184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.711000 0.000000 0.000000 }, { -3.184544 11.269703 0.000000 }, { -1.595894 -2.109347 16.991559 }] Cd -2.184974 4.882569 14.010560 0.962456 Cd 0.839877 8.880617 11.476779 0.962457 Cd 9.115536 4.277787 2.980999 0.962452 Cd 6.090685 0.279739 5.514780 0.962452 Cd 1.028565 5.594649 12.743669 1.108672 Cd 5.902114 3.565707 4.247890 1.108684 Cd -1.592272 5.634851 0.000000 1.090589 Cd 5.057553 -1.054674 8.495780 1.090589 H 2.022212 5.053468 16.040032 0.084797 H 2.806261 7.037077 1.250579 0.111112 H 2.723048 5.441124 1.152028 0.109959 H 2.236621 3.135772 14.684105 0.088648 H 1.769571 2.196496 15.895603 0.114402 H 7.628971 0.765216 15.124187 0.090268 H 9.430932 -0.255316 13.885502 0.102840 H 8.030175 -1.010844 13.725781 0.098221 H 6.031364 2.080616 13.905892 0.104925 H 5.849665 0.515472 13.613637 0.106433 H -1.750935 10.220480 0.581111 0.095248 H -2.879238 9.221391 15.555772 0.102278 H -4.405664 9.052033 15.095301 0.105108 H 5.690279 7.719161 16.617745 0.097027 H 7.864247 9.208761 0.987210 0.106738 H -1.596876 6.015737 9.505078 0.100029 H -1.839943 3.149748 9.678392 0.109067 H -0.451942 3.950331 9.729367 0.088377 H 7.673616 4.492706 9.499981 0.104838 H 7.747065 6.091232 9.450705 0.108204 H 1.819468 4.785495 9.447307 0.084800 H 1.719706 5.600939 7.245201 0.111112 H 3.232891 6.115000 7.343752 0.109959 H 3.723205 5.100639 10.803233 0.088647 H 4.500083 5.805505 9.591735 0.114402 H 7.470762 0.556106 10.363152 0.090268 H 8.942841 -0.900443 11.601836 0.102840 H 9.288994 0.652979 11.761557 0.098222 H 5.770495 1.735817 11.581447 0.104924 H 7.227252 2.336275 11.873701 0.106434 H -2.582967 9.120755 7.914668 0.095248 H -3.524237 8.368874 9.931566 0.102279 H -3.776339 9.883834 10.392037 0.105109 H 0.251673 0.530774 8.869594 0.097028 H 1.005261 0.143009 7.508570 0.106738 H -0.090670 8.006540 15.982260 0.100030 H 2.601225 9.019789 15.808946 0.109068 H 2.208246 7.466390 15.757972 0.088376 H 3.895873 -0.500465 15.987358 0.104838 H 2.377555 -1.005830 16.036633 0.108205 H 4.908350 4.106888 0.951527 0.084799 H 4.124301 2.123279 15.740980 0.111112 H 4.207514 3.719232 15.839531 0.109959 H 4.693941 6.024584 2.307454 0.088651 H 5.160991 6.963860 1.095956 0.114402 H -0.698409 8.395140 1.867372 0.090268 H -2.500370 9.415672 3.106057 0.102840 H -1.099613 10.171200 3.265778 0.098222 H 0.899198 7.079740 3.085667 0.104925 H 1.080897 8.644884 3.377922 0.106433 H 8.681497 -1.060124 16.410448 0.095248 H 9.809800 -0.061035 1.435787 0.102278 H 11.336226 0.108323 1.896258 0.105108 H 1.240283 1.441195 0.373814 0.097028 H -0.933685 -0.048405 16.004349 0.106738 H 8.527438 3.144619 7.486481 0.100030 H 8.770505 6.010608 7.313167 0.109067 H 7.382504 5.210025 7.262192 0.088376 H -0.743054 4.667650 7.491578 0.104838 H -0.816503 3.069124 7.540854 0.108204 H 5.111094 4.374861 7.544252 0.084799 H 5.210856 3.559417 9.746358 0.111113 H 3.697671 3.045356 9.647807 0.109959 H 3.207357 4.059717 6.188326 0.088651 H 2.430479 3.354851 7.399824 0.114402 H -0.540200 8.604250 6.628407 0.090268 H -2.012279 10.060799 5.389723 0.102840 H -2.358432 8.507377 5.230002 0.098222 H 1.160067 7.424539 5.410112 0.104924 H -0.296690 6.824081 5.117858 0.106433 H 9.513529 0.039601 9.076891 0.095248 H 10.454799 0.791482 7.059993 0.102278 H 10.706901 -0.723478 6.599522 0.105108 H 6.678889 8.629582 8.121965 0.097028 H 5.925301 9.017347 9.482989 0.106738 H 7.021232 1.153816 1.009299 0.100030 H 4.329337 0.140567 1.182613 0.109068 H 4.722316 1.693966 1.233587 0.088377 H 3.034689 9.660821 1.004201 0.104839 H 4.553007 10.166186 0.954926 0.108204 C 0.104460 4.335306 15.813534 0.644740 C 1.537899 4.224184 16.319203 -0.127378 C 3.225229 6.235515 0.846180 -0.189802 C 2.252284 3.030785 15.669616 -0.184298 C 8.627678 2.276558 14.150400 0.622038 C 7.806758 1.004847 14.169771 -0.114769 C 8.519414 -0.177835 13.508289 -0.196389 C 6.454203 1.289743 13.486200 -0.192355 C -3.536564 6.643719 16.157273 0.630040 C -3.956376 7.958681 16.794457 -0.113498 C -3.812761 9.160817 15.880311 -0.200207 C 7.926906 9.978839 0.367018 -0.196722 C -2.165710 5.230765 11.328272 0.636961 C -2.111497 5.214810 9.810926 -0.115400 C -1.365088 3.953839 9.347057 -0.189790 C 8.208700 5.258763 9.175442 -0.199252 C 1.989079 6.826270 9.673804 0.644754 C 2.485805 5.477063 9.168135 -0.127379 C 2.604992 5.415726 7.649600 -0.189803 C 3.828495 5.114116 9.817723 -0.184297 C 6.287946 -0.815943 11.336938 0.622039 C 7.288506 0.319855 11.317568 -0.114769 C 8.620412 -0.044342 11.979049 -0.196389 C 6.646548 1.543972 12.001138 -0.192355 C -1.222443 9.702370 9.330065 0.630041 C -2.602012 9.748789 8.692882 -0.113498 C -3.719796 9.283691 9.607027 -0.200207 C 0.281240 -0.126694 8.128762 -0.196722 C 0.510041 8.767395 14.159066 0.636954 C 0.540137 8.719563 15.676412 -0.115401 C 1.956560 8.344173 16.140282 -0.189790 C 3.304186 -1.223697 16.311897 -0.199252 C 6.826102 4.825050 1.178025 0.644749 C 5.392663 4.936172 0.672356 -0.127377 C 3.705333 2.924841 16.145379 -0.189803 C 4.678278 6.129571 1.321943 -0.184298 C -1.697116 6.883798 2.841159 0.622039 C -0.876196 8.155509 2.821788 -0.114769 C -1.588852 9.338191 3.483270 -0.196389 C 0.476359 7.870613 3.505359 -0.192355 C 10.467126 2.516637 0.834286 0.630041 C 10.886938 1.201675 0.197102 -0.113498 C 10.743323 -0.000461 1.111248 -0.200207 C -0.996344 -0.818483 16.624541 -0.196722 C 9.096272 3.929591 5.663287 0.636959 C 9.042059 3.945546 7.180633 -0.115402 C 8.295650 5.206517 7.644502 -0.189790 C -1.278138 3.901593 7.816117 -0.199251 C 4.941483 2.334086 7.317755 0.644749 C 4.444757 3.683293 7.823424 -0.127377 C 4.325570 3.744630 9.341959 -0.189803 C 3.102067 4.046240 7.173836 -0.184297 C 0.642616 9.976299 5.654621 0.622039 C -0.357944 8.840501 5.673991 -0.114769 C -1.689850 9.204698 5.012510 -0.196389 C 0.284014 7.616384 4.990421 -0.192355 C 8.153005 -0.542014 7.661494 0.630041 C 9.532574 -0.588433 8.298677 -0.113498 C 10.650358 -0.123335 7.384532 -0.200207 C 6.649322 9.287050 8.862797 -0.196722 C 6.420521 0.392961 2.832493 0.636959 C 6.390425 0.440793 1.315147 -0.115403 C 4.974002 0.816183 0.851277 -0.189790 C 3.626376 10.384053 0.679662 -0.199251 O -0.035073 4.736288 14.590652 -0.616078 O -0.864489 4.067237 16.530408 -0.514657 O 8.132706 3.286931 14.799138 -0.629003 O -2.028571 2.391799 13.511688 -0.539342 O -2.969163 6.654403 15.029034 -0.561939 O -3.791861 5.621502 16.836766 -0.593100 O -1.103735 5.472573 11.983127 -0.634634 O 8.482036 4.957547 11.919579 -0.515779 O 1.565263 6.851507 10.896687 -0.616113 O 1.983562 7.831602 8.956930 -0.514655 O 5.181050 -0.614372 10.688200 -0.629002 O 3.279320 9.407416 11.975651 -0.539344 O -1.078433 9.153445 10.458305 -0.561939 O 2.876377 -1.043687 8.650573 -0.593100 O 0.566125 7.679683 13.504211 -0.634614 O 3.668379 -1.404825 13.567760 -0.515772 O 6.965635 4.424068 2.400907 -0.616104 O 7.795051 5.093119 0.461151 -0.514659 O -1.202144 5.873425 2.192421 -0.629002 O 8.959133 6.768557 3.479871 -0.539344 O 9.899725 2.505953 1.962525 -0.561940 O -0.988577 3.538854 0.154793 -0.593099 O 8.034297 3.687783 5.008432 -0.634619 O -1.551474 4.202809 5.071980 -0.515775 O 5.365299 2.308849 6.094872 -0.616104 O 4.947000 1.328754 8.034629 -0.514659 O 1.749512 9.774728 6.303359 -0.629003 O 3.651242 -0.247060 5.015908 -0.539343 O 8.008995 0.006911 6.533254 -0.561940 O 7.238729 -1.065660 8.340986 -0.593100 O 6.364437 1.480673 3.487348 -0.634619 O 3.262183 10.565181 3.423799 -0.515775 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 -2.184974 4.882569 14.010560 0.962456 158.911788 0.44862220E+04 0.17186836E+06 22.315692 20.702163 0.626891 1.919950 0.998596 77.427066 208.199728 0.446282 0.358246 -1.215368 -0.003630 0.037121 -0.030273 0.048037 0.013737 0.026400 -0.009801 -0.004911 -0.218870 -0.080472 0.029148 0.051324 24.277123 19.503054 2.910279 -1.029769 23.388459 -0.841966 29.939857 -0.000003 2 Cd 0.839877 8.880617 11.476779 0.962457 158.910914 0.44861995E+04 0.17186726E+06 22.315595 20.702096 0.626893 1.919951 0.998596 77.426962 208.199198 0.446283 0.358246 -1.215369 -0.036710 -0.006604 0.030265 0.048034 0.012991 -0.016615 0.022750 -0.010205 -0.218892 -0.080484 0.029152 0.051332 24.276997 21.577893 3.496558 -0.530117 21.313537 -1.220016 29.939562 -0.000003 3 Cd 9.115536 4.277787 2.980999 0.962452 158.911844 0.44862298E+04 0.17186872E+06 22.315693 20.702176 0.626864 1.919941 0.998596 77.427146 208.199928 0.446282 0.358246 -1.215368 0.003632 -0.037119 0.030266 0.048032 0.013736 0.026406 -0.009802 -0.004901 -0.218872 -0.080475 0.029152 0.051324 24.277123 19.503130 2.910340 -1.029856 23.388484 -0.841960 29.939753 -0.000003 4 Cd 6.090685 0.279739 5.514780 0.962452 158.911800 0.44862277E+04 0.17186861E+06 22.315688 20.702170 0.626865 1.919942 0.998596 77.427136 208.199877 0.446282 0.358246 -1.215368 0.036708 0.006598 -0.030266 0.048032 0.012988 -0.016613 0.022746 -0.010201 -0.218872 -0.080476 0.029152 0.051324 24.277119 21.578019 3.496656 -0.530187 21.313584 -1.220008 29.939754 -0.000003 5 Cd 1.028565 5.594649 12.743669 1.108672 141.140945 0.31908422E+04 0.11263193E+06 20.549639 17.568707 0.802159 1.987599 0.999972 73.135577 190.819852 0.478348 0.362748 -1.207583 -0.075094 0.056845 -0.000040 0.094183 -0.014871 0.010527 0.013891 0.008446 -0.377006 -0.127407 0.049113 0.078293 22.866823 18.915258 3.178210 -4.144838 20.712087 -5.477996 28.973124 0.000005 6 Cd 5.902114 3.565707 4.247890 1.108684 141.138683 0.31907138E+04 0.11262621E+06 20.549314 17.568271 0.802328 1.987649 0.999972 73.134980 190.817015 0.478358 0.362745 -1.207586 0.075122 -0.056836 0.000000 0.094200 -0.014850 0.010501 0.013880 0.008394 -0.377046 -0.127415 0.049142 0.078273 22.866604 18.915341 3.178744 -4.144438 20.711812 -5.477847 28.972658 0.000006 7 Cd -1.592272 5.634851 0.000000 1.090589 179.042037 0.40456156E+04 0.15122041E+06 24.997227 20.647585 0.500830 1.900995 0.999165 74.586669 198.907126 0.414663 0.395171 -1.184465 0.000000 0.000000 -0.000000 0.000000 -0.063868 0.063281 0.073695 0.099049 -0.158172 -0.148776 0.036291 0.112485 29.236798 22.486444 1.701639 -4.676302 33.121968 0.594846 32.101983 0.000002 8 Cd 5.057553 -1.054674 8.495780 1.090589 179.042244 0.40456190E+04 0.15122056E+06 24.997233 20.647584 0.500831 1.900996 0.999165 74.586680 198.907146 0.414663 0.395171 -1.184466 0.000000 0.000001 -0.000000 0.000001 -0.080342 0.053710 0.080937 -0.017548 -0.158173 -0.148777 0.036291 0.112485 29.236813 31.444989 4.233106 1.844061 24.163444 -4.338355 32.102006 0.000002 9 H 2.022212 5.053468 16.040032 0.084797 1.194844 0.99176871E+01 0.10292201E+03 1.868053 1.841597 -1.092602 2.335371 0.994219 3.926628 11.368516 0.460254 1.282361 -0.707295 0.022767 0.023855 0.001331 0.033003 0.001284 -0.001525 0.001904 -0.005194 -0.013223 -0.005405 0.000056 0.005349 1.882584 1.727475 0.190217 -0.004766 2.319288 -0.179577 1.600988 0.000001 10 H 2.806261 7.037077 1.250579 0.111112 1.021770 0.76015405E+01 0.73587717E+02 1.667685 1.600889 -0.828761 2.474194 0.997953 3.521957 9.751449 0.500438 1.264305 -0.711962 -0.009770 0.026037 0.010448 0.029708 -0.007662 0.002991 0.004374 -0.004162 0.001851 -0.010548 0.002453 0.008095 1.703143 1.618834 -0.369877 -0.196780 1.979084 0.297702 1.511511 0.000000 11 H 2.723048 5.441124 1.152028 0.109959 1.188868 0.97889377E+01 0.99853923E+02 1.781291 1.770568 -0.870850 2.453092 0.998293 3.494247 9.583908 0.499983 1.200940 -0.729075 -0.013828 -0.025120 0.005465 0.029190 0.008492 -0.001360 -0.004769 -0.004561 0.005078 -0.009957 -0.000472 0.010429 1.772064 1.805378 0.249696 -0.123375 1.949171 -0.160708 1.561645 0.000001 12 H 2.236621 3.135772 14.684105 0.088648 1.294993 0.10416174E+02 0.10719758E+03 1.822063 1.773624 -0.994760 2.369229 0.998115 3.621794 9.762855 0.525513 1.132521 -0.744795 0.005186 -0.001846 -0.023778 0.024407 -0.000918 -0.004802 0.005085 0.006421 0.011322 -0.007592 -0.001450 0.009041 1.824806 1.577569 -0.091611 0.090762 1.519348 -0.103076 2.377502 0.000001 13 H 1.769571 2.196496 15.895603 0.114402 0.973570 0.75019346E+01 0.71697939E+02 1.563817 1.552801 -0.586485 2.589680 0.999946 3.273757 8.730296 0.531720 1.205285 -0.727421 -0.012575 -0.025428 0.010958 0.030411 0.002471 -0.001649 -0.000379 -0.001246 -0.018066 -0.006335 0.000625 0.005709 1.560769 1.523101 0.235849 -0.025653 1.860286 -0.098229 1.298920 -0.000000 14 H 7.628971 0.765216 15.124187 0.090268 1.161203 0.92555145E+01 0.94845978E+02 1.860527 1.800805 -1.138510 2.315324 0.993948 3.969070 11.594202 0.454908 1.313906 -0.699744 -0.010653 -0.012170 0.032731 0.036509 -0.001053 -0.007016 -0.004009 0.001125 0.022452 -0.008610 -0.002984 0.011594 1.897288 1.570796 -0.011601 -0.027342 1.614691 -0.216282 2.506378 0.000001 15 H 9.430932 -0.255316 13.885502 0.102840 1.136651 0.87865912E+01 0.88021622E+02 1.777267 1.711760 -0.899916 2.435695 0.996772 3.636071 10.174810 0.488923 1.250537 -0.715336 0.030870 0.003155 0.006433 0.031691 -0.005833 0.003699 0.005309 0.023781 0.002773 -0.015880 0.002575 0.013305 1.807719 2.124490 -0.165414 0.469953 1.471845 -0.115501 1.826822 -0.000000 16 H 8.030175 -1.010844 13.725781 0.098221 1.203402 0.99308565E+01 0.10229881E+03 1.821537 1.801960 -1.002284 2.376824 0.997430 3.748728 10.543670 0.484939 1.226125 -0.720821 -0.017902 -0.022756 -0.003244 0.029135 0.000489 -0.008070 -0.001826 -0.010705 -0.016731 -0.012338 0.003621 0.008718 1.816856 1.711331 0.307967 -0.002111 2.042067 -0.161076 1.697172 0.000000 17 H 6.031364 2.080616 13.905892 0.104925 1.105630 0.85003287E+01 0.83896202E+02 1.699037 1.648300 -0.875881 2.442346 0.998325 3.504924 9.527502 0.517763 1.198583 -0.727752 -0.005105 0.028572 0.008174 0.030153 -0.008496 0.002393 0.001683 -0.009369 -0.001247 -0.010350 0.000435 0.009915 1.716052 1.615343 -0.279114 -0.229406 1.861771 0.346484 1.671042 -0.000000 18 H 5.849665 0.515472 13.613637 0.106433 1.033656 0.80568764E+01 0.79573918E+02 1.712243 1.674887 -0.968111 2.406576 0.996679 3.694953 10.520385 0.474970 1.305677 -0.702388 -0.014164 -0.025534 -0.003787 0.029444 0.003482 0.005480 -0.004127 0.000833 -0.001023 -0.008786 0.003147 0.005639 1.725873 1.770488 0.431215 -0.112165 1.902918 -0.053993 1.504212 0.000000 19 H -1.750935 10.220480 0.581111 0.095248 1.026717 0.82799600E+01 0.82363691E+02 1.705907 1.696530 -0.931453 2.417722 0.995597 3.777050 10.803847 0.472359 1.303545 -0.702451 0.013612 0.012803 0.028426 0.034019 0.001818 0.004280 -0.002824 0.006638 0.002345 -0.006532 0.000254 0.006278 1.716132 1.745568 -0.041786 0.324120 1.534113 -0.059169 1.868715 0.000001 20 H -2.879238 9.221391 15.555772 0.102278 1.130491 0.85706621E+01 0.85170800E+02 1.758108 1.679615 -0.871740 2.446071 0.997658 3.595872 9.962489 0.499337 1.234344 -0.718979 0.027491 0.001040 -0.007271 0.028455 -0.000948 -0.005240 -0.005309 0.012024 -0.009013 -0.010149 0.000364 0.009786 1.793323 2.444139 0.012882 -0.270449 1.468987 -0.003549 1.466842 0.000000 21 H -4.405664 9.052033 15.095301 0.105108 1.134720 0.91066186E+01 0.91359277E+02 1.726594 1.704339 -0.934350 2.422894 0.997010 3.535677 9.661374 0.510416 1.196152 -0.728778 -0.019740 -0.004818 -0.020336 0.028748 0.004760 0.006204 0.000742 -0.003219 0.020815 -0.009885 -0.000264 0.010150 1.728514 1.743128 -0.090433 0.381459 1.504851 -0.033444 1.937564 -0.000001 22 H 5.690279 7.719161 16.617745 0.097027 1.148861 0.93331144E+01 0.93986705E+02 1.731968 1.720808 -0.653646 2.541532 0.999567 3.481970 9.459579 0.511207 1.189787 -0.731472 -0.013736 0.001186 -0.021341 0.025407 -0.001962 0.002125 0.005338 0.007194 0.007568 -0.008356 0.002694 0.005662 1.723816 1.909251 0.051584 0.350111 1.529258 0.056719 1.732940 0.000001 23 H 7.864247 9.208761 0.987210 0.106738 1.175511 0.92218443E+01 0.93402007E+02 1.809430 1.747878 -0.945347 2.408915 0.997608 3.655623 10.248791 0.486779 1.242326 -0.717308 0.003319 -0.021618 0.023369 0.032007 -0.000224 -0.005423 -0.008499 -0.006175 0.010538 -0.009629 -0.002323 0.011951 1.834176 1.570984 -0.047560 0.031707 2.154513 -0.442600 1.777031 0.000000 24 H -1.596876 6.015737 9.505078 0.100029 1.015458 0.80542433E+01 0.79244245E+02 1.671098 1.658105 -0.794044 2.485619 0.997621 3.610118 10.134533 0.486332 1.280060 -0.708523 0.017115 0.027379 -0.016892 0.036439 0.004532 -0.000352 -0.003246 -0.001472 -0.015327 -0.006416 -0.001314 0.007730 1.680010 1.605310 0.258416 -0.063061 1.922671 -0.127235 1.512049 0.000001 25 H -1.839943 3.149748 9.678392 0.109067 0.973461 0.74520475E+01 0.71461815E+02 1.591140 1.568352 -0.611442 2.574110 0.999846 3.387639 9.199494 0.516018 1.237778 -0.718966 -0.019284 -0.022091 0.005656 0.029864 0.004593 -0.004843 -0.001148 -0.007805 -0.001347 -0.008020 0.000403 0.007617 1.599912 1.470921 0.272144 -0.134287 1.874830 -0.198009 1.453983 0.000001 26 H -0.451942 3.950331 9.729367 0.088377 1.292024 0.10389270E+02 0.10817479E+03 1.908533 1.840171 -0.993457 2.373225 0.997446 3.804017 10.737099 0.481285 1.222258 -0.721793 0.022810 0.002949 0.003993 0.023344 -0.001990 -0.000063 0.000483 0.007218 -0.006218 -0.003257 -0.001904 0.005162 1.930914 2.507851 0.066589 0.328173 1.553253 0.051136 1.731638 0.000002 27 H 7.673616 4.492706 9.499981 0.104838 1.022706 0.80236182E+01 0.79060544E+02 1.692839 1.665002 -0.921191 2.426339 0.997216 3.669484 10.391390 0.479762 1.295658 -0.704659 -0.010844 -0.024239 0.006922 0.027442 0.006327 0.001488 -0.003068 -0.000559 -0.016442 -0.007922 -0.001253 0.009175 1.703225 1.753141 0.340360 -0.111389 1.829792 -0.186439 1.526742 0.000001 28 H 7.747065 6.091232 9.450705 0.108204 1.071465 0.81487157E+01 0.80180925E+02 1.718050 1.656021 -0.737986 2.512921 0.998798 3.539061 9.844218 0.493231 1.262041 -0.713050 -0.010055 0.026693 0.006972 0.029364 -0.007738 0.000437 0.004469 -0.005621 -0.007495 -0.008560 -0.001857 0.010417 1.742468 1.596334 -0.348793 -0.080269 2.187804 0.193114 1.443266 0.000001 29 H 1.819468 4.785495 9.447307 0.084800 1.194827 0.99175011E+01 0.10291951E+03 1.868030 1.841576 -1.092578 2.335384 0.994220 3.926575 11.368297 0.460259 1.282355 -0.707296 -0.016766 -0.028396 -0.001330 0.033003 0.002453 0.002246 -0.000950 0.003082 -0.013221 -0.005404 0.000055 0.005349 1.882559 2.175944 0.316945 -0.171508 1.870764 -0.053416 1.600969 0.000001 30 H 1.719706 5.600939 7.245201 0.111112 1.021769 0.76015284E+01 0.73587567E+02 1.667683 1.600887 -0.828761 2.474194 0.997953 3.521954 9.751437 0.500439 1.264305 -0.711962 -0.027713 0.002321 -0.010448 0.029708 -0.005440 0.003396 0.004067 0.011567 0.001851 -0.010548 0.002453 0.008095 1.703142 2.146023 -0.220905 0.339993 1.451892 -0.108410 1.511510 0.000001 31 H 3.232891 6.115000 7.343752 0.109959 1.188866 0.97889174E+01 0.99853656E+02 1.781288 1.770566 -0.870847 2.453093 0.998293 3.494245 9.583897 0.499984 1.200939 -0.729075 0.020413 0.020137 -0.005465 0.029190 0.008430 -0.004220 -0.002606 -0.005003 0.005078 -0.009957 -0.000472 0.010429 1.772062 1.807854 0.250396 -0.121103 1.946688 -0.162426 1.561643 0.000001 32 H 3.723205 5.100639 10.803233 0.088647 1.295006 0.10416322E+02 0.10719965E+03 1.822087 1.773646 -0.994749 2.369234 0.998115 3.621824 9.763009 0.525504 1.132533 -0.744792 0.003187 -0.004489 0.023777 0.024406 -0.002463 0.006199 -0.003238 -0.004510 0.011319 -0.007591 -0.001450 0.009041 1.824831 1.571617 -0.093302 -0.123876 1.525336 0.059316 2.377539 0.000001 33 H 4.500083 5.805505 9.591735 0.114402 0.973570 0.75019402E+01 0.71698010E+02 1.563818 1.552802 -0.586487 2.589679 0.999946 3.273759 8.730304 0.531720 1.205286 -0.727421 0.021051 0.019016 -0.010958 0.030411 0.002432 0.000084 -0.001690 -0.001525 -0.018066 -0.006335 0.000625 0.005709 1.560770 1.711919 0.289204 -0.087553 1.671468 -0.051398 1.298921 -0.000000 34 H 7.470762 0.556106 10.363152 0.090268 1.161201 0.92554933E+01 0.94845708E+02 1.860525 1.800804 -1.138508 2.315325 0.993948 3.969065 11.594185 0.454908 1.313906 -0.699744 0.008815 0.013561 -0.032731 0.036509 -0.001192 -0.001950 -0.007841 0.000144 0.022452 -0.008610 -0.002984 0.011594 1.897286 1.617514 0.001602 -0.200697 1.567969 -0.085126 2.506374 0.000001 35 H 8.942841 -0.900443 11.601836 0.102840 1.136651 0.87865951E+01 0.88021667E+02 1.777267 1.711760 -0.899914 2.435695 0.996772 3.636071 10.174809 0.488923 1.250537 -0.715336 0.005359 -0.030565 -0.006433 0.031691 -0.011193 0.004103 0.005003 -0.014159 0.002773 -0.015880 0.002575 0.013305 1.807719 1.606676 -0.311736 -0.238942 1.989660 0.420836 1.826822 -0.000000 36 H 9.288994 0.652979 11.761557 0.098222 1.203398 0.99308115E+01 0.10229822E+03 1.821533 1.801955 -1.002282 2.376826 0.997430 3.748718 10.543633 0.484940 1.226125 -0.720821 0.017031 0.023415 0.003244 0.029135 0.003218 0.000438 -0.008262 0.008611 -0.016731 -0.012339 0.003621 0.008718 1.816852 1.856428 0.348968 -0.154432 1.896960 -0.045833 1.697168 0.000000 37 H 5.770495 1.735817 11.581447 0.104924 1.105630 0.85003270E+01 0.83896173E+02 1.699036 1.648300 -0.875879 2.442347 0.998325 3.504923 9.527496 0.517763 1.198583 -0.727752 -0.028883 -0.002857 -0.008174 0.030153 -0.004788 0.000968 0.002761 0.016877 -0.001247 -0.010350 0.000435 0.009915 1.716051 1.989626 -0.173351 0.395809 1.487487 -0.126543 1.671041 -0.000000 38 H 7.227252 2.336275 11.873701 0.106434 1.033654 0.80568505E+01 0.79573609E+02 1.712241 1.674885 -0.968115 2.406575 0.996679 3.694949 10.520375 0.474970 1.305678 -0.702388 0.020720 0.020573 0.003787 0.029444 0.002748 -0.005462 0.004151 -0.004354 -0.001023 -0.008786 0.003147 0.005639 1.725871 1.667442 0.402096 -0.021458 2.005960 -0.122621 1.504211 0.000000 39 H -2.582967 9.120755 7.914668 0.095248 1.026717 0.82799571E+01 0.82363649E+02 1.705907 1.696529 -0.931452 2.417722 0.995597 3.777048 10.803838 0.472360 1.303544 -0.702451 -0.008619 -0.016581 -0.028426 0.034019 -0.000188 -0.003882 0.003351 -0.007559 0.002345 -0.006532 0.000254 0.006278 1.716131 1.571618 -0.090940 -0.145077 1.708061 0.295816 1.868714 0.000001 40 H -3.524237 8.368874 9.931566 0.102279 1.130488 0.85706331E+01 0.85170457E+02 1.758106 1.679613 -0.871737 2.446073 0.997659 3.595868 9.962481 0.499336 1.234346 -0.718979 0.006475 -0.026738 0.007271 0.028455 -0.003954 -0.003684 -0.006486 -0.009254 -0.009013 -0.010149 0.000364 0.009786 1.793321 1.534351 -0.244201 0.070127 2.378770 -0.261222 1.466841 0.000000 41 H -3.776339 9.883834 10.392037 0.105109 1.134719 0.91066027E+01 0.91359067E+02 1.726592 1.704337 -0.934348 2.422896 0.997010 3.535673 9.661357 0.510417 1.196151 -0.728779 -0.000731 0.020306 0.020336 0.028748 0.004899 -0.000973 0.006172 -0.002239 0.020815 -0.009885 -0.000264 0.010150 1.728512 1.569797 -0.139411 -0.135913 1.678177 0.357989 1.937561 -0.000001 42 H 0.251673 0.530774 8.869594 0.097028 1.148859 0.93330991E+01 0.93986511E+02 1.731967 1.720806 -0.653644 2.541533 0.999567 3.481964 9.459560 0.511207 1.189787 -0.731472 -0.004876 0.012896 0.021342 0.025407 -0.003554 0.004559 0.003497 -0.004076 0.007568 -0.008356 0.002694 0.005662 1.723815 1.530359 -0.055481 -0.040623 1.908148 0.352340 1.732938 0.000001 43 H 1.005261 0.143009 7.508570 0.106738 1.175510 0.92218339E+01 0.93401880E+02 1.809429 1.747877 -0.945346 2.408916 0.997608 3.655621 10.248786 0.486779 1.242327 -0.717307 0.021706 0.002685 -0.023369 0.032007 0.001425 -0.006704 -0.007529 0.005496 0.010538 -0.009629 -0.002323 0.011951 1.834176 2.136254 0.112172 -0.434543 1.589242 -0.089843 1.777031 0.000000 44 H -0.090670 8.006540 15.982260 0.100030 1.015454 0.80542028E+01 0.79243768E+02 1.671096 1.658103 -0.794047 2.485619 0.997621 3.610110 10.134514 0.486331 1.280063 -0.708522 -0.021693 -0.023915 0.016892 0.036440 0.004247 -0.003028 -0.001222 -0.003490 -0.015327 -0.006416 -0.001314 0.007730 1.680007 1.763957 0.303245 -0.105293 1.764017 -0.095283 1.512048 0.000001 45 H 2.601225 9.019789 15.808946 0.109068 0.973459 0.74520328E+01 0.71461644E+02 1.591139 1.568351 -0.611443 2.574110 0.999846 3.387637 9.199489 0.516018 1.237778 -0.718965 0.016015 0.024565 -0.005656 0.029864 0.005956 0.000212 -0.004973 0.001844 -0.001348 -0.008020 0.000403 0.007617 1.599910 1.702531 0.337591 -0.154031 1.643218 -0.183070 1.453982 0.000001 46 H 2.208246 7.466390 15.757972 0.088376 1.292048 0.10389527E+02 0.10817831E+03 1.908568 1.840204 -0.993484 2.373212 0.997446 3.804073 10.737359 0.481276 1.222271 -0.721790 0.003365 -0.022753 -0.003992 0.023344 -0.003584 0.000481 0.000071 -0.004067 -0.006219 -0.003257 -0.001905 0.005162 1.930951 1.589016 -0.193065 -0.040031 2.472165 0.329723 1.731672 0.000002 47 H 3.895873 -0.500465 15.987358 0.104838 1.022703 0.80235833E+01 0.79060108E+02 1.692835 1.664998 -0.921185 2.426342 0.997216 3.669475 10.391356 0.479763 1.295658 -0.704659 0.020377 0.017027 -0.006922 0.027442 0.005538 -0.003357 0.000597 -0.006146 -0.016442 -0.007922 -0.001253 0.009175 1.703221 1.645990 0.310081 -0.149124 1.936935 -0.157889 1.526739 0.000001 48 H 2.377555 -1.005830 16.036633 0.108205 1.071462 0.81486847E+01 0.80180533E+02 1.718046 1.656017 -0.737983 2.512923 0.998798 3.539052 9.844184 0.493232 1.262041 -0.713051 -0.028422 0.002417 -0.006972 0.029364 -0.005123 0.004181 0.001636 0.012889 -0.007495 -0.008560 -0.001857 0.010417 1.742464 2.326607 -0.142433 0.207664 1.457522 -0.024731 1.443264 0.000001 49 H 4.908350 4.106888 0.951527 0.084799 1.194830 0.99175190E+01 0.10291968E+03 1.868028 1.841575 -1.092562 2.335390 0.994220 3.926569 11.368258 0.460261 1.282351 -0.707297 -0.022767 -0.023855 -0.001330 0.033002 0.001284 -0.001525 0.001904 -0.005194 -0.013220 -0.005404 0.000055 0.005349 1.882558 1.727453 0.190213 -0.004766 2.319254 -0.179572 1.600967 0.000001 50 H 4.124301 2.123279 15.740980 0.111112 1.021770 0.76015377E+01 0.73587692E+02 1.667685 1.600889 -0.828761 2.474194 0.997953 3.521958 9.751456 0.500438 1.264306 -0.711962 0.009770 -0.026038 -0.010448 0.029708 -0.007662 0.002991 0.004374 -0.004162 0.001851 -0.010548 0.002453 0.008095 1.703144 1.618835 -0.369878 -0.196779 1.979086 0.297701 1.511511 0.000001 51 H 4.207514 3.719232 15.839531 0.109959 1.188871 0.97889769E+01 0.99854458E+02 1.781296 1.770573 -0.870854 2.453089 0.998293 3.494259 9.583958 0.499982 1.200942 -0.729075 0.013828 0.025120 -0.005465 0.029190 0.008492 -0.001361 -0.004769 -0.004561 0.005078 -0.009957 -0.000472 0.010429 1.772069 1.805383 0.249696 -0.123375 1.949176 -0.160708 1.561649 0.000001 52 H 4.693941 6.024584 2.307454 0.088651 1.294975 0.10416002E+02 0.10719552E+03 1.822060 1.773621 -0.994648 2.369285 0.998116 3.621754 9.762775 0.525507 1.132536 -0.744792 -0.005186 0.001845 0.023779 0.024407 -0.000918 -0.004802 0.005083 0.006419 0.011323 -0.007590 -0.001451 0.009041 1.824803 1.577566 -0.091611 0.090762 1.519344 -0.103074 2.377498 0.000001 53 H 5.160991 6.963860 1.095956 0.114402 0.973576 0.75019953E+01 0.71698663E+02 1.563823 1.552807 -0.586487 2.589678 0.999946 3.273767 8.730331 0.531719 1.205285 -0.727421 0.012575 0.025428 -0.010958 0.030410 0.002471 -0.001649 -0.000379 -0.001246 -0.018066 -0.006335 0.000625 0.005709 1.560775 1.523107 0.235851 -0.025653 1.860294 -0.098230 1.298924 -0.000000 54 H -0.698409 8.395140 1.867372 0.090268 1.161202 0.92555010E+01 0.94845805E+02 1.860526 1.800804 -1.138509 2.315324 0.993948 3.969067 11.594191 0.454908 1.313906 -0.699744 0.010653 0.012170 -0.032731 0.036509 -0.001053 -0.007016 -0.004009 0.001125 0.022452 -0.008610 -0.002984 0.011594 1.897287 1.570795 -0.011600 -0.027342 1.614690 -0.216282 2.506376 0.000001 55 H -2.500370 9.415672 3.106057 0.102840 1.136650 0.87865856E+01 0.88021551E+02 1.777267 1.711759 -0.899915 2.435695 0.996772 3.636070 10.174806 0.488923 1.250537 -0.715336 -0.030870 -0.003155 -0.006433 0.031691 -0.005833 0.003699 0.005309 0.023781 0.002773 -0.015880 0.002575 0.013305 1.807719 2.124490 -0.165413 0.469953 1.471844 -0.115501 1.826821 -0.000000 56 H -1.099613 10.171200 3.265778 0.098222 1.203400 0.99308380E+01 0.10229857E+03 1.821536 1.801958 -1.002283 2.376825 0.997430 3.748724 10.543658 0.484939 1.226125 -0.720821 0.017902 0.022756 0.003244 0.029135 0.000489 -0.008070 -0.001826 -0.010706 -0.016731 -0.012339 0.003621 0.008718 1.816855 1.711330 0.307967 -0.002111 2.042065 -0.161076 1.697171 0.000000 57 H 0.899198 7.079740 3.085667 0.104925 1.105629 0.85003206E+01 0.83896100E+02 1.699036 1.648300 -0.875880 2.442347 0.998325 3.504921 9.527492 0.517763 1.198584 -0.727752 0.005105 -0.028572 -0.008174 0.030153 -0.008496 0.002393 0.001683 -0.009369 -0.001247 -0.010351 0.000435 0.009915 1.716051 1.615342 -0.279114 -0.229406 1.861770 0.346484 1.671041 0.000000 58 H 1.080897 8.644884 3.377922 0.106433 1.033656 0.80568745E+01 0.79573891E+02 1.712243 1.674887 -0.968111 2.406576 0.996679 3.694952 10.520380 0.474971 1.305676 -0.702388 0.014164 0.025534 0.003787 0.029444 0.003482 0.005480 -0.004127 0.000833 -0.001023 -0.008786 0.003147 0.005639 1.725873 1.770488 0.431215 -0.112165 1.902918 -0.053993 1.504212 0.000000 59 H 8.681497 -1.060124 16.410448 0.095248 1.026716 0.82799566E+01 0.82363652E+02 1.705907 1.696530 -0.931453 2.417721 0.995597 3.777050 10.803848 0.472359 1.303545 -0.702451 -0.013612 -0.012803 -0.028426 0.034019 0.001818 0.004280 -0.002824 0.006638 0.002345 -0.006532 0.000254 0.006278 1.716132 1.745568 -0.041786 0.324120 1.534113 -0.059169 1.868715 0.000001 60 H 9.809800 -0.061035 1.435787 0.102278 1.130493 0.85706796E+01 0.85171026E+02 1.758110 1.679617 -0.871741 2.446070 0.997658 3.595876 9.962506 0.499336 1.234345 -0.718979 -0.027491 -0.001040 0.007271 0.028455 -0.000948 -0.005240 -0.005309 0.012024 -0.009014 -0.010149 0.000364 0.009786 1.793325 2.444142 0.012882 -0.270449 1.468989 -0.003549 1.466844 0.000000 61 H 11.336226 0.108323 1.896258 0.105108 1.134720 0.91066116E+01 0.91359188E+02 1.726593 1.704339 -0.934349 2.422895 0.997010 3.535676 9.661370 0.510416 1.196152 -0.728778 0.019740 0.004818 0.020336 0.028748 0.004760 0.006204 0.000742 -0.003219 0.020815 -0.009885 -0.000264 0.010150 1.728513 1.743127 -0.090433 0.381458 1.504850 -0.033444 1.937564 -0.000001 62 H 1.240283 1.441195 0.373814 0.097028 1.148860 0.93331075E+01 0.93986615E+02 1.731967 1.720807 -0.653645 2.541533 0.999567 3.481966 9.459566 0.511207 1.189787 -0.731472 0.013736 -0.001186 0.021342 0.025407 -0.001962 0.002125 0.005338 0.007194 0.007568 -0.008356 0.002694 0.005662 1.723815 1.909250 0.051584 0.350110 1.529258 0.056719 1.732939 0.000001 63 H -0.933685 -0.048405 16.004349 0.106738 1.175510 0.92218286E+01 0.93401815E+02 1.809429 1.747877 -0.945346 2.408916 0.997608 3.655620 10.248783 0.486779 1.242327 -0.717307 -0.003319 0.021618 -0.023369 0.032007 -0.000224 -0.005423 -0.008499 -0.006175 0.010538 -0.009628 -0.002323 0.011951 1.834175 1.570984 -0.047560 0.031707 2.154512 -0.442599 1.777031 0.000000 64 H 8.527438 3.144619 7.486481 0.100030 1.015458 0.80542482E+01 0.79244328E+02 1.671100 1.658107 -0.794051 2.485616 0.997621 3.610121 10.134553 0.486331 1.280063 -0.708522 -0.017115 -0.027379 0.016892 0.036440 0.004532 -0.000353 -0.003246 -0.001472 -0.015327 -0.006416 -0.001314 0.007730 1.680012 1.605311 0.258415 -0.063061 1.922673 -0.127235 1.512051 0.000001 65 H 8.770505 6.010608 7.313167 0.109067 0.973461 0.74520497E+01 0.71461852E+02 1.591141 1.568353 -0.611444 2.574109 0.999846 3.387641 9.199505 0.516017 1.237779 -0.718965 0.019284 0.022091 -0.005656 0.029864 0.004593 -0.004843 -0.001148 -0.007805 -0.001348 -0.008020 0.000403 0.007617 1.599913 1.470923 0.272145 -0.134287 1.874832 -0.198009 1.453984 0.000001 66 H 7.382504 5.210025 7.262192 0.088376 1.292043 0.10389472E+02 0.10817744E+03 1.908553 1.840190 -0.993479 2.373213 0.997446 3.804051 10.737234 0.481282 1.222259 -0.721793 -0.022810 -0.002949 -0.003992 0.023344 -0.001990 -0.000063 0.000482 0.007217 -0.006220 -0.003257 -0.001905 0.005162 1.930935 2.507880 0.066590 0.328178 1.553268 0.051138 1.731657 0.000002 67 H -0.743054 4.667650 7.491578 0.104838 1.022706 0.80236149E+01 0.79060494E+02 1.692838 1.665001 -0.921188 2.426340 0.997216 3.669482 10.391379 0.479763 1.295657 -0.704659 0.010844 0.024239 -0.006922 0.027442 0.006327 0.001488 -0.003068 -0.000559 -0.016442 -0.007922 -0.001253 0.009175 1.703224 1.753141 0.340360 -0.111389 1.829792 -0.186439 1.526741 0.000001 68 H -0.816503 3.069124 7.540854 0.108204 1.071466 0.81487240E+01 0.80181022E+02 1.718051 1.656021 -0.737985 2.512922 0.998798 3.539061 9.844217 0.493231 1.262041 -0.713051 0.010055 -0.026693 -0.006972 0.029364 -0.007738 0.000437 0.004469 -0.005621 -0.007495 -0.008560 -0.001857 0.010417 1.742469 1.596335 -0.348794 -0.080269 2.187805 0.193113 1.443267 0.000000 69 H 5.111094 4.374861 7.544252 0.084799 1.194828 0.99175044E+01 0.10291950E+03 1.868028 1.841574 -1.092561 2.335390 0.994220 3.926566 11.368249 0.460261 1.282351 -0.707297 0.016765 0.028396 0.001330 0.033002 0.002453 0.002247 -0.000949 0.003082 -0.013220 -0.005404 0.000055 0.005349 1.882557 2.175942 0.316945 -0.171510 1.870763 -0.053417 1.600967 0.000001 70 H 5.210856 3.559417 9.746358 0.111113 1.021767 0.76015176E+01 0.73587458E+02 1.667683 1.600888 -0.828761 2.474194 0.997953 3.521955 9.751449 0.500438 1.264307 -0.711962 0.027713 -0.002321 0.010448 0.029708 -0.005440 0.003396 0.004067 0.011567 0.001851 -0.010548 0.002453 0.008095 1.703142 2.146024 -0.220906 0.339992 1.451893 -0.108410 1.511509 0.000000 71 H 3.697671 3.045356 9.647807 0.109959 1.188869 0.97889557E+01 0.99854181E+02 1.781294 1.770572 -0.870849 2.453092 0.998293 3.494252 9.583934 0.499982 1.200942 -0.729075 -0.020413 -0.020138 0.005465 0.029190 0.008430 -0.004220 -0.002606 -0.005002 0.005078 -0.009957 -0.000472 0.010429 1.772067 1.807860 0.250397 -0.121103 1.946696 -0.162426 1.561647 0.000001 72 H 3.207357 4.059717 6.188326 0.088651 1.294972 0.10415970E+02 0.10719511E+03 1.822057 1.773619 -0.994646 2.369287 0.998116 3.621750 9.762762 0.525507 1.132536 -0.744792 -0.003185 0.004489 -0.023779 0.024408 -0.002462 0.006197 -0.003239 -0.004508 0.011323 -0.007590 -0.001451 0.009041 1.824800 1.571592 -0.093298 -0.123870 1.525313 0.059312 2.377495 0.000001 73 H 2.430479 3.354851 7.399824 0.114402 0.973575 0.75019876E+01 0.71698569E+02 1.563823 1.552807 -0.586487 2.589679 0.999946 3.273765 8.730324 0.531719 1.205285 -0.727421 -0.021050 -0.019016 0.010958 0.030411 0.002432 0.000084 -0.001690 -0.001525 -0.018066 -0.006335 0.000625 0.005709 1.560774 1.711925 0.289206 -0.087553 1.671474 -0.051398 1.298923 -0.000000 74 H -0.540200 8.604250 6.628407 0.090268 1.161203 0.92555081E+01 0.94845897E+02 1.860526 1.800805 -1.138509 2.315324 0.993948 3.969068 11.594196 0.454908 1.313906 -0.699744 -0.008815 -0.013561 0.032731 0.036509 -0.001192 -0.001950 -0.007841 0.000144 0.022452 -0.008610 -0.002984 0.011594 1.897288 1.617516 0.001602 -0.200697 1.567970 -0.085126 2.506377 0.000001 75 H -2.012279 10.060799 5.389723 0.102840 1.136651 0.87865946E+01 0.88021657E+02 1.777267 1.711760 -0.899915 2.435695 0.996772 3.636071 10.174807 0.488924 1.250536 -0.715337 -0.005359 0.030565 0.006433 0.031691 -0.011193 0.004103 0.005003 -0.014159 0.002773 -0.015880 0.002575 0.013305 1.807719 1.606676 -0.311736 -0.238942 1.989659 0.420836 1.826821 -0.000000 76 H -2.358432 8.507377 5.230002 0.098222 1.203399 0.99308288E+01 0.10229844E+03 1.821534 1.801957 -1.002283 2.376825 0.997430 3.748722 10.543646 0.484940 1.226124 -0.720821 -0.017031 -0.023415 -0.003244 0.029135 0.003218 0.000438 -0.008262 0.008611 -0.016731 -0.012339 0.003621 0.008718 1.816854 1.856430 0.348968 -0.154432 1.896962 -0.045833 1.697169 0.000000 77 H 1.160067 7.424539 5.410112 0.104924 1.105630 0.85003253E+01 0.83896150E+02 1.699036 1.648300 -0.875879 2.442347 0.998325 3.504922 9.527492 0.517764 1.198583 -0.727752 0.028883 0.002857 0.008174 0.030153 -0.004788 0.000968 0.002761 0.016877 -0.001248 -0.010351 0.000435 0.009915 1.716051 1.989626 -0.173350 0.395809 1.487486 -0.126543 1.671041 -0.000000 78 H -0.296690 6.824081 5.117858 0.106433 1.033655 0.80568607E+01 0.79573729E+02 1.712242 1.674886 -0.968112 2.406576 0.996679 3.694950 10.520376 0.474970 1.305677 -0.702388 -0.020720 -0.020573 -0.003787 0.029444 0.002749 -0.005462 0.004151 -0.004354 -0.001023 -0.008786 0.003147 0.005639 1.725872 1.667443 0.402097 -0.021458 2.005961 -0.122621 1.504211 0.000000 79 H 9.513529 0.039601 9.076891 0.095248 1.026716 0.82799502E+01 0.82363565E+02 1.705906 1.696529 -0.931452 2.417722 0.995597 3.777046 10.803832 0.472360 1.303545 -0.702451 0.008619 0.016581 0.028426 0.034019 -0.000188 -0.003882 0.003351 -0.007559 0.002345 -0.006532 0.000254 0.006278 1.716131 1.571617 -0.090940 -0.145077 1.708061 0.295816 1.868714 0.000001 80 H 10.454799 0.791482 7.059993 0.102278 1.130491 0.85706611E+01 0.85170802E+02 1.758109 1.679616 -0.871740 2.446071 0.997658 3.595873 9.962498 0.499336 1.234346 -0.718979 -0.006475 0.026738 -0.007271 0.028455 -0.003954 -0.003684 -0.006486 -0.009254 -0.009014 -0.010149 0.000364 0.009785 1.793324 1.534354 -0.244202 0.070127 2.378775 -0.261223 1.466843 0.000000 81 H 10.706901 -0.723478 6.599522 0.105108 1.134719 0.91066100E+01 0.91359163E+02 1.726593 1.704338 -0.934349 2.422895 0.997010 3.535675 9.661365 0.510416 1.196151 -0.728779 0.000731 -0.020306 -0.020336 0.028748 0.004899 -0.000973 0.006172 -0.002239 0.020816 -0.009885 -0.000264 0.010150 1.728513 1.569798 -0.139412 -0.135913 1.678178 0.357990 1.937562 -0.000001 82 H 6.678889 8.629582 8.121965 0.097028 1.148860 0.93331049E+01 0.93986578E+02 1.731966 1.720806 -0.653644 2.541533 0.999567 3.481966 9.459564 0.511208 1.189787 -0.731472 0.004876 -0.012896 -0.021342 0.025407 -0.003554 0.004559 0.003497 -0.004076 0.007568 -0.008356 0.002694 0.005662 1.723815 1.530358 -0.055481 -0.040623 1.908148 0.352340 1.732938 0.000001 83 H 5.925301 9.017347 9.482989 0.106738 1.175511 0.92218379E+01 0.93401928E+02 1.809429 1.747877 -0.945347 2.408915 0.997608 3.655623 10.248791 0.486779 1.242326 -0.717308 -0.021706 -0.002685 0.023369 0.032007 0.001425 -0.006704 -0.007529 0.005495 0.010538 -0.009629 -0.002323 0.011951 1.834176 2.136254 0.112172 -0.434544 1.589242 -0.089843 1.777031 0.000000 84 H 7.021232 1.153816 1.009299 0.100030 1.015457 0.80542374E+01 0.79244191E+02 1.671099 1.658106 -0.794049 2.485617 0.997621 3.610118 10.134541 0.486331 1.280063 -0.708522 0.021693 0.023915 -0.016892 0.036440 0.004247 -0.003028 -0.001222 -0.003489 -0.015327 -0.006416 -0.001314 0.007730 1.680010 1.763960 0.303246 -0.105293 1.764021 -0.095283 1.512050 0.000001 85 H 4.329337 0.140567 1.182613 0.109068 0.973459 0.74520346E+01 0.71461663E+02 1.591139 1.568351 -0.611443 2.574110 0.999846 3.387636 9.199485 0.516018 1.237778 -0.718965 -0.016015 -0.024564 0.005656 0.029864 0.005956 0.000212 -0.004973 0.001844 -0.001348 -0.008020 0.000403 0.007617 1.599911 1.702532 0.337592 -0.154031 1.643217 -0.183070 1.453982 0.000001 86 H 4.722316 1.693966 1.233587 0.088377 1.292039 0.10389430E+02 0.10817690E+03 1.908549 1.840187 -0.993476 2.373215 0.997446 3.804043 10.737205 0.481282 1.222259 -0.721793 -0.003365 0.022753 0.003992 0.023344 -0.003584 0.000481 0.000070 -0.004067 -0.006220 -0.003257 -0.001905 0.005162 1.930931 1.589003 -0.193062 -0.040030 2.472137 0.329716 1.731654 0.000002 87 H 3.034689 9.660821 1.004201 0.104839 1.022703 0.80235825E+01 0.79060094E+02 1.692834 1.664997 -0.921185 2.426342 0.997216 3.669474 10.391351 0.479763 1.295657 -0.704659 -0.020377 -0.017027 0.006922 0.027442 0.005538 -0.003357 0.000598 -0.006146 -0.016442 -0.007922 -0.001253 0.009175 1.703221 1.645989 0.310081 -0.149124 1.936934 -0.157889 1.526738 0.000001 88 H 4.553007 10.166186 0.954926 0.108204 1.071463 0.81486967E+01 0.80180683E+02 1.718048 1.656018 -0.737984 2.512923 0.998798 3.539055 9.844195 0.493232 1.262041 -0.713051 0.028422 -0.002417 0.006972 0.029364 -0.005123 0.004181 0.001636 0.012889 -0.007495 -0.008560 -0.001857 0.010417 1.742466 2.326609 -0.142433 0.207665 1.457523 -0.024731 1.443265 0.000001 89 C 0.104460 4.335306 15.813534 0.644740 22.025797 0.24014724E+03 0.49376154E+04 7.369632 5.584573 -0.086607 2.047037 0.999277 21.723308 61.203850 0.611692 0.487005 -1.008776 -0.057845 0.000242 -0.040933 0.070864 -0.014597 0.007956 0.053625 -0.199716 -0.076368 -0.090892 -0.040656 0.131548 8.522545 11.816139 -0.308767 1.095788 4.864437 -1.871005 8.887058 0.000002 90 C 1.537899 4.224184 16.319203 -0.127378 30.559203 0.47372229E+03 0.11370964E+05 8.576499 7.241633 -0.274800 1.917363 0.998124 28.737497 83.290583 0.614684 0.415127 -1.065763 0.058157 -0.065010 0.059065 0.105343 -0.006936 -0.002033 0.011234 -0.018279 -0.011318 -0.010981 -0.008008 0.018989 9.690606 12.266677 -2.511769 2.561670 7.958886 -0.427888 8.846256 0.000000 91 C 3.225229 6.235515 0.846180 -0.189802 26.413408 0.43142251E+03 0.10145936E+05 7.734784 6.888526 -0.065287 1.967660 0.999100 29.357500 85.030750 0.631445 0.412459 -1.064362 0.078717 -0.006794 -0.055047 0.096295 -0.006876 0.010621 0.009070 0.023928 0.064023 -0.027310 0.000704 0.026605 8.296130 10.220815 -1.556940 1.357393 6.652827 -0.032372 8.014749 0.000002 92 C 2.252284 3.030785 15.669616 -0.184298 26.473596 0.42865565E+03 0.10059473E+05 7.762143 6.881467 0.037888 1.998563 0.999263 29.334163 84.730055 0.630020 0.414271 -1.063745 0.044749 0.040428 0.067427 0.090462 -0.016988 -0.005555 0.034179 0.021219 0.014900 -0.041585 0.002856 0.038729 8.392182 10.543769 -2.271874 1.268185 7.594633 0.171769 7.038144 0.000002 93 C 8.627678 2.276558 14.150400 0.622038 20.233958 0.26110642E+03 0.54954534E+04 7.032245 5.870663 -0.299400 1.964977 0.998871 22.615795 64.983734 0.587939 0.494980 -1.002235 0.005474 0.055535 -0.004284 0.055969 -0.050039 0.070669 -0.021062 0.033917 0.141249 -0.083040 -0.027182 0.110222 7.677385 6.982725 2.142250 -0.939665 9.853347 1.918736 6.196083 0.000002 94 C 7.806758 1.004847 14.169771 -0.114769 28.208298 0.46864194E+03 0.11254439E+05 8.211209 7.293350 -0.343511 1.902195 0.997463 28.752255 84.223054 0.599210 0.425642 -1.055759 -0.036318 -0.047498 -0.075831 0.096568 -0.028012 -0.003958 0.007166 0.021217 0.069106 -0.041680 0.013138 0.028541 8.845904 7.866405 0.675223 1.191480 9.706353 1.419565 8.964953 0.000002 95 C 8.519414 -0.177835 13.508289 -0.196389 26.545797 0.44865795E+03 0.10699885E+05 7.864425 7.101332 -0.260467 1.900692 0.998440 30.259237 89.474933 0.609322 0.421498 -1.054179 -0.036927 0.071284 -0.068664 0.105640 -0.030543 -0.004412 0.020549 0.017824 0.009495 -0.038417 0.000376 0.038041 8.333201 6.732433 -0.692294 0.891053 7.743456 0.728160 10.523714 0.000001 96 C 6.454203 1.289743 13.486200 -0.192355 25.402084 0.43702327E+03 0.10318350E+05 7.545766 6.955015 0.035054 2.000085 0.999105 29.483677 85.768698 0.624996 0.415071 -1.061911 0.084987 -0.009621 -0.058150 0.103425 -0.021372 0.022312 -0.002110 0.012504 0.023354 -0.030584 -0.003203 0.033787 7.881483 7.775350 0.261831 0.425657 6.494822 0.705845 9.374277 0.000001 97 C -3.536564 6.643719 16.157273 0.630040 22.032353 0.24492063E+03 0.50388815E+04 7.234227 5.556436 0.032459 2.074425 0.999709 21.808832 60.606413 0.629794 0.472714 -1.020696 -0.003557 -0.049860 -0.032830 0.059804 0.021776 0.064645 -0.008222 0.144167 -0.053493 -0.075688 -0.038699 0.114387 8.302278 5.499194 -1.576700 -2.412790 11.245145 0.519439 8.162496 0.000003 98 C -3.956376 7.958681 16.794457 -0.113498 30.422668 0.46658879E+03 0.11163045E+05 8.606015 7.228128 -0.290469 1.919962 0.997718 28.426775 82.392605 0.609690 0.419903 -1.062176 -0.069547 0.066931 -0.006089 0.096714 0.007334 -0.010689 -0.015012 0.003056 0.003993 -0.015782 -0.006610 0.022391 9.829891 8.673784 -2.750163 -1.293240 13.568097 0.210587 7.247791 0.000002 99 C -3.812761 9.160817 15.880311 -0.200207 27.022703 0.44053274E+03 0.10426787E+05 7.875854 6.974304 -0.126067 1.939580 0.999272 29.921140 87.278276 0.624998 0.414052 -1.062079 -0.037452 0.006855 0.079998 0.088597 0.000455 -0.020872 -0.009041 -0.032370 -0.010385 -0.031098 0.007601 0.023498 8.496002 7.751738 -1.738241 -0.749210 10.861162 -0.198344 6.875105 0.000000 100 C 7.926906 9.978839 0.367018 -0.196722 26.633867 0.44411856E+03 0.10535564E+05 7.797545 7.004907 -0.116533 1.942511 0.999165 29.986610 87.638713 0.623175 0.414321 -1.061646 0.056551 0.081250 0.001981 0.099013 -0.006811 -0.025086 0.002221 -0.003841 -0.014424 -0.027659 0.002519 0.025139 8.341609 8.694366 -1.800041 -0.952318 10.008960 0.511636 6.321500 0.000003 101 C -2.165710 5.230765 11.328272 0.636961 21.588055 0.24488250E+03 0.50512785E+04 7.249563 5.617292 -0.111263 2.035125 0.999152 21.796678 61.179489 0.614519 0.483201 -1.012424 0.014130 0.010493 0.060603 0.063107 -0.034331 0.009427 0.017158 -0.159335 -0.209761 -0.077346 -0.045521 0.122867 8.268112 7.735031 1.273581 0.770630 4.408844 0.298518 12.660460 0.000001 102 C -2.111497 5.214810 9.810926 -0.115400 29.562906 0.46969058E+03 0.11248860E+05 8.429007 7.257573 -0.237696 1.938155 0.997549 28.357624 82.067085 0.608145 0.420535 -1.062439 -0.030768 -0.055476 -0.075956 0.098962 -0.004986 0.004914 0.010932 0.007624 -0.039788 -0.020235 0.007315 0.012920 9.364411 7.940587 -0.409676 1.466700 7.310473 1.188807 12.842171 0.000002 103 C -1.365088 3.953839 9.347057 -0.189790 25.668670 0.43799832E+03 0.10350546E+05 7.597724 6.960716 0.033784 1.995827 0.999171 29.657109 86.404464 0.624811 0.414827 -1.061717 -0.043520 0.057595 -0.065442 0.097436 -0.018122 -0.003970 0.011847 -0.001407 0.009235 -0.021056 -0.002107 0.023163 7.947223 6.999182 -0.525561 0.116043 7.168132 1.119854 9.674355 0.000004 104 C 8.208700 5.258763 9.175442 -0.199252 26.904603 0.45306043E+03 0.10797499E+05 7.858811 7.088125 -0.077026 1.958304 0.999207 29.899827 87.484574 0.618018 0.415851 -1.061050 0.082177 -0.014000 -0.053745 0.099184 -0.013326 0.012442 0.006658 0.022988 0.020069 -0.025151 0.004333 0.020819 8.308799 8.099947 -0.342950 1.152111 6.795586 0.596621 10.030864 0.000003 105 C 1.989079 6.826270 9.673804 0.644754 22.025671 0.24014454E+03 0.49375525E+04 7.369656 5.584579 -0.086622 2.047037 0.999277 21.723190 61.203748 0.611685 0.487012 -1.008771 -0.015967 0.055599 0.040940 0.070868 0.039825 0.049439 0.022237 0.185460 -0.076370 -0.090892 -0.040656 0.131548 8.522581 5.540090 -2.082230 -2.098496 11.140493 0.545713 8.887158 0.000002 106 C 2.485805 5.477063 9.168135 -0.127379 30.559152 0.47372148E+03 0.11370936E+05 8.576489 7.241627 -0.274790 1.917368 0.998124 28.737433 83.290298 0.614685 0.415127 -1.065763 0.078375 -0.038289 -0.059064 0.105343 -0.001128 0.011361 0.001099 0.022837 -0.011311 -0.010981 -0.008006 0.018987 9.690595 9.591966 -3.267572 -1.108354 10.633536 2.348813 8.846284 0.000000 107 C 2.604992 5.415726 7.649600 -0.189803 26.413399 0.43142212E+03 0.10145924E+05 7.734783 6.888523 -0.065286 1.967661 0.999100 29.357497 85.030730 0.631445 0.412459 -1.064362 0.027944 -0.073904 0.055047 0.096296 -0.012121 0.005840 0.012687 -0.013191 0.064026 -0.027309 0.000704 0.026606 8.296131 7.731498 -2.260354 -0.400264 9.142131 1.297453 8.014763 0.000002 108 C 3.828495 5.114116 9.817723 -0.184297 26.473541 0.42865472E+03 0.10059448E+05 7.762133 6.881459 0.037905 1.998569 0.999263 29.334157 84.730072 0.630021 0.414271 -1.063745 -0.026737 -0.054057 -0.067427 0.090462 -0.020028 0.034401 0.003948 -0.000296 0.014901 -0.041583 0.002854 0.038729 8.392170 9.001684 -2.707612 -0.179569 9.136664 1.267118 7.038162 0.000002 109 C 6.287946 -0.815943 11.336938 0.622039 20.233969 0.26110652E+03 0.54954561E+04 7.032250 5.870666 -0.299404 1.964976 0.998871 22.615790 64.983728 0.587938 0.494981 -1.002235 -0.051954 -0.020370 0.004284 0.055968 -0.051515 -0.039484 0.062279 0.023476 0.141249 -0.083041 -0.027182 0.110223 7.677391 8.519915 2.576627 2.101960 8.316171 -0.382496 6.196088 0.000002 110 C 7.288506 0.319855 11.317568 -0.114769 28.208285 0.46864153E+03 0.11254426E+05 8.211205 7.293345 -0.343509 1.902195 0.997463 28.752241 84.222993 0.599211 0.425642 -1.055759 0.035832 0.047866 0.075831 0.096569 -0.029421 0.007973 -0.001860 0.011241 0.069105 -0.041679 0.013138 0.028541 8.845900 9.216914 1.056844 1.042079 8.355844 1.532595 8.964942 0.000002 111 C 8.620412 -0.044342 11.979049 -0.196389 26.545792 0.44865772E+03 0.10699878E+05 7.864424 7.101331 -0.260466 1.900693 0.998440 30.259226 89.474889 0.609322 0.421498 -1.054179 -0.078640 0.016151 0.068664 0.105640 -0.030690 0.020975 0.001342 0.016782 0.009494 -0.038417 0.000376 0.038041 8.333200 8.031019 -0.325349 0.458421 6.444869 1.055479 10.523711 0.000001 112 C 6.646548 1.543972 12.001138 -0.192355 25.402074 0.43702312E+03 0.10318346E+05 7.545765 6.955015 0.035053 2.000085 0.999105 29.483672 85.768682 0.624996 0.415072 -1.061911 0.032369 -0.079168 0.058150 0.103425 -0.021484 -0.008098 0.020898 0.011716 0.023354 -0.030585 -0.003203 0.033788 7.881481 6.452475 -0.111983 0.563498 7.817699 0.601553 9.374270 0.000001 113 C -1.222443 9.702370 9.330065 0.630041 22.032360 0.24492061E+03 0.50388805E+04 7.234227 5.556435 0.032460 2.074426 0.999709 21.808823 60.606370 0.629795 0.472714 -1.020696 0.047014 0.016981 0.032830 0.059804 -0.019170 -0.025491 0.059974 -0.145641 -0.053493 -0.075688 -0.038699 0.114387 8.302281 11.645464 0.160082 1.155973 5.098891 -2.180618 8.162488 0.000002 114 C -2.602012 9.748789 8.692882 -0.113498 30.422685 0.46658869E+03 0.11163042E+05 8.606018 7.228127 -0.290467 1.919963 0.997718 28.426766 82.392568 0.609690 0.419903 -1.062176 -0.083320 0.048726 0.006089 0.096714 0.005450 -0.011540 -0.014368 -0.010280 0.003992 -0.015782 -0.006610 0.022391 9.829898 14.645540 -1.062697 0.554326 7.596362 -1.187246 7.247791 0.000002 115 C -3.719796 9.283691 9.607027 -0.200207 27.022695 0.44053255E+03 0.10426782E+05 7.875853 6.974304 -0.126066 1.939581 0.999272 29.921126 87.278226 0.624998 0.414052 -1.062079 -0.016781 0.034177 -0.079998 0.088597 0.008859 -0.003025 -0.022543 0.027106 -0.010385 -0.031098 0.007601 0.023498 8.496001 11.540972 -0.667495 0.012857 7.071934 -0.774914 6.875099 0.000000 116 C 0.281240 -0.126694 8.128762 -0.196722 26.633871 0.44411862E+03 0.10535565E+05 7.797546 7.004907 -0.116531 1.942511 0.999165 29.986604 87.638688 0.623175 0.414321 -1.061646 -0.062811 -0.076515 -0.001981 0.099013 -0.004798 0.008959 -0.023537 0.010401 -0.014424 -0.027659 0.002519 0.025139 8.341610 10.853830 -1.189833 0.751318 7.849502 -0.777305 6.321499 0.000003 117 C 0.510041 8.767395 14.159066 0.636954 21.588252 0.24488404E+03 0.50513133E+04 7.249574 5.617288 -0.111271 2.035120 0.999152 21.796718 61.179427 0.614523 0.483197 -1.012427 -0.006258 -0.016450 -0.060603 0.063107 0.012444 0.013950 0.013739 0.171705 -0.209765 -0.077348 -0.045520 0.122868 8.268134 3.988256 0.214812 0.077701 8.155663 0.822812 12.660484 0.000001 118 C 0.540137 8.719563 15.676412 -0.115401 29.562987 0.46969173E+03 0.11248896E+05 8.429028 7.257587 -0.237698 1.938154 0.997549 28.357659 82.067261 0.608144 0.420536 -1.062439 0.045018 0.044695 0.075956 0.098963 -0.006243 0.009184 0.007700 -0.001276 -0.039786 -0.020234 0.007315 0.012920 9.364444 7.571497 -0.513990 0.745165 7.679605 1.734724 12.842230 0.000002 119 C 1.956560 8.344173 16.140282 -0.189790 25.668719 0.43799908E+03 0.10350573E+05 7.597741 6.960725 0.033776 1.995825 0.999171 29.657176 86.404822 0.624810 0.414827 -1.061717 -0.067259 0.026219 0.065443 0.097437 -0.015074 0.012481 -0.000600 0.020169 0.009227 -0.021055 -0.002109 0.023164 7.947245 7.430696 -0.403633 1.046097 6.736642 0.416206 9.674397 0.000004 120 C 3.304186 -1.223697 16.311897 -0.199252 26.904587 0.45305972E+03 0.10797477E+05 7.858808 7.088120 -0.077024 1.958306 0.999207 29.899789 87.484417 0.618018 0.415851 -1.061050 0.035818 -0.075273 0.053745 0.099184 -0.017371 0.003023 0.013784 -0.005641 0.020068 -0.025151 0.004332 0.020819 8.308800 7.071523 -0.633557 0.260846 7.824007 1.270942 10.030868 0.000003 121 C 6.826102 4.825050 1.178025 0.644749 22.025761 0.24014583E+03 0.49375826E+04 7.369655 5.584579 -0.086588 2.047045 0.999277 21.723235 61.203767 0.611688 0.487009 -1.008773 0.057845 -0.000244 0.040939 0.070867 -0.014596 0.007954 0.053624 -0.199714 -0.076364 -0.090891 -0.040655 0.131546 8.522579 11.816136 -0.308785 1.095817 4.864460 -1.871037 8.887141 0.000002 122 C 5.392663 4.936172 0.672356 -0.127377 30.559086 0.47371990E+03 0.11370885E+05 8.576468 7.241609 -0.274792 1.917368 0.998124 28.737365 83.289954 0.614687 0.415126 -1.065764 -0.058158 0.065010 -0.059063 0.105343 -0.006936 -0.002033 0.011232 -0.018278 -0.011305 -0.010980 -0.008006 0.018986 9.690571 12.266626 -2.511773 2.561687 7.958856 -0.427889 8.846232 0.000000 123 C 3.705333 2.924841 16.145379 -0.189803 26.413456 0.43142326E+03 0.10145960E+05 7.734799 6.888535 -0.065289 1.967659 0.999100 29.357538 85.030946 0.631444 0.412460 -1.064362 -0.078717 0.006794 0.055047 0.096295 -0.006876 0.010621 0.009071 0.023928 0.064024 -0.027310 0.000704 0.026605 8.296153 10.220851 -1.556957 1.357413 6.652845 -0.032379 8.014763 0.000002 124 C 4.678278 6.129571 1.321943 -0.184298 26.473424 0.42865243E+03 0.10059370E+05 7.762077 6.881415 0.037926 1.998576 0.999263 29.334019 84.729278 0.630027 0.414268 -1.063748 -0.044749 -0.040430 -0.067427 0.090463 -0.016989 -0.005555 0.034176 0.021217 0.014900 -0.041582 0.002855 0.038727 8.392102 10.543658 -2.271834 1.268170 7.594561 0.171772 7.038088 0.000002 125 C -1.697116 6.883798 2.841159 0.622039 20.233950 0.26110626E+03 0.54954495E+04 7.032245 5.870663 -0.299402 1.964977 0.998870 22.615792 64.983734 0.587939 0.494981 -1.002235 -0.005475 -0.055535 0.004283 0.055968 -0.050040 0.070669 -0.021061 0.033918 0.141249 -0.083041 -0.027182 0.110222 7.677386 6.982726 2.142253 -0.939665 9.853348 1.918737 6.196083 0.000002 126 C -0.876196 8.155509 2.821788 -0.114769 28.208302 0.46864197E+03 0.11254440E+05 8.211210 7.293350 -0.343511 1.902195 0.997463 28.752252 84.223042 0.599210 0.425642 -1.055759 0.036318 0.047498 0.075831 0.096569 -0.028012 -0.003958 0.007166 0.021217 0.069105 -0.041679 0.013138 0.028541 8.845906 7.866408 0.675227 1.191479 9.706353 1.419566 8.964957 0.000002 127 C -1.588852 9.338191 3.483270 -0.196389 26.545795 0.44865781E+03 0.10699881E+05 7.864425 7.101331 -0.260466 1.900693 0.998440 30.259228 89.474898 0.609322 0.421498 -1.054179 0.036927 -0.071284 0.068664 0.105640 -0.030543 -0.004412 0.020549 0.017824 0.009495 -0.038417 0.000376 0.038041 8.333203 6.732433 -0.692293 0.891054 7.743454 0.728160 10.523721 0.000001 128 C 0.476359 7.870613 3.505359 -0.192355 25.402079 0.43702306E+03 0.10318344E+05 7.545765 6.955013 0.035054 2.000085 0.999105 29.483668 85.768660 0.624997 0.415071 -1.061911 -0.084987 0.009622 0.058150 0.103425 -0.021372 0.022313 -0.002110 0.012504 0.023354 -0.030584 -0.003203 0.033787 7.881483 7.775350 0.261835 0.425655 6.494818 0.705845 9.374282 0.000001 129 C 10.467126 2.516637 0.834286 0.630041 22.032339 0.24492042E+03 0.50388763E+04 7.234225 5.556435 0.032459 2.074426 0.999709 21.808824 60.606393 0.629794 0.472714 -1.020695 0.003557 0.049860 0.032830 0.059804 0.021776 0.064646 -0.008222 0.144168 -0.053493 -0.075688 -0.038699 0.114387 8.302276 5.499192 -1.576699 -2.412790 11.245142 0.519439 8.162494 0.000003 130 C 10.886938 1.201675 0.197102 -0.113498 30.422667 0.46658876E+03 0.11163044E+05 8.606015 7.228128 -0.290468 1.919962 0.997718 28.426773 82.392599 0.609690 0.419903 -1.062176 0.069548 -0.066931 0.006089 0.096714 0.007334 -0.010688 -0.015012 0.003056 0.003993 -0.015782 -0.006610 0.022391 9.829891 8.673783 -2.750164 -1.293241 13.568098 0.210588 7.247792 0.000002 131 C 10.743323 -0.000461 1.111248 -0.200207 27.022704 0.44053278E+03 0.10426789E+05 7.875855 6.974305 -0.126067 1.939580 0.999272 29.921144 87.278301 0.624998 0.414052 -1.062079 0.037452 -0.006855 -0.079998 0.088597 0.000456 -0.020871 -0.009041 -0.032370 -0.010386 -0.031098 0.007600 0.023498 8.496003 7.751738 -1.738242 -0.749210 10.861165 -0.198343 6.875106 -0.000000 132 C -0.996344 -0.818483 16.624541 -0.196722 26.633858 0.44411835E+03 0.10535557E+05 7.797542 7.004904 -0.116531 1.942511 0.999165 29.986598 87.638656 0.623176 0.414321 -1.061647 -0.056551 -0.081250 -0.001981 0.099013 -0.006810 -0.025086 0.002221 -0.003841 -0.014424 -0.027659 0.002520 0.025139 8.341605 8.694362 -1.800039 -0.952318 10.008955 0.511635 6.321498 0.000003 133 C 9.096272 3.929591 5.663287 0.636959 21.588298 0.24488426E+03 0.50513180E+04 7.249587 5.617294 -0.111285 2.035116 0.999152 21.796681 61.179289 0.614522 0.483197 -1.012426 -0.014131 -0.010494 -0.060605 0.063109 -0.034329 0.009428 0.017159 -0.159329 -0.209761 -0.077347 -0.045517 0.122864 8.268153 7.735098 1.273596 0.770689 4.408852 0.298534 12.660508 0.000001 134 C 9.042059 3.945546 7.180633 -0.115402 29.563006 0.46969237E+03 0.11248915E+05 8.429028 7.257590 -0.237698 1.938153 0.997549 28.357695 82.067381 0.608144 0.420535 -1.062439 0.030770 0.055476 0.075958 0.098964 -0.004986 0.004912 0.010931 0.007622 -0.039784 -0.020233 0.007313 0.012920 9.364439 7.940614 -0.409681 1.466715 7.310495 1.188814 12.842208 0.000002 135 C 8.295650 5.206517 7.644502 -0.189790 25.668709 0.43799908E+03 0.10350572E+05 7.597738 6.960725 0.033778 1.995825 0.999171 29.657175 86.404783 0.624810 0.414827 -1.061717 0.043521 -0.057594 0.065443 0.097437 -0.018124 -0.003972 0.011847 -0.001408 0.009226 -0.021055 -0.002110 0.023164 7.947239 6.999196 -0.525561 0.116048 7.168142 1.119857 9.674377 0.000004 136 C -1.278138 3.901593 7.816117 -0.199251 26.904602 0.45306019E+03 0.10797492E+05 7.858810 7.088123 -0.077026 1.958305 0.999207 29.899820 87.484537 0.618018 0.415851 -1.061050 -0.082177 0.014000 0.053745 0.099185 -0.013326 0.012442 0.006658 0.022990 0.020066 -0.025151 0.004332 0.020819 8.308798 8.099955 -0.342950 1.152114 6.795586 0.596620 10.030855 0.000003 137 C 4.941483 2.334086 7.317755 0.644749 22.025769 0.24014600E+03 0.49375866E+04 7.369657 5.584582 -0.086588 2.047046 0.999277 21.723228 61.203741 0.611687 0.487009 -1.008773 0.015964 -0.055599 -0.040938 0.070867 0.039824 0.049441 0.022236 0.185456 -0.076364 -0.090891 -0.040655 0.131546 8.522582 5.540106 -2.082240 -2.098515 11.140498 0.545738 8.887142 0.000002 138 C 4.444757 3.683293 7.823424 -0.127377 30.559089 0.47371998E+03 0.11370887E+05 8.576468 7.241610 -0.274791 1.917368 0.998124 28.737359 83.289926 0.614687 0.415126 -1.065764 -0.078375 0.038288 0.059063 0.105343 -0.001127 0.011361 0.001098 0.022836 -0.011305 -0.010980 -0.008006 0.018987 9.690572 9.591953 -3.267567 -1.108361 10.633523 2.348806 8.846241 0.000000 139 C 4.325570 3.744630 9.341959 -0.189803 26.413406 0.43142217E+03 0.10145927E+05 7.734788 6.888525 -0.065287 1.967661 0.999100 29.357510 85.030821 0.631445 0.412459 -1.064362 -0.027944 0.073904 -0.055047 0.096295 -0.012121 0.005840 0.012687 -0.013192 0.064023 -0.027310 0.000704 0.026605 8.296141 7.731511 -2.260371 -0.400281 9.142156 1.297471 8.014758 0.000002 140 C 3.102067 4.046240 7.173836 -0.184297 26.473384 0.42865175E+03 0.10059350E+05 7.762068 6.881409 0.037929 1.998577 0.999263 29.333997 84.729186 0.630027 0.414268 -1.063748 0.026738 0.054057 0.067427 0.090463 -0.020028 0.034398 0.003947 -0.000297 0.014900 -0.041582 0.002855 0.038727 8.392092 9.001606 -2.707565 -0.179550 9.136584 1.267091 7.038086 0.000002 141 C 0.642616 9.976299 5.654621 0.622039 20.233972 0.26110651E+03 0.54954558E+04 7.032250 5.870665 -0.299402 1.964976 0.998871 22.615792 64.983735 0.587938 0.494981 -1.002235 0.051954 0.020370 -0.004284 0.055968 -0.051515 -0.039484 0.062279 0.023477 0.141249 -0.083041 -0.027182 0.110223 7.677393 8.519924 2.576630 2.101963 8.316166 -0.382493 6.196091 0.000002 142 C -0.357944 8.840501 5.673991 -0.114769 28.208304 0.46864181E+03 0.11254435E+05 8.211209 7.293348 -0.343510 1.902195 0.997463 28.752255 84.223050 0.599210 0.425642 -1.055759 -0.035832 -0.047866 -0.075831 0.096569 -0.029421 0.007973 -0.001860 0.011241 0.069105 -0.041679 0.013138 0.028541 8.845906 9.216922 1.056848 1.042083 8.355844 1.532597 8.964952 0.000001 143 C -1.689850 9.204698 5.012510 -0.196389 26.545800 0.44865778E+03 0.10699880E+05 7.864426 7.101331 -0.260466 1.900693 0.998440 30.259231 89.474907 0.609322 0.421498 -1.054179 0.078640 -0.016151 -0.068664 0.105640 -0.030690 0.020975 0.001343 0.016782 0.009495 -0.038417 0.000376 0.038041 8.333204 8.031023 -0.325347 0.458423 6.444870 1.055480 10.523719 0.000001 144 C 0.284014 7.616384 4.990421 -0.192355 25.402076 0.43702306E+03 0.10318344E+05 7.545765 6.955014 0.035054 2.000085 0.999105 29.483672 85.768676 0.624996 0.415071 -1.061911 -0.032369 0.079168 -0.058150 0.103425 -0.021484 -0.008098 0.020898 0.011716 0.023353 -0.030584 -0.003203 0.033788 7.881482 6.452475 -0.111978 0.563498 7.817695 0.601553 9.374277 0.000001 145 C 8.153005 -0.542014 7.661494 0.630041 22.032347 0.24492043E+03 0.50388763E+04 7.234226 5.556434 0.032458 2.074425 0.999709 21.808821 60.606381 0.629794 0.472714 -1.020695 -0.047014 -0.016981 -0.032830 0.059804 -0.019170 -0.025491 0.059974 -0.145640 -0.053493 -0.075688 -0.038699 0.114387 8.302280 11.645458 0.160083 1.155968 5.098890 -2.180619 8.162491 0.000003 146 C 9.532574 -0.588433 8.298677 -0.113498 30.422687 0.46658879E+03 0.11163045E+05 8.606019 7.228128 -0.290468 1.919963 0.997718 28.426770 82.392587 0.609690 0.419903 -1.062176 0.083321 -0.048726 -0.006089 0.096714 0.005450 -0.011540 -0.014368 -0.010280 0.003993 -0.015782 -0.006610 0.022391 9.829897 14.645537 -1.062697 0.554324 7.596362 -1.187248 7.247793 0.000002 147 C 10.650358 -0.123335 7.384532 -0.200207 27.022708 0.44053275E+03 0.10426788E+05 7.875856 6.974305 -0.126067 1.939580 0.999272 29.921140 87.278287 0.624998 0.414052 -1.062079 0.016781 -0.034177 0.079998 0.088597 0.008859 -0.003025 -0.022543 0.027106 -0.010385 -0.031098 0.007600 0.023498 8.496006 11.540977 -0.667497 0.012859 7.071937 -0.774915 6.875102 0.000000 148 C 6.649322 9.287050 8.862797 -0.196722 26.633874 0.44411874E+03 0.10535569E+05 7.797546 7.004908 -0.116532 1.942511 0.999165 29.986609 87.638707 0.623175 0.414321 -1.061646 0.062811 0.076515 0.001981 0.099013 -0.004798 0.008959 -0.023537 0.010401 -0.014424 -0.027659 0.002519 0.025139 8.341610 10.853828 -1.189832 0.751316 7.849503 -0.777306 6.321500 0.000003 149 C 6.420521 0.392961 2.832493 0.636959 21.588287 0.24488404E+03 0.50513124E+04 7.249585 5.617291 -0.111284 2.035116 0.999152 21.796676 61.179268 0.614522 0.483197 -1.012426 0.006256 0.016452 0.060604 0.063109 0.012441 0.013948 0.013739 0.171700 -0.209761 -0.077346 -0.045517 0.122864 8.268151 3.988257 0.214830 0.077713 8.155691 0.822826 12.660506 0.000001 150 C 6.390425 0.440793 1.315147 -0.115403 29.563017 0.46969247E+03 0.11248918E+05 8.429031 7.257591 -0.237697 1.938154 0.997549 28.357685 82.067334 0.608144 0.420535 -1.062439 -0.045018 -0.044696 -0.075957 0.098964 -0.006243 0.009183 0.007699 -0.001276 -0.039785 -0.020233 0.007314 0.012920 9.364445 7.571500 -0.513982 0.745178 7.679608 1.734721 12.842229 0.000002 151 C 4.974002 0.816183 0.851277 -0.189790 25.668704 0.43799875E+03 0.10350561E+05 7.597735 6.960722 0.033780 1.995826 0.999171 29.657149 86.404669 0.624810 0.414827 -1.061717 0.067259 -0.026219 -0.065443 0.097437 -0.015075 0.012480 -0.000601 0.020171 0.009227 -0.021055 -0.002109 0.023164 7.947238 7.430703 -0.403629 1.046100 6.736629 0.416196 9.674383 0.000005 152 C 3.626376 10.384053 0.679662 -0.199251 26.904574 0.45305942E+03 0.10797468E+05 7.858806 7.088118 -0.077025 1.958306 0.999207 29.899782 87.484395 0.618018 0.415851 -1.061050 -0.035818 0.075273 -0.053745 0.099185 -0.017371 0.003023 0.013784 -0.005641 0.020067 -0.025151 0.004332 0.020819 8.308798 7.071517 -0.633553 0.260848 7.824001 1.270945 10.030876 0.000003 153 O -0.035073 4.736288 14.590652 -0.616078 45.168725 0.69674340E+03 0.17872810E+05 10.052052 8.157189 0.038475 2.029456 0.997142 29.623172 80.464567 0.666725 0.358129 -1.139559 -0.025454 -0.019700 0.046771 0.056776 -0.016307 0.019898 -0.015478 -0.092334 0.119094 -0.071492 0.016218 0.055274 11.446180 9.253408 -0.243534 2.347804 8.120498 -4.605826 16.964636 -0.000001 154 O -0.864489 4.067237 16.530408 -0.514657 35.724981 0.53295424E+03 0.12749753E+05 8.566969 7.136600 0.534605 2.242493 0.995644 26.715147 69.441058 0.714447 0.358364 -1.142557 0.018039 -0.008727 0.005433 0.020763 0.017762 -0.061903 0.029408 -0.100414 -0.065849 -0.099774 0.029192 0.070582 9.496810 14.085128 1.907249 -3.547937 5.984946 -1.111022 8.420355 0.000002 155 O 8.132706 3.286931 14.799138 -0.629003 38.040132 0.63152848E+03 0.15841662E+05 8.987209 7.769355 0.036650 2.040476 0.995360 29.288365 79.239332 0.681224 0.358433 -1.136807 -0.027110 -0.021970 -0.040667 0.053586 -0.050681 0.007868 0.020503 -0.069750 0.044009 -0.072058 0.012916 0.059142 9.882857 6.596075 0.217092 -1.038530 12.426687 4.010160 10.625808 0.000001 156 O -2.028571 2.391799 13.511688 -0.539342 26.578051 0.45603095E+03 0.10514769E+05 6.912180 6.548170 0.784721 2.312133 0.997333 26.878224 69.064206 0.753397 0.352596 -1.144781 -0.010087 -0.019870 0.001009 0.022307 -0.002195 0.014431 -0.033751 0.098764 0.089331 -0.075180 0.022864 0.052315 6.998347 7.989411 1.556352 -1.633798 6.698146 0.045945 6.307484 0.000002 157 O -2.969163 6.654403 15.029034 -0.561939 31.436330 0.48126392E+03 0.11213279E+05 7.721734 6.664404 0.765711 2.303125 0.998174 26.938297 68.902857 0.759602 0.346075 -1.153592 -0.022816 -0.004568 0.008317 0.024710 -0.001955 -0.021807 0.026010 0.095270 0.118070 -0.073410 0.013361 0.060049 8.342684 6.788199 -1.316593 -3.516300 7.376791 1.913750 10.863062 -0.000001 158 O -3.791861 5.621502 16.836766 -0.593100 39.339268 0.59377322E+03 0.14632652E+05 9.159804 7.560011 0.234466 2.122028 0.994970 28.199646 75.046436 0.688570 0.360957 -1.137463 -0.019506 0.020473 -0.016512 0.032746 0.026877 0.045570 -0.043757 0.000057 -0.032906 -0.079565 0.032306 0.047260 10.311366 6.045562 -0.201270 -0.604882 16.621987 -3.169004 8.266549 0.000002 159 O -1.103735 5.472573 11.983127 -0.634634 43.777366 0.66401903E+03 0.16824925E+05 9.834940 7.977240 0.245311 2.109496 0.995920 29.158924 78.643885 0.672632 0.359382 -1.138890 -0.046405 0.020050 -0.019747 0.054271 0.000227 0.051294 0.016223 -0.038573 -0.075587 -0.069572 0.024192 0.045380 11.091412 13.305030 2.952977 4.688235 6.834478 1.109956 13.134727 -0.000001 160 O 8.482036 4.957547 11.919579 -0.515779 26.221174 0.41691366E+03 0.93797016E+04 6.823442 6.197109 0.854027 2.345376 0.998494 26.103104 65.794611 0.788133 0.345433 -1.153124 0.001885 0.001467 0.001843 0.003016 0.002814 -0.057354 -0.012768 -0.041510 -0.086592 -0.076632 0.027747 0.048885 7.106819 7.709471 1.270652 -1.641743 5.088036 -1.034839 8.522950 -0.000001 161 O 1.565263 6.851507 10.896687 -0.616113 45.170358 0.69676588E+03 0.17873525E+05 10.052240 8.157276 0.038662 2.029507 0.997140 29.623687 80.466182 0.666727 0.358125 -1.139562 0.012031 0.029859 -0.046793 0.056797 0.010273 -0.020301 0.014960 0.095762 0.119000 -0.071493 0.016234 0.055259 11.446444 8.331825 -0.503985 -5.070840 9.042238 1.006806 16.965268 -0.000001 162 O 1.983562 7.831602 8.956930 -0.514655 35.724775 0.53294954E+03 0.12749610E+05 8.566929 7.136561 0.534613 2.242498 0.995644 26.715046 69.440662 0.714450 0.358363 -1.142558 0.013303 -0.014985 -0.005434 0.020761 0.041412 0.045131 -0.051575 0.066976 -0.065845 -0.099775 0.029193 0.070581 9.496768 5.585705 -0.494466 -0.104373 14.484237 -3.716374 8.420361 0.000002 163 O 5.181050 -0.614372 10.688200 -0.629002 38.040083 0.63152722E+03 0.15841623E+05 8.987201 7.769347 0.036648 2.040476 0.995360 29.288347 79.239265 0.681224 0.358433 -1.136807 0.013770 0.032064 0.040667 0.053587 -0.024933 0.017591 0.013146 0.112483 0.044008 -0.072058 0.012916 0.059142 9.882848 11.881911 1.710746 4.141454 7.140834 0.091076 10.625800 0.000001 164 O 3.279320 9.407416 11.975651 -0.539344 26.578138 0.45603294E+03 0.10514824E+05 6.912191 6.548180 0.784744 2.312139 0.997333 26.878255 69.064271 0.753397 0.352595 -1.144781 0.016380 0.015112 -0.001009 0.022309 -0.027716 -0.036403 0.004711 -0.081859 0.089331 -0.075179 0.022863 0.052316 6.998359 5.979100 0.988296 0.488488 8.708489 -1.559745 6.307489 0.000002 165 O -1.078433 9.153445 10.458305 -0.561939 31.436265 0.48126282E+03 0.11213246E+05 7.721723 6.664396 0.765715 2.303127 0.998174 26.938271 68.902754 0.759603 0.346075 -1.153592 -0.001810 0.023198 -0.008318 0.024710 -0.026596 0.030960 -0.013913 -0.079134 0.118069 -0.073409 0.013361 0.060049 8.342672 8.022316 -0.967862 2.797814 6.142659 -2.863392 10.863039 -0.000001 166 O 2.876377 -1.043687 8.650573 -0.593100 39.339259 0.59377275E+03 0.14632638E+05 9.159801 7.560007 0.234467 2.122028 0.994970 28.199640 75.046407 0.688570 0.360957 -1.137463 -0.025006 0.013204 0.016511 0.032746 0.022888 -0.054500 0.031954 -0.028181 -0.032906 -0.079566 0.032306 0.047260 10.311366 15.945269 2.596145 -2.885096 6.722293 -1.443826 8.266537 0.000002 167 O 0.566125 7.679683 13.504211 -0.634614 43.776696 0.66399901E+03 0.16824298E+05 9.834856 7.977134 0.245186 2.109465 0.995922 29.158469 78.642490 0.672634 0.359383 -1.138888 -0.031921 0.039198 0.019748 0.054272 0.010293 0.001664 0.053773 0.032601 -0.075581 -0.069566 0.024178 0.045388 11.091341 5.767406 0.822886 -0.206791 14.371967 4.813530 13.134652 -0.000001 168 O 3.668379 -1.404825 13.567760 -0.515772 26.220941 0.41690882E+03 0.93795654E+04 6.823402 6.197075 0.854024 2.345377 0.998494 26.102993 65.794233 0.788135 0.345433 -1.153124 -0.000900 -0.002209 -0.001842 0.003013 0.013261 0.003310 -0.058665 0.032430 -0.086595 -0.076634 0.027749 0.048885 7.106773 4.616841 0.396743 -0.549395 8.180608 -1.861258 8.522871 -0.000001 169 O 6.965635 4.424068 2.400907 -0.616104 45.169094 0.69674233E+03 0.17872758E+05 10.052043 8.157130 0.038577 2.029485 0.997139 29.623306 80.464610 0.666734 0.358124 -1.139563 0.025455 0.019704 -0.046787 0.056791 -0.016307 0.019906 -0.015468 -0.092339 0.119018 -0.071486 0.016229 0.055257 11.446215 9.253262 -0.243564 2.347800 8.120533 -4.605956 16.964850 -0.000001 170 O 7.795051 5.093119 0.461151 -0.514659 35.724977 0.53295427E+03 0.12749753E+05 8.566964 7.136598 0.534607 2.242494 0.995644 26.715150 69.441052 0.714448 0.358363 -1.142557 -0.018038 0.008727 -0.005433 0.020762 0.017762 -0.061904 0.029408 -0.100415 -0.065847 -0.099775 0.029193 0.070582 9.496801 14.085086 1.907245 -3.547934 5.984946 -1.111029 8.420370 0.000002 171 O -1.202144 5.873425 2.192421 -0.629002 38.040095 0.63152757E+03 0.15841634E+05 8.987205 7.769350 0.036648 2.040476 0.995360 29.288345 79.239267 0.681224 0.358433 -1.136807 0.027110 0.021970 0.040667 0.053586 -0.050681 0.007867 0.020503 -0.069750 0.044007 -0.072058 0.012915 0.059142 9.882853 6.596074 0.217095 -1.038532 12.426681 4.010160 10.625804 0.000001 172 O 8.959133 6.768557 3.479871 -0.539344 26.578135 0.45603278E+03 0.10514822E+05 6.912196 6.548184 0.784728 2.312134 0.997333 26.878264 69.064354 0.753396 0.352596 -1.144780 0.010088 0.019872 -0.001010 0.022309 -0.002196 0.014432 -0.033750 0.098764 0.089331 -0.075179 0.022863 0.052316 6.998365 7.989429 1.556362 -1.633803 6.698168 0.045946 6.307497 0.000002 173 O 9.899725 2.505953 1.962525 -0.561940 31.436429 0.48126581E+03 0.11213336E+05 7.721753 6.664420 0.765701 2.303121 0.998173 26.938338 68.903028 0.759601 0.346076 -1.153591 0.022817 0.004568 -0.008318 0.024712 -0.001956 -0.021806 0.026010 0.095268 0.118069 -0.073409 0.013362 0.060047 8.342706 6.788217 -1.316600 -3.516313 7.376811 1.913758 10.863090 -0.000001 174 O -0.988577 3.538854 0.154793 -0.593099 39.339224 0.59377239E+03 0.14632627E+05 9.159797 7.560005 0.234466 2.122028 0.994970 28.199630 75.046379 0.688570 0.360957 -1.137463 0.019506 -0.020473 0.016511 0.032745 0.026877 0.045570 -0.043757 0.000057 -0.032905 -0.079566 0.032306 0.047260 10.311358 6.045557 -0.201268 -0.604883 16.621973 -3.169001 8.266542 0.000002 175 O 8.034297 3.687783 5.008432 -0.634619 43.775508 0.66397410E+03 0.16823488E+05 9.834629 7.976944 0.245225 2.109486 0.995920 29.158070 78.640661 0.672648 0.359379 -1.138893 0.046403 -0.020051 0.019751 0.054271 0.000240 0.051293 0.016224 -0.038539 -0.075579 -0.069561 0.024175 0.045386 11.091086 13.304761 2.952887 4.688269 6.834228 1.109981 13.134268 -0.000001 176 O -1.551474 4.202809 5.071980 -0.515775 26.221001 0.41691001E+03 0.93795986E+04 6.823412 6.197083 0.854022 2.345376 0.998494 26.103022 65.794321 0.788135 0.345433 -1.153124 -0.001880 -0.001466 -0.001842 0.003013 0.002812 -0.057355 -0.012768 -0.041512 -0.086594 -0.076634 0.027749 0.048884 7.106787 7.709444 1.270647 -1.641731 5.088016 -1.034829 8.522900 -0.000001 177 O 5.365299 2.308849 6.094872 -0.616104 45.169091 0.69674262E+03 0.17872767E+05 10.052043 8.157131 0.038577 2.029485 0.997139 29.623298 80.464580 0.666734 0.358124 -1.139563 -0.012040 -0.029854 0.046787 0.056791 0.010268 -0.020298 0.014950 0.095753 0.119018 -0.071487 0.016229 0.055257 11.446215 8.331766 -0.503955 -5.070824 9.042033 1.006843 16.964848 -0.000001 178 O 4.947000 1.328754 8.034629 -0.514659 35.724940 0.53295361E+03 0.12749733E+05 8.566956 7.136591 0.534611 2.242495 0.995644 26.715143 69.441009 0.714448 0.358363 -1.142558 -0.013303 0.014985 0.005433 0.020761 0.041412 0.045133 -0.051574 0.066974 -0.065847 -0.099775 0.029193 0.070582 9.496792 5.585725 -0.494467 -0.104380 14.484290 -3.716355 8.420361 0.000002 179 O 1.749512 9.774728 6.303359 -0.629003 38.040115 0.63152750E+03 0.15841632E+05 8.987207 7.769349 0.036649 2.040476 0.995360 29.288352 79.239286 0.681224 0.358433 -1.136807 -0.013770 -0.032063 -0.040667 0.053586 -0.024933 0.017591 0.013147 0.112484 0.044007 -0.072058 0.012916 0.059142 9.882859 11.881929 1.710751 4.141459 7.140834 0.091076 10.625814 0.000001 180 O 3.651242 -0.247060 5.015908 -0.539343 26.578141 0.45603316E+03 0.10514833E+05 6.912198 6.548187 0.784728 2.312134 0.997333 26.878258 69.064334 0.753396 0.352596 -1.144780 -0.016380 -0.015112 0.001010 0.022309 -0.027716 -0.036403 0.004711 -0.081859 0.089331 -0.075179 0.022863 0.052316 6.998366 5.979113 0.988295 0.488491 8.708485 -1.559743 6.307500 0.000002 181 O 8.008995 0.006911 6.533254 -0.561940 31.436419 0.48126578E+03 0.11213334E+05 7.721752 6.664419 0.765701 2.303121 0.998173 26.938332 68.903004 0.759601 0.346076 -1.153591 0.001809 -0.023199 0.008318 0.024711 -0.026596 0.030960 -0.013911 -0.079132 0.118069 -0.073409 0.013362 0.060047 8.342704 8.022343 -0.967864 2.797823 6.142681 -2.863405 10.863089 -0.000001 182 O 7.238729 -1.065660 8.340986 -0.593100 39.339261 0.59377273E+03 0.14632637E+05 9.159802 7.560007 0.234468 2.122028 0.994970 28.199639 75.046405 0.688570 0.360957 -1.137463 0.025006 -0.013203 -0.016512 0.032746 0.022887 -0.054500 0.031954 -0.028181 -0.032906 -0.079566 0.032305 0.047260 10.311367 15.945263 2.596147 -2.885106 6.722293 -1.443830 8.266544 0.000002 183 O 6.364437 1.480673 3.487348 -0.634619 43.775494 0.66397382E+03 0.16823478E+05 9.834627 7.976942 0.245225 2.109486 0.995920 29.158060 78.640624 0.672648 0.359379 -1.138893 0.031913 -0.039202 -0.019751 0.054271 0.010289 0.001665 0.053772 0.032588 -0.075579 -0.069561 0.024175 0.045386 11.091086 5.767261 0.822973 -0.206716 14.371727 4.813438 13.134269 -0.000001 184 O 3.262183 10.565181 3.423799 -0.515775 26.220981 0.41690943E+03 0.93795822E+04 6.823407 6.197078 0.854023 2.345377 0.998494 26.103020 65.794305 0.788135 0.345433 -1.153124 0.000899 0.002208 0.001842 0.003013 0.013259 0.003309 -0.058666 0.032429 -0.086594 -0.076634 0.027749 0.048885 7.106782 4.616846 0.396753 -0.549402 8.180607 -1.861264 8.522894 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000180 The total net atomic charge of the unit cell is -0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 18088 The rms potential error without charges in kcal/mol is= 8.87293 The rms potential error with partial charges in kcal/mol is= 1.19593 The RRMSE value at monopole order= 0.13478 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19054 The RRMSE value at monopole order with cloud penetration is= 0.13418 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34222 The RRMSE value at dipole order= 0.03857 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32465 The RRMSE value at dipole order with cloud penetration= 0.03659 ****************************************************** 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.