 8.671354 0.998322 153.917879 0.34914133E+04 0.12606296E+06 22.224710 18.429924 0.879146 1.998845 0.999303 75.559092 199.471004 0.464989 0.364819 -1.205711 0.003093 0.036154 -0.011539 0.038077 0.000346 -0.103488 -0.109472 -0.034533 0.046719 -0.147649 -0.008783 0.156431 29.470337 21.032951 5.113148 5.198612 37.368410 18.988670 30.009651 0.001325 7 Cd 20.438125 12.280354 1.121867 1.029437 161.165513 0.40454581E+04 0.15109774E+06 23.469575 20.580355 0.644499 1.941220 0.998060 75.283274 200.187819 0.417683 0.392617 -1.187292 -0.005355 0.058250 0.015424 0.060495 -0.002353 0.004283 -0.026614 0.024092 0.030891 -0.033404 0.005750 0.027653 28.058130 26.775383 -0.005701 0.092357 33.054377 -4.026873 24.344628 0.012302 8 Cd 20.040370 15.340436 3.031826 0.998794 153.862309 0.34903909E+04 0.12601772E+06 22.220261 18.428171 0.877617 1.998503 0.999281 75.546045 199.434609 0.464972 0.364856 -1.205671 0.002710 -0.035960 0.011476 0.037844 0.000098 0.103316 -0.109020 -0.034595 0.048918 -0.147337 -0.008653 0.155990 29.460287 21.028377 -5.112520 -5.198117 37.354246 18.978319 29.998238 0.001324 9 Cd 12.765023 1.442801 11.703179 1.123693 158.634031 0.35324062E+04 0.12794531E+06 23.580286 19.672607 0.531147 1.918962 0.999010 73.377190 194.162324 0.411593 0.410851 -1.170149 -0.000000 -0.000000 -0.000000 0.000000 -0.049995 -0.005370 -0.010380 0.129977 0.098159 -0.099365 0.033637 0.065728 29.139253 27.239061 5.104608 0.310275 29.684329 -6.687873 30.494370 0.004608 10 Cd 4.254997 8.964758 0.000000 1.122692 158.683968 0.35342438E+04 0.12803782E+06 23.591536 19.682772 0.529854 1.918319 0.999011 73.421618 194.345727 0.411298 0.411062 -1.169914 0.000000 0.000000 0.000000 0.000000 0.048650 0.005273 -0.010803 0.130422 0.099337 -0.098990 0.034104 0.064886 29.150527 27.256795 -5.108665 -0.309883 29.690311 -6.681573 30.504477 0.004610 11 H 21.293742 3.503281 10.935451 0.121612 1.159108 0.88086256E+01 0.88138305E+02 1.789247 1.710448 -1.104826 2.358561 0.997004 3.495684 9.718694 0.491481 1.245498 -0.717353 0.000765 -0.010157 0.033580 0.035091 -0.005801 -0.000738 -0.006793 0.002992 0.027740 -0.012262 0.000305 0.011957 1.811049 1.694130 -0.169241 -0.091523 1.532295 -0.258186 2.206722 0.000007 12 H 5.722137 3.309373 7.181071 0.116814 1.095673 0.83640590E+01 0.83754619E+02 1.801372 1.725152 -1.330075 2.248829 0.993308 3.797185 11.045017 0.458401 1.334347 -0.695494 0.023073 -0.011169 -0.022297 0.033974 -0.008405 -0.003694 0.001899 0.004028 0.013522 -0.010940 0.001297 0.009643 1.835872 2.056616 -0.276768 -0.320177 1.511868 -0.016943 1.939131 0.000005 13 H 19.436854 5.457116 7.979228 0.115837 1.023868 0.75006235E+01 0.73470138E+02 1.752079 1.655958 -1.349802 2.238669 0.993112 3.834347 11.219208 0.456100 1.370985 -0.687228 -0.023691 0.019330 -0.010408 0.032299 -0.006357 0.000093 -0.001691 0.007582 0.012421 -0.009620 0.003760 0.005861 1.803580 2.058074 -0.428727 0.109730 1.634702 -0.262462 1.717963 0.000008 14 H 20.468274 5.359768 12.119813 0.117016 1.117632 0.80948372E+01 0.78036279E+02 1.645369 1.563042 -0.890457 2.457560 0.999008 3.185508 8.247601 0.561375 1.131786 -0.746656 0.034619 0.001957 0.012299 0.036791 -0.000128 0.005659 0.007557 0.025771 0.019113 -0.018494 0.003853 0.014641 1.664227 2.193031 -0.098230 0.073682 1.346651 0.056017 1.452999 -0.000015 15 H 18.875205 6.078850 13.662292 0.125131 1.116379 0.80759320E+01 0.77802714E+02 1.646954 1.563481 -0.902229 2.457975 0.999078 3.148985 8.148361 0.560119 1.135073 -0.746171 0.013758 0.008241 0.038809 0.041992 0.000595 0.010206 0.003211 0.019170 0.025870 -0.014390 -0.003157 0.017547 1.668153 1.466129 0.022928 0.103137 1.446799 0.248373 2.091530 0.000680 16 H 16.014137 5.634131 10.883957 0.116698 1.055164 0.75392888E+01 0.73333714E+02 1.743266 1.627662 -1.124719 2.346651 0.996623 3.579655 10.158689 0.477863 1.317740 -0.699842 -0.035610 0.001594 -0.011899 0.037579 -0.004008 0.005673 0.003846 0.011200 0.012148 -0.011002 0.001512 0.009490 1.816193 2.474810 -0.005112 0.152195 1.378233 0.019976 1.595537 0.000166 17 H 17.578273 4.920243 9.383609 0.104799 0.968234 0.68608003E+01 0.65294689E+02 1.653296 1.557870 -0.993448 2.400815 0.997225 3.590389 10.137100 0.485159 1.326536 -0.697444 -0.012016 -0.007908 -0.030212 0.033462 -0.002717 0.003246 0.006474 0.020356 0.014408 -0.015293 0.005341 0.009953 1.692957 1.568710 0.060053 0.150348 1.344022 0.113165 2.166138 0.000109 18 H 14.581044 18.839402 8.253082 0.120912 1.100312 0.82271137E+01 0.79747192E+02 1.643271 1.590084 -0.847103 2.482019 0.999337 3.162685 8.249328 0.548295 1.152455 -0.742226 -0.019093 -0.016366 -0.029373 0.038668 -0.003739 0.011167 0.012903 -0.006038 -0.003406 -0.019282 0.003609 0.015673 1.639459 1.726113 0.038566 0.349680 1.484005 0.064766 1.708260 -0.000003 19 H 16.412398 17.597351 8.896757 0.123653 1.083754 0.80361340E+01 0.78736035E+02 1.730890 1.650865 -0.872927 2.475042 0.999180 3.362680 9.309448 0.491555 1.271766 -0.712249 0.005066 -0.036157 -0.019854 0.041559 -0.000906 0.007935 0.014655 -0.011932 -0.003411 -0.016752 -0.001855 0.018606 1.756906 1.537826 -0.204271 -0.048080 2.175282 0.150464 1.557611 0.000020 20 H 8.881058 2.418659 11.590829 0.121058 1.019552 0.72949229E+01 0.69787283E+02 1.661328 1.570691 -0.818700 2.496468 0.999563 3.309234 9.062002 0.504846 1.268212 -0.712525 0.024009 0.013887 0.030292 0.041072 0.001097 0.008283 0.012722 -0.007263 0.009002 -0.013688 -0.003695 0.017383 1.708465 1.861429 0.063198 0.466140 1.454986 0.044622 1.808981 0.000002 21 H 6.995241 3.667967 11.064186 0.119407 1.105122 0.83262798E+01 0.81217423E+02 1.664527 1.612603 -0.859800 2.472648 0.999313 3.236536 8.560072 0.536134 1.171210 -0.736808 -0.004590 0.031791 0.020763 0.038247 -0.006127 0.009738 0.012043 -0.005679 -0.001504 -0.018874 0.005137 0.013737 1.647258 1.617126 -0.177201 -0.051437 1.838907 0.219025 1.485742 0.000015 22 H 4.670297 3.156319 5.081521 0.116878 1.115797 0.84001696E+01 0.82173356E+02 1.682690 1.625700 -0.844877 2.478653 0.999359 3.240108 8.600257 0.530687 1.179843 -0.734973 0.008015 -0.037794 0.004416 0.038886 -0.006958 -0.004422 0.000461 -0.029772 0.009905 -0.018886 0.003927 0.014960 1.682113 1.450481 -0.187317 0.097663 1.986591 -0.235445 1.609269 -0.000001 23 H 4.845598 3.940936 2.923454 0.117322 1.103547 0.83063105E+01 0.81749065E+02 1.722218 1.655305 -1.001110 2.405197 0.998230 3.385318 9.277875 0.503098 1.237027 -0.719914 0.012773 -0.025580 -0.027437 0.039626 -0.010930 -0.005199 0.005654 -0.021604 0.000792 -0.015970 -0.002209 0.018179 1.736322 1.532675 -0.125784 -0.168028 1.649801 0.292374 2.026489 0.000012 24 H 20.560165 7.534401 4.061003 0.112323 0.979143 0.74305190E+01 0.72602886E+02 1.703000 1.653452 -1.252492 2.284502 0.994223 3.770913 11.015001 0.454335 1.379734 -0.686230 -0.012017 0.036895 -0.009149 0.039867 -0.010578 0.000664 -0.002166 -0.023047 -0.005787 -0.014680 -0.002198 0.016878 1.727555 1.565601 -0.161406 0.009524 2.048925 -0.261149 1.568139 0.000004 25 H 20.452944 6.791764 6.254179 0.113560 1.077629 0.84299776E+01 0.84340162E+02 1.773861 1.730350 -1.059787 2.378779 0.996417 3.636319 10.474599 0.459648 1.331903 -0.697796 -0.010330 0.025388 0.024882 0.037019 -0.006312 -0.001661 0.004186 -0.023030 0.021809 -0.016781 0.003789 0.012992 1.775080 1.637254 -0.190751 -0.259835 1.733404 0.213750 1.954581 0.000007 26 H 15.988622 14.767823 19.787736 0.115871 0.962375 0.72328899E+01 0.70610643E+02 1.720913 1.658759 -1.348627 2.241057 0.993120 3.883880 11.559696 0.439807 1.426546 -0.676545 -0.017089 -0.023336 0.019250 0.034744 0.006499 -0.009781 -0.004063 -0.014807 0.003805 -0.014786 0.000576 0.014210 1.766653 1.695141 0.251281 -0.270545 1.828934 -0.186505 1.775885 0.000003 27 H 18.105903 15.694436 16.527230 0.116088 0.975527 0.72875913E+01 0.71124919E+02 1.723294 1.654792 -1.332785 2.249775 0.993276 3.834287 11.330241 0.445384 1.409075 -0.680100 0.015270 -0.009414 -0.028157 0.033386 0.003892 -0.008327 0.004832 -0.008805 0.021727 -0.013813 0.002065 0.011748 1.757465 1.710725 0.062248 -0.329539 1.580623 0.045371 1.981048 0.000004 28 H 17.270226 18.497194 19.235346 0.119072 1.126902 0.85445152E+01 0.84306638E+02 1.711356 1.649755 -1.070453 2.372125 0.997254 3.395991 9.181849 0.519696 1.194490 -0.729542 0.000791 0.033019 0.009710 0.034426 0.001671 -0.004038 0.004728 -0.020706 -0.004500 -0.011789 -0.000896 0.012684 1.709774 1.535016 0.133010 -0.205748 2.002744 0.160435 1.591563 0.000035 29 H 15.316332 18.931459 20.445455 0.118884 1.071871 0.77734047E+01 0.74127481E+02 1.594909 1.528373 -0.834909 2.484645 0.999453 3.134075 8.050979 0.569979 1.126883 -0.748020 0.000270 0.027204 -0.025996 0.037629 -0.008344 -0.007131 -0.007796 -0.019695 0.005863 -0.018383 0.003933 0.014450 1.594995 1.381286 0.046959 -0.184168 1.626069 -0.293304 1.777629 0.000001 30 H 31.107491 19.442462 22.350732 0.124976 1.112863 0.79428544E+01 0.76163317E+02 1.639037 1.546545 -0.909601 2.455486 0.998960 3.137023 8.084506 0.565662 1.129224 -0.747529 -0.016680 0.037503 0.002000 0.041094 -0.007648 -0.003188 -0.007749 -0.022324 -0.009883 -0.014723 -0.002581 0.017304 1.668436 1.494087 -0.325962 -0.141559 2.064646 0.181173 1.446577 -0.000001 31 H 6.467597 12.947530 0.470468 0.120921 1.135690 0.83153164E+01 0.82195183E+02 1.786646 1.678726 -0.991710 2.415504 0.997852 3.422639 9.526987 0.487558 1.270902 -0.712152 0.001597 -0.028694 0.030944 0.042231 -0.009858 0.000639 -0.007973 -0.017972 0.021015 -0.017157 0.000966 0.016190 1.847013 1.532454 0.029238 -0.184411 1.881950 -0.480849 2.126633 -0.000019 32 H 16.175846 15.328724 21.966868 0.112876 0.946980 0.67977518E+01 0.64687540E+02 1.641205 1.560902 -1.084572 2.363573 0.996606 3.608323 10.260582 0.478887 1.344056 -0.693633 0.011718 -0.031546 -0.000619 0.033658 -0.005187 -0.005325 -0.006079 -0.011153 0.014228 -0.013019 0.002894 0.010124 1.668918 1.584053 -0.415855 -0.099376 1.933547 0.047172 1.489153 -0.000004 33 H 16.415824 12.717750 19.272796 0.109322 0.966015 0.70857607E+01 0.68559941E+02 1.702774 1.624178 -1.236445 2.291342 0.994219 3.782348 11.069756 0.453430 1.396086 -0.682783 -0.000737 0.004924 0.034810 0.035164 0.008780 -0.002804 0.003186 -0.012352 0.027002 -0.015867 0.005659 0.010209 1.746867 1.426094 0.003269 0.130734 1.570483 0.050971 2.244023 -0.000015 34 H 15.718003 10.663590 18.462936 0.131743 0.992370 0.70651841E+01 0.67646649E+02 1.680435 1.583631 -1.037740 2.403137 0.997494 3.434801 9.685680 0.480582 1.331115 -0.697754 -0.010297 -0.031998 0.027331 0.043323 0.004048 -0.003410 -0.004952 -0.015186 0.019418 -0.012106 0.000423 0.011683 1.729682 1.417329 0.196850 -0.093858 1.936335 -0.353154 1.835381 0.000087 35 H 16.226893 12.009766 14.722600 0.126794 1.099154 0.79618579E+01 0.76968454E+02 1.673642 1.586253 -0.900764 2.463493 0.999005 3.213162 8.521443 0.534621 1.185119 -0.733015 -0.000323 -0.006696 -0.039899 0.040459 0.002056 -0.003135 -0.001714 -0.011883 0.044440 -0.013971 -0.001409 0.015380 1.696985 1.317932 0.081459 0.002669 1.586385 0.200590 2.186638 0.000006 36 H 16.917906 14.050859 15.513735 0.109562 1.018881 0.72059126E+01 0.69268810E+02 1.694383 1.584714 -1.046827 2.376798 0.997009 3.590965 10.114528 0.487543 1.306906 -0.701634 0.011117 0.022345 -0.026317 0.036269 0.008498 -0.005220 -0.001078 -0.014842 0.020910 -0.015605 0.004718 0.010887 1.754008 1.464984 0.235950 -0.109436 1.997666 -0.421764 1.799374 0.000012 37 H 19.367088 19.296260 18.416123 0.116677 1.074559 0.78448443E+01 0.75389020E+02 1.634613 1.563905 -0.825006 2.487904 0.999441 3.191515 8.377825 0.545148 1.169144 -0.737146 0.004517 0.004390 0.035371 0.035928 0.010721 0.003192 0.002577 -0.005194 0.033834 -0.016701 0.003378 0.013322 1.652439 1.424057 0.118208 -0.036820 1.404074 0.010425 2.129187 0.000002 38 H 12.033173 2.861487 17.117070 0.118372 1.142901 0.82864461E+01 0.81590097E+02 1.770704 1.657168 -0.985217 2.414784 0.998381 3.402327 9.358513 0.500542 1.242786 -0.718327 0.022898 0.025795 0.019251 0.039501 0.008459 0.005065 0.005974 -0.000925 0.026687 -0.012930 -0.001726 0.014655 1.830069 1.807050 0.483302 0.212432 1.992155 0.237138 1.691003 0.000087 39 H 18.962003 19.142711 13.840180 0.115399 1.018263 0.71635093E+01 0.69214187E+02 1.734823 1.609593 -1.243494 2.286851 0.995203 3.721608 10.737962 0.467411 1.356243 -0.690599 -0.005455 -0.002961 -0.036593 0.037116 0.006639 0.004785 0.001092 -0.006245 0.007730 -0.009665 0.001252 0.008414 1.828702 1.455937 0.074871 0.073847 1.447215 -0.173047 2.582954 0.000030 40 H 17.871024 17.584699 15.120508 0.113287 0.961251 0.68849850E+01 0.65351766E+02 1.628584 1.549640 -0.874472 2.462247 0.998951 3.451289 9.620084 0.493358 1.307946 -0.702380 -0.018672 -0.023467 -0.020789 0.036490 0.009886 0.001546 0.001916 -0.004781 0.025771 -0.014466 0.004423 0.010044 1.660141 1.688558 0.443525 0.175109 1.740408 0.095065 1.551457 0.000016 41 H 12.783721 6.904278 0.767729 0.121146 1.165840 0.88735762E+01 0.88975325E+02 1.798309 1.718398 -1.115588 2.353286 0.996774 3.505834 9.765749 0.489503 1.247901 -0.716815 0.000623 0.009677 -0.033650 0.035019 0.005959 0.000590 -0.006945 0.002972 0.027298 -0.012359 0.000363 0.011996 1.820461 1.702079 0.170522 0.092220 1.539118 -0.260709 2.220186 0.000007 42 H 14.232131 7.098186 4.522109 0.117754 1.098213 0.83918189E+01 0.84139374E+02 1.807364 1.730484 -1.355973 2.238216 0.992893 3.804955 11.090630 0.456512 1.338167 -0.694691 0.022453 0.010985 0.021794 0.033163 0.008406 0.003786 0.001992 0.003857 0.013833 -0.010974 0.001209 0.009765 1.842170 2.064229 0.278333 0.322101 1.516281 -0.016967 1.945999 0.000005 43 H 10.926846 4.950443 3.723952 0.115521 1.023204 0.74981404E+01 0.73484500E+02 1.756102 1.659431 -1.348768 2.239407 0.993119 3.839651 11.260075 0.453803 1.377197 -0.686034 -0.023822 -0.019456 0.010288 0.032432 0.006384 -0.000100 -0.001830 0.007409 0.012834 -0.009689 0.003774 0.005916 1.807902 2.063401 0.430498 -0.110267 1.638397 -0.263475 1.721909 0.000008 44 H 20.468294 7.933393 22.989726 0.116088 1.119635 0.81115454E+01 0.78217519E+02 1.644970 1.562742 -0.879460 2.461112 0.999119 3.190913 8.255711 0.562605 1.129021 -0.747306 0.035201 -0.002173 -0.012388 0.037380 0.000139 -0.005791 0.007494 0.025546 0.018553 -0.018297 0.003628 0.014669 1.663785 2.192190 0.098200 -0.073596 1.346423 0.056057 1.452742 -0.000015 45 H 18.875220 7.214311 21.447247 0.124570 1.117385 0.80845999E+01 0.77909962E+02 1.648442 1.564725 -0.907059 2.456131 0.999055 3.149657 8.152317 0.559658 1.135661 -0.746047 0.013476 -0.008483 -0.038885 0.042019 -0.000500 -0.010293 0.003208 0.019375 0.026169 -0.014546 -0.003153 0.017699 1.669716 1.467217 -0.022984 -0.103376 1.447892 0.248879 2.094039 0.000679 46 H 7.504118 4.773428 0.819223 0.116528 1.054773 0.75354114E+01 0.73283638E+02 1.742634 1.627093 -1.125239 2.346470 0.996688 3.578402 10.152948 0.478032 1.317495 -0.699903 -0.035727 -0.001466 0.011985 0.037712 0.004085 -0.005629 0.004005 0.011123 0.012130 -0.011113 0.001686 0.009427 1.815516 2.473766 0.005118 -0.152073 1.377801 0.019974 1.594982 0.000166 47 H 9.068259 5.487316 2.319570 0.104532 0.968625 0.68635303E+01 0.65315434E+02 1.652461 1.557194 -0.992198 2.401212 0.997202 3.589597 10.128513 0.485813 1.324857 -0.697790 -0.012349 0.007582 0.030313 0.033599 0.002824 -0.003227 0.006527 0.020112 0.014401 -0.015252 0.005402 0.009850 1.692081 1.568098 -0.059994 -0.150053 1.343523 0.112998 2.164620 0.000109 48 H 14.581038 9.497673 3.450097 0.120251 1.100208 0.82228914E+01 0.79669920E+02 1.640363 1.587361 -0.837667 2.484987 0.999425 3.164380 8.243038 0.550147 1.149100 -0.743011 -0.019246 0.015991 0.029576 0.038741 0.003611 -0.011196 0.012930 -0.006059 -0.003592 -0.019267 0.003518 0.015749 1.636548 1.722906 -0.038550 -0.348796 1.481481 0.064628 1.705256 -0.000003 49 H 16.412388 10.739724 2.806422 0.122860 1.084642 0.80413792E+01 0.78766463E+02 1.728270 1.648554 -0.857143 2.480720 0.999273 3.364072 9.299016 0.493387 1.267381 -0.713170 0.005427 0.036435 0.019845 0.041843 0.000734 -0.007916 0.014793 -0.012239 -0.003263 -0.016741 -0.002127 0.018867 1.754169 1.535674 0.203658 0.047974 2.171369 0.150034 1.555464 0.000020 50 H 17.391034 7.988900 0.112351 0.120625 1.018035 0.72778260E+01 0.69541370E+02 1.655263 1.565379 -0.805582 2.501587 0.999651 3.304243 9.025366 0.507687 1.262609 -0.713740 0.024105 -0.013975 -0.030445 0.041271 -0.001200 -0.008300 0.012672 -0.007359 0.008763 -0.013628 -0.003748 0.017376 1.702007 1.853974 -0.062837 -0.463209 1.450137 0.044316 1.801910 0.000002 51 H 15.505219 6.739592 0.638994 0.119634 1.105744 0.83323457E+01 0.81292350E+02 1.665137 1.613160 -0.857919 2.473129 0.999332 3.237624 8.564110 0.536049 1.171167 -0.736806 -0.004684 -0.031619 -0.020572 0.038012 0.006052 -0.009931 0.012218 -0.005830 -0.001329 -0.019085 0.005069 0.014016 1.647858 1.617693 0.177288 0.051436 1.839623 0.219193 1.486258 0.000015 52 H 13.180299 7.251240 6.621659 0.116879 1.117554 0.84162608E+01 0.82368323E+02 1.684153 1.627000 -0.848698 2.476548 0.999314 3.242680 8.608418 0.530613 1.179471 -0.735047 0.007643 0.037899 -0.004335 0.038905 0.007014 0.004322 0.000479 -0.029782 0.009774 -0.018856 0.003848 0.015009 1.683601 1.451513 0.187644 -0.097849 1.988670 -0.235888 1.610618 -0.000001 53 H 13.355609 6.466623 8.779725 0.117949 1.103070 0.83040882E+01 0.81739028E+02 1.723377 1.656416 -1.007625 2.402676 0.998170 3.384896 9.283807 0.502216 1.239019 -0.719473 0.012450 0.025147 0.026984 0.038930 0.010997 0.005223 0.005921 -0.021540 0.000754 -0.015959 -0.002427 0.018386 1.737500 1.533677 0.125865 0.168155 1.650862 0.292533 2.027960 0.000012 54 H 12.050174 2.873158 7.642176 0.112727 0.979346 0.74333872E+01 0.72652640E+02 1.704590 1.654808 -1.261717 2.280582 0.994075 3.773812 11.032418 0.453630 1.381465 -0.685876 -0.011776 -0.036501 0.009059 0.039408 0.010865 -0.000594 -0.002358 -0.023134 -0.006040 -0.014871 -0.002309 0.017180 1.729248 1.566869 0.161814 -0.009612 2.051481 -0.261754 1.569396 0.000004 55 H 11.942943 3.615795 5.449000 0.114028 1.077307 0.84257798E+01 0.84271484E+02 1.771738 1.728482 -1.051052 2.382375 0.996489 3.635473 10.463939 0.460559 1.329691 -0.698221 -0.010369 -0.025125 -0.024996 0.036926 0.006282 0.001701 0.004301 -0.023067 0.021490 -0.016730 0.003628 0.013102 1.772916 1.635446 0.190233 0.259166 1.731327 0.212996 1.951974 0.000007 56 H 24.498613 16.454854 15.321803 0.114036 0.967145 0.72766596E+01 0.71134561E+02 1.725299 1.662710 -1.347565 2.240451 0.993122 3.894441 11.593360 0.439770 1.424729 -0.676861 -0.017230 0.023870 -0.019653 0.035396 -0.006585 0.009842 -0.004267 -0.014775 0.003873 -0.014820 0.000372 0.014449 1.771302 1.699458 -0.252555 0.271846 1.833938 -0.187521 1.780510 0.000003 57 H 26.615907 15.528241 18.582308 0.115400 0.978293 0.73092317E+01 0.71351923E+02 1.722612 1.654107 -1.313618 2.256723 0.993532 3.833783 11.310784 0.446977 1.403740 -0.681099 0.015424 0.009310 0.028421 0.033650 -0.003856 0.008460 0.004877 -0.008915 0.021383 -0.013902 0.002129 0.011773 1.756746 1.709986 -0.062115 0.329482 1.579864 0.045474 1.980387 0.000005 58 H 25.780221 12.725483 15.874193 0.121080 1.122982 0.85120409E+01 0.83945205E+02 1.711285 1.649782 -1.084300 2.367804 0.997115 3.388719 9.173827 0.517956 1.199087 -0.728504 0.000686 -0.032161 -0.009396 0.033512 -0.001713 0.003968 0.004699 -0.020582 -0.004998 -0.011657 -0.001015 0.012672 1.709732 1.535229 -0.133003 0.205884 2.002209 0.160218 1.591757 0.000034 59 H 23.826323 12.291218 14.664084 0.119329 1.074312 0.77969717E+01 0.74426425E+02 1.599243 1.532228 -0.844790 2.480714 0.999392 3.136065 8.066452 0.568267 1.129151 -0.747464 0.000221 -0.026788 0.025959 0.037303 0.008390 0.007136 -0.007894 -0.020000 0.005402 -0.018494 0.003811 0.014683 1.599383 1.384566 -0.047237 0.185052 1.630620 -0.294841 1.782963 0.000001 60 H 22.597475 11.780215 12.758806 0.124706 1.113572 0.79503739E+01 0.76262049E+02 1.640730 1.548107 -0.916379 2.453107 0.998948 3.137634 8.090470 0.564858 1.130436 -0.747245 -0.016827 -0.037742 -0.001998 0.041372 0.007522 0.003207 -0.007816 -0.022137 -0.009821 -0.014643 -0.002564 0.017206 1.670176 1.495567 0.326381 0.141826 2.066878 0.181462 1.448085 -0.000001 61 H 23.487617 15.389545 11.232712 0.121126 1.136725 0.83245925E+01 0.82309095E+02 1.787566 1.679512 -0.990756 2.415647 0.997896 3.423972 9.531712 0.487513 1.270676 -0.712189 0.001501 0.028624 -0.030896 0.042144 0.009813 -0.000620 -0.007886 -0.017882 0.021105 -0.017104 0.001034 0.016070 1.848007 1.533141 -0.029262 0.184566 1.883014 -0.481323 2.127866 -0.000019 62 H 24.685828 15.893953 13.142671 0.112839 0.949716 0.68207525E+01 0.64949177E+02 1.642767 1.562236 -1.077250 2.365757 0.996706 3.612293 10.269018 0.479372 1.341814 -0.694052 0.011782 0.031803 0.000689 0.033923 0.005174 0.005206 -0.006199 -0.011050 0.014541 -0.012974 0.002720 0.010255 1.670555 1.585492 0.416666 0.099505 1.935812 0.047259 1.490359 -0.000003 63 H 24.925815 18.504927 15.836742 0.109011 0.967410 0.70991664E+01 0.68728240E+02 1.704930 1.626099 -1.234918 2.291786 0.994162 3.787212 11.090332 0.452961 1.396747 -0.682642 -0.000855 -0.004636 -0.034910 0.035226 -0.008715 0.002834 0.003287 -0.012222 0.026979 -0.015799 0.005538 0.010261 1.749137 1.427604 -0.003246 -0.131026 1.572360 0.051073 2.247446 -0.000015 64 H 15.718002 2.629571 16.646603 0.131686 0.992591 0.70673044E+01 0.67677487E+02 1.681260 1.584312 -1.038264 2.403078 0.997466 3.435921 9.692147 0.480238 1.331861 -0.697600 -0.010570 0.031847 -0.027211 0.043202 -0.004052 0.003428 -0.005167 -0.015420 0.019284 -0.012186 0.000268 0.011918 1.730561 1.417855 -0.197054 0.093994 1.937471 -0.353644 1.836356 0.000087 65 H 24.736902 19.212911 20.386939 0.127430 1.096159 0.79347617E+01 0.76639505E+02 1.670451 1.583447 -0.895943 2.465725 0.999007 3.208488 8.504728 0.535159 1.184962 -0.733055 -0.000560 0.006413 0.039576 0.040096 -0.001984 0.003184 -0.001698 -0.011803 0.044314 -0.013902 -0.001444 0.015346 1.693682 1.315847 -0.081201 -0.002666 1.583472 0.199954 2.181728 0.000006 66 H 25.427913 17.171818 19.595804 0.110029 1.017635 0.71967534E+01 0.69177939E+02 1.695093 1.585329 -1.054775 2.374422 0.996979 3.590929 10.123380 0.486566 1.309584 -0.701081 0.011083 -0.022431 0.026026 0.036102 -0.008484 0.005205 -0.000958 -0.014659 0.021294 -0.015602 0.004816 0.010786 1.754783 1.465581 -0.236053 0.109493 1.998556 -0.422007 1.800211 0.000012 67 H 10.857087 11.926417 16.693415 0.116297 1.074615 0.78426272E+01 0.75332807E+02 1.631296 1.560955 -0.813442 2.491666 0.999526 3.193273 8.369758 0.547310 1.165066 -0.738080 0.004587 -0.004477 -0.035601 0.036173 -0.010845 -0.003086 0.002618 -0.005553 0.033900 -0.016870 0.003534 0.013336 1.649000 1.421457 -0.117811 0.036752 1.401485 0.010343 2.124057 0.000002 68 H 12.033172 10.431674 17.992468 0.118333 1.144699 0.83044768E+01 0.81846323E+02 1.776168 1.661788 -0.999249 2.409259 0.998227 3.405062 9.383361 0.498367 1.247011 -0.717417 0.023199 -0.025684 -0.019267 0.039612 -0.008356 -0.004837 0.006011 -0.001013 0.027405 -0.012958 -0.001661 0.014619 1.835973 1.812872 -0.486020 -0.213693 1.998937 0.238551 1.696109 0.000087 69 H 27.472020 12.079966 21.269358 0.115537 1.016391 0.71486090E+01 0.69042949E+02 1.733791 1.608813 -1.246811 2.285918 0.995076 3.718918 10.732486 0.467076 1.357753 -0.690320 -0.005410 0.003030 0.036663 0.037184 -0.006617 -0.004752 0.001063 -0.006320 0.007479 -0.009627 0.001261 0.008366 1.827507 1.455292 -0.074860 -0.073695 1.446597 -0.172821 2.580631 0.000030 70 H 26.381035 13.637978 19.989031 0.114052 0.960213 0.68770026E+01 0.65274339E+02 1.629292 1.550212 -0.880306 2.460687 0.998947 3.450842 9.627033 0.492435 1.310431 -0.701861 -0.018473 0.023571 0.020314 0.036187 -0.009804 -0.001719 0.001723 -0.004801 0.026015 -0.014433 0.004394 0.010039 1.660902 1.689388 -0.443988 -0.175303 1.741274 0.095246 1.552045 0.000016 71 H 12.746297 17.311837 12.470908 0.121612 1.159108 0.88086283E+01 0.88138338E+02 1.789247 1.710448 -1.104827 2.358561 0.997004 3.495684 9.718694 0.491481 1.245498 -0.717353 -0.000765 0.010157 -0.033580 0.035091 -0.005801 -0.000738 -0.006793 0.002992 0.027740 -0.012262 0.000305 0.011957 1.811049 1.694130 -0.169241 -0.091523 1.532296 -0.258186 2.206722 0.000007 72 H 28.317902 17.505745 16.225288 0.116814 1.095672 0.83640571E+01 0.83754602E+02 1.801373 1.725152 -1.330075 2.248829 0.993308 3.797185 11.045020 0.458401 1.334348 -0.695494 -0.023073 0.011169 0.022297 0.033974 -0.008405 -0.003694 0.001899 0.004028 0.013522 -0.010940 0.001297 0.009643 1.835872 2.056617 -0.276768 -0.320177 1.511868 -0.016943 1.939132 0.000006 73 H 14.603185 15.358002 15.427131 0.115837 1.023868 0.75006235E+01 0.73470138E+02 1.752079 1.655958 -1.349802 2.238669 0.993112 3.834347 11.219208 0.456100 1.370985 -0.687228 0.023691 -0.019330 0.010408 0.032299 -0.006357 0.000093 -0.001691 0.007582 0.012421 -0.009620 0.003760 0.005861 1.803580 2.058074 -0.428727 0.109730 1.634702 -0.262462 1.717963 0.000009 74 H 13.571765 15.455350 11.286546 0.117016 1.117632 0.80948318E+01 0.78036210E+02 1.645368 1.563041 -0.890456 2.457560 0.999008 3.185507 8.247596 0.561376 1.131786 -0.746657 -0.034619 -0.001957 -0.012299 0.036791 -0.000128 0.005659 0.007557 0.025771 0.019113 -0.018494 0.003853 0.014641 1.664226 2.193030 -0.098229 0.073682 1.346650 0.056017 1.452998 -0.000016 75 H 15.164834 14.736268 9.744067 0.125131 1.116381 0.80759526E+01 0.77802939E+02 1.646953 1.563481 -0.902240 2.457969 0.999078 3.148992 8.148373 0.560120 1.135070 -0.746172 -0.013758 -0.008241 -0.038809 0.041992 0.000595 0.010207 0.003211 0.019169 0.025870 -0.014390 -0.003158 0.017548 1.668152 1.466129 0.022928 0.103137 1.446798 0.248373 2.091529 0.000674 76 H 18.025902 15.180987 12.522402 0.116697 1.055165 0.75393020E+01 0.73333872E+02 1.743268 1.627664 -1.124722 2.346649 0.996623 3.579658 10.158698 0.477863 1.317739 -0.699842 0.035610 -0.001594 0.011899 0.037579 -0.004008 0.005673 0.003846 0.011200 0.012148 -0.011002 0.001512 0.009490 1.816195 2.474812 -0.005112 0.152195 1.378234 0.019976 1.595539 0.000166 77 H 16.461766 15.894875 14.022750 0.104799 0.968234 0.68608011E+01 0.65294696E+02 1.653296 1.557870 -0.993447 2.400815 0.997225 3.590389 10.137099 0.485159 1.326536 -0.697444 0.012016 0.007908 0.030212 0.033462 -0.002717 0.003246 0.006474 0.020356 0.014408 -0.015293 0.005341 0.009953 1.692956 1.568710 0.060053 0.150348 1.344022 0.113165 2.166137 0.000110 78 H 19.458995 1.975716 15.153277 0.120912 1.100314 0.82271379E+01 0.79747504E+02 1.643275 1.590088 -0.847103 2.482020 0.999337 3.162687 8.249344 0.548293 1.152457 -0.742226 0.019093 0.016366 0.029373 0.038668 -0.003739 0.011167 0.012903 -0.006038 -0.003406 -0.019282 0.003609 0.015673 1.639464 1.726118 0.038566 0.349682 1.484009 0.064767 1.708264 0.000004 79 H 17.627641 3.217767 14.509602 0.123653 1.083755 0.80361379E+01 0.78736084E+02 1.730891 1.650866 -0.872928 2.475042 0.999180 3.362681 9.309452 0.491555 1.271766 -0.712249 -0.005066 0.036156 0.019854 0.041559 -0.000906 0.007935 0.014655 -0.011932 -0.003411 -0.016752 -0.001855 0.018606 1.756907 1.537827 -0.204272 -0.048080 2.175283 0.150464 1.557611 0.000022 80 H 25.158981 18.396459 11.815530 0.121058 1.019552 0.72949235E+01 0.69787285E+02 1.661327 1.570690 -0.818700 2.496468 0.999563 3.309234 9.062000 0.504846 1.268212 -0.712525 -0.024009 -0.013887 -0.030292 0.041072 0.001097 0.008283 0.012722 -0.007263 0.009002 -0.013688 -0.003695 0.017383 1.708465 1.861428 0.063198 0.466140 1.454986 0.044622 1.808981 0.000002 81 H 27.044798 17.147151 12.342173 0.119407 1.105121 0.83262724E+01 0.81217328E+02 1.664526 1.612602 -0.859800 2.472648 0.999313 3.236535 8.560067 0.536134 1.171210 -0.736808 0.004590 -0.031791 -0.020763 0.038247 -0.006127 0.009738 0.012043 -0.005679 -0.001504 -0.018874 0.005137 0.013737 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-0.110267 1.638397 -0.263475 1.721909 0.000009 104 H 13.571745 12.881725 0.416633 0.116088 1.119635 0.81115476E+01 0.78217545E+02 1.644971 1.562742 -0.879459 2.461112 0.999119 3.190913 8.255711 0.562605 1.129021 -0.747306 -0.035201 0.002173 0.012388 0.037380 0.000139 -0.005791 0.007494 0.025546 0.018553 -0.018297 0.003628 0.014669 1.663785 2.192191 0.098200 -0.073596 1.346423 0.056057 1.452742 -0.000016 105 H 15.164819 13.600807 1.959112 0.124570 1.117380 0.80845551E+01 0.77909396E+02 1.648435 1.564718 -0.907057 2.456132 0.999055 3.149652 8.152288 0.559661 1.135658 -0.746048 -0.013476 0.008483 0.038885 0.042019 -0.000500 -0.010293 0.003208 0.019375 0.026169 -0.014547 -0.003153 0.017699 1.669708 1.467211 -0.022984 -0.103376 1.447886 0.248877 2.094028 0.000673 106 H 26.535921 16.041690 22.587136 0.116528 1.054773 0.75354163E+01 0.73283698E+02 1.742634 1.627093 -1.125239 2.346469 0.996688 3.578403 10.152952 0.478032 1.317495 -0.699903 0.035727 0.001466 -0.011985 0.037712 0.004085 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0.70991676E+01 0.68728254E+02 1.704930 1.626099 -1.234918 2.291786 0.994162 3.787212 11.090332 0.452961 1.396747 -0.682642 0.000855 0.004636 0.034910 0.035226 -0.008715 0.002834 0.003287 -0.012222 0.026979 -0.015799 0.005538 0.010261 1.749137 1.427604 -0.003246 -0.131026 1.572360 0.051073 2.247446 -0.000016 124 H 18.322037 18.185547 6.759756 0.131686 0.992591 0.70673048E+01 0.67677486E+02 1.681259 1.584312 -1.038264 2.403078 0.997466 3.435921 9.692144 0.480239 1.331860 -0.697600 0.010570 -0.031847 0.027211 0.043202 -0.004052 0.003428 -0.005167 -0.015420 0.019284 -0.012186 0.000268 0.011918 1.730560 1.417855 -0.197054 0.093994 1.937471 -0.353643 1.836355 0.000085 125 H 9.303137 1.602207 3.019420 0.127430 1.096159 0.79347637E+01 0.76639532E+02 1.670451 1.583448 -0.895944 2.465725 0.999007 3.208488 8.504730 0.535159 1.184963 -0.733055 0.000560 -0.006413 -0.039576 0.040096 -0.001984 0.003184 -0.001698 -0.011803 0.044314 -0.013902 -0.001444 0.015346 1.693683 1.315847 -0.081201 -0.002666 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39.191170 0.48445716E+03 0.11762971E+05 10.191581 7.437881 -0.080416 1.934981 0.998722 31.249044 92.859125 0.589074 0.428227 -1.051313 -0.003865 0.011049 0.008565 0.014504 0.014510 -0.016231 0.026999 -0.012258 -0.039422 -0.041254 0.010953 0.030301 12.751186 13.069582 -5.278093 2.786749 9.560012 -5.255005 15.623963 0.001095 135 C 21.096303 4.450456 7.347256 0.097718 39.442382 0.41213644E+03 0.95200590E+04 10.156666 6.801658 -0.109881 1.974388 0.999167 26.448673 74.325353 0.629923 0.420940 -1.065872 0.005043 0.002051 0.011193 0.012447 -0.000481 0.000824 0.006748 -0.024407 0.024083 -0.016267 0.001408 0.014859 13.572354 11.782194 -3.558263 -0.624572 8.575386 -5.035530 20.359483 0.000283 136 C 20.129569 4.908395 8.269467 -0.199094 39.474984 0.49012253E+03 0.11916549E+05 10.220292 7.475509 -0.031583 1.953158 0.998989 30.982616 91.660650 0.589186 0.427571 -1.053359 0.012126 -0.002735 0.002590 0.012697 0.006264 0.016764 -0.004642 -0.010268 -0.106645 -0.041428 0.015351 0.026076 12.554833 12.470156 -2.670908 -4.258407 6.968830 -2.023281 18.225513 0.001172 137 C 19.190069 5.016856 10.589037 0.083999 37.558349 0.41325020E+03 0.95411738E+04 9.864166 6.818059 -0.112746 1.976787 0.999189 26.343564 73.732669 0.628894 0.421832 -1.066542 -0.002801 0.002241 0.002756 0.004523 -0.015102 -0.013614 -0.006458 -0.007775 0.008898 -0.024919 0.009128 0.015792 13.063965 18.473375 -3.424062 -6.348031 6.299728 2.898264 14.418792 -0.000133 138 C 19.573022 5.402981 11.874046 -0.148663 32.740978 0.43040963E+03 0.10082237E+05 8.869579 6.907765 0.158706 2.018651 0.999740 29.455127 84.215933 0.628937 0.415742 -1.065830 -0.021393 0.012438 0.010853 0.027022 -0.000487 0.018034 0.003726 0.043764 -0.028840 -0.020702 -0.013441 0.034143 10.170587 12.295429 -1.935171 -3.608047 5.823591 2.583260 12.392741 0.000435 139 C 18.618201 5.857334 12.796256 -0.093967 32.112836 0.42396428E+03 0.99052053E+04 8.821805 6.914962 0.051296 1.991841 0.999651 28.988503 83.083313 0.619855 0.422943 -1.060049 0.000925 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0.10349521E+05 9.327041 6.988299 0.270904 2.059691 0.999830 29.382607 84.713728 0.622685 0.417201 -1.063230 -0.011137 0.010472 0.026384 0.030492 0.012256 0.013040 0.002679 -0.010186 0.052638 -0.024306 0.000272 0.024035 11.356656 16.273634 -2.015015 -3.828785 5.595881 1.616310 12.200453 0.001523 143 C 6.317842 2.427755 9.584904 0.081577 37.879405 0.42214276E+03 0.98073073E+04 9.969686 6.907311 -0.128411 1.970000 0.999241 26.577126 74.837395 0.622050 0.423828 -1.064327 0.004777 0.001399 0.000201 0.004982 -0.015834 -0.010138 -0.007833 0.023833 0.020329 -0.027205 0.007585 0.019620 13.628175 19.452314 -8.380708 5.241792 12.549656 -1.917596 8.882556 0.000219 144 C 6.622499 1.221562 8.934207 -0.153287 32.522355 0.43603375E+03 0.10262238E+05 8.885592 6.977710 0.148650 2.016711 0.999598 29.611470 85.270604 0.621509 0.418733 -1.062361 0.025711 -0.007013 0.004697 0.027061 0.010292 0.021761 0.019504 -0.009977 0.036340 -0.024227 -0.013471 0.037698 10.445847 13.165861 -5.496183 2.713521 11.017623 -0.732837 7.154058 0.000127 145 C 16.249006 18.416448 9.301687 -0.087955 31.820983 0.42326534E+03 0.99337444E+04 8.885887 6.983085 -0.087562 1.953783 0.999359 29.138195 85.063048 0.604077 0.432029 -1.049235 -0.010381 0.022743 0.002736 0.025149 0.007281 -0.015822 0.014705 -0.018147 0.035608 -0.027986 0.003031 0.024955 10.418684 13.136089 -4.035194 3.674759 10.127318 -0.891001 7.992643 0.000060 146 C 17.113624 18.888608 10.251985 -0.017456 34.397427 0.43326992E+03 0.10119034E+05 9.226630 6.946536 0.094383 2.042313 0.999415 27.013753 75.961575 0.627937 0.417647 -1.069560 -0.035016 0.016123 -0.010674 0.040000 0.003822 -0.005323 -0.000674 -0.010051 0.021787 -0.011233 0.001932 0.009301 11.395194 15.685142 -4.949587 4.443020 10.177438 -0.631635 8.323003 0.001205 147 C 8.310887 2.123986 10.916726 -0.098017 31.532231 0.41914624E+03 0.97780646E+04 8.714997 6.860181 0.144559 2.020134 0.999682 28.976626 83.359057 0.623565 0.421053 -1.059786 -0.021044 -0.001657 -0.014488 0.025603 0.022966 0.010937 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17.362114 7.438337 7.295762 -0.144919 34.597732 0.46462603E+03 0.11114555E+05 9.260706 7.231627 0.135655 2.012557 0.999495 29.897252 86.908356 0.606621 0.422085 -1.059829 0.006575 0.024117 -0.000787 0.025010 0.005251 -0.014905 -0.018353 -0.004008 0.022414 -0.019213 -0.009252 0.028464 10.584172 6.170055 3.062382 0.407161 14.455791 1.701440 11.126669 0.002097 284 C 15.496722 2.546347 6.460155 0.086348 37.676940 0.41552908E+03 0.96243879E+04 9.957253 6.867248 -0.203302 1.948132 0.999189 26.524263 74.797529 0.621354 0.425594 -1.062253 -0.006511 0.001114 0.005007 0.008289 -0.004653 -0.021346 -0.002977 -0.018334 -0.000747 -0.027264 0.010060 0.017204 13.841761 12.180883 7.713536 -5.017274 14.124858 -5.947898 15.219542 0.000891 285 C 14.735927 1.575753 5.917128 -0.148677 32.440064 0.41309618E+03 0.96055371E+04 8.877788 6.802349 0.105541 2.007815 0.999697 29.260769 84.141574 0.627101 0.420047 -1.060025 -0.018162 -0.014799 0.019467 0.030460 -0.008727 0.006418 0.005142 0.017205 0.084611 -0.027306 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8.135697 -0.075495 16.161572 0.000334 294 C 21.314184 14.140694 21.739826 -0.202772 39.729062 0.47073975E+03 0.11324370E+05 10.240303 7.294160 0.013770 1.965283 0.999327 30.839870 90.597105 0.600720 0.423839 -1.056234 0.001209 -0.000160 -0.012645 0.012703 -0.028038 -0.007007 -0.005876 -0.022519 0.066794 -0.042622 0.018894 0.023728 13.075683 19.237362 7.101022 2.879897 9.200101 -0.514103 10.789585 0.001058 295 C 20.337234 13.649204 20.836341 0.095698 42.161738 0.41246411E+03 0.95280116E+04 10.626155 6.801446 -0.148523 1.962311 0.999129 26.454535 74.304861 0.630438 0.420579 -1.066269 0.002587 0.006780 -0.001262 0.007365 0.002514 -0.008071 0.009392 -0.013646 -0.025043 -0.017080 0.002241 0.014839 15.028419 20.678606 9.079840 -1.844221 11.397637 -3.605924 13.009014 0.000263 296 C 20.437650 14.027123 19.495156 -0.206692 39.167648 0.48408849E+03 0.11751304E+05 10.182700 7.430682 -0.074949 1.936594 0.998753 31.248191 92.833527 0.589903 0.427724 -1.051664 0.004080 0.011198 0.008975 0.014920 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0.043076 -0.001441 -0.022477 -0.024985 0.024099 -0.118985 -0.055587 0.016000 0.039587 10.394402 15.557083 0.989600 0.063005 8.498770 1.962299 7.127354 0.049948 384 O 17.389335 14.400354 2.801741 -0.449551 26.519061 0.37887892E+03 0.83412127E+04 6.977172 5.945406 0.790487 2.321129 0.999021 25.704773 64.562563 0.795213 0.349860 -1.146888 -0.001811 -0.008477 -0.011839 0.014673 -0.008182 -0.019461 -0.006309 -0.074129 0.046318 -0.051673 0.019886 0.031788 7.923642 5.536705 0.162647 -0.218428 7.438812 3.826092 10.795409 0.158098 385 O 15.384417 9.610880 21.599388 -0.536335 34.053037 0.55918353E+03 0.13564030E+05 8.320925 7.332128 0.395820 2.185153 0.996849 27.393909 72.137014 0.700382 0.360526 -1.138723 0.004214 0.016648 -0.003601 0.017547 0.007521 0.036569 0.010397 -0.084848 -0.011078 -0.063100 0.013501 0.049599 9.122763 8.771517 2.636384 0.182855 11.984216 0.785020 6.612556 0.010776 386 O 14.875522 11.112509 23.186339 -0.592685 42.803269 0.65142771E+03 0.16416135E+05 9.732017 7.936491 0.232149 2.114696 0.995180 28.588561 76.728480 0.670316 0.362595 -1.137116 0.036668 -0.006094 -0.005547 0.037582 -0.061952 -0.008869 -0.018992 0.016085 0.179771 -0.095051 0.031425 0.063626 11.484083 15.041893 -1.316292 -5.724898 7.438400 0.590689 11.971955 0.002191 387 O 20.599326 15.907522 12.753891 -0.558136 36.576210 0.57472907E+03 0.14044070E+05 8.710056 7.429397 0.269308 2.140837 0.995302 27.678132 73.274273 0.695987 0.360143 -1.138454 0.006612 0.013816 0.019120 0.024498 -0.002352 0.011880 0.051624 0.032505 -0.023153 -0.062921 0.019166 0.043755 9.817832 8.157532 1.187405 3.461622 7.218837 1.648274 14.077128 0.004278 388 O 21.652864 17.829667 13.282641 -0.565058 38.746171 0.59475927E+03 0.14653795E+05 9.089420 7.572671 0.280353 2.142137 0.995211 27.875799 74.024055 0.687558 0.361566 -1.137700 0.000428 -0.024002 0.004536 0.024430 -0.000499 -0.030879 -0.008513 -0.003643 -0.184513 -0.071700 0.032537 0.039163 10.811066 7.369061 2.111614 -0.905994 13.913825 -5.630633 11.150310 0.003234 389 O 12.610140 8.656496 12.903926 -0.502517 28.286030 0.40279302E+03 0.90021398E+04 7.266493 6.103601 0.609602 2.252330 0.998468 26.433740 66.839440 0.790170 0.346834 -1.149674 0.012420 -0.006926 -0.019534 0.024162 0.034758 -0.039080 0.038439 0.026464 -0.113396 -0.083206 0.025256 0.057950 8.322305 6.820926 2.510184 2.214508 11.154653 2.933783 6.991336 0.002257 390 O 12.346332 6.536067 13.522790 -0.588806 36.382492 0.56575314E+03 0.13793009E+05 8.722003 7.338590 0.205597 2.092809 0.997703 28.723016 76.360600 0.703792 0.356968 -1.139110 -0.032174 0.013821 -0.014510 0.037904 -0.030312 -0.022667 -0.046059 -0.002249 -0.014118 -0.067195 0.019976 0.047219 9.823952 7.972916 -1.504493 2.366253 12.184416 -1.866962 9.314526 0.003448 391 O 18.745832 16.325980 4.983214 -0.514923 29.907541 0.45415676E+03 0.10442786E+05 7.526171 6.488994 0.761879 2.279614 0.999616 27.235116 69.493154 0.766153 0.347680 -1.150785 -0.057255 0.009850 0.014330 0.059837 0.027177 0.019854 -0.052452 -0.044249 -0.034567 -0.067845 0.001971 0.065874 8.438954 4.998327 -0.976793 -0.171102 12.323505 -0.343776 7.995030 0.031330 392 O 19.052188 17.377750 3.028783 -0.502923 28.609488 0.41667835E+03 0.93890601E+04 7.359571 6.214743 0.554951 2.235275 0.998443 26.430987 67.045021 0.782003 0.347598 -1.149365 -0.031381 0.004503 0.001550 0.031741 0.005636 -0.022473 0.026149 0.058781 0.110678 -0.057333 0.003372 0.053961 8.668006 5.633296 -1.853129 -2.159834 9.550104 3.920127 10.820618 0.011124 393 O 21.297129 11.597546 3.307319 -0.501617 30.164744 0.45467988E+03 0.10480712E+05 7.652856 6.571611 0.624880 2.261135 0.998422 26.638217 68.541949 0.746022 0.356180 -1.141359 0.011052 -0.008559 -0.010459 0.017459 0.009798 -0.030124 0.008233 0.001610 -0.208151 -0.078402 0.030699 0.047703 8.590354 7.416100 -3.504231 -0.056196 10.927936 0.005462 7.427025 0.025608 394 O 21.974521 10.561864 1.504795 -0.604899 40.797659 0.64150825E+03 0.16125204E+05 9.432662 7.849368 0.171134 2.088343 0.995790 28.908640 77.818773 0.676557 0.360162 -1.137552 0.036614 0.006312 0.042500 0.056451 0.036380 -0.013598 0.003032 0.017950 0.116386 -0.058079 0.015001 0.043078 11.203371 7.549025 -1.499448 2.042838 8.823446 -2.146157 17.237642 0.013419 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.514230 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 546126 The rms potential error without charges in kcal/mol is= 6.07076 The rms potential error with partial charges in kcal/mol is= 1.27147 The RRMSE value at monopole order= 0.20944 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28066 The RRMSE value at monopole order with cloud penetration is= 0.21096 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33878 The RRMSE value at dipole order= 0.05580 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33617 The RRMSE value at dipole order with cloud penetration= 0.05538 ****************************************************** 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.