378 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.902500 0.000000 0.000000 }, { -5.634239 17.928425 0.000000 }, { 5.634177 8.964263 15.526465 }] Ni 15.493921 17.928463 11.833340 0.732779 Ni 9.859743 19.212221 9.609795 0.732834 Ni 4.225587 16.644691 9.609795 0.734791 Ni 1.408517 8.964225 3.693125 0.732854 Ni 7.042695 7.680467 5.916670 0.732743 Ni 12.676851 10.247997 5.916670 0.734767 H 20.611474 9.219736 13.208364 0.116192 H 13.765346 23.391264 14.818458 0.114308 H 0.008391 23.364360 11.371583 0.110023 H 5.225134 7.393723 12.539173 0.107607 H 14.142276 21.438855 13.601183 0.112763 H 14.306229 17.832535 8.289580 0.089923 H 15.151361 16.587408 8.828348 0.069715 H 12.302727 10.212929 0.560505 0.120398 H 16.239888 19.255176 14.523455 0.093898 H 18.192129 16.848277 12.183617 0.094826 H 3.066087 16.786429 13.644657 0.119425 H 13.969880 16.619684 10.368573 0.342021 H 9.343078 15.793153 0.937798 0.115814 H 8.131163 19.065995 3.386322 0.114830 H 11.276735 16.094364 5.133049 0.110825 H 10.859236 16.126628 2.853764 0.107111 H 8.508096 18.988013 5.685791 0.112420 H 8.672078 16.191198 11.464742 0.089956 H 9.517201 17.280352 12.273671 0.070443 H 17.936935 4.343182 6.401562 0.119615 H 10.605692 20.878570 7.115779 0.093252 H 12.557944 20.055666 10.370126 0.094834 H 14.334390 21.351889 9.693172 0.118750 H 8.335709 18.598089 11.475610 0.340314 H 14.977302 1.879800 1.380303 0.116501 H 19.399555 11.328117 12.848150 0.114397 H 5.642604 14.326652 14.548298 0.110187 H -0.409054 3.372337 0.133528 0.108060 H 2.873970 13.358508 11.765955 0.112789 H 3.037897 19.761643 11.298609 0.090132 H 3.883017 19.917616 9.950911 0.069547 H 6.668576 12.336577 8.564398 0.120240 H 4.971562 13.651630 9.413696 0.093920 H 6.923785 16.881433 8.499187 0.094737 H 8.700240 15.647058 7.715100 0.118190 H 2.701536 18.567603 9.208746 0.341104 H 16.010616 8.708775 13.208364 0.115810 H 17.222515 12.465682 14.818458 0.114831 H 14.076949 12.492564 11.371583 0.110825 H 14.494452 10.534783 12.539173 0.107104 H 16.845577 14.418084 13.601183 0.112408 H -0.220907 18.024369 8.289580 0.089963 H -1.066036 19.269500 8.828348 0.070444 H 7.416788 7.715500 0.560505 0.119611 H 14.747971 16.601769 14.523455 0.093251 H 12.795716 19.008652 12.183617 0.094833 H 11.019267 19.070510 13.644657 0.118754 H 0.115454 19.237234 10.368573 0.340318 H 10.376439 2.135278 0.937798 0.116500 H 5.954130 16.790877 3.386322 0.114403 H 2.808568 19.762520 5.133049 0.110188 H 8.860292 1.801816 2.853764 0.108058 H 5.577211 16.868874 5.685791 0.112783 H 5.413262 19.665727 11.464742 0.090133 H 4.568144 18.576577 12.273671 0.069544 H 1.782615 13.585285 6.401562 0.120239 H 3.479622 14.978326 7.115779 0.093916 H 1.527390 15.801251 10.370126 0.094731 H 16.653440 14.505024 9.693172 0.118189 H 5.749632 17.258836 11.475610 0.341106 H 4.742217 16.048634 1.380303 0.116194 H 11.588294 24.528816 12.848150 0.114306 H 8.442755 21.530293 14.548298 0.110021 H 3.226066 14.556089 0.133528 0.107613 H 11.211373 22.498419 11.765955 0.112768 H 11.047443 16.095280 11.298609 0.089920 H 10.202314 15.939299 9.950911 0.069708 H 13.050987 5.591904 8.564398 0.120402 H 9.113767 22.205281 9.413696 0.093894 H 7.161538 18.975473 8.499187 0.094818 H 5.385078 20.209842 7.715100 0.119427 H 11.383792 17.289307 9.208746 0.342018 H -3.709036 17.672952 2.318101 0.116192 H 3.137092 3.501424 0.708007 0.114308 H 16.894047 3.528328 4.154882 0.110023 H 11.677304 19.498965 2.987292 0.107607 H 2.760162 5.453833 1.925282 0.112764 H 2.596209 9.060153 7.236885 0.089921 H 1.751077 10.305280 6.698117 0.069713 H 4.599711 16.679759 14.965960 0.120400 H 0.662550 7.637512 1.003010 0.093898 H -1.289691 10.044411 3.342848 0.094824 H 13.836351 10.106259 1.881808 0.119425 H 2.932558 10.273004 5.157892 0.342022 H 7.559360 11.099535 14.588667 0.115814 H 8.771275 7.826693 12.140143 0.114831 H 5.625703 10.798324 10.393416 0.110827 H 6.043202 10.766060 12.672701 0.107111 H 8.394342 7.904675 9.840674 0.112422 H 8.230360 10.701490 4.061723 0.089958 H 7.385237 9.612336 3.252794 0.070443 H -1.034497 22.549506 9.124903 0.119615 H 6.296746 6.014118 8.410686 0.093251 H 4.344494 6.837022 5.156339 0.094832 H 2.568048 5.540799 5.833293 0.118749 H 8.566729 8.294599 4.050855 0.340314 H 1.925136 25.012888 14.146162 0.116502 H -2.497117 15.564571 2.678315 0.114396 H 11.259834 12.566036 0.978167 0.110185 H 17.311492 23.520351 15.392937 0.108060 H 14.028468 13.534180 3.760510 0.112783 H 13.864541 7.131045 4.227856 0.090136 H 13.019421 6.975072 5.575554 0.069553 H 10.233862 14.556111 6.962067 0.120241 H 11.930876 13.241058 6.112769 0.093919 H 9.978653 10.011255 7.027278 0.094736 H 8.202198 11.245630 7.811365 0.118190 H 14.200902 8.325085 6.317719 0.341102 H 0.891822 18.183913 2.318101 0.115810 H -0.320077 14.427006 0.708007 0.114831 H 2.825489 14.400124 4.154882 0.110825 H 2.407986 16.357905 2.987292 0.107104 H 0.056861 12.474604 1.925282 0.112408 H 17.123345 8.868319 7.236885 0.089961 H 17.968474 7.623188 6.698117 0.070444 H 9.485650 19.177188 14.965960 0.119612 H 2.154467 10.290919 1.003010 0.093251 H 4.106722 7.884036 3.342848 0.094832 H 5.883171 7.822178 1.881808 0.118753 H 16.786984 7.655454 5.157892 0.340317 H 6.525999 24.757410 14.588667 0.116500 H 10.948308 10.101811 12.140143 0.114401 H 14.093870 7.130168 10.393416 0.110185 H 8.042146 25.090872 12.672701 0.108058 H 11.325227 10.023814 9.840674 0.112777 H 11.489176 7.226961 4.061723 0.090136 H 12.334294 8.316111 3.252794 0.069551 H 15.119823 13.307403 9.124903 0.120240 H 13.422816 11.914362 8.410686 0.093917 H 15.375048 11.091437 5.156339 0.094733 H 0.248998 12.387664 5.833293 0.118191 H 11.152806 9.633852 4.050855 0.341105 H 12.160221 10.844054 14.146162 0.116194 H 5.314144 2.363872 2.678315 0.114307 H 8.459683 5.362395 0.978167 0.110022 H 13.676372 12.336599 15.392937 0.107613 H 5.691065 4.394269 3.760510 0.112771 H 5.854995 10.797408 4.227856 0.089923 H 6.700124 10.953389 5.575554 0.069707 H 3.851451 21.300784 6.962067 0.120403 H 7.788671 4.687407 6.112769 0.093893 H 9.740900 7.917215 7.027278 0.094815 H 11.517360 6.682846 7.811365 0.119426 H 5.518646 9.603381 6.317719 0.342018 C 15.922106 20.894542 11.696397 0.568808 C 15.611097 22.194534 12.390740 -0.040451 C 20.618239 9.118084 14.151752 -0.205369 C 14.414400 23.388304 14.125512 -0.149260 C -0.625451 23.360060 12.078658 -0.108840 C 14.987387 25.760774 14.704960 0.091087 C 19.167408 17.968096 15.037071 0.110186 C 15.127680 24.558939 13.841533 0.075032 C 16.033651 24.526396 12.783404 -0.145921 C 14.644276 22.222506 13.404929 -0.103978 C 14.902891 17.525961 9.018392 0.014228 C 18.028177 18.695811 15.272452 -0.179942 C 17.008953 18.732113 14.333877 0.085777 C 18.139732 17.356013 12.985714 0.118041 C 2.298712 17.301961 13.867462 -0.181190 C 10.287939 17.610577 7.109568 0.569594 C 9.976928 17.561897 5.636573 -0.041184 C 9.349834 16.660977 0.554140 -0.204138 C 8.780222 18.467366 3.735357 -0.151216 C 10.642888 16.708859 4.783238 -0.110536 C 9.353213 17.782940 1.391016 0.090085 C 13.533204 21.966918 7.973616 0.108712 C 9.493508 17.636111 2.863546 0.076732 C 10.399488 16.736017 3.420791 -0.145043 C 9.010100 18.426224 5.105257 -0.102140 C 9.268733 16.975656 11.365838 0.011172 C 12.393973 21.806905 7.225706 -0.178487 C 11.374757 20.975924 7.663553 0.087183 C 12.505542 20.496434 9.529368 0.118434 C 13.567015 21.287076 9.135306 -0.179605 C 4.653797 15.280257 12.246965 0.566778 C 4.342798 14.028945 13.025617 -0.040563 C 14.984064 1.113627 0.820574 -0.206540 C 20.048610 11.929707 13.192061 -0.150635 C 5.008761 13.716457 14.191034 -0.108850 C 20.621617 10.241661 14.956954 0.091535 C 7.899070 13.850362 8.042243 0.108566 C 20.761900 11.590325 14.347851 0.076482 C 4.765372 12.522964 14.848735 -0.147331 C 3.375977 13.136646 12.542744 -0.102725 C 3.634555 19.283759 10.668700 0.012984 C 6.759845 13.282660 8.554772 -0.178886 C 5.740623 14.077339 9.055500 0.085832 C 6.871391 15.932929 8.537848 0.118075 C 7.932869 15.196338 8.050162 -0.178524 C 15.065736 14.962384 11.696397 0.569589 C 15.376750 13.662397 12.390740 -0.041188 C 16.003857 8.810433 14.151752 -0.204092 C 16.573457 12.468638 14.125512 -0.151217 C 14.710795 12.496869 12.078658 -0.110527 C 16.000473 10.096171 14.704960 0.090083 C 11.820455 17.888852 15.037071 0.108716 C 15.860175 11.298001 13.841533 0.076740 C 14.954198 11.330537 12.783404 -0.145038 C 16.343576 13.634432 13.404929 -0.102126 C -0.817565 18.330947 9.018392 0.011170 C 12.959687 17.161138 15.272452 -0.178479 C 13.978905 17.124830 14.333877 0.087181 C 12.848118 18.500922 12.985714 0.118431 C 11.786643 18.554979 13.867462 -0.179605 C 3.797376 18.246319 7.109568 0.566774 C 4.108377 18.294990 5.636573 -0.040566 C 10.369680 1.267452 0.554140 -0.206552 C 5.305072 17.389509 3.735357 -0.150645 C 3.442413 19.148022 4.783238 -0.108852 C 4.732068 18.073919 1.391016 0.091543 C 0.552116 13.889984 7.973616 0.108559 C 4.591781 18.220757 2.863546 0.076477 C 3.685805 19.120856 3.420791 -0.147324 C 5.075202 17.430659 5.105257 -0.102713 C 4.816607 18.881268 11.365838 0.012983 C 1.691342 14.049992 7.225706 -0.178892 C 2.710560 14.880976 7.663553 0.085837 C 1.579787 15.360478 9.529368 0.118080 C 0.518312 14.569833 9.135306 -0.178528 C 9.431549 20.576672 12.246965 0.568804 C 9.742552 21.827989 13.025617 -0.040449 C 4.735452 16.814804 0.820574 -0.205402 C 10.939241 23.927229 13.192061 -0.149256 C 9.076596 22.140486 14.191034 -0.108833 C 10.366245 25.615286 14.956954 0.091083 C 6.186250 22.006540 8.042243 0.110176 C 10.225958 24.266618 14.347851 0.075043 C 9.319989 23.333983 14.848735 -0.145945 C 10.709370 22.720286 12.542744 -0.103988 C 10.450781 16.573160 10.668700 0.014230 C 7.325478 22.574246 8.554772 -0.179947 C 8.344703 21.779570 9.055500 0.085786 C 7.213932 19.923976 8.537848 0.118066 C 6.152451 20.660564 8.050162 -0.181200 C 0.980332 5.998146 3.830068 0.568810 C 1.291341 4.698154 3.135725 -0.040450 C -3.715801 17.774604 1.374713 -0.205369 C 2.488038 3.504384 1.400953 -0.149262 C 17.527889 3.532628 3.447807 -0.108840 C 1.915051 1.131914 0.821505 0.091087 C -2.264970 8.924592 0.489394 0.110183 C 1.774758 2.333749 1.684932 0.075031 C 0.868787 2.366292 2.743061 -0.145921 C 2.258162 4.670182 2.121536 -0.103975 C 1.999547 9.366727 6.508073 0.014231 C -1.125739 8.196877 0.254013 -0.179944 C -0.106515 8.160575 1.192588 0.085782 C -1.237294 9.536675 2.540751 0.118041 C 14.603726 9.590727 1.659003 -0.181196 C 6.614499 9.282111 8.416897 0.569600 C 6.925510 9.330791 9.889892 -0.041185 C 7.552604 10.231711 14.972325 -0.204137 C 8.122216 8.425322 11.791108 -0.151215 C 6.259550 10.183829 10.743227 -0.110541 C 7.549225 9.109748 14.135449 0.090087 C 3.369234 4.925770 7.552849 0.108708 C 7.408930 9.256577 12.662919 0.076735 C 6.502950 10.156671 12.105674 -0.145042 C 7.892338 8.466464 10.421208 -0.102140 C 7.633705 9.917032 4.160627 0.011175 C 4.508465 5.085783 8.300759 -0.178493 C 5.527681 5.916764 7.862912 0.087187 C 4.396896 6.396254 5.997097 0.118442 C 3.335423 5.605612 6.391159 -0.179603 C 12.248641 11.612431 3.279500 0.566779 C 12.559640 12.863743 2.500848 -0.040564 C 1.918374 25.779061 14.705891 -0.206541 C -3.146172 14.962981 2.334404 -0.150636 C 11.893677 13.176231 1.335431 -0.108848 C -3.719179 16.651027 0.569511 0.091534 C 9.003368 13.042326 7.484222 0.108565 C -3.859462 15.302363 1.178614 0.076479 C 12.137066 14.369724 0.677730 -0.147335 C 13.526461 13.756042 2.983721 -0.102720 C 13.267883 7.608929 4.857765 0.012968 C 10.142593 13.610028 6.971693 -0.178893 C 11.161815 12.815349 6.470965 0.085824 C 10.031047 10.959759 6.988617 0.118061 C 8.969569 11.696350 7.476303 -0.178526 C 1.836702 11.930304 3.830068 0.569592 C 1.525688 13.230291 3.135725 -0.041185 C 0.898581 18.082255 1.374713 -0.204095 C 0.328981 14.424050 1.400953 -0.151217 C 2.191643 14.395819 3.447807 -0.110529 C 0.901965 16.796517 0.821505 0.090081 C 5.081983 9.003836 0.489394 0.108712 C 1.042263 15.594687 1.684932 0.076737 C 1.948240 15.562151 2.743061 -0.145042 C 0.558862 13.258256 2.121536 -0.102120 C 0.817503 8.561741 6.508073 0.011174 C 3.942751 9.731550 0.254013 -0.178485 C 2.923533 9.767858 1.192588 0.087185 C 4.054320 8.391766 2.540751 0.118440 C 5.115795 8.337709 1.659003 -0.179605 C 13.105062 8.646369 8.416897 0.566773 C 12.794061 8.597698 9.889892 -0.040567 C 6.532758 25.625236 14.972325 -0.206551 C 11.597366 9.503179 11.791108 -0.150646 C 13.460025 7.744666 10.743227 -0.108852 C 12.170370 8.818769 14.135449 0.091545 C 16.350322 13.002704 7.552849 0.108563 C 12.310657 8.671931 12.662919 0.076475 C 13.216633 7.771832 12.105674 -0.147326 C 11.827236 9.462029 10.421208 -0.102710 C 12.085831 8.011420 4.160627 0.012963 C 15.211096 12.842696 8.300759 -0.178896 C 14.191878 12.011712 7.862912 0.085830 C 15.322651 11.532210 5.997097 0.118066 C 16.384126 12.322855 6.391159 -0.178529 C 7.470889 6.316016 3.279500 0.568810 C 7.159886 5.064699 2.500848 -0.040451 C 12.166986 10.077884 14.705891 -0.205400 C 5.963197 2.965459 2.334404 -0.149258 C 7.825842 4.752202 1.335431 -0.108835 C 6.536193 1.277402 0.569511 0.091084 C 10.716188 4.886148 7.484222 0.110175 C 6.676480 2.626070 1.178614 0.075046 C 7.582449 3.558705 0.677730 -0.145942 C 6.193068 4.172402 2.983721 -0.103991 C 6.451657 10.319528 4.857765 0.014233 C 9.576960 4.318442 6.971693 -0.179953 C 8.557735 5.113118 6.470965 0.085790 C 9.688506 6.968712 6.988617 0.118067 C 10.749987 6.232124 7.476303 -0.181202 N 17.056279 18.078350 13.198116 -0.202192 N 11.422090 20.319209 8.797606 -0.203469 N 5.787944 15.387817 9.057208 -0.203395 N 13.931572 17.778586 13.198116 -0.203457 N 2.663234 15.537698 8.797606 -0.203391 N 8.297382 20.469092 9.057208 -0.202215 N -0.153841 8.814338 2.328349 -0.202202 N 5.480348 6.573479 6.728859 -0.203450 N 11.114494 11.504871 6.469257 -0.203377 N 2.970866 9.114102 2.328349 -0.203472 N 14.239204 11.354990 6.728859 -0.203383 N 8.605056 6.423596 6.469257 -0.202193 O 15.140877 19.929097 11.939541 -0.584220 O 14.192144 17.575448 10.240635 -0.445725 O 0.003667 20.836451 10.937463 -0.572777 O 9.506704 18.303872 7.824096 -0.584566 O 8.557977 18.009407 10.711863 -0.443196 O 11.272006 16.982367 7.539341 -0.573247 O 3.872559 15.552408 11.289293 -0.583362 O 2.923808 18.200522 10.100431 -0.444819 O 5.637858 15.966558 12.576126 -0.572262 O 15.846967 15.927831 11.939541 -0.584565 O -0.106811 18.281469 10.240635 -0.443197 O 14.081670 15.020470 10.937463 -0.573246 O 4.578614 17.553029 7.824096 -0.583361 O 5.527359 17.847513 10.711863 -0.444829 O 2.813311 18.874533 7.539341 -0.572257 O 10.212780 20.304516 11.289293 -0.584212 O 11.161525 17.656394 10.100431 -0.445725 O 8.447489 19.890373 12.576126 -0.572783 O 1.761561 6.963591 3.586924 -0.584234 O 2.710294 9.317240 5.285830 -0.445736 O 16.898771 6.056237 4.589002 -0.572785 O 7.395734 8.588816 7.702369 -0.584568 O 8.344461 8.883281 4.814602 -0.443198 O 5.630432 9.910321 7.987124 -0.573242 O 13.029879 11.340280 4.237172 -0.583345 O 13.978630 8.692166 5.426034 -0.444771 O 11.264580 10.926130 2.950339 -0.572259 O 1.055471 10.964857 3.586924 -0.584583 O 17.009249 8.611219 5.285830 -0.443213 O 2.820768 11.872218 4.589002 -0.573249 O 12.323824 9.339659 7.702369 -0.583346 O 11.375079 9.045175 4.814602 -0.444766 O 14.089127 8.018155 7.987124 -0.572252 O 6.689658 6.588172 4.237172 -0.584210 O 5.740913 9.236294 5.426034 -0.445721 O 8.454949 7.002315 2.950339 -0.572783 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 Ni 15.493921 17.928463 11.833340 0.732779 81.152767 0.15742520E+04 0.47620582E+05 15.250961 12.902963 0.950002 2.180900 0.991585 46.116043 119.790504 0.510563 0.396585 -1.154948 0.000300 0.000069 -0.073151 0.073152 -0.058988 0.000058 -0.000140 -0.076766 -0.121173 -0.050181 -0.040391 0.090572 17.937605 16.083017 0.798605 0.001223 20.644657 0.001604 17.085141 1.775417 2 Ni 9.859743 19.212221 9.609795 0.732834 81.154344 0.15742856E+04 0.47621602E+05 15.250835 12.902847 0.950333 2.181003 0.991585 46.115438 119.786896 0.510583 0.396569 -1.154965 -0.000306 -0.063333 0.036642 0.073169 0.029431 0.051125 0.042795 -0.002400 0.101888 -0.050176 -0.040407 0.090583 17.937475 16.082943 -0.400385 -0.691084 17.976258 1.542080 19.753225 1.775417 3 Ni 4.225587 16.644691 9.609795 0.734791 81.039847 0.15712369E+04 0.47507198E+05 15.239671 12.892462 0.940002 2.178676 0.991717 46.068420 119.643794 0.510654 0.396699 -1.154850 -0.000002 0.062984 0.036365 0.072728 0.029514 -0.051140 -0.042802 -0.001488 0.100425 -0.049777 -0.040694 0.090472 17.925659 16.068811 -0.398749 0.690739 17.963313 -1.542777 19.744853 1.772971 4 Ni 1.408517 8.964225 3.693125 0.732854 81.153761 0.15742718E+04 0.47621059E+05 15.250736 12.902770 0.950246 2.180984 0.991585 46.115198 119.785928 0.510586 0.396568 -1.154967 -0.000298 -0.000069 0.073155 0.073156 -0.058993 0.000058 -0.000143 -0.076770 -0.121174 -0.050186 -0.040392 0.090578 17.937348 16.082784 0.798599 0.001212 20.644367 0.001591 17.084893 1.775456 5 Ni 7.042695 7.680467 5.916670 0.732743 81.155088 0.15743067E+04 0.47622634E+05 15.251184 12.903133 0.950205 2.180945 0.991585 46.117240 119.793990 0.510564 0.396581 -1.154951 0.000305 0.063328 -0.036641 0.073165 0.029433 0.051129 0.042787 -0.002407 0.101895 -0.050185 -0.040398 0.090583 17.937893 16.083311 -0.400386 -0.691110 17.976651 1.542140 19.753716 1.775450 6 Ni 12.676851 10.247997 5.916670 0.734767 81.038734 0.15712137E+04 0.47506449E+05 15.239714 12.892512 0.939870 2.178636 0.991717 46.068349 119.644591 0.510643 0.396708 -1.154841 0.000005 -0.062985 -0.036365 0.072729 0.029488 -0.051082 -0.042855 -0.001400 0.100357 -0.049677 -0.040770 0.090447 17.925701 16.068833 -0.398746 0.690732 17.963359 -1.542798 19.744911 1.772876 7 H 20.611474 9.219736 13.208364 0.116192 1.269682 0.10292041E+02 0.10744404E+03 1.923088 1.867259 -1.309394 2.254390 0.993990 3.744091 10.755204 0.461835 1.270395 -0.711309 -0.001801 0.002389 -0.035478 0.035604 0.000468 0.005048 0.000751 -0.014863 0.044429 -0.015680 -0.000009 0.015688 1.918516 1.553367 -0.048969 -0.049812 1.842525 -0.101697 2.359656 0.000001 8 H 13.765346 23.391264 14.818458 0.114308 1.188236 0.91123778E+01 0.91431405E+02 1.784145 1.713994 -1.002165 2.399482 0.997722 3.431231 9.376674 0.504922 1.208977 -0.726839 -0.027535 -0.002771 0.027026 0.038681 0.006466 -0.015970 0.001342 -0.008371 -0.003393 -0.019721 0.004816 0.014905 1.786513 1.970768 -0.012630 -0.382924 1.557211 0.143802 1.831559 -0.000005 9 H 0.008391 23.364360 11.371583 0.110023 1.227207 0.93663934E+01 0.95568046E+02 1.883790 1.782654 -1.165819 2.321651 0.995456 3.679727 10.472991 0.471816 1.272309 -0.710563 0.026650 0.002243 -0.028804 0.039305 0.006751 -0.013756 -0.001530 0.000388 0.012520 -0.014583 -0.002235 0.016818 1.906773 1.812367 0.046627 -0.468698 1.669021 0.098059 2.238930 -0.000016 10 H 5.225134 7.393723 12.539173 0.107607 1.126167 0.84402587E+01 0.85022642E+02 1.855771 1.748324 -1.415247 2.200582 0.991849 3.951867 11.669037 0.447722 1.358061 -0.689888 0.017257 0.028610 -0.012178 0.035562 0.002969 -0.010390 0.001238 -0.010588 0.005920 -0.013880 0.004759 0.009120 1.892523 1.739199 0.477480 -0.159650 2.353666 -0.106977 1.584703 0.000045 11 H 14.142276 21.438855 13.601183 0.112763 1.125598 0.82926104E+01 0.81941365E+02 1.766719 1.666990 -1.081428 2.359002 0.997347 3.539536 9.861076 0.493274 1.256626 -0.713933 -0.023599 -0.031182 0.008876 0.040099 0.007562 -0.011298 -0.002840 -0.002649 -0.002849 -0.013076 -0.001652 0.014729 1.808880 1.708304 0.389056 -0.075529 2.281619 -0.014029 1.436717 0.000061 12 H 14.306229 17.832535 8.289580 0.089923 1.278091 0.99258930E+01 0.10139929E+03 1.863191 1.775668 -0.758574 2.503290 0.999095 3.489648 9.515635 0.503333 1.191202 -0.732030 -0.026791 0.015780 -0.020320 0.037144 -0.002884 -0.002751 -0.005435 0.013827 0.009283 -0.011435 0.004186 0.007248 1.904617 2.067497 -0.233249 0.558535 1.599794 -0.263019 2.046560 0.001198 13 H 15.151361 16.587408 8.828348 0.069715 1.271864 0.10222293E+02 0.10610385E+03 1.902174 1.835130 -0.936912 2.405415 0.997252 3.801182 10.744694 0.477647 1.235425 -0.719198 0.013156 -0.032413 -0.004309 0.035245 -0.000771 -0.005179 0.003582 -0.006130 0.000591 -0.007169 0.000249 0.006920 1.927341 1.652439 -0.307907 -0.085984 2.550296 0.191122 1.579286 -0.000054 14 H 12.302727 10.212929 0.560505 0.120398 1.059528 0.74698537E+01 0.72865963E+02 1.766705 1.631352 -1.368846 2.225973 0.992791 3.827362 11.062295 0.469980 1.336025 -0.693841 -0.003460 0.017089 0.029716 0.034453 -0.006072 0.004494 0.007725 0.008075 0.003344 -0.013362 0.006410 0.006952 1.834315 1.511467 -0.082496 0.079692 1.687458 0.508125 2.304019 0.000332 15 H 16.239888 19.255176 14.523455 0.093898 1.224812 0.91159364E+01 0.92572924E+02 1.904175 1.774622 -1.024669 2.388255 0.996520 3.664068 10.473243 0.465567 1.295512 -0.705920 -0.036845 0.028380 0.011594 0.047931 -0.013961 -0.002547 0.010569 0.012376 0.005679 -0.019130 0.000643 0.018487 1.964675 2.384399 -0.527556 -0.038060 1.905342 0.124562 1.604284 0.000493 16 H 18.192129 16.848277 12.183617 0.094826 1.073724 0.74234467E+01 0.72723038E+02 1.833044 1.662175 -1.312452 2.249626 0.993178 3.922254 11.579076 0.447982 1.395659 -0.682321 0.003440 -0.026449 -0.040080 0.048144 -0.008127 0.001744 0.014195 -0.001251 0.011623 -0.017017 0.000443 0.016574 1.948227 1.616293 -0.029882 -0.018949 1.787620 0.582422 2.440767 0.000474 17 H 3.066087 16.786429 13.644657 0.119425 1.031299 0.74202081E+01 0.72816429E+02 1.791833 1.669775 -1.469688 2.183339 0.991811 3.924616 11.665495 0.442957 1.409065 -0.679448 0.026853 -0.017339 -0.007882 0.032922 -0.006517 0.002024 0.005182 0.009454 0.007292 -0.011473 0.004522 0.006951 1.853594 2.168149 -0.461533 -0.131425 1.704903 0.205768 1.687730 0.000270 18 H 13.969880 16.619684 10.368573 0.342021 0.723408 0.51183208E+01 0.46462818E+02 1.489468 1.440734 -1.628452 2.170223 0.995714 3.333655 10.006871 0.443667 1.520797 -0.656726 -0.011084 -0.017899 -0.004545 0.021538 0.007300 -0.002475 0.004826 0.013262 0.023523 -0.015063 0.005914 0.009149 1.522977 1.339997 0.062488 -0.052044 1.870683 -0.263381 1.358251 0.000300 19 H 9.343078 15.793153 0.937798 0.115814 1.268943 0.10283291E+02 0.10732051E+03 1.921614 1.865893 -1.305101 2.256170 0.994079 3.743093 10.747664 0.462256 1.269617 -0.711480 -0.001716 -0.032153 0.015700 0.035822 0.004065 -0.003051 -0.006742 -0.025335 0.013351 -0.015741 0.000076 0.015666 1.917028 1.552353 -0.018658 0.067261 2.316498 -0.172907 1.882232 0.000001 20 H 8.131163 19.065995 3.386322 0.114830 1.182909 0.90598003E+01 0.90751578E+02 1.776953 1.707554 -0.990345 2.404707 0.997922 3.423437 9.340519 0.506651 1.206873 -0.727322 -0.027670 0.024546 -0.011476 0.038728 -0.016897 0.002257 0.001914 -0.002938 0.013775 -0.019617 0.004952 0.014666 1.779218 1.962145 -0.322886 0.200810 1.632157 -0.189298 1.743351 -0.000005 21 H 11.276735 16.094364 5.133049 0.110825 1.222650 0.93249962E+01 0.95051783E+02 1.880215 1.779588 -1.157249 2.325688 0.995628 3.673625 10.454570 0.471816 1.273566 -0.710303 0.026502 -0.025829 0.012365 0.039018 -0.015302 0.001197 -0.001987 -0.005668 -0.006036 -0.014567 -0.002281 0.016848 1.903053 1.808895 -0.427684 0.193225 2.007395 -0.294754 1.892868 -0.000016 22 H 10.859236 16.126628 2.853764 0.107111 1.125678 0.84345997E+01 0.84944385E+02 1.854756 1.747397 -1.408517 2.203465 0.991965 3.949757 11.658207 0.448008 1.357531 -0.690012 0.017527 -0.025015 -0.018763 0.035847 -0.010414 0.002514 0.000486 -0.007930 0.014515 -0.013857 0.004864 0.008993 1.891475 1.738271 -0.376687 -0.333451 1.868570 0.386197 2.067585 0.000045 23 H 8.508096 18.988013 5.685791 0.112420 1.125117 0.82834881E+01 0.81784186E+02 1.761894 1.662657 -1.061495 2.366654 0.997481 3.535884 9.829378 0.495709 1.251479 -0.715055 -0.023512 0.023235 0.022898 0.040213 -0.013527 -0.000974 0.002825 -0.002637 -0.004379 -0.012985 -0.001803 0.014787 1.803832 1.703742 -0.258871 -0.297961 1.655779 0.371338 2.051976 0.000062 24 H 8.672078 16.191198 11.464742 0.089956 1.277897 0.99259124E+01 0.10139904E+03 1.862830 1.775562 -0.755513 2.504228 0.999099 3.490083 9.516647 0.503397 1.191056 -0.732056 -0.026680 -0.025547 -0.003444 0.037099 -0.000848 0.003989 -0.002418 0.000646 -0.031155 -0.011614 0.004288 0.007326 1.904139 2.066902 0.599532 -0.077430 2.161694 -0.062100 1.483822 0.001198 25 H 9.517201 17.280352 12.273671 0.070443 1.267459 0.10178212E+02 0.10552211E+03 1.896906 1.830465 -0.931048 2.407883 0.997200 3.794823 10.717054 0.478577 1.234476 -0.719405 0.013344 0.012305 0.030092 0.035143 -0.004009 0.003154 -0.000504 -0.001285 0.016491 -0.007167 0.000294 0.006873 1.921853 1.648355 0.079145 0.308026 1.652513 0.323372 2.464691 -0.000054 26 H 17.936935 4.343182 6.401562 0.119615 1.060753 0.74789204E+01 0.72954697E+02 1.765862 1.630662 -1.359852 2.229251 0.992868 3.826546 11.049153 0.470947 1.333276 -0.694406 -0.003442 0.017177 -0.029919 0.034670 0.007007 0.002984 -0.006489 0.010561 0.010237 -0.013495 0.006365 0.007129 1.833391 1.510836 0.110188 0.031552 1.709011 -0.520618 2.280326 0.000332 27 H 10.605692 20.878570 7.115779 0.093252 1.229418 0.91553658E+01 0.93044449E+02 1.905941 1.776065 -1.012419 2.392509 0.996693 3.670245 10.484139 0.466464 1.292032 -0.706617 -0.037285 -0.004553 -0.030355 0.048295 0.004614 0.013389 -0.009294 0.014709 0.012965 -0.019114 0.000555 0.018559 1.966583 2.387050 0.231141 0.476819 1.572877 0.068200 1.939822 0.000492 28 H 12.557944 20.055666 10.370126 0.094834 1.076883 0.74505589E+01 0.73080564E+02 1.838942 1.666891 -1.326497 2.243464 0.992926 3.933920 11.634015 0.446515 1.398482 -0.681739 0.003669 -0.021207 0.043088 0.048164 0.005735 0.006126 -0.009355 0.007096 0.036575 -0.017093 0.000617 0.016476 1.954898 1.620950 -0.001507 0.035610 1.778813 -0.577295 2.464933 0.000475 29 H 14.334390 21.351889 9.693172 0.118750 1.031149 0.74197944E+01 0.72823333E+02 1.793082 1.670877 -1.457135 2.188538 0.991995 3.926189 11.677323 0.442282 1.411004 -0.679103 0.026909 0.001881 0.019169 0.033092 0.005036 0.004661 -0.006095 0.007844 0.001732 -0.011435 0.004373 0.007061 1.854904 2.169794 0.117087 0.465950 1.514721 -0.095545 1.880196 0.000271 30 H 8.335709 18.598089 11.475610 0.340314 0.724001 0.51197281E+01 0.46448592E+02 1.486586 1.438008 -1.610971 2.177378 0.995614 3.328281 9.966658 0.445731 1.514632 -0.657821 -0.011474 0.005154 0.018078 0.022024 -0.005706 -0.004964 -0.010590 0.003860 -0.005378 -0.015168 0.005870 0.009298 1.519973 1.337486 -0.076164 -0.028084 1.710847 0.352657 1.511587 0.000303 31 H 14.977302 1.879800 1.380303 0.116501 1.265647 0.10250581E+02 0.10689856E+03 1.918708 1.863271 -1.304525 2.256912 0.994022 3.738274 10.731291 0.462432 1.270091 -0.711383 -0.001682 0.029659 0.020041 0.035835 -0.004663 -0.002004 0.005869 -0.026362 0.009199 -0.015570 0.000093 0.015477 1.914105 1.550493 0.067420 -0.017448 2.136965 0.273519 2.054858 0.000001 32 H 19.399555 11.328117 12.848150 0.114397 1.187860 0.91081580E+01 0.91370780E+02 1.783099 1.713046 -1.000045 2.400200 0.997807 3.430302 9.370617 0.505348 1.208199 -0.727017 -0.027725 -0.022174 -0.015499 0.038737 0.010259 0.013692 -0.003171 -0.005191 0.006363 -0.019577 0.004742 0.014835 1.785463 1.969500 0.337544 0.180367 1.886356 0.046828 1.500535 -0.000005 33 H 5.642604 14.326652 14.548298 0.110187 1.229175 0.93851479E+01 0.95809599E+02 1.885832 1.784457 -1.169032 2.320291 0.995437 3.682719 10.485074 0.471559 1.272338 -0.710542 0.026614 0.023737 0.015939 0.039062 0.008697 0.012834 0.003578 -0.003002 0.002170 -0.014713 -0.002311 0.017023 1.908875 1.814288 0.383272 0.275245 2.183972 0.198107 1.728366 -0.000016 34 H -0.409054 3.372337 0.133528 0.108060 1.124166 0.84258257E+01 0.84883028E+02 1.857696 1.750059 -1.424109 2.197647 0.991785 3.953093 11.691979 0.446040 1.363089 -0.688909 0.017129 -0.003785 0.030883 0.035517 0.007435 0.007627 -0.001633 -0.009675 0.007578 -0.013645 0.004664 0.008981 1.894535 1.740984 -0.100631 0.494091 1.686089 -0.279919 2.256533 0.000045 35 H 2.873970 13.358508 11.765955 0.112789 1.126222 0.82954538E+01 0.81947564E+02 1.764448 1.664951 -1.069848 2.363323 0.997459 3.538592 9.845773 0.494785 1.253124 -0.714684 -0.023282 0.008126 -0.031366 0.039899 0.005988 0.012308 0.000139 0.002411 0.010866 -0.013100 -0.001813 0.014913 1.806507 1.706143 -0.128867 0.374011 1.633676 -0.358106 2.079702 0.000061 36 H 3.037897 19.761643 11.298609 0.090132 1.278610 0.99316885E+01 0.10147392E+03 1.863649 1.776148 -0.756180 2.504251 0.999081 3.490448 9.518730 0.503278 1.191151 -0.732034 -0.026646 0.009604 0.023756 0.036967 0.003761 -0.001312 0.007729 0.009838 -0.002809 -0.011463 0.004352 0.007111 1.905066 2.067994 -0.367183 -0.481261 1.707592 0.324986 1.939611 0.001197 37 H 3.883017 19.917616 9.950911 0.069547 1.272408 0.10226332E+02 0.10613926E+03 1.901257 1.834291 -0.930619 2.407521 0.997209 3.801761 10.740379 0.478302 1.233808 -0.719549 0.013339 0.020103 -0.025998 0.035468 0.004923 0.001986 -0.003011 -0.007057 -0.002351 -0.007248 0.000346 0.006903 1.926398 1.651727 0.228161 -0.223508 1.986476 -0.515566 2.140992 -0.000053 38 H 6.668576 12.336577 8.564398 0.120240 1.058495 0.74607846E+01 0.72750483E+02 1.765204 1.630125 -1.354237 2.231912 0.992893 3.824157 11.048542 0.470291 1.335637 -0.693938 -0.003242 -0.034205 0.000055 0.034358 -0.000925 -0.007475 -0.001341 -0.002941 -0.029991 -0.013443 0.006396 0.007047 1.832671 1.510368 -0.027762 -0.111137 2.587083 0.012981 1.400563 0.000332 39 H 4.971562 13.651630 9.413696 0.093920 1.227326 0.91382053E+01 0.92845930E+02 1.905582 1.775822 -1.022365 2.388981 0.996631 3.668056 10.483690 0.465838 1.294105 -0.706186 -0.036924 -0.023896 0.018903 0.047872 0.009415 -0.010899 -0.001308 -0.003706 -0.042013 -0.019223 0.000527 0.018696 1.966189 2.386436 0.297106 -0.438374 1.788700 -0.192839 1.723429 0.000492 40 H 6.923785 16.881433 8.499187 0.094737 1.076480 0.74482385E+01 0.73058855E+02 1.839239 1.667220 -1.329320 2.242401 0.992892 3.934502 11.639327 0.446194 1.399469 -0.681556 0.003878 0.047794 -0.002975 0.048044 0.002376 -0.007940 -0.004906 -0.017740 -0.036927 -0.017099 0.000439 0.016660 1.955164 1.621336 0.031549 -0.016500 2.793541 -0.008476 1.450614 0.000474 41 H 8.700240 15.647058 7.715100 0.118190 1.035436 0.74530778E+01 0.73176568E+02 1.791907 1.669827 -1.452896 2.189120 0.991983 3.926614 11.651905 0.444663 1.402939 -0.680591 0.027292 0.015860 -0.011074 0.033452 0.001467 -0.006936 0.000927 -0.001296 -0.024844 -0.011622 0.004516 0.007106 1.853646 2.168320 0.344704 -0.334024 1.870197 -0.110362 1.522421 0.000271 42 H 2.701536 18.567603 9.208746 0.341104 0.721503 0.50992728E+01 0.46228854E+02 1.484882 1.436548 -1.611262 2.177639 0.995520 3.324548 9.960331 0.445182 1.517621 -0.657324 -0.011241 0.013029 -0.013381 0.021799 -0.001437 0.007537 0.005557 -0.004507 -0.030744 -0.015105 0.005976 0.009129 1.518145 1.336174 0.013806 0.079770 1.254830 -0.089712 1.963432 0.000303 43 H 16.010616 8.708775 13.208364 0.115810 1.268952 0.10283349E+02 0.10732113E+03 1.921613 1.865891 -1.305084 2.256175 0.994079 3.743090 10.747613 0.462260 1.269606 -0.711482 0.001717 -0.002480 -0.035696 0.035823 0.000608 -0.005045 -0.000777 -0.014999 0.044353 -0.015740 0.000073 0.015667 1.917027 1.552351 -0.048921 0.049786 1.841050 0.101592 2.357680 0.000001 44 H 17.222515 12.465682 14.818458 0.114831 1.182901 0.90597268E+01 0.90750691E+02 1.776948 1.707550 -0.990360 2.404704 0.997921 3.423423 9.340484 0.506650 1.206877 -0.727322 0.027670 0.002333 0.026995 0.038727 0.006494 0.015762 -0.001390 -0.008658 -0.003393 -0.019618 0.004952 0.014666 1.779212 1.962137 -0.012461 0.380030 1.551613 -0.142795 1.823888 -0.000005 45 H 14.076949 12.492564 11.371583 0.110825 1.222649 0.93249789E+01 0.95051508E+02 1.880208 1.779582 -1.157217 2.325705 0.995628 3.673620 10.454531 0.471819 1.273560 -0.710304 -0.026502 -0.002206 -0.028551 0.039018 0.006615 0.013852 0.001541 0.000443 0.012293 -0.014567 -0.002282 0.016849 1.903046 1.808888 0.046506 0.466994 1.666231 -0.097782 2.234019 -0.000016 46 H 14.494452 10.534783 12.539173 0.107104 1.125767 0.84353745E+01 0.84953615E+02 1.854797 1.747431 -1.408681 2.203383 0.991962 3.949875 11.658418 0.448024 1.357460 -0.690026 -0.017526 -0.028757 -0.012283 0.035847 0.003030 0.010276 -0.001184 -0.010819 0.005842 -0.013858 0.004864 0.008993 1.891519 1.738307 0.477140 0.159500 2.352352 0.106927 1.583897 0.000045 47 H 16.845577 14.418084 13.601183 0.112408 1.125133 0.82836219E+01 0.81785884E+02 1.761916 1.662675 -1.061454 2.366669 0.997481 3.535919 9.829516 0.495704 1.251486 -0.715054 0.023514 0.031459 0.008680 0.040223 0.007607 0.011227 0.002932 -0.002446 -0.003809 -0.012982 -0.001806 0.014787 1.803857 1.703760 0.387490 0.075210 2.274556 0.014110 1.433254 0.000062 48 H -0.220907 18.024369 8.289580 0.089963 1.277888 0.99258188E+01 0.10139781E+03 1.862818 1.775552 -0.755561 2.504209 0.999099 3.490052 9.516537 0.503399 1.191054 -0.732057 0.026680 -0.015758 -0.020403 0.037100 -0.003029 0.002729 0.005396 0.014180 0.009445 -0.011613 0.004287 0.007326 1.904127 2.066890 -0.232707 -0.557919 1.599500 0.262473 2.045989 0.001198 49 H -1.066036 19.269500 8.828348 0.070444 1.267447 0.10178080E+02 0.10552032E+03 1.896887 1.830448 -0.931002 2.407903 0.997200 3.794800 10.716939 0.478581 1.234469 -0.719407 -0.013347 0.032214 -0.004390 0.035145 -0.000728 0.005049 -0.003545 -0.006550 0.000694 -0.007168 0.000293 0.006874 1.921833 1.648341 -0.306327 0.085472 2.541663 -0.189998 1.575496 -0.000054 50 H 7.416788 7.715500 0.560505 0.119611 1.060768 0.74790439E+01 0.72956074E+02 1.765865 1.630664 -1.359841 2.229252 0.992868 3.826556 11.049131 0.470952 1.333259 -0.694410 0.003442 -0.017323 0.029837 0.034673 -0.006087 -0.004577 -0.007746 0.008379 0.003695 -0.013493 0.006364 0.007129 1.833394 1.510838 -0.082420 -0.079647 1.686628 -0.507695 2.302715 0.000332 51 H 14.747971 16.601769 14.523455 0.093251 1.229423 0.91554127E+01 0.93045064E+02 1.905948 1.776071 -1.012389 2.392523 0.996692 3.670252 10.484174 0.466462 1.292034 -0.706617 0.037285 -0.028564 0.011235 0.048294 -0.013902 0.002699 -0.010639 0.012376 0.005975 -0.019112 0.000553 0.018559 1.966591 2.387062 -0.528511 0.038240 1.907154 -0.124795 1.605557 0.000492 52 H 12.795716 19.008652 12.183617 0.094833 1.076888 0.74506084E+01 0.73081186E+02 1.838948 1.666897 -1.326497 2.243462 0.992926 3.933939 11.634090 0.446514 1.398483 -0.681739 -0.003669 0.026711 -0.039910 0.048164 -0.008172 -0.001903 -0.014133 -0.001180 0.011748 -0.017093 0.000617 0.016476 1.954905 1.620957 -0.030086 0.019111 1.793451 -0.585744 2.450306 0.000475 53 H 11.019267 19.070510 13.644657 0.118754 1.031134 0.74196669E+01 0.72821882E+02 1.793077 1.670873 -1.457125 2.188546 0.991995 3.926171 11.677312 0.442278 1.411021 -0.679100 -0.026909 0.017541 -0.007956 0.033092 -0.006553 -0.002030 -0.005120 0.009531 0.006795 -0.011433 0.004373 0.007060 1.854899 2.169789 -0.462066 0.131579 1.706077 -0.206026 1.688830 0.000271 54 H 0.115454 19.237234 10.368573 0.340318 0.723981 0.51195537E+01 0.46446628E+02 1.486561 1.437986 -1.610998 2.177363 0.995613 3.328231 9.966476 0.445734 1.514637 -0.657820 0.011479 0.018233 -0.004574 0.022026 0.007152 0.002461 -0.004965 0.013602 0.023841 -0.015167 0.005870 0.009297 1.519947 1.337465 0.062399 0.051916 1.866774 0.262601 1.355601 0.000303 55 H 10.376439 2.135278 0.937798 0.116500 1.265635 0.10250471E+02 0.10689716E+03 1.918696 1.863262 -1.304520 2.256912 0.994023 3.738282 10.731314 0.462433 1.270092 -0.711382 0.001681 0.032186 0.015666 0.035835 0.004067 0.003037 0.006651 -0.025012 0.013259 -0.015572 0.000093 0.015479 1.914094 1.550488 -0.018602 -0.067112 2.312240 0.172304 1.879554 0.000001 56 H 5.954130 16.790877 3.386322 0.114403 1.187856 0.91081261E+01 0.91370490E+02 1.783105 1.713050 -1.000025 2.400211 0.997808 3.430293 9.370631 0.505343 1.208210 -0.727014 0.027723 -0.024509 -0.011453 0.038735 -0.016985 -0.002038 -0.001840 -0.002887 0.013283 -0.019574 0.004742 0.014833 1.785469 1.969509 -0.324977 -0.202137 1.637549 0.190480 1.749349 -0.000005 57 H 2.808568 19.762520 5.133049 0.110188 1.229220 0.93855579E+01 0.95814555E+02 1.885851 1.784474 -1.169100 2.320257 0.995436 3.682766 10.485151 0.471566 1.272307 -0.710549 -0.026616 0.025671 0.012589 0.039063 -0.015463 -0.001116 0.001969 -0.005787 -0.006191 -0.014712 -0.002311 0.017023 1.908896 1.814307 -0.430013 -0.194303 2.013857 0.296342 1.898523 -0.000016 58 H 8.860292 1.801816 2.853764 0.108058 1.124181 0.84259636E+01 0.84884736E+02 1.857708 1.750071 -1.424118 2.197643 0.991785 3.953120 11.692068 0.446039 1.363085 -0.688910 -0.017129 0.024852 -0.018721 0.035517 -0.010323 -0.002626 -0.000364 -0.007475 0.014181 -0.013647 0.004665 0.008982 1.894547 1.740996 -0.377582 0.334199 1.871513 -0.386970 2.071133 0.000045 59 H 5.577211 16.868874 5.685791 0.112783 1.126205 0.82953069E+01 0.81945701E+02 1.764429 1.664935 -1.069805 2.363344 0.997458 3.538561 9.845643 0.494788 1.253122 -0.714684 0.023283 -0.023101 0.022723 0.039901 -0.013652 0.000967 -0.002806 -0.002690 -0.004432 -0.013099 -0.001813 0.014912 1.806486 1.706126 -0.259462 0.298601 1.658044 -0.372176 2.055288 0.000061 60 H 5.413262 19.665727 11.464742 0.090133 1.278598 0.99315628E+01 0.10147246E+03 1.863651 1.776148 -0.756093 2.504287 0.999081 3.490430 9.518714 0.503273 1.191164 -0.732030 0.026644 0.025377 -0.003559 0.036967 -0.000744 -0.003915 0.002345 0.000507 -0.030798 -0.011465 0.004352 0.007113 1.905068 2.067996 0.600382 0.077355 2.163061 0.062022 1.484149 0.001197 61 H 4.568144 18.576577 12.273671 0.069544 1.272501 0.10227259E+02 0.10615120E+03 1.901339 1.834364 -0.930596 2.407529 0.997208 3.801893 10.740841 0.478296 1.233796 -0.719551 -0.013339 -0.012466 0.030408 0.035468 -0.004180 -0.003271 0.000533 -0.000923 0.016059 -0.007247 0.000343 0.006905 1.926483 1.651792 0.079489 -0.309371 1.655931 -0.324710 2.471727 -0.000053 62 H 1.782615 13.585285 6.401562 0.120239 1.058502 0.74608276E+01 0.72750840E+02 1.765194 1.630116 -1.354222 2.231917 0.992893 3.824140 11.048405 0.470299 1.335615 -0.693943 0.003244 -0.017055 -0.029649 0.034358 0.006937 -0.002936 0.006459 0.010570 0.010538 -0.013443 0.006395 0.007048 1.832661 1.510360 0.110127 -0.031527 1.708428 0.520267 2.279194 0.000332 63 H 3.479622 14.978326 7.115779 0.093916 1.227310 0.91380572E+01 0.92844016E+02 1.905564 1.775807 -1.022361 2.388984 0.996633 3.668032 10.483586 0.465840 1.294104 -0.706187 0.036926 0.004423 -0.030146 0.047874 0.004731 -0.013604 0.009247 0.014569 0.012821 -0.019224 0.000528 0.018696 1.966170 2.386411 0.231086 -0.476481 1.572731 -0.068154 1.939367 0.000492 64 H 1.527390 15.801251 10.370126 0.094731 1.076518 0.74485583E+01 0.73062784E+02 1.839280 1.667254 -1.329333 2.242388 0.992892 3.934590 11.639655 0.446190 1.399466 -0.681556 -0.003881 0.021322 0.042877 0.048043 0.005687 -0.006026 0.009382 0.007012 0.037320 -0.017098 0.000439 0.016659 1.955209 1.621370 -0.001486 -0.035575 1.779048 0.577289 2.465208 0.000474 65 H 16.653440 14.505024 9.693172 0.118189 1.035444 0.74531652E+01 0.73177846E+02 1.791937 1.669853 -1.452890 2.189121 0.991984 3.926663 11.652191 0.444652 1.402966 -0.680586 -0.027292 -0.001659 0.019273 0.033452 0.005273 -0.004738 0.006122 0.007703 0.002154 -0.011621 0.004515 0.007106 1.853678 2.168363 0.116923 -0.465547 1.513813 0.095414 1.878859 0.000271 66 H 5.749632 17.258836 11.475610 0.341106 0.721488 0.50991694E+01 0.46227851E+02 1.484886 1.436552 -1.611043 2.177734 0.995527 3.324557 9.960470 0.445171 1.517661 -0.657318 0.011244 -0.005075 0.017970 0.021796 -0.005808 0.005010 0.010411 0.003900 -0.005515 -0.015102 0.005972 0.009130 1.518149 1.336180 -0.075985 0.027928 1.708590 -0.351689 1.509678 0.000304 67 H 4.742217 16.048634 1.380303 0.116194 1.269699 0.10292239E+02 0.10744666E+03 1.923107 1.867278 -1.309347 2.254410 0.993991 3.744126 10.755346 0.461832 1.270396 -0.711308 0.001803 -0.029531 0.019806 0.035604 -0.004605 0.002120 -0.006027 -0.026600 0.009217 -0.015680 -0.000009 0.015689 1.918536 1.553382 0.067623 0.017502 2.142322 -0.274774 2.059903 0.000001 68 H 11.588294 24.528816 12.848150 0.114306 1.188229 0.91123109E+01 0.91430518E+02 1.784134 1.713984 -1.002159 2.399481 0.997722 3.431224 9.376628 0.504925 1.208972 -0.726840 0.027538 0.022019 -0.015915 0.038684 0.010598 -0.013585 0.003218 -0.005120 0.006349 -0.019721 0.004816 0.014905 1.786502 1.970755 0.337932 -0.180522 1.887496 -0.046895 1.501254 -0.000005 69 H 8.442755 21.530293 14.548298 0.110021 1.227185 0.93661874E+01 0.95565387E+02 1.883767 1.782634 -1.165796 2.321659 0.995457 3.679689 10.472841 0.471819 1.272309 -0.710564 -0.026648 -0.023824 0.016346 0.039305 0.008539 -0.012724 -0.003561 -0.003127 0.001971 -0.014583 -0.002236 0.016819 1.906749 1.812344 0.382582 -0.274725 2.181345 -0.197747 1.726558 -0.000016 70 H 3.226066 14.556089 0.133528 0.107613 1.126166 0.84402545E+01 0.85022688E+02 1.855778 1.748330 -1.415258 2.200580 0.991848 3.951868 11.669090 0.447717 1.358072 -0.689886 -0.017257 0.003759 0.030864 0.035560 0.007513 -0.007765 0.001629 -0.009908 0.007951 -0.013878 0.004758 0.009120 1.892531 1.739207 -0.100482 -0.493339 1.684308 0.279486 2.254078 0.000045 71 H 11.211373 22.498419 11.765955 0.112768 1.125598 0.82926131E+01 0.81941441E+02 1.766723 1.666994 -1.081339 2.359045 0.997349 3.539530 9.861079 0.493272 1.256631 -0.713932 0.023598 -0.007904 -0.031443 0.040100 0.006006 -0.012197 -0.000229 0.001871 0.010710 -0.013077 -0.001650 0.014727 1.808884 1.708310 -0.129120 -0.374698 1.635798 0.358840 2.082545 0.000061 72 H 11.047443 16.095280 11.298609 0.089920 1.278107 0.99260584E+01 0.10140146E+03 1.863209 1.775685 -0.758603 2.503278 0.999095 3.489683 9.515770 0.503330 1.191204 -0.732029 0.026792 -0.009707 0.023825 0.037144 0.003827 0.001121 -0.007721 0.009865 -0.002597 -0.011435 0.004185 0.007250 1.904635 2.067515 -0.367082 0.481273 1.707101 -0.324967 1.939289 0.001198 73 H 10.202314 15.939299 9.950911 0.069708 1.271860 0.10222281E+02 0.10610385E+03 1.902182 1.835138 -0.936927 2.405404 0.997251 3.801209 10.744826 0.477641 1.235437 -0.719195 -0.013157 -0.019938 -0.025920 0.035249 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16.786984 7.655454 5.157892 0.340317 0.723992 0.51196544E+01 0.46447777E+02 1.486575 1.438000 -1.611026 2.177347 0.995613 3.328269 9.966620 0.445732 1.514636 -0.657820 -0.011478 -0.018234 0.004574 0.022026 0.007152 0.002461 -0.004965 0.013601 0.023842 -0.015167 0.005870 0.009298 1.519962 1.337478 0.062399 0.051916 1.866792 0.262605 1.355615 0.000303 127 H 6.525999 24.757410 14.588667 0.116500 1.265635 0.10250476E+02 0.10689722E+03 1.918696 1.863262 -1.304523 2.256910 0.994023 3.738282 10.731312 0.462433 1.270091 -0.711383 -0.001681 -0.032186 -0.015666 0.035835 0.004067 0.003037 0.006651 -0.025012 0.013259 -0.015572 0.000093 0.015479 1.914094 1.550488 -0.018602 -0.067112 2.312239 0.172304 1.879554 0.000001 128 H 10.948308 10.101811 12.140143 0.114401 1.187867 0.91082440E+01 0.91372004E+02 1.783119 1.713064 -1.000035 2.400205 0.997808 3.430315 9.370720 0.505340 1.208213 -0.727014 -0.027723 0.024509 0.011453 0.038735 -0.016985 -0.002038 -0.001840 -0.002886 0.013283 -0.019574 0.004742 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1.630111 -1.354223 2.231917 0.992893 3.824129 11.048365 0.470299 1.335615 -0.693943 -0.003244 0.017055 0.029649 0.034358 0.006937 -0.002936 0.006459 0.010569 0.010537 -0.013443 0.006395 0.007048 1.832655 1.510356 0.110126 -0.031527 1.708423 0.520264 2.279185 0.000332 135 H 13.422816 11.914362 8.410686 0.093917 1.227307 0.91380310E+01 0.92843674E+02 1.905560 1.775804 -1.022345 2.388991 0.996633 3.668028 10.483567 0.465841 1.294102 -0.706187 -0.036926 -0.004423 0.030146 0.047874 0.004731 -0.013603 0.009248 0.014568 0.012822 -0.019225 0.000529 0.018696 1.966165 2.386405 0.231085 -0.476479 1.572728 -0.068154 1.939363 0.000493 136 H 15.375048 11.091437 5.156339 0.094733 1.076513 0.74485216E+01 0.73062324E+02 1.839273 1.667249 -1.329324 2.242393 0.992892 3.934580 11.639612 0.446191 1.399465 -0.681557 0.003881 -0.021322 -0.042877 0.048043 0.005688 -0.006027 0.009383 0.007013 0.037321 -0.017100 0.000440 0.016660 1.955201 1.621366 -0.001486 -0.035575 1.779042 0.577284 2.465196 0.000475 137 H 0.248998 12.387664 5.833293 0.118191 1.035441 0.74531382E+01 0.73177527E+02 1.791935 1.669851 -1.452892 2.189121 0.991984 3.926658 11.652178 0.444652 1.402968 -0.680585 0.027292 0.001659 -0.019273 0.033452 0.005273 -0.004738 0.006122 0.007703 0.002155 -0.011621 0.004515 0.007105 1.853676 2.168360 0.116923 -0.465546 1.513811 0.095414 1.878856 0.000271 138 H 11.152806 9.633852 4.050855 0.341105 0.721500 0.50992646E+01 0.46228916E+02 1.484899 1.436563 -1.611041 2.177731 0.995528 3.324583 9.960559 0.445171 1.517655 -0.657318 -0.011242 0.005077 -0.017969 0.021796 -0.005808 0.005009 0.010411 0.003900 -0.005515 -0.015102 0.005972 0.009130 1.518164 1.336188 -0.075988 0.027930 1.708609 -0.351699 1.509694 0.000302 139 H 12.160221 10.844054 14.146162 0.116194 1.269706 0.10292305E+02 0.10744754E+03 1.923115 1.867284 -1.309354 2.254406 0.993991 3.744138 10.755396 0.461831 1.270397 -0.711308 -0.001803 0.029531 -0.019806 0.035604 -0.004605 0.002120 -0.006027 -0.026600 0.009217 -0.015679 -0.000009 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0.10425625E+05 8.980908 7.004482 0.150651 2.014761 0.999462 29.398687 84.741968 0.622799 0.416600 -1.063888 0.005772 -0.018724 -0.020178 0.028126 -0.002856 -0.018448 0.012863 -0.002319 -0.052288 -0.029849 0.006271 0.023578 10.229389 7.565005 -2.020184 1.205656 6.574864 0.171378 16.548297 -0.000029 176 C 9.268733 16.975656 11.365838 0.011172 20.620810 0.31485066E+03 0.68714016E+04 6.558435 5.882751 0.193012 2.084386 0.999278 26.351152 74.499223 0.680891 0.412181 -1.060259 -0.026886 0.077489 -0.092213 0.123412 -0.028255 0.024693 -0.030333 0.003511 -0.025804 -0.033915 -0.022083 0.055997 6.864411 7.557368 -0.378869 -0.471692 6.859640 0.007238 6.176225 0.001856 177 C 12.393973 21.806905 7.225706 -0.178487 35.763001 0.45481295E+03 0.10825206E+05 9.489243 7.157861 0.054131 1.993347 0.999201 29.728851 86.287649 0.609169 0.422440 -1.059283 -0.001463 -0.005155 0.011212 0.012427 -0.015739 -0.007505 -0.001680 -0.027129 0.027939 -0.026995 0.010440 0.016555 10.953537 13.300824 4.625511 -0.100643 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0.75167507E+04 8.297302 6.291893 0.041760 2.043283 0.999070 25.873888 73.929543 0.627710 0.438991 -1.043224 -0.028450 -0.037847 0.015901 0.049946 0.014062 0.033588 -0.003582 -0.011128 0.101480 -0.044329 -0.005295 0.049625 9.678287 11.897973 -1.189500 -2.810716 11.512421 0.333486 5.624468 -0.004549 195 C 7.932869 15.196338 8.050162 -0.178524 35.435823 0.44099804E+03 0.10429877E+05 9.444290 7.043721 0.134513 2.025252 0.999144 29.480615 85.673790 0.613853 0.421890 -1.058194 -0.009585 0.002258 0.005138 0.011107 0.012255 0.005786 -0.002005 0.029234 0.072620 -0.031448 0.005772 0.025676 11.133103 12.333134 -2.482024 -3.065053 14.984195 1.273629 6.081979 0.002490 196 C 15.065736 14.962384 11.696397 0.569589 24.121624 0.26473641E+03 0.55744049E+04 7.757084 5.799399 -0.123305 2.005614 0.999439 23.163593 65.925157 0.610573 0.476413 -1.014895 -0.010488 0.060158 -0.018527 0.063814 -0.009594 -0.057304 0.031389 0.046726 0.102202 -0.055673 -0.030923 0.086596 9.243410 6.888669 -0.031101 1.891646 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16.343576 13.634432 13.404929 -0.102126 33.293769 0.44162478E+03 0.10425300E+05 8.980724 7.004340 0.150606 2.014745 0.999462 29.398408 84.740412 0.622814 0.416593 -1.063894 -0.005770 -0.026831 -0.006132 0.028121 0.017411 -0.006762 0.018245 0.007042 -0.024316 -0.029855 0.006274 0.023582 10.229172 7.564847 -0.033998 2.352312 14.203031 -4.232819 8.919639 -0.000028 206 C -0.817565 18.330947 9.018392 0.011170 20.620842 0.31485150E+03 0.68714279E+04 6.558458 5.882775 0.192919 2.084356 0.999278 26.351205 74.499531 0.680887 0.412183 -1.060257 0.026882 -0.041113 0.113212 0.123409 -0.007249 0.036824 -0.010340 0.038137 0.078067 -0.033910 -0.022090 0.056000 6.864431 7.557396 0.597934 0.092264 6.353361 0.299545 6.682536 0.001855 207 C 12.959687 17.161138 15.272452 -0.178479 35.762828 0.45481089E+03 0.10825148E+05 9.489230 7.157862 0.054118 1.993344 0.999201 29.728748 86.287372 0.609167 0.422442 -1.059281 0.001464 0.007129 -0.010064 0.012420 0.014364 0.009870 -0.001021 -0.025974 0.031378 -0.026986 0.010443 0.016543 10.953509 13.300786 -2.225614 -4.056075 7.345449 -2.365392 12.214292 0.002501 208 C 13.978905 17.124830 14.333877 0.087181 27.219428 0.33048226E+03 0.72806671E+04 7.930972 6.100355 0.242235 2.093680 0.999806 26.040299 73.314430 0.658400 0.422273 -1.056730 -0.025257 0.022406 -0.034370 0.048179 -0.002825 0.032257 0.016839 -0.035527 -0.041747 -0.047477 0.013626 0.033851 9.025744 10.433391 -1.619994 -2.942262 6.531414 -2.176940 10.112428 -0.004295 209 C 12.848118 18.500922 12.985714 0.118431 28.170457 0.33799587E+03 0.75114894E+04 8.293686 6.289215 0.044674 2.044397 0.999144 25.866784 73.891453 0.628028 0.438847 -1.043358 0.028297 -0.032851 0.025018 0.050057 0.022205 0.028968 0.018285 -0.046046 -0.009896 -0.043576 -0.006153 0.049728 9.673987 11.891996 -1.838949 -2.434396 6.804843 -2.381224 10.325122 -0.004536 210 C 11.786643 18.554979 13.867462 -0.179605 35.468122 0.44156689E+03 0.10446517E+05 9.447987 7.046170 0.137092 2.025761 0.999149 29.495815 85.726227 0.614031 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0.48736504E+03 0.11858918E+05 9.445247 7.450194 -0.077067 1.935673 0.998616 31.386417 93.563518 0.589391 0.427083 -1.051340 -0.006560 -0.016643 -0.001692 0.017969 0.007286 -0.000162 0.026521 0.004905 -0.089334 -0.042750 0.013835 0.028915 10.794586 5.207119 -0.088718 -0.178735 11.361859 -3.315797 15.814781 -0.000014 214 C 5.305072 17.389509 3.735357 -0.150645 34.333140 0.45262560E+03 0.10752740E+05 9.171010 7.091314 0.156500 2.016731 0.999691 29.853282 86.371679 0.618843 0.416625 -1.063694 -0.008767 0.007376 0.022715 0.025441 -0.015558 -0.004169 0.017299 -0.002456 -0.056827 -0.027148 -0.003056 0.030204 10.536145 7.976489 -1.948175 0.130021 6.353521 -0.850571 17.278424 -0.000071 215 C 3.442413 19.148022 4.783238 -0.108852 34.629597 0.43984738E+03 0.10419396E+05 9.321701 7.050186 0.005641 1.968093 0.999750 29.933104 87.703884 0.610148 0.423770 -1.054631 0.011289 -0.019316 -0.022280 0.031574 -0.007525 -0.006291 0.009563 0.002760 -0.083177 -0.030342 0.006474 0.023868 10.782536 6.697299 -2.351504 0.223395 7.903143 -0.603933 17.747166 0.000502 216 C 4.732068 18.073919 1.391016 0.091543 36.806115 0.42281805E+03 0.98649822E+04 9.808364 6.968141 -0.165241 1.957718 0.999269 26.857845 76.752361 0.609610 0.430637 -1.056005 -0.006794 0.001716 -0.008810 0.011257 -0.014955 0.007210 -0.001759 0.014077 0.034810 -0.022503 0.004220 0.018283 12.236714 5.270011 0.027708 -0.556032 11.126671 0.251150 20.313460 0.000016 217 C 0.552116 13.889984 7.973616 0.108559 34.184187 0.36894176E+03 0.82829483E+04 9.191726 6.416942 0.008231 2.023725 0.999147 25.464749 70.362488 0.651852 0.418533 -1.068263 0.000095 -0.000492 -0.002035 0.002095 -0.003032 0.005448 -0.006464 -0.003294 -0.006063 -0.007964 -0.002253 0.010216 11.477670 13.678003 5.707567 1.466970 10.125225 4.472079 10.629783 -0.005982 218 C 4.591781 18.220757 2.863546 0.076477 36.230357 0.42545981E+03 0.99185008E+04 9.649836 6.950457 -0.131529 1.968118 0.999301 26.786816 75.926689 0.617048 0.425794 -1.061514 -0.003312 -0.002126 0.002823 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224 C 1.579787 15.360478 9.529368 0.118080 28.181796 0.33817100E+03 0.75167120E+04 8.297320 6.291897 0.041766 2.043285 0.999070 25.873890 73.929771 0.627706 0.438993 -1.043221 0.028450 -0.005153 -0.040729 0.049948 -0.036117 0.004625 -0.021361 -0.041913 0.009138 -0.044327 -0.005306 0.049633 9.678312 11.897989 3.028906 -0.375229 7.385300 2.716332 9.751648 -0.004547 225 C 0.518312 14.569833 9.135306 -0.178528 35.435824 0.44099780E+03 0.10429868E+05 9.444275 7.043703 0.134471 2.025241 0.999144 29.480625 85.673771 0.613856 0.421888 -1.058195 0.009581 0.005571 -0.000614 0.011100 -0.011140 -0.007709 -0.023049 -0.007225 -0.036749 -0.031438 0.005763 0.025675 11.133088 12.333119 3.895421 0.616953 9.410545 4.491596 11.655601 0.002487 226 C 9.431549 20.576672 12.246965 0.568804 24.143599 0.26503221E+03 0.55818992E+04 7.759567 5.801274 -0.121696 2.005990 0.999419 23.175636 65.955624 0.610722 0.476189 -1.015067 -0.010977 -0.046321 -0.042693 0.063944 -0.044661 0.037046 -0.048153 0.018749 0.014115 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0.023802 10.749373 7.288623 -2.640662 0.795758 7.793927 -0.610065 17.165570 0.000269 265 C 7.892338 8.466464 10.421208 -0.102140 33.294250 0.44163316E+03 0.10425565E+05 8.980892 7.004473 0.150642 2.014761 0.999462 29.398582 84.741639 0.622799 0.416601 -1.063887 -0.005770 0.018724 0.020177 0.028125 -0.002854 -0.018448 0.012861 -0.002318 -0.052285 -0.029848 0.006272 0.023576 10.229371 7.564994 -2.020179 1.205656 6.574851 0.171375 16.548267 -0.000030 266 C 7.633705 9.917032 4.160627 0.011175 20.620749 0.31484958E+03 0.68713717E+04 6.558422 5.882742 0.193026 2.084391 0.999278 26.351091 74.498995 0.680892 0.412181 -1.060259 0.026887 -0.077487 0.092213 0.123412 -0.028257 0.024693 -0.030334 0.003512 -0.025806 -0.033916 -0.022083 0.055999 6.864396 7.557345 -0.378871 -0.471692 6.859629 0.007238 6.176214 0.001855 267 C 4.508465 5.085783 8.300759 -0.178493 35.763202 0.45481595E+03 0.10825299E+05 9.489290 7.157894 0.054116 1.993342 0.999201 29.728951 86.288109 0.609166 0.422441 -1.059282 0.001462 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9.448069 7.046220 0.137038 2.025745 0.999149 29.495918 85.726918 0.614023 0.421643 -1.058365 0.009811 0.005674 0.000557 0.011347 -0.011151 0.007845 0.022908 -0.006473 -0.038204 -0.031655 0.006275 0.025380 11.137778 12.337498 3.897182 -0.616898 9.414598 -4.493745 11.661238 0.002485 271 C 12.248641 11.612431 3.279500 0.566779 24.182374 0.26553701E+03 0.55951875E+04 7.766741 5.806000 -0.126550 2.004073 0.999441 23.202088 66.046412 0.610599 0.476058 -1.015138 -0.011398 -0.045976 0.041913 0.063249 -0.044803 -0.036876 0.048319 0.018098 0.014444 -0.055874 -0.030883 0.086757 9.255419 6.896254 1.655259 0.920189 11.194127 -4.150005 9.675876 0.000706 272 C 12.559640 12.863743 2.500848 -0.040564 38.810514 0.46254229E+03 0.10977112E+05 9.970654 7.152980 -0.009523 1.993166 0.999386 27.867268 78.907340 0.622179 0.414814 -1.071732 0.007013 0.042580 -0.020298 0.047689 -0.003365 0.001953 -0.001641 0.017609 -0.026870 -0.009514 -0.004604 0.014118 12.304790 7.531287 2.066437 1.381090 16.725927 -6.680223 12.657157 0.003683 273 C 1.918374 25.779061 14.705891 -0.206541 35.087370 0.48734798E+03 0.11858375E+05 9.444978 7.449999 -0.076907 1.935727 0.998618 31.385806 93.560545 0.589407 0.427075 -1.051347 -0.006558 0.009789 0.013571 0.017972 -0.003497 -0.006391 0.031536 0.013602 -0.063261 -0.042748 0.013840 0.028909 10.794260 5.206978 0.199125 -0.012542 11.829646 -3.585893 15.346156 -0.000013 274 C -3.146172 14.962981 2.334404 -0.150636 34.333413 0.45262897E+03 0.10752844E+05 9.171063 7.091346 0.156528 2.016736 0.999691 29.853452 86.372343 0.618841 0.416626 -1.063693 -0.008753 -0.023356 0.004978 0.025434 0.011395 0.011379 0.021477 0.004778 -0.035088 -0.027138 -0.003060 0.030198 10.536216 7.976512 0.861493 1.752190 13.810661 -5.155981 9.821475 -0.000074 275 C 11.893677 13.176231 1.335431 -0.108848 34.629464 0.43984487E+03 0.10419325E+05 9.321684 7.050168 0.005638 1.968096 0.999750 29.933036 87.703725 0.610148 0.423770 -1.054631 0.011288 0.028948 0.005584 0.031569 0.009220 0.003375 0.022193 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0.012968 20.576172 0.31389711E+03 0.68450535E+04 6.547044 5.871884 0.196254 2.085835 0.999287 26.311703 74.345399 0.681895 0.411907 -1.060488 0.025675 0.118514 0.022306 0.123297 0.036468 0.012195 0.020158 -0.014073 -0.080366 -0.034306 -0.022723 0.057029 6.852679 7.542573 -0.218154 0.560074 6.330370 0.289754 6.685095 0.001854 282 C 10.142593 13.610028 6.971693 -0.178893 35.776324 0.45501169E+03 0.10831422E+05 9.492423 7.159844 0.053113 1.992957 0.999213 29.733815 86.315853 0.609014 0.422489 -1.059222 0.001348 -0.012804 0.000436 0.012882 0.001661 0.017894 0.001388 -0.027968 0.022007 -0.027000 0.009757 0.017243 10.957749 13.307787 -2.402285 -3.957769 13.048889 0.926705 6.516572 0.002502 283 C 11.161815 12.815349 6.470965 0.085824 27.262646 0.33113352E+03 0.72988702E+04 7.939676 6.106527 0.241733 2.093197 0.999826 26.067490 73.419051 0.658017 0.422296 -1.056677 -0.025138 -0.041297 0.001850 0.048382 0.029250 0.013800 -0.007893 0.007406 0.090973 -0.047568 0.013077 0.034492 9.036193 10.445994 -1.742039 -2.877826 11.115318 0.463258 5.547266 -0.004293 284 C 10.031047 10.959759 6.988617 0.118061 28.182329 0.33817953E+03 0.75169426E+04 8.297392 6.291956 0.041761 2.043279 0.999070 25.874180 73.930597 0.627707 0.438991 -1.043223 0.028451 0.037849 -0.015900 0.049948 0.014062 0.033585 -0.003583 -0.011130 0.101449 -0.044325 -0.005289 0.049614 9.678396 11.898115 -1.189513 -2.810751 11.512548 0.333488 5.624526 -0.004526 285 C 8.969569 11.696350 7.476303 -0.178526 35.435939 0.44099977E+03 0.10429930E+05 9.444311 7.043735 0.134505 2.025249 0.999144 29.480696 85.674119 0.613853 0.421890 -1.058194 0.009586 -0.002259 -0.005139 0.011109 0.012257 0.005783 -0.002004 0.029230 0.072622 -0.031449 0.005773 0.025676 11.133128 12.333157 -2.482035 -3.065057 14.984237 1.273633 6.081991 0.002479 286 C 1.836702 11.930304 3.830068 0.569592 24.121519 0.26473507E+03 0.55743705E+04 7.757068 5.799389 -0.123315 2.005612 0.999439 23.163542 65.925014 0.610573 0.476414 -1.014894 0.010488 -0.060159 0.018526 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0.152681 2.015382 0.999697 29.878096 86.477972 0.618071 0.416919 -1.063465 0.009055 -0.016060 0.017903 0.025699 0.003885 0.015309 0.004630 0.034161 0.054123 -0.026759 -0.003044 0.029803 10.550441 7.984459 1.088791 1.620187 15.309532 -4.314052 8.357331 -0.000074 290 C 2.191643 14.395819 3.447807 -0.110529 34.697427 0.44102135E+03 0.10453898E+05 9.332885 7.059446 0.002966 1.966775 0.999732 29.967134 87.824252 0.609782 0.423753 -1.054669 -0.011176 0.008853 -0.027665 0.031123 -0.001805 0.009036 0.012604 0.040701 0.032045 -0.030080 0.006984 0.023096 10.795471 6.703120 1.370451 1.924174 15.831910 -3.968111 9.851382 0.000503 291 C 0.901965 16.796517 0.821505 0.090081 36.845453 0.42335630E+03 0.98803908E+04 9.813382 6.971060 -0.161939 1.958470 0.999279 26.876973 76.810697 0.609698 0.430450 -1.056151 0.006375 0.008025 -0.003933 0.010977 0.014090 0.009208 -0.009907 -0.004607 -0.024283 -0.022665 0.004217 0.018448 12.243632 5.272569 -0.495614 0.253783 17.811308 -4.107475 13.647018 0.000016 292 C 5.081983 9.003836 0.489394 0.108712 34.171395 0.36879793E+03 0.82788071E+04 9.189064 6.415656 0.008056 2.023706 0.999172 25.459171 70.340283 0.651931 0.418528 -1.068279 0.000654 0.001493 -0.001323 0.002100 0.005795 -0.000367 0.005642 -0.006308 -0.011038 -0.008077 -0.002021 0.010098 11.473514 13.670615 -1.582721 -5.672327 6.629675 -2.455015 14.120252 -0.005976 293 C 1.042263 15.594687 1.684932 0.076737 36.229341 0.42543228E+03 0.99179333E+04 9.650320 6.950589 -0.132839 1.967729 0.999283 26.787030 75.933450 0.616980 0.425838 -1.061461 0.003310 -0.003011 -0.000969 0.004578 -0.010958 -0.006960 -0.001720 -0.039009 0.015166 -0.026527 0.006682 0.019845 11.910603 7.535063 0.878757 2.134127 17.021351 -6.159462 11.175394 0.000090 294 C 1.948240 15.562151 2.743061 -0.145042 34.898336 0.46111567E+03 0.11052520E+05 9.396951 7.235600 -0.017617 1.965036 0.998827 30.271814 89.208937 0.600184 0.425766 -1.053432 -0.002553 -0.029008 0.007442 0.030056 0.012268 -0.003978 0.016052 -0.014952 -0.026428 -0.022533 -0.001274 0.023808 10.749322 7.288596 0.631217 2.684757 14.294239 -4.363011 10.665132 0.000270 295 C 0.558862 13.258256 2.121536 -0.102120 33.293672 0.44162309E+03 0.10425250E+05 8.980708 7.004327 0.150604 2.014745 0.999462 29.398346 84.740192 0.622815 0.416593 -1.063894 0.005769 0.026831 0.006133 0.028121 0.017410 -0.006762 0.018243 0.007040 -0.024318 -0.029853 0.006273 0.023581 10.229156 7.564832 -0.033994 2.352304 14.203018 -4.232813 8.919618 -0.000029 296 C 0.817503 8.561741 6.508073 0.011174 20.620825 0.31485116E+03 0.68714210E+04 6.558461 5.882777 0.192910 2.084354 0.999278 26.351221 74.499664 0.680886 0.412184 -1.060256 -0.026882 0.041113 -0.113213 0.123410 -0.007250 0.036823 -0.010340 0.038135 0.078069 -0.033909 -0.022090 0.056000 6.864435 7.557401 0.597937 0.092266 6.353363 0.299549 6.682542 0.001854 297 C 3.942751 9.731550 0.254013 -0.178485 35.762879 0.45481154E+03 0.10825166E+05 9.489240 7.157868 0.054122 1.993345 0.999201 29.728760 86.287406 0.609166 0.422442 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****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999999 The total net atomic charge of the unit cell is 0.000004 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= 72434 The rms potential error without charges in kcal/mol is= 2.31594 The rms potential error with partial charges in kcal/mol is= 0.28207 The RRMSE value at monopole order= 0.12180 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.26443 The RRMSE value at monopole order with cloud penetration is= 0.11418 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22043 The RRMSE value at dipole order= 0.09518 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22084 The RRMSE value at dipole order with cloud penetration= 0.09535 ****************************************************** 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.