176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.492000 0.000000 0.000000 }, { 0.000000 14.537000 0.000000 }, { 0.000000 -6.967263 22.341836 }] Dy 0.670858 6.895163 17.280963 2.039173 Dy 0.670858 -2.809057 16.231791 2.039173 Dy 9.821142 0.674574 5.060873 2.039171 Dy 9.821142 10.378794 6.110045 2.039172 P 9.006857 5.053993 19.643166 0.874301 P 9.006857 -0.967887 13.869588 0.874301 P 1.485143 2.515744 2.698670 0.874300 P 1.485143 8.537624 8.472248 0.874301 H 7.691685 6.146044 17.397588 0.118235 H 5.498857 6.589255 16.792124 0.131161 H 4.226178 5.181636 20.317666 0.129324 H 6.409563 4.662988 20.880680 0.101571 H 9.091318 7.085950 21.609024 0.115123 H 9.221419 -0.389855 1.543821 0.120253 H 9.254993 10.168112 1.740429 0.126943 H 9.150073 3.090324 21.760948 0.109408 H 0.918050 3.666510 19.158124 0.121487 H 1.523438 1.594922 18.398502 0.125825 H 8.181662 0.527405 18.199660 0.122756 H 7.537453 2.651361 18.907896 0.113803 H 7.691685 -2.059939 16.115166 0.118235 H 5.498857 -2.503149 16.720630 0.131158 H 4.226178 -1.095531 13.195088 0.129323 H 6.409563 -0.576882 12.632074 0.101571 H 9.091318 -2.999845 11.903730 0.115122 H 9.221419 11.443223 9.627097 0.120253 H 9.254993 0.885257 9.430489 0.126943 H 9.150073 0.995782 11.751806 0.109408 H 0.918050 0.419595 14.354630 0.121487 H 1.523438 2.491184 15.114252 0.125825 H 8.181662 3.558700 15.313094 0.122757 H 7.537453 1.434744 14.604858 0.113803 H 2.800315 1.423693 4.944248 0.118235 H 4.993143 0.980482 5.549712 0.131160 H 6.265822 2.388101 2.024170 0.129324 H 4.082437 2.906749 1.461156 0.101571 H 1.400682 0.483787 0.732812 0.115122 H 1.270581 7.959592 20.798015 0.120253 H 1.237007 -2.598375 20.601407 0.126943 H 1.341927 4.479413 0.580888 0.109408 H 9.573950 3.903227 3.183712 0.121487 H 8.968562 5.974815 3.943334 0.125825 H 2.310338 7.042332 4.142176 0.122756 H 2.954547 4.918376 3.433940 0.113803 H 2.800315 9.629676 6.226670 0.118235 H 4.993143 10.072886 5.621206 0.131161 H 6.265822 8.665268 9.146748 0.129324 H 4.082437 8.146619 9.709762 0.101571 H 1.400682 10.569582 10.438106 0.115122 H 1.270581 -3.873486 12.714739 0.120253 H 1.237007 6.684480 12.911347 0.126943 H 1.341927 6.573955 10.590030 0.109408 H 9.573950 7.150142 7.987206 0.121487 H 8.968562 5.078553 7.227584 0.125824 H 2.310338 4.011037 7.028742 0.122757 H 2.954547 6.134993 7.736978 0.113803 H 7.811294 -5.225447 16.756377 0.044132 H 2.680706 -1.741816 5.585459 0.044130 C 7.311875 5.358704 19.218447 -0.152879 C 7.003410 5.939606 17.989646 -0.061656 C 5.684566 6.218138 17.623240 -0.093743 C 4.681530 5.946294 18.485635 0.012839 C 4.922846 5.364875 19.730075 -0.111804 C 6.237494 5.069175 20.062969 -0.093052 C 3.237831 6.288212 18.130400 0.566751 C 9.109154 5.092849 21.441460 -0.129558 C 9.132237 6.295193 22.098310 -0.073326 C 9.211976 13.320778 1.117092 -0.092983 C 9.280174 12.167183 1.865543 -0.012297 C 9.236108 10.949966 1.237738 -0.085650 C 9.162664 3.915237 22.187677 -0.103646 C 9.385094 12.236155 3.369149 0.671002 C 9.423914 3.377077 19.093333 -0.136511 C 0.261251 3.042949 18.948111 -0.083220 C 0.623225 1.804126 18.496806 -0.082832 C 10.161502 0.868844 18.186255 0.002061 C 8.827969 1.173684 18.369458 -0.096306 C 8.437666 2.439946 18.807358 -0.100358 C 0.031476 -0.460642 17.587493 0.550093 C 7.311875 -1.272598 14.294307 -0.152879 C 7.003410 -1.853501 15.523108 -0.061656 C 5.684566 -2.132032 15.889514 -0.093744 C 4.681530 -1.860188 15.027119 0.012840 C 4.922846 -1.278770 13.782679 -0.111805 C 6.237494 -0.983069 13.449785 -0.093051 C 3.237831 -2.202106 15.382354 0.566742 C 9.109154 -1.006743 12.071294 -0.129558 C 9.132237 -2.209087 11.414444 -0.073326 C 9.211976 -2.267409 10.053826 -0.092983 C 9.280174 -1.113814 9.305375 -0.012296 C 9.236108 0.103402 9.933180 -0.085650 C 9.162664 0.170868 11.325077 -0.103646 C 9.385094 -1.182786 7.801769 0.671001 C 9.423914 0.709028 14.419421 -0.136511 C 0.261251 1.043157 14.564643 -0.083220 C 0.623225 2.281979 15.015948 -0.082833 C 10.161502 3.217261 15.326499 0.002062 C 8.827969 2.912422 15.143296 -0.096307 C 8.437666 1.646159 14.705396 -0.100358 C 0.031476 4.546748 15.925261 0.550092 C 3.180125 2.211033 3.123389 -0.152879 C 3.488590 1.630131 4.352190 -0.061656 C 4.807434 1.351599 4.718596 -0.093744 C 5.810470 1.623443 3.856201 0.012840 C 5.569154 2.204862 2.611761 -0.111803 C 4.254506 2.500562 2.278867 -0.093051 C 7.254169 1.281525 4.211436 0.566747 C 1.382846 2.476888 0.900376 -0.129558 C 1.359763 1.274544 0.243526 -0.073326 C 1.280024 -5.751041 21.224744 -0.092983 C 1.211826 -4.597446 20.476293 -0.012297 C 1.255892 -3.380229 21.104098 -0.085651 C 1.329336 3.654500 0.154159 -0.103646 C 1.106906 -4.666418 18.972687 0.671002 C 1.068086 4.192660 3.248503 -0.136511 C 10.230749 4.526788 3.393725 -0.083220 C 9.868775 5.765611 3.845030 -0.082833 C 0.330498 6.700893 4.155581 0.002060 C 1.664031 6.396053 3.972378 -0.096307 C 2.054334 5.129791 3.534478 -0.100358 C -0.031476 8.030379 4.754343 0.550093 C 3.180125 8.842335 8.047529 -0.152879 C 3.488590 9.423238 6.818728 -0.061656 C 4.807434 9.701769 6.452322 -0.093744 C 5.810470 9.429925 7.314717 0.012842 C 5.569154 8.848507 8.559157 -0.111804 C 4.254506 8.552806 8.892051 -0.093052 C 7.254169 9.771843 6.959482 0.566742 C 1.382846 8.576480 10.270542 -0.129559 C 1.359763 9.778824 10.927392 -0.073326 C 1.280024 9.837146 12.288010 -0.092983 C 1.211826 8.683551 13.036461 -0.012296 C 1.255892 7.466335 12.408656 -0.085651 C 1.329336 7.398869 11.016759 -0.103646 C 1.106906 8.752523 14.540067 0.671000 C 1.068086 6.860709 7.922415 -0.136511 C 10.230749 6.526580 7.777193 -0.083220 C 9.868775 5.287758 7.325888 -0.082833 C 0.330498 4.352476 7.015337 0.002061 C 1.664031 4.657315 7.198540 -0.096307 C 2.054334 5.923578 7.636440 -0.100358 C -0.031476 3.022989 6.416575 0.550093 C 8.740885 -5.225447 16.756377 0.528628 C 1.751115 -1.741816 5.585459 0.528630 O 9.917038 6.075118 19.037478 -0.744112 O 3.079402 6.966591 17.069163 -0.565288 O 9.206730 8.143331 17.066929 -0.558544 O 2.292502 5.914711 18.838636 -0.580356 O 9.299060 -1.195195 3.916524 -0.661156 O 9.515195 11.137902 3.963442 -0.644767 O 9.619066 -1.341268 17.395354 -0.590038 O 1.222318 -0.676885 17.236726 -0.584410 O 9.917038 -1.989013 14.475276 -0.744113 O 3.079402 -2.880485 16.443591 -0.565269 O 9.206730 -4.057225 16.445825 -0.558545 O 2.292502 -1.828605 14.674118 -0.580349 O 9.299060 -2.288437 7.254394 -0.661157 O 9.515195 -0.084533 7.207476 -0.644767 O 9.619066 5.427373 16.117400 -0.590038 O 1.222318 4.762991 16.276028 -0.584407 O 0.574962 1.494619 3.304358 -0.744113 O 7.412598 0.603146 5.272673 -0.565283 O 1.285270 -0.573594 5.274907 -0.558544 O 8.199498 1.655026 3.503200 -0.580352 O 1.192940 -5.772068 18.425312 -0.661157 O 0.976805 -3.568165 18.378394 -0.644768 O 0.872934 8.911005 4.946482 -0.590038 O 9.269682 8.246622 5.105110 -0.584408 O 0.574962 9.558750 7.866560 -0.744113 O 7.412598 10.450222 5.898245 -0.565277 O 1.285270 11.626962 5.896011 -0.558545 O 8.199498 9.398342 7.667718 -0.580350 O 1.192940 -4.678826 15.087442 -0.661158 O 0.976805 7.654270 15.134360 -0.644765 O 0.872934 2.142364 6.224436 -0.590037 O 9.269682 2.806746 6.065808 -0.584407 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 Dy 0.670858 6.895163 17.280963 2.039173 156.520514 0.33910482E+04 0.11728928E+06 18.831718 15.434098 2.407751 2.508076 0.999758 72.357305 166.391180 0.672236 0.263427 -1.355478 -0.014974 0.015594 0.017398 0.027750 0.021954 -0.032349 0.023772 0.023349 0.156074 -0.063197 -0.003961 0.067157 23.168507 20.472123 2.288974 0.668514 27.630025 0.200743 21.403373 0.007420 2 Dy 0.670858 -2.809057 16.231791 2.039173 156.520488 0.33910468E+04 0.11728922E+06 18.831722 15.434099 2.407744 2.508075 0.999758 72.357246 166.391057 0.672236 0.263427 -1.355478 -0.014973 -0.015593 -0.017398 0.027749 -0.021955 0.032350 0.023772 0.023357 0.156070 -0.063197 -0.003959 0.067157 23.168513 20.472113 -2.288980 -0.668513 27.630042 0.200751 21.403384 0.007412 3 Dy 9.821142 0.674574 5.060873 2.039171 156.521083 0.33910626E+04 0.11728991E+06 18.831770 15.434138 2.407751 2.508075 0.999758 72.357370 166.391471 0.672235 0.263427 -1.355478 0.014973 -0.015595 -0.017398 0.027750 0.021955 -0.032349 0.023772 0.023350 0.156073 -0.063197 -0.003960 0.067157 23.168575 20.472178 2.288985 0.668513 27.630106 0.200739 21.403440 0.007429 4 Dy 9.821142 10.378794 6.110045 2.039172 156.520486 0.33910472E+04 0.11728924E+06 18.831724 15.434103 2.407744 2.508075 0.999758 72.357235 166.391047 0.672236 0.263427 -1.355478 0.014970 0.015594 0.017399 0.027749 -0.021955 0.032350 0.023772 0.023356 0.156069 -0.063197 -0.003959 0.067157 23.168513 20.472125 -2.288980 -0.668512 27.630036 0.200746 21.403379 0.007434 5 P 9.006857 5.053993 19.643166 0.874301 108.181203 0.18572305E+04 0.61169501E+05 17.837419 13.317572 0.035361 1.800289 0.998358 54.172710 169.391174 0.519304 0.358109 -1.134075 0.072635 0.093060 -0.048701 0.127702 0.010693 0.011982 -0.008200 -0.003969 -0.066444 -0.029274 0.007271 0.022003 22.784966 21.913591 -1.102240 -0.770800 20.890692 2.361341 25.550615 0.000175 6 P 9.006857 -0.967887 13.869588 0.874301 108.181174 0.18572301E+04 0.61169481E+05 17.837415 13.317570 0.035361 1.800289 0.998358 54.172689 169.391092 0.519304 0.358109 -1.134075 0.072635 -0.093060 0.048701 0.127702 -0.010693 -0.011982 -0.008199 -0.003969 -0.066444 -0.029274 0.007271 0.022002 22.784959 21.913572 1.102242 0.770801 20.890693 2.361343 25.550613 0.000174 7 P 1.485143 2.515744 2.698670 0.874300 108.181192 0.18572305E+04 0.61169501E+05 17.837418 13.317573 0.035361 1.800289 0.998358 54.172706 169.391161 0.519304 0.358109 -1.134075 -0.072635 -0.093060 0.048701 0.127702 0.010693 0.011982 -0.008200 -0.003968 -0.066444 -0.029274 0.007271 0.022002 22.784963 21.913587 -1.102239 -0.770801 20.890681 2.361334 25.550622 0.000183 8 P 1.485143 8.537624 8.472248 0.874301 108.181177 0.18572299E+04 0.61169475E+05 17.837415 13.317570 0.035361 1.800289 0.998358 54.172691 169.391095 0.519304 0.358109 -1.134075 -0.072636 0.093060 -0.048701 0.127702 -0.010693 -0.011982 -0.008200 -0.003968 -0.066444 -0.029274 0.007272 0.022002 22.784961 21.913580 1.102243 0.770801 20.890693 2.361344 25.550612 0.000181 9 H 7.691685 6.146044 17.397588 0.118235 1.069793 0.74559054E+01 0.72370684E+02 1.752614 1.611017 -1.318157 2.251797 0.994791 3.687647 10.477526 0.483407 1.305362 -0.701017 0.027609 0.010984 -0.030797 0.042794 -0.001557 -0.001280 -0.009714 0.013842 0.036021 -0.016468 0.001088 0.015380 1.845991 2.267213 0.137123 -0.507065 1.514581 -0.139639 1.756181 0.000293 10 H 5.498857 6.589255 16.792124 0.131161 1.061208 0.76084107E+01 0.72294552E+02 1.599149 1.523226 -0.863144 2.481332 0.999469 3.088531 7.965959 0.563674 1.143579 -0.743950 -0.007791 0.015791 -0.036195 0.040250 0.001248 -0.003757 -0.010120 0.012322 0.036984 -0.015947 -0.000930 0.016878 1.615515 1.562092 -0.101962 0.164744 1.413025 -0.305325 1.871428 0.000391 11 H 4.226178 5.181636 20.317666 0.129324 1.076927 0.75819328E+01 0.71780159E+02 1.592548 1.501929 -0.916407 2.451887 0.998943 3.098886 7.905879 0.579871 1.115707 -0.750639 -0.028522 -0.007626 0.026965 0.039985 0.000358 -0.007118 -0.011352 0.014325 0.029015 -0.017193 -0.000315 0.017508 1.627889 2.010277 0.064218 -0.339660 1.284920 -0.090491 1.588469 0.000170 12 H 6.409563 4.662988 20.880680 0.101571 1.204445 0.89351394E+01 0.88832492E+02 1.768956 1.671232 -0.955495 2.414682 0.998531 3.400183 9.120677 0.525572 1.172205 -0.735618 -0.000591 -0.017074 0.036531 0.040328 -0.000800 -0.007919 -0.011024 0.011624 0.030250 -0.016533 -0.001216 0.017748 1.804946 1.702295 -0.145059 0.282861 1.522262 -0.331852 2.190282 0.000162 13 H 9.091318 7.085950 21.609024 0.115123 1.141133 0.84542554E+01 0.83247551E+02 1.742344 1.655572 -0.841654 2.483467 0.999225 3.308377 8.954411 0.511632 1.215771 -0.725869 -0.002244 0.035473 -0.019515 0.040549 -0.005477 0.001822 -0.003687 -0.029487 0.015200 -0.018318 0.003513 0.014805 1.775697 1.415971 0.062481 0.016378 2.043427 -0.378271 1.867694 -0.000009 14 H 9.221419 -0.389855 1.543821 0.120253 1.051674 0.74835794E+01 0.72527486E+02 1.725723 1.610736 -1.144194 2.342960 0.995650 3.550488 9.999163 0.486119 1.300081 -0.703461 -0.001164 0.036617 0.015947 0.039956 -0.001801 0.001304 -0.001183 -0.028175 -0.007506 -0.013094 -0.002448 0.015542 1.789647 1.373125 0.050233 -0.007218 2.139456 0.448346 1.856361 0.000037 15 H 9.254993 10.168112 1.740429 0.126943 1.040432 0.72625923E+01 0.68596286E+02 1.610164 1.510841 -0.836054 2.491305 0.999556 3.141138 8.227497 0.550199 1.178630 -0.734206 0.000309 -0.035049 0.022223 0.041502 0.000378 -0.000628 -0.003918 -0.030457 -0.001880 -0.014944 -0.001505 0.016450 1.654590 1.231816 -0.036446 0.045169 1.919153 -0.418972 1.812800 0.000051 16 H 9.150073 3.090324 21.760948 0.109408 1.170541 0.84569978E+01 0.83047247E+02 1.742717 1.630613 -1.012359 2.392242 0.998424 3.365243 9.012646 0.529030 1.179008 -0.733524 0.001624 -0.039957 -0.010625 0.041377 -0.001992 0.001106 -0.001094 -0.034557 -0.010550 -0.015724 -0.003487 0.019210 1.797490 1.328322 -0.018530 0.008556 2.116726 0.484105 1.947422 0.000025 17 H 0.918050 3.666510 19.158124 0.121487 1.095211 0.78426841E+01 0.76744829E+02 1.767206 1.646191 -1.077362 2.375488 0.996899 3.493109 9.818633 0.483053 1.295767 -0.705502 0.032136 0.024814 0.007726 0.041330 0.001048 0.002363 0.010727 0.011524 -0.031874 -0.017482 0.005517 0.011965 1.842827 1.932535 0.513267 0.129184 2.115771 0.217023 1.480176 0.000069 18 H 1.523438 1.594922 18.398502 0.125825 1.061944 0.77493040E+01 0.74136095E+02 1.615720 1.550710 -0.814019 2.502833 0.999623 3.120592 8.134803 0.550186 1.163670 -0.739077 0.039005 -0.006395 -0.004555 0.039788 0.002410 0.000604 0.003392 0.017039 -0.043756 -0.015397 -0.000787 0.016184 1.625911 2.036725 -0.209765 -0.059944 1.519033 0.084701 1.321976 0.000169 19 H 8.181662 0.527405 18.199660 0.122756 1.073004 0.77638542E+01 0.74534965E+02 1.639243 1.560327 -0.862140 2.475008 0.999323 3.209519 8.464347 0.542548 1.175939 -0.734918 -0.029663 -0.027597 -0.005600 0.040901 0.006274 -0.001661 0.003234 0.012540 -0.044796 -0.015844 -0.000495 0.016339 1.667208 1.698319 0.361980 0.095095 1.921199 0.213643 1.382105 0.000278 20 H 7.537453 2.651361 18.907896 0.113803 1.123948 0.82034592E+01 0.80045296E+02 1.706288 1.615367 -0.938034 2.430744 0.998860 3.320438 8.900047 0.526248 1.192825 -0.730491 -0.040236 0.001845 0.000493 0.040281 0.005799 0.002382 0.004963 0.018548 -0.036496 -0.014370 -0.003113 0.017484 1.742420 2.223493 -0.333570 -0.146083 1.618905 0.130109 1.384861 0.000003 21 H 7.691685 -2.059939 16.115166 0.118235 1.069792 0.74558972E+01 0.72370589E+02 1.752613 1.611016 -1.318155 2.251798 0.994791 3.687646 10.477525 0.483407 1.305363 -0.701017 0.027609 -0.010984 0.030797 0.042795 0.001557 0.001280 -0.009714 0.013842 0.036021 -0.016468 0.001088 0.015380 1.845991 2.267212 -0.137123 0.507065 1.514580 -0.139639 1.756180 0.000292 22 H 5.498857 -2.503149 16.720630 0.131158 1.061209 0.76084218E+01 0.72294736E+02 1.599156 1.523233 -0.863131 2.481339 0.999469 3.088528 7.965974 0.563670 1.143588 -0.743948 -0.007792 -0.015791 0.036194 0.040251 -0.001248 0.003756 -0.010120 0.012323 0.036982 -0.015948 -0.000929 0.016877 1.615523 1.562100 0.101963 -0.164745 1.413031 -0.305327 1.871438 0.000387 23 H 4.226178 -1.095531 13.195088 0.129323 1.076923 0.75818981E+01 0.71779759E+02 1.592545 1.501927 -0.916397 2.451892 0.998944 3.098879 7.905861 0.579871 1.115709 -0.750639 -0.028522 0.007626 -0.026965 0.039985 -0.000358 0.007118 -0.011352 0.014325 0.029014 -0.017193 -0.000314 0.017508 1.627886 2.010273 -0.064218 0.339659 1.284918 -0.090491 1.588467 0.000164 24 H 6.409563 -0.576882 12.632074 0.101571 1.204446 0.89351554E+01 0.88832731E+02 1.768961 1.671237 -0.955493 2.414683 0.998531 3.400184 9.120697 0.525569 1.172210 -0.735617 -0.000591 0.017074 -0.036531 0.040328 0.000800 0.007919 -0.011024 0.011624 0.030250 -0.016533 -0.001215 0.017748 1.804952 1.702300 0.145060 -0.282863 1.522266 -0.331854 2.190290 0.000160 25 H 9.091318 -2.999845 11.903730 0.115122 1.141133 0.84542618E+01 0.83247628E+02 1.742345 1.655573 -0.841654 2.483467 0.999225 3.308377 8.954411 0.511632 1.215772 -0.725869 -0.002245 -0.035473 0.019515 0.040549 0.005477 -0.001822 -0.003688 -0.029487 0.015200 -0.018318 0.003513 0.014805 1.775698 1.415972 -0.062481 -0.016378 2.043428 -0.378271 1.867694 -0.000009 26 H 9.221419 11.443223 9.627097 0.120253 1.051674 0.74835784E+01 0.72527472E+02 1.725723 1.610736 -1.144194 2.342960 0.995650 3.550486 9.999156 0.486119 1.300081 -0.703461 -0.001164 -0.036617 -0.015947 0.039956 0.001801 -0.001305 -0.001183 -0.028175 -0.007506 -0.013094 -0.002448 0.015542 1.789647 1.373125 -0.050233 0.007218 2.139456 0.448346 1.856361 0.000036 27 H 9.254993 0.885257 9.430489 0.126943 1.040432 0.72625919E+01 0.68596286E+02 1.610165 1.510842 -0.836052 2.491306 0.999556 3.141137 8.227496 0.550199 1.178630 -0.734206 0.000309 0.035049 -0.022223 0.041502 -0.000378 0.000628 -0.003918 -0.030457 -0.001880 -0.014944 -0.001505 0.016450 1.654590 1.231817 0.036446 -0.045169 1.919154 -0.418972 1.812800 0.000050 28 H 9.150073 0.995782 11.751806 0.109408 1.170542 0.84570049E+01 0.83047333E+02 1.742718 1.630613 -1.012359 2.392242 0.998424 3.365243 9.012647 0.529030 1.179008 -0.733524 0.001624 0.039957 0.010625 0.041377 0.001992 -0.001106 -0.001094 -0.034557 -0.010550 -0.015724 -0.003487 0.019210 1.797491 1.328323 0.018530 -0.008556 2.116727 0.484105 1.947422 0.000025 29 H 0.918050 0.419595 14.354630 0.121487 1.095209 0.78426628E+01 0.76744570E+02 1.767204 1.646189 -1.077358 2.375490 0.996899 3.493103 9.818614 0.483053 1.295768 -0.705502 0.032136 -0.024814 -0.007726 0.041330 -0.001049 -0.002363 0.010727 0.011524 -0.031874 -0.017482 0.005517 0.011965 1.842825 1.932532 -0.513266 -0.129184 2.115769 0.217023 1.480174 0.000065 30 H 1.523438 2.491184 15.114252 0.125825 1.061941 0.77492705E+01 0.74135669E+02 1.615714 1.550705 -0.814019 2.502833 0.999623 3.120587 8.134775 0.550188 1.163667 -0.739077 0.039005 0.006395 0.004555 0.039788 -0.002410 -0.000604 0.003392 0.017039 -0.043756 -0.015397 -0.000787 0.016184 1.625905 2.036716 0.209764 0.059944 1.519028 0.084700 1.321972 0.000168 31 H 8.181662 3.558700 15.313094 0.122757 1.072999 0.77638007E+01 0.74534275E+02 1.639232 1.560317 -0.862140 2.475008 0.999323 3.209511 8.464298 0.542553 1.175933 -0.734919 -0.029663 0.027597 0.005600 0.040901 -0.006274 0.001661 0.003234 0.012540 -0.044796 -0.015844 -0.000495 0.016339 1.667196 1.698308 -0.361976 -0.095094 1.921185 0.213641 1.382097 0.000278 32 H 7.537453 1.434744 14.604858 0.113803 1.123945 0.82034354E+01 0.80044982E+02 1.706284 1.615363 -0.938033 2.430744 0.998860 3.320434 8.900023 0.526250 1.192822 -0.730491 -0.040236 -0.001845 -0.000493 0.040281 -0.005799 -0.002382 0.004963 0.018548 -0.036497 -0.014370 -0.003113 0.017484 1.742414 2.223486 0.333568 0.146082 1.618900 0.130109 1.384857 0.000001 33 H 2.800315 1.423693 4.944248 0.118235 1.069797 0.74559357E+01 0.72371047E+02 1.752617 1.611019 -1.318161 2.251794 0.994791 3.687654 10.477549 0.483407 1.305361 -0.701017 -0.027609 -0.010984 0.030797 0.042794 -0.001557 -0.001279 -0.009714 0.013842 0.036021 -0.016468 0.001088 0.015379 1.845995 2.267217 0.137123 -0.507067 1.514583 -0.139639 1.756184 0.000298 34 H 4.993143 0.980482 5.549712 0.131160 1.061206 0.76083936E+01 0.72294351E+02 1.599147 1.523225 -0.863139 2.481334 0.999469 3.088527 7.965947 0.563674 1.143580 -0.743950 0.007791 -0.015791 0.036195 0.040250 0.001248 -0.003756 -0.010120 0.012322 0.036984 -0.015947 -0.000930 0.016878 1.615514 1.562091 -0.101962 0.164744 1.413024 -0.305325 1.871427 0.000409 35 H 6.265822 2.388101 2.024170 0.129324 1.076927 0.75819323E+01 0.71780157E+02 1.592548 1.501929 -0.916405 2.451888 0.998943 3.098886 7.905881 0.579871 1.115707 -0.750639 0.028522 0.007626 -0.026965 0.039985 0.000358 -0.007118 -0.011352 0.014325 0.029015 -0.017193 -0.000315 0.017508 1.627889 2.010277 0.064218 -0.339660 1.284920 -0.090491 1.588469 0.000169 36 H 4.082437 2.906749 1.461156 0.101571 1.204448 0.89351759E+01 0.88832984E+02 1.768963 1.671239 -0.955496 2.414681 0.998531 3.400188 9.120710 0.525569 1.172209 -0.735617 0.000591 0.017074 -0.036531 0.040328 -0.000800 -0.007919 -0.011024 0.011624 0.030250 -0.016532 -0.001215 0.017748 1.804954 1.702302 -0.145060 0.282863 1.522267 -0.331855 2.190293 0.000159 37 H 1.400682 0.483787 0.732812 0.115122 1.141132 0.84542518E+01 0.83247497E+02 1.742343 1.655571 -0.841654 2.483467 0.999225 3.308376 8.954404 0.511633 1.215771 -0.725869 0.002245 -0.035473 0.019515 0.040549 -0.005477 0.001822 -0.003688 -0.029487 0.015200 -0.018318 0.003513 0.014805 1.775696 1.415970 0.062481 0.016378 2.043426 -0.378271 1.867693 -0.000004 38 H 1.270581 7.959592 20.798015 0.120253 1.051673 0.74835764E+01 0.72527450E+02 1.725723 1.610736 -1.144194 2.342960 0.995650 3.550487 9.999160 0.486119 1.300081 -0.703461 0.001164 -0.036617 -0.015947 0.039956 -0.001801 0.001304 -0.001182 -0.028175 -0.007506 -0.013094 -0.002448 0.015542 1.789647 1.373125 0.050233 -0.007218 2.139456 0.448346 1.856361 0.000035 39 H 1.237007 -2.598375 20.601407 0.126943 1.040435 0.72626193E+01 0.68596662E+02 1.610173 1.510849 -0.836053 2.491306 0.999556 3.141144 8.227542 0.550195 1.178637 -0.734204 -0.000309 0.035049 -0.022223 0.041502 0.000378 -0.000628 -0.003918 -0.030457 -0.001880 -0.014944 -0.001505 0.016450 1.654599 1.231822 -0.036447 0.045170 1.919164 -0.418976 1.812811 0.000042 40 H 1.341927 4.479413 0.580888 0.109408 1.170541 0.84569960E+01 0.83047244E+02 1.742719 1.630614 -1.012358 2.392242 0.998424 3.365242 9.012651 0.529029 1.179010 -0.733523 -0.001624 0.039957 0.010625 0.041377 -0.001991 0.001106 -0.001094 -0.034557 -0.010550 -0.015724 -0.003487 0.019210 1.797492 1.328323 -0.018530 0.008556 2.116728 0.484105 1.947424 0.000026 41 H 9.573950 3.903227 3.183712 0.121487 1.095211 0.78426838E+01 0.76744825E+02 1.767206 1.646191 -1.077362 2.375488 0.996899 3.493108 9.818630 0.483053 1.295767 -0.705502 -0.032136 -0.024814 -0.007726 0.041330 0.001048 0.002363 0.010727 0.011524 -0.031874 -0.017482 0.005517 0.011965 1.842827 1.932535 0.513267 0.129184 2.115771 0.217023 1.480176 0.000072 42 H 8.968562 5.974815 3.943334 0.125825 1.061940 0.77492589E+01 0.74135504E+02 1.615710 1.550701 -0.814021 2.502832 0.999623 3.120586 8.134760 0.550190 1.163664 -0.739078 -0.039005 0.006395 0.004555 0.039788 0.002410 0.000604 0.003392 0.017039 -0.043755 -0.015397 -0.000787 0.016184 1.625901 2.036710 -0.209763 -0.059943 1.519024 0.084700 1.321969 0.000184 43 H 2.310338 7.042332 4.142176 0.122756 1.072999 0.77638055E+01 0.74534305E+02 1.639231 1.560315 -0.862143 2.475007 0.999323 3.209511 8.464287 0.542554 1.175930 -0.734920 0.029664 0.027597 0.005600 0.040901 0.006274 -0.001661 0.003234 0.012540 -0.044795 -0.015844 -0.000495 0.016339 1.667195 1.698306 0.361976 0.095094 1.921183 0.213641 1.382095 0.000291 44 H 2.954547 4.918376 3.433940 0.113803 1.123944 0.82034128E+01 0.80044659E+02 1.706277 1.615357 -0.938034 2.430744 0.998860 3.320430 8.899990 0.526253 1.192817 -0.730492 0.040236 -0.001845 -0.000493 0.040281 0.005799 0.002382 0.004963 0.018548 -0.036497 -0.014370 -0.003113 0.017484 1.742408 2.223476 -0.333566 -0.146082 1.618894 0.130108 1.384853 0.000014 45 H 2.800315 9.629676 6.226670 0.118235 1.069795 0.74559184E+01 0.72370838E+02 1.752615 1.611018 -1.318157 2.251796 0.994791 3.687650 10.477535 0.483407 1.305361 -0.701017 -0.027610 0.010984 -0.030797 0.042794 0.001557 0.001280 -0.009714 0.013842 0.036021 -0.016468 0.001088 0.015379 1.845993 2.267214 -0.137123 0.507066 1.514582 -0.139639 1.756182 0.000298 46 H 4.993143 10.072886 5.621206 0.131161 1.061199 0.76083359E+01 0.72293674E+02 1.599142 1.523221 -0.863127 2.481341 0.999469 3.088515 7.965912 0.563674 1.143582 -0.743949 0.007792 0.015791 -0.036194 0.040250 -0.001248 0.003756 -0.010120 0.012323 0.036983 -0.015948 -0.000929 0.016877 1.615509 1.562086 0.101962 -0.164743 1.413020 -0.305323 1.871421 0.000411 47 H 6.265822 8.665268 9.146748 0.129324 1.076926 0.75819236E+01 0.71780076E+02 1.592549 1.501930 -0.916397 2.451892 0.998944 3.098883 7.905881 0.579869 1.115710 -0.750638 0.028522 -0.007626 0.026965 0.039985 -0.000358 0.007118 -0.011352 0.014325 0.029014 -0.017193 -0.000314 0.017508 1.627890 2.010279 -0.064218 0.339661 1.284921 -0.090491 1.588471 0.000168 48 H 4.082437 8.146619 9.709762 0.101571 1.204449 0.89351856E+01 0.88833121E+02 1.768965 1.671241 -0.955496 2.414682 0.998531 3.400190 9.120723 0.525568 1.172211 -0.735616 0.000591 -0.017073 0.036531 0.040328 0.000800 0.007919 -0.011024 0.011624 0.030250 -0.016533 -0.001215 0.017748 1.804956 1.702304 0.145060 -0.282864 1.522269 -0.331855 2.190295 0.000159 49 H 1.400682 10.569582 10.438106 0.115122 1.141134 0.84542631E+01 0.83247644E+02 1.742345 1.655573 -0.841655 2.483467 0.999225 3.308377 8.954411 0.511632 1.215772 -0.725869 0.002244 0.035473 -0.019515 0.040549 0.005477 -0.001822 -0.003687 -0.029487 0.015200 -0.018318 0.003513 0.014805 1.775698 1.415972 -0.062481 -0.016378 2.043429 -0.378271 1.867694 -0.000007 50 H 1.270581 -3.873486 12.714739 0.120253 1.051674 0.74835791E+01 0.72527482E+02 1.725723 1.610736 -1.144195 2.342960 0.995650 3.550486 9.999157 0.486119 1.300082 -0.703461 0.001164 0.036617 0.015947 0.039956 0.001801 -0.001305 -0.001183 -0.028175 -0.007506 -0.013094 -0.002448 0.015542 1.789647 1.373125 -0.050233 0.007218 2.139456 0.448346 1.856361 0.000033 51 H 1.237007 6.684480 12.911347 0.126943 1.040433 0.72626015E+01 0.68596415E+02 1.610167 1.510844 -0.836054 2.491305 0.999556 3.141139 8.227510 0.550197 1.178633 -0.734205 -0.000309 -0.035049 0.022223 0.041502 -0.000378 0.000628 -0.003918 -0.030457 -0.001880 -0.014944 -0.001505 0.016450 1.654593 1.231818 0.036446 -0.045169 1.919157 -0.418973 1.812803 0.000044 52 H 1.341927 6.573955 10.590030 0.109408 1.170543 0.84570133E+01 0.83047451E+02 1.742720 1.630616 -1.012359 2.392242 0.998424 3.365244 9.012657 0.529029 1.179010 -0.733523 -0.001624 -0.039957 -0.010625 0.041377 0.001991 -0.001106 -0.001094 -0.034557 -0.010550 -0.015724 -0.003487 0.019210 1.797493 1.328324 0.018530 -0.008556 2.116731 0.484106 1.947425 0.000026 53 H 9.573950 7.150142 7.987206 0.121487 1.095208 0.78426611E+01 0.76744552E+02 1.767204 1.646189 -1.077358 2.375490 0.996899 3.493103 9.818615 0.483053 1.295768 -0.705502 -0.032136 0.024814 0.007726 0.041330 -0.001049 -0.002363 0.010727 0.011524 -0.031874 -0.017482 0.005517 0.011965 1.842825 1.932532 -0.513266 -0.129184 2.115769 0.217023 1.480174 0.000071 54 H 8.968562 5.078553 7.227584 0.125824 1.061944 0.77493017E+01 0.74136042E+02 1.615717 1.550708 -0.814025 2.502830 0.999623 3.120592 8.134792 0.550187 1.163667 -0.739077 -0.039005 -0.006395 -0.004555 0.039788 -0.002410 -0.000604 0.003391 0.017039 -0.043755 -0.015397 -0.000787 0.016184 1.625909 2.036721 0.209765 0.059944 1.519031 0.084701 1.321974 0.000184 55 H 2.310338 4.011037 7.028742 0.122757 1.073002 0.77638279E+01 0.74534602E+02 1.639235 1.560319 -0.862146 2.475005 0.999323 3.209516 8.464315 0.542552 1.175933 -0.734919 0.029664 -0.027597 -0.005600 0.040901 -0.006274 0.001661 0.003234 0.012541 -0.044795 -0.015844 -0.000495 0.016339 1.667199 1.698311 -0.361977 -0.095094 1.921188 0.213641 1.382099 0.000292 56 H 2.954547 6.134993 7.736978 0.113803 1.123945 0.82034353E+01 0.80044977E+02 1.706283 1.615363 -0.938033 2.430744 0.998860 3.320434 8.900022 0.526250 1.192822 -0.730491 0.040236 0.001845 0.000493 0.040281 -0.005799 -0.002382 0.004963 0.018548 -0.036497 -0.014370 -0.003113 0.017484 1.742414 2.223485 0.333568 0.146082 1.618900 0.130109 1.384857 0.000014 57 H 7.811294 -5.225447 16.756377 0.044132 1.158755 0.83884577E+01 0.81087403E+02 1.640870 1.552624 -0.739053 2.505110 0.999707 3.289810 8.358696 0.587967 1.077660 -0.760549 -0.059849 -0.000000 -0.000000 0.059849 0.000000 0.000000 -0.000428 0.002123 -0.022871 -0.007641 0.002768 0.004874 1.667424 2.239489 -0.000000 0.000000 1.482473 -0.086088 1.280311 0.012891 58 H 2.680706 -1.741816 5.585459 0.044130 1.158760 0.83885086E+01 0.81087993E+02 1.640873 1.552627 -0.739049 2.505110 0.999707 3.289821 8.358721 0.587968 1.077657 -0.760550 0.059849 0.000000 0.000000 0.059849 0.000000 -0.000000 -0.000428 0.002123 -0.022871 -0.007641 0.002768 0.004873 1.667427 2.239494 0.000000 -0.000000 1.482475 -0.086088 1.280313 0.012910 59 C 7.311875 5.358704 19.218447 -0.152879 39.718774 0.55168468E+03 0.13718395E+05 10.199393 7.900816 -0.205821 1.916829 0.997954 30.106904 88.014350 0.580510 0.424311 -1.062888 -0.061579 0.021184 -0.020117 0.068157 0.008026 -0.005099 0.005484 -0.015184 -0.057087 -0.021587 0.000782 0.020804 12.188025 18.813244 -2.183015 1.027696 6.896191 -2.273090 10.854642 0.000925 60 C 7.003410 5.939606 17.989646 -0.061656 33.955753 0.42672263E+03 0.10033389E+05 9.301343 7.022901 -0.105944 1.952903 0.999040 28.930261 84.482175 0.601015 0.433430 -1.048584 -0.029196 0.001945 0.025192 0.038611 0.011714 -0.017598 0.010527 -0.046538 0.048178 -0.040875 0.014147 0.026728 11.106079 17.629703 -1.769122 0.833285 6.347431 -2.280740 9.341102 0.002282 61 C 5.684566 6.218138 17.623240 -0.093743 32.089168 0.38304958E+03 0.87169064E+04 8.773368 6.519962 0.155905 2.036952 0.999684 27.998202 78.953466 0.646744 0.416166 -1.065340 0.015545 -0.002459 0.014142 0.021159 0.000414 0.004689 -0.003834 -0.016572 0.046002 -0.016696 -0.000184 0.016880 10.592015 18.263612 -1.621678 0.260504 5.521879 -1.644343 7.990555 0.001466 62 C 4.681530 5.946294 18.485635 0.012839 36.771466 0.40929869E+03 0.93880578E+04 9.597286 6.695235 0.044845 2.029428 0.999271 26.315246 72.419141 0.650202 0.410698 -1.078183 0.038030 -0.006313 0.009658 0.039742 0.003359 0.009022 0.000517 -0.020325 0.001624 -0.015786 0.004805 0.010981 12.565834 22.356347 -2.737506 1.748705 6.148609 -2.151518 9.192545 0.009470 63 C 4.922846 5.364875 19.730075 -0.111804 32.447335 0.40487713E+03 0.93254306E+04 8.786744 6.681709 0.088974 2.005265 0.999617 28.557282 80.543981 0.643098 0.413507 -1.068963 0.017682 0.005728 -0.005405 0.019357 0.010788 -0.016625 -0.006825 0.010890 0.018448 -0.016034 -0.009435 0.025469 10.321618 16.498276 -2.203767 1.876745 5.645816 -1.982670 8.820761 0.002474 64 C 6.237494 5.069175 20.062969 -0.093052 33.479769 0.41750363E+03 0.97339124E+04 9.027347 6.823218 0.125443 2.009107 0.999804 29.266751 84.273738 0.628246 0.418167 -1.061204 -0.014325 0.021058 -0.032072 0.040955 0.006450 -0.014557 -0.018960 -0.050211 0.115534 -0.047051 -0.002842 0.049893 10.666921 17.305847 -1.982421 1.106042 5.635229 -1.749665 9.059686 0.001684 65 C 3.237831 6.288212 18.130400 0.566751 25.347842 0.26301404E+03 0.55014131E+04 7.978094 5.726991 -0.041794 2.037147 0.999437 22.631914 63.153610 0.626189 0.467633 -1.024758 -0.042289 0.009484 -0.009540 0.044377 0.024805 -0.015369 0.071872 -0.171524 0.057710 -0.105370 -0.020272 0.125641 10.159735 17.209548 -1.635918 1.305802 5.978173 -1.923092 7.291485 -0.000719 66 C 9.109154 5.092849 21.441460 -0.129558 40.260730 0.52805331E+03 0.12957166E+05 10.252514 7.685132 -0.137996 1.941063 0.998317 29.416947 84.769719 0.595138 0.419427 -1.068492 0.013973 0.012651 0.070912 0.073374 0.008375 -0.005938 -0.012706 0.050968 -0.000166 -0.031267 0.002103 0.029164 12.711183 5.715643 0.155238 1.275689 11.763675 1.667568 20.654233 0.002154 67 C 9.132237 6.295193 22.098310 -0.073326 31.396750 0.38550132E+03 0.88231700E+04 8.709712 6.584584 0.123013 2.028003 0.999534 28.281119 81.069709 0.634520 0.421757 -1.057403 0.011123 -0.028037 0.016967 0.034607 -0.007417 -0.008310 -0.019285 -0.002514 -0.084004 -0.037516 0.013279 0.024237 10.377021 4.759359 0.535368 0.804234 9.695103 1.762047 16.676600 0.000265 68 C 9.211976 13.320778 1.117092 -0.092983 32.986365 0.40430633E+03 0.93550763E+04 9.023157 6.763621 0.062862 2.006862 0.999621 28.505272 81.891981 0.623864 0.424306 -1.056864 -0.005174 -0.019481 -0.013482 0.024250 -0.004993 -0.008363 0.014354 0.004986 -0.071829 -0.030122 0.007542 0.022580 10.809913 4.752506 0.208765 0.678641 9.979884 0.066302 17.697351 0.000736 69 C 9.280174 12.167183 1.865543 -0.012297 35.842589 0.40668748E+03 0.93037262E+04 9.367178 6.634772 0.141253 2.059719 0.999310 26.276694 71.977279 0.659610 0.405903 -1.082460 -0.006013 -0.002555 -0.046945 0.047398 -0.004442 -0.007899 -0.003493 0.013660 -0.047014 -0.018631 0.001263 0.017368 11.976145 4.709896 0.039199 1.131189 10.413650 0.132806 20.804889 0.003012 70 C 9.236108 10.949966 1.237738 -0.085650 32.498376 0.39138960E+03 0.89470555E+04 8.828238 6.584482 0.098570 2.014325 0.999667 28.116894 79.243712 0.645015 0.415399 -1.066752 0.001388 0.013974 -0.016639 0.021773 -0.001600 -0.006995 -0.021160 -0.010167 -0.039768 -0.026998 0.003001 0.023997 10.506013 4.473981 0.036523 0.874456 9.635204 0.920926 17.408856 0.001679 71 C 9.162664 3.915237 22.187677 -0.103646 33.537604 0.41764076E+03 0.97218536E+04 9.007469 6.800939 0.203211 2.033782 0.999798 29.143226 83.401526 0.633569 0.415304 -1.064783 0.008556 0.025265 0.028544 0.039067 -0.000334 -0.003451 0.006356 -0.049079 -0.139211 -0.047087 -0.001088 0.048175 10.657032 4.655184 -0.197812 0.800634 9.700095 0.515753 17.615816 0.000305 72 C 9.385094 12.236155 3.369149 0.671002 23.667850 0.22326054E+03 0.45091142E+04 7.692767 5.365710 -0.135997 2.035430 0.999074 21.323215 59.612167 0.627124 0.483586 -1.010191 -0.010710 0.002013 0.076933 0.077701 0.013545 -0.022533 -0.002666 0.164608 -0.250930 -0.086092 -0.041574 0.127666 9.681690 4.251988 -0.474193 0.817076 10.636925 -0.388301 14.156156 0.000016 73 C 9.423914 3.377077 19.093333 -0.136511 38.815532 0.56383298E+03 0.14114986E+05 10.119593 8.026883 -0.264484 1.898477 0.997211 30.250353 89.100895 0.570954 0.428524 -1.058918 0.026618 -0.064044 -0.031732 0.076269 0.004644 -0.002084 -0.004934 -0.024595 0.052390 -0.021912 0.002583 0.019329 12.128606 11.494177 -1.620352 -1.146676 16.748886 4.930334 8.142754 0.000083 74 C 0.261251 3.042949 18.948111 -0.083220 31.344039 0.41369757E+03 0.96799861E+04 8.853922 6.936729 -0.132470 1.945341 0.998468 29.167006 85.772978 0.600145 0.436172 -1.043909 -0.016003 -0.019238 -0.021199 0.032796 0.022788 0.007685 -0.007960 0.043149 0.035290 -0.039367 0.012710 0.026657 10.346701 9.712862 -1.117743 -0.858109 14.827025 3.771422 6.500216 0.000399 75 C 0.623225 1.804126 18.496806 -0.082832 30.269665 0.38856180E+03 0.89024751E+04 8.527591 6.636836 0.045819 2.005112 0.999502 28.191814 80.608836 0.628872 0.425102 -1.056305 -0.016672 0.017845 -0.005842 0.025111 -0.001404 -0.004635 -0.013596 0.039861 -0.002633 -0.026908 0.005512 0.021396 9.983776 8.419632 -0.488716 -0.133006 15.347755 3.962856 6.183941 0.001107 76 C 10.161502 0.868844 18.186255 0.002061 35.329931 0.42325516E+03 0.98287501E+04 9.443575 6.882509 -0.114203 1.979857 0.998918 26.790466 75.149366 0.628474 0.419684 -1.068125 -0.007564 0.035736 0.007393 0.037268 -0.000410 -0.001417 -0.013660 0.004580 -0.012488 -0.016076 0.004407 0.011670 12.046725 9.455847 -1.864974 -0.939978 19.215563 5.748601 7.468766 0.001005 77 C 8.827969 1.173684 18.369458 -0.096306 30.978895 0.41247579E+03 0.95853034E+04 8.647980 6.835689 0.021392 1.987738 0.999550 28.785273 82.687031 0.620442 0.424813 -1.057283 0.008586 0.021614 0.002753 0.023420 0.022855 0.004101 -0.006057 0.006614 -0.010391 -0.023940 -0.000913 0.024853 9.997202 9.224232 -1.972935 -1.137780 14.441088 3.898826 6.326286 0.000555 78 C 8.437666 2.439946 18.807358 -0.100358 31.774529 0.42011317E+03 0.98121387E+04 8.734257 6.856318 0.177540 2.028955 0.999817 29.226165 84.290902 0.624974 0.419611 -1.060061 0.026762 -0.016815 -0.019159 0.036959 0.013906 0.005177 -0.013509 0.078441 -0.003833 -0.045534 0.003091 0.042443 10.131150 9.523842 -1.519835 -0.776591 14.482139 4.023211 6.387468 0.000800 79 C 0.031476 -0.460642 17.587493 0.550093 25.246358 0.27707590E+03 0.58863496E+04 7.997314 5.903611 -0.095509 2.011805 0.999367 23.287356 66.032308 0.611210 0.471702 -1.019961 0.012475 -0.042451 -0.004718 0.044496 0.005862 0.032739 -0.074621 0.046704 0.182027 -0.095137 -0.008936 0.104073 10.032166 8.198659 -1.638759 -1.054642 15.497966 4.049929 6.399875 -0.002276 80 C 7.311875 -1.272598 14.294307 -0.152879 39.718726 0.55168409E+03 0.13718376E+05 10.199386 7.900813 -0.205821 1.916829 0.997954 30.106879 88.014262 0.580510 0.424311 -1.062888 -0.061578 -0.021184 0.020117 0.068157 -0.008027 0.005099 0.005485 -0.015186 -0.057086 -0.021587 0.000782 0.020805 12.188015 18.813221 2.183014 -1.027691 6.896188 -2.273090 10.854636 0.000926 81 C 7.003410 -1.853501 15.523108 -0.061656 33.955747 0.42672263E+03 0.10033389E+05 9.301344 7.022902 -0.105945 1.952903 0.999040 28.930253 84.482158 0.601015 0.433430 -1.048583 -0.029195 -0.001945 -0.025192 0.038610 -0.011714 0.017598 0.010527 -0.046538 0.048178 -0.040874 0.014147 0.026728 11.106079 17.629702 1.769119 -0.833286 6.347432 -2.280741 9.341103 0.002278 82 C 5.684566 -2.132032 15.889514 -0.093744 32.089114 0.38304885E+03 0.87168863E+04 8.773360 6.519956 0.155910 2.036954 0.999684 27.998173 78.953387 0.646744 0.416166 -1.065339 0.015545 0.002458 -0.014142 0.021158 -0.000413 -0.004690 -0.003835 -0.016570 0.045999 -0.016695 -0.000186 0.016880 10.592003 18.263583 1.621672 -0.260504 5.521873 -1.644344 7.990554 0.001458 83 C 4.681530 -1.860188 15.027119 0.012840 36.771399 0.40929800E+03 0.93880377E+04 9.597273 6.695228 0.044853 2.029430 0.999271 26.315225 72.419053 0.650202 0.410698 -1.078183 0.038028 0.006312 -0.009658 0.039740 -0.003358 -0.009022 0.000514 -0.020321 0.001625 -0.015785 0.004807 0.010977 12.565812 22.356300 2.737495 -1.748697 6.148599 -2.151515 9.192538 0.009466 84 C 4.922846 -1.278770 13.782679 -0.111805 32.447320 0.40487700E+03 0.93254268E+04 8.786743 6.681709 0.088976 2.005266 0.999617 28.557269 80.543945 0.643098 0.413507 -1.068963 0.017682 -0.005728 0.005405 0.019356 -0.010788 0.016625 -0.006825 0.010892 0.018447 -0.016034 -0.009435 0.025469 10.321617 16.498269 2.203770 -1.876748 5.645815 -1.982671 8.820765 0.002462 85 C 6.237494 -0.983069 13.449785 -0.093051 33.479738 0.41750327E+03 0.97339025E+04 9.027342 6.823215 0.125443 2.009108 0.999804 29.266735 84.273699 0.628246 0.418167 -1.061204 -0.014325 -0.021058 0.032072 0.040955 -0.006450 0.014557 -0.018959 -0.050211 0.115534 -0.047051 -0.002842 0.049893 10.666914 17.305828 1.982422 -1.106043 5.635228 -1.749667 9.059687 0.001679 86 C 3.237831 -2.202106 15.382354 0.566742 25.347836 0.26301409E+03 0.55014131E+04 7.978087 5.726987 -0.041800 2.037147 0.999437 22.631898 63.153514 0.626190 0.467632 -1.024759 -0.042287 -0.009483 0.009538 0.044374 -0.024804 0.015369 0.071868 -0.171515 0.057711 -0.105366 -0.020268 0.125634 10.159724 17.209526 1.635913 -1.305800 5.978166 -1.923089 7.291479 -0.000722 87 C 9.109154 -1.006743 12.071294 -0.129558 40.260699 0.52805272E+03 0.12957147E+05 10.252507 7.685126 -0.137995 1.941063 0.998317 29.416939 84.769679 0.595138 0.419427 -1.068493 0.013973 -0.012651 -0.070912 0.073374 -0.008375 0.005938 -0.012706 0.050968 -0.000166 -0.031267 0.002103 0.029164 12.711175 5.715639 -0.155237 -1.275688 11.763664 1.667563 20.654223 0.002153 88 C 9.132237 -2.209087 11.414444 -0.073326 31.396760 0.38550153E+03 0.88231755E+04 8.709713 6.584586 0.123013 2.028003 0.999534 28.281115 81.069693 0.634520 0.421757 -1.057403 0.011122 0.028037 -0.016967 0.034607 0.007417 0.008310 -0.019285 -0.002514 -0.084004 -0.037516 0.013279 0.024237 10.377022 4.759360 -0.535368 -0.804233 9.695109 1.762047 16.676597 0.000264 89 C 9.211976 -2.267409 10.053826 -0.092983 32.986386 0.40430670E+03 0.93550869E+04 9.023162 6.763625 0.062860 2.006862 0.999621 28.505271 81.891986 0.623864 0.424306 -1.056864 -0.005175 0.019480 0.013482 0.024250 0.004993 0.008363 0.014354 0.004986 -0.071828 -0.030122 0.007542 0.022580 10.809920 4.752508 -0.208765 -0.678641 9.979893 0.066300 17.697358 0.000733 90 C 9.280174 -1.113814 9.305375 -0.012296 35.842553 0.40668685E+03 0.93037087E+04 9.367174 6.634768 0.141254 2.059719 0.999310 26.276679 71.977237 0.659610 0.405903 -1.082460 -0.006013 0.002555 0.046945 0.047398 0.004443 0.007899 -0.003493 0.013660 -0.047014 -0.018631 0.001263 0.017368 11.976140 4.709894 -0.039199 -1.131189 10.413644 0.132807 20.804883 0.003008 91 C 9.236108 0.103402 9.933180 -0.085650 32.498383 0.39138959E+03 0.89470549E+04 8.828239 6.584481 0.098572 2.014326 0.999667 28.116890 79.243696 0.645015 0.415399 -1.066752 0.001388 -0.013974 0.016639 0.021773 0.001600 0.006995 -0.021160 -0.010167 -0.039768 -0.026998 0.003001 0.023997 10.506016 4.473981 -0.036523 -0.874457 9.635207 0.920927 17.408860 0.001676 92 C 9.162664 0.170868 11.325077 -0.103646 33.537617 0.41764084E+03 0.97218559E+04 9.007472 6.800940 0.203211 2.033782 0.999798 29.143224 83.401526 0.633569 0.415304 -1.064783 0.008556 -0.025265 -0.028544 0.039067 0.000334 0.003451 0.006356 -0.049079 -0.139211 -0.047087 -0.001088 0.048175 10.657037 4.655185 0.197812 -0.800635 9.700099 0.515751 17.615826 0.000303 93 C 9.385094 -1.182786 7.801769 0.671001 23.667859 0.22326064E+03 0.45091168E+04 7.692771 5.365712 -0.136001 2.035429 0.999074 21.323213 59.612177 0.627123 0.483586 -1.010191 -0.010710 -0.002012 -0.076933 0.077701 -0.013545 0.022533 -0.002667 0.164607 -0.250928 -0.086091 -0.041574 0.127665 9.681696 4.251990 0.474192 -0.817077 10.636931 -0.388305 14.156168 0.000013 94 C 9.423914 0.709028 14.419421 -0.136511 38.815526 0.56383289E+03 0.14114983E+05 10.119592 8.026882 -0.264484 1.898476 0.997211 30.250350 89.100880 0.570954 0.428524 -1.058918 0.026618 0.064044 0.031732 0.076269 -0.004644 0.002084 -0.004934 -0.024595 0.052390 -0.021912 0.002583 0.019329 12.128602 11.494172 1.620360 1.146679 16.748881 4.930334 8.142755 0.000082 95 C 0.261251 1.043157 14.564643 -0.083220 31.344032 0.41369731E+03 0.96799782E+04 8.853920 6.936726 -0.132470 1.945341 0.998468 29.166989 85.772907 0.600146 0.436172 -1.043909 -0.016002 0.019237 0.021199 0.032796 -0.022788 -0.007685 -0.007960 0.043149 0.035290 -0.039366 0.012710 0.026657 10.346699 9.712854 1.117747 0.858111 14.827027 3.771424 6.500216 0.000394 96 C 0.623225 2.281979 15.015948 -0.082833 30.269672 0.38856178E+03 0.89024742E+04 8.527591 6.636835 0.045819 2.005112 0.999502 28.191814 80.608818 0.628872 0.425102 -1.056305 -0.016672 -0.017845 0.005842 0.025111 0.001404 0.004635 -0.013597 0.039861 -0.002633 -0.026908 0.005512 0.021396 9.983776 8.419627 0.488720 0.133007 15.347758 3.962857 6.183942 0.001104 97 C 10.161502 3.217261 15.326499 0.002062 35.329893 0.42325496E+03 0.98287441E+04 9.443569 6.882508 -0.114205 1.979857 0.998918 26.790456 75.149327 0.628474 0.419684 -1.068125 -0.007564 -0.035736 -0.007393 0.037268 0.000410 0.001417 -0.013660 0.004580 -0.012487 -0.016076 0.004406 0.011670 12.046713 9.455836 1.864964 0.939974 19.215545 5.748593 7.468760 0.001006 98 C 8.827969 2.912422 15.143296 -0.096307 30.978876 0.41247596E+03 0.95853069E+04 8.647973 6.835690 0.021391 1.987737 0.999550 28.785276 82.686999 0.620442 0.424812 -1.057283 0.008586 -0.021615 -0.002753 0.023420 -0.022856 -0.004101 -0.006057 0.006615 -0.010391 -0.023940 -0.000913 0.024853 9.997190 9.224226 1.972931 1.137779 14.441063 3.898816 6.326281 0.000553 99 C 8.437666 1.646159 14.705396 -0.100358 31.774506 0.42011320E+03 0.98121383E+04 8.734250 6.856317 0.177539 2.028955 0.999817 29.226154 84.290831 0.624974 0.419611 -1.060061 0.026762 0.016815 0.019159 0.036960 -0.013906 -0.005177 -0.013509 0.078440 -0.003833 -0.045534 0.003091 0.042443 10.131138 9.523832 1.519830 0.776589 14.482118 4.023204 6.387463 0.000798 100 C 0.031476 4.546748 15.925261 0.550092 25.246377 0.27707627E+03 0.58863596E+04 7.997320 5.903617 -0.095511 2.011804 0.999367 23.287367 66.032353 0.611210 0.471703 -1.019961 0.012475 0.042451 0.004718 0.044497 -0.005862 -0.032740 -0.074622 0.046704 0.182028 -0.095137 -0.008936 0.104074 10.032173 8.198667 1.638757 1.054641 15.497973 4.049929 6.399878 -0.002274 101 C 3.180125 2.211033 3.123389 -0.152879 39.718759 0.55168447E+03 0.13718388E+05 10.199389 7.900813 -0.205820 1.916829 0.997954 30.106898 88.014314 0.580510 0.424311 -1.062888 0.061579 -0.021184 0.020117 0.068157 0.008026 -0.005099 0.005484 -0.015184 -0.057086 -0.021587 0.000782 0.020804 12.188019 18.813227 -2.183011 1.027692 6.896187 -2.273091 10.854642 0.000932 102 C 3.488590 1.630131 4.352190 -0.061656 33.955778 0.42672296E+03 0.10033399E+05 9.301347 7.022903 -0.105947 1.952902 0.999040 28.930279 84.482242 0.601015 0.433430 -1.048584 0.029196 -0.001945 -0.025192 0.038611 0.011714 -0.017598 0.010527 -0.046538 0.048178 -0.040874 0.014147 0.026727 11.106084 17.629709 -1.769121 0.833283 6.347433 -2.280741 9.341109 0.002299 103 C 4.807434 1.351599 4.718596 -0.093744 32.089160 0.38304947E+03 0.87169029E+04 8.773366 6.519960 0.155907 2.036953 0.999684 27.998196 78.953437 0.646744 0.416166 -1.065340 -0.015545 0.002458 -0.014142 0.021159 0.000414 0.004689 -0.003834 -0.016572 0.046002 -0.016696 -0.000184 0.016880 10.592012 18.263608 -1.621677 0.260504 5.521877 -1.644342 7.990553 0.001494 104 C 5.810470 1.623443 3.856201 0.012840 36.771450 0.40929849E+03 0.93880519E+04 9.597282 6.695232 0.044847 2.029428 0.999271 26.315240 72.419110 0.650202 0.410698 -1.078183 -0.038030 0.006313 -0.009659 0.039741 0.003358 0.009021 0.000516 -0.020324 0.001624 -0.015786 0.004805 0.010980 12.565827 22.356334 -2.737504 1.748704 6.148606 -2.151517 9.192543 0.009480 105 C 5.569154 2.204862 2.611761 -0.111803 32.447319 0.40487690E+03 0.93254237E+04 8.786740 6.681706 0.088975 2.005266 0.999617 28.557274 80.543943 0.643099 0.413507 -1.068963 -0.017682 -0.005728 0.005405 0.019357 0.010788 -0.016625 -0.006825 0.010890 0.018448 -0.016034 -0.009435 0.025469 10.321613 16.498266 -2.203765 1.876746 5.645813 -1.982670 8.820759 0.002481 106 C 4.254506 2.500562 2.278867 -0.093051 33.479758 0.41750344E+03 0.97339073E+04 9.027344 6.823215 0.125442 2.009107 0.999804 29.266750 84.273740 0.628246 0.418167 -1.061204 0.014325 -0.021058 0.032072 0.040955 0.006450 -0.014557 -0.018960 -0.050211 0.115534 -0.047051 -0.002842 0.049893 10.666917 17.305833 -1.982419 1.106043 5.635227 -1.749667 9.059689 0.001688 107 C 7.254169 1.281525 4.211436 0.566747 25.347877 0.26301448E+03 0.55014241E+04 7.978097 5.726993 -0.041795 2.037147 0.999437 22.631931 63.153646 0.626189 0.467633 -1.024758 0.042289 -0.009484 0.009539 0.044376 0.024805 -0.015369 0.071871 -0.171521 0.057711 -0.105369 -0.020270 0.125639 10.159739 17.209555 -1.635919 1.305803 5.978174 -1.923093 7.291488 -0.000713 108 C 1.382846 2.476888 0.900376 -0.129558 40.260733 0.52805333E+03 0.12957166E+05 10.252515 7.685132 -0.137996 1.941063 0.998317 29.416948 84.769726 0.595138 0.419427 -1.068492 -0.013973 -0.012651 -0.070912 0.073374 0.008375 -0.005938 -0.012706 0.050968 -0.000166 -0.031267 0.002103 0.029164 12.711185 5.715643 0.155237 1.275689 11.763674 1.667562 20.654239 0.002155 109 C 1.359763 1.274544 0.243526 -0.073326 31.396745 0.38550128E+03 0.88231686E+04 8.709710 6.584584 0.123013 2.028003 0.999534 28.281117 81.069696 0.634520 0.421757 -1.057403 -0.011123 0.028037 -0.016967 0.034607 -0.007417 -0.008310 -0.019285 -0.002514 -0.084004 -0.037516 0.013279 0.024237 10.377018 4.759359 0.535368 0.804234 9.695101 1.762045 16.676595 0.000268 110 C 1.280024 -5.751041 21.224744 -0.092983 32.986363 0.40430631E+03 0.93550758E+04 9.023157 6.763621 0.062862 2.006863 0.999621 28.505270 81.891974 0.623864 0.424306 -1.056865 0.005175 0.019481 0.013483 0.024250 -0.004993 -0.008363 0.014354 0.004986 -0.071829 -0.030122 0.007542 0.022580 10.809913 4.752505 0.208764 0.678641 9.979886 0.066300 17.697347 0.000729 111 C 1.211826 -4.597446 20.476293 -0.012297 35.842578 0.40668727E+03 0.93037209E+04 9.367179 6.634772 0.141253 2.059719 0.999310 26.276685 71.977267 0.659610 0.405903 -1.082460 0.006013 0.002555 0.046945 0.047398 -0.004442 -0.007899 -0.003493 0.013661 -0.047015 -0.018631 0.001263 0.017368 11.976146 4.709896 0.039198 1.131190 10.413654 0.132806 20.804889 0.003000 112 C 1.255892 -3.380229 21.104098 -0.085651 32.498426 0.39139020E+03 0.89470745E+04 8.828254 6.584491 0.098570 2.014326 0.999667 28.116912 79.243846 0.645014 0.415399 -1.066751 -0.001388 -0.013974 0.016639 0.021773 -0.001600 -0.006995 -0.021160 -0.010168 -0.039768 -0.026998 0.003001 0.023997 10.506035 4.473987 0.036522 0.874459 9.635222 0.920922 17.408895 0.001660 113 C 1.329336 3.654500 0.154159 -0.103646 33.537612 0.41764078E+03 0.97218552E+04 9.007476 6.800942 0.203212 2.033782 0.999798 29.143223 83.401555 0.633568 0.415304 -1.064783 -0.008556 -0.025265 -0.028544 0.039067 -0.000334 -0.003451 0.006356 -0.049079 -0.139211 -0.047087 -0.001088 0.048175 10.657041 4.655187 -0.197813 0.800635 9.700099 0.515750 17.615839 0.000301 114 C 1.106906 -4.666418 18.972687 0.671002 23.667850 0.22326052E+03 0.45091140E+04 7.692769 5.365711 -0.135999 2.035429 0.999074 21.323218 59.612194 0.627123 0.483586 -1.010191 0.010710 -0.002013 -0.076933 0.077701 0.013545 -0.022533 -0.002666 0.164609 -0.250931 -0.086092 -0.041575 0.127667 9.681693 4.251989 -0.474193 0.817077 10.636928 -0.388299 14.156161 0.000003 115 C 1.068086 4.192660 3.248503 -0.136511 38.815515 0.56383283E+03 0.14114981E+05 10.119590 8.026883 -0.264483 1.898477 0.997211 30.250345 89.100864 0.570954 0.428524 -1.058918 -0.026618 0.064044 0.031732 0.076269 0.004644 -0.002084 -0.004934 -0.024595 0.052391 -0.021912 0.002583 0.019329 12.128600 11.494169 -1.620354 -1.146677 16.748876 4.930332 8.142754 0.000085 116 C 10.230749 4.526788 3.393725 -0.083220 31.344007 0.41369714E+03 0.96799732E+04 8.853915 6.936725 -0.132469 1.945341 0.998468 29.166989 85.772903 0.600146 0.436172 -1.043910 0.016003 0.019238 0.021199 0.032796 0.022787 0.007685 -0.007960 0.043148 0.035291 -0.039367 0.012710 0.026656 10.346691 9.712852 -1.117738 -0.858107 14.827009 3.771418 6.500212 0.000403 117 C 9.868775 5.765611 3.845030 -0.082833 30.269665 0.38856190E+03 0.89024769E+04 8.527590 6.636836 0.045818 2.005112 0.999502 28.191811 80.608792 0.628872 0.425102 -1.056305 0.016672 -0.017845 0.005842 0.025110 -0.001404 -0.004635 -0.013597 0.039862 -0.002633 -0.026909 0.005512 0.021396 9.983773 8.419622 -0.488712 -0.133004 15.347756 3.962857 6.183942 0.001120 118 C 0.330498 6.700893 4.155581 0.002060 35.329927 0.42325518E+03 0.98287504E+04 9.443574 6.882509 -0.114206 1.979856 0.998918 26.790468 75.149367 0.628474 0.419684 -1.068125 0.007564 -0.035736 -0.007393 0.037268 -0.000410 -0.001417 -0.013660 0.004580 -0.012487 -0.016076 0.004406 0.011670 12.046722 9.455837 -1.864972 -0.939977 19.215563 5.748601 7.468767 0.001010 119 C 1.664031 6.396053 3.972378 -0.096307 30.978872 0.41247563E+03 0.95852965E+04 8.647970 6.835685 0.021390 1.987737 0.999550 28.785264 82.686928 0.620443 0.424812 -1.057283 -0.008586 -0.021615 -0.002753 0.023420 0.022856 0.004100 -0.006057 0.006615 -0.010390 -0.023941 -0.000913 0.024853 9.997187 9.224218 -1.972934 -1.137780 14.441061 3.898818 6.326280 0.000573 120 C 2.054334 5.129791 3.534478 -0.100358 31.774504 0.42011296E+03 0.98121303E+04 8.734246 6.856313 0.177539 2.028955 0.999817 29.226151 84.290784 0.624975 0.419611 -1.060061 -0.026762 0.016815 0.019159 0.036959 0.013907 0.005177 -0.013510 0.078440 -0.003833 -0.045534 0.003091 0.042443 10.131134 9.523825 -1.519829 -0.776589 14.482115 4.023204 6.387462 0.000815 121 C -0.031476 8.030379 4.754343 0.550093 25.246414 0.27707658E+03 0.58863676E+04 7.997327 5.903620 -0.095510 2.011804 0.999367 23.287376 66.032382 0.611210 0.471703 -1.019961 -0.012475 0.042451 0.004718 0.044497 0.005862 0.032740 -0.074622 0.046704 0.182031 -0.095137 -0.008937 0.104074 10.032184 8.198670 -1.638761 -1.054644 15.497996 4.049939 6.399886 -0.002267 122 C 3.180125 8.842335 8.047529 -0.152879 39.718780 0.55168493E+03 0.13718403E+05 10.199396 7.900819 -0.205822 1.916829 0.997954 30.106909 88.014386 0.580509 0.424311 -1.062888 0.061579 0.021184 -0.020117 0.068157 -0.008027 0.005099 0.005484 -0.015185 -0.057086 -0.021587 0.000782 0.020805 12.188028 18.813243 2.183015 -1.027689 6.896194 -2.273092 10.854646 0.000930 123 C 3.488590 9.423238 6.818728 -0.061656 33.955766 0.42672299E+03 0.10033400E+05 9.301346 7.022904 -0.105945 1.952903 0.999040 28.930273 84.482225 0.601015 0.433430 -1.048584 0.029196 0.001945 0.025192 0.038611 -0.011714 0.017598 0.010526 -0.046537 0.048178 -0.040874 0.014147 0.026727 11.106080 17.629701 1.769115 -0.833280 6.347433 -2.280742 9.341106 0.002296 124 C 4.807434 9.701769 6.452322 -0.093744 32.089115 0.38304899E+03 0.87168888E+04 8.773358 6.519956 0.155911 2.036954 0.999684 27.998166 78.953324 0.646744 0.416166 -1.065340 -0.015545 -0.002458 0.014142 0.021159 -0.000413 -0.004690 -0.003835 -0.016570 0.045999 -0.016695 -0.000185 0.016880 10.592000 18.263584 1.621671 -0.260502 5.521871 -1.644340 7.990546 0.001494 125 C 5.810470 9.429925 7.314717 0.012842 36.771318 0.40929696E+03 0.93880090E+04 9.597269 6.695226 0.044848 2.029429 0.999271 26.315178 72.418939 0.650201 0.410699 -1.078182 -0.038027 -0.006312 0.009658 0.039739 -0.003358 -0.009022 0.000515 -0.020322 0.001624 -0.015785 0.004807 0.010979 12.565806 22.356288 2.737497 -1.748702 6.148597 -2.151515 9.192534 0.009482 126 C 5.569154 8.848507 8.559157 -0.111804 32.447328 0.40487702E+03 0.93254284E+04 8.786747 6.681710 0.088976 2.005266 0.999617 28.557270 80.543975 0.643098 0.413508 -1.068963 -0.017682 0.005728 -0.005405 0.019356 -0.010788 0.016625 -0.006825 0.010893 0.018446 -0.016033 -0.009435 0.025469 10.321623 16.498284 2.203771 -1.876747 5.645817 -1.982671 8.820767 0.002478 127 C 4.254506 8.552806 8.892051 -0.093052 33.479800 0.41750411E+03 0.97339283E+04 9.027356 6.823224 0.125439 2.009106 0.999804 29.266773 84.273869 0.628245 0.418167 -1.061203 0.014325 0.021058 -0.032073 0.040955 -0.006450 0.014557 -0.018959 -0.050211 0.115535 -0.047051 -0.002842 0.049893 10.666933 17.305862 1.982426 -1.106045 5.635236 -1.749670 9.059700 0.001685 128 C 7.254169 9.771843 6.959482 0.566742 25.347714 0.26301263E+03 0.55013756E+04 7.978069 5.726976 -0.041805 2.037146 0.999437 22.631828 63.153305 0.626190 0.467633 -1.024758 0.042287 0.009483 -0.009537 0.044374 -0.024804 0.015369 0.071868 -0.171515 0.057710 -0.105366 -0.020269 0.125635 10.159698 17.209474 1.635909 -1.305796 5.978155 -1.923087 7.291466 -0.000713 129 C 1.382846 8.576480 10.270542 -0.129559 40.260730 0.52805317E+03 0.12957162E+05 10.252514 7.685131 -0.137996 1.941063 0.998317 29.416953 84.769747 0.595138 0.419427 -1.068492 -0.013973 0.012651 0.070912 0.073374 -0.008375 0.005938 -0.012706 0.050968 -0.000166 -0.031267 0.002103 0.029164 12.711185 5.715643 -0.155237 -1.275690 11.763672 1.667564 20.654241 0.002155 130 C 1.359763 9.778824 10.927392 -0.073326 31.396760 0.38550154E+03 0.88231758E+04 8.709713 6.584586 0.123013 2.028003 0.999534 28.281116 81.069697 0.634520 0.421757 -1.057403 -0.011123 -0.028037 0.016967 0.034607 0.007417 0.008310 -0.019285 -0.002515 -0.084004 -0.037516 0.013279 0.024237 10.377022 4.759360 -0.535369 -0.804234 9.695109 1.762047 16.676596 0.000266 131 C 1.280024 9.837146 12.288010 -0.092983 32.986374 0.40430651E+03 0.93550813E+04 9.023159 6.763623 0.062861 2.006863 0.999621 28.505264 81.891957 0.623864 0.424306 -1.056864 0.005175 -0.019480 -0.013482 0.024249 0.004993 0.008363 0.014354 0.004986 -0.071828 -0.030122 0.007542 0.022580 10.809916 4.752506 -0.208765 -0.678641 9.979890 0.066301 17.697351 0.000726 132 C 1.211826 8.683551 13.036461 -0.012296 35.842554 0.40668682E+03 0.93037083E+04 9.367176 6.634768 0.141252 2.059719 0.999310 26.276677 71.977242 0.659610 0.405903 -1.082459 0.006013 -0.002555 -0.046945 0.047397 0.004443 0.007899 -0.003493 0.013660 -0.047015 -0.018631 0.001263 0.017368 11.976143 4.709895 -0.039199 -1.131190 10.413646 0.132812 20.804887 0.003000 133 C 1.255892 7.466335 12.408656 -0.085651 32.498410 0.39138992E+03 0.89470651E+04 8.828246 6.584485 0.098570 2.014326 0.999667 28.116902 79.243760 0.645015 0.415399 -1.066752 -0.001388 0.013974 -0.016639 0.021773 0.001600 0.006995 -0.021160 -0.010168 -0.039768 -0.026998 0.003001 0.023997 10.506025 4.473984 -0.036523 -0.874458 9.635215 0.920929 17.408878 0.001663 134 C 1.329336 7.398869 11.016759 -0.103646 33.537619 0.41764080E+03 0.97218555E+04 9.007474 6.800940 0.203211 2.033782 0.999798 29.143224 83.401542 0.633569 0.415304 -1.064783 -0.008556 0.025265 0.028544 0.039067 0.000334 0.003451 0.006356 -0.049080 -0.139211 -0.047087 -0.001089 0.048175 10.657039 4.655186 0.197813 -0.800635 9.700101 0.515752 17.615831 0.000301 135 C 1.106906 8.752523 14.540067 0.671000 23.667870 0.22326074E+03 0.45091196E+04 7.692776 5.365715 -0.136001 2.035428 0.999074 21.323219 59.612209 0.627123 0.483586 -1.010191 0.010710 0.002013 0.076933 0.077701 -0.013545 0.022533 -0.002667 0.164608 -0.250930 -0.086092 -0.041575 0.127666 9.681703 4.251992 0.474192 -0.817078 10.636938 -0.388303 14.156178 0.000003 136 C 1.068086 6.860709 7.922415 -0.136511 38.815512 0.56383257E+03 0.14114973E+05 10.119590 8.026880 -0.264483 1.898477 0.997211 30.250339 89.100838 0.570955 0.428524 -1.058918 -0.026618 -0.064044 -0.031732 0.076269 -0.004644 0.002084 -0.004935 -0.024595 0.052391 -0.021912 0.002583 0.019329 12.128601 11.494170 1.620362 1.146680 16.748880 4.930335 8.142754 0.000085 137 C 10.230749 6.526580 7.777193 -0.083220 31.344026 0.41369713E+03 0.96799730E+04 8.853919 6.936725 -0.132469 1.945341 0.998468 29.166981 85.772879 0.600146 0.436172 -1.043909 0.016002 -0.019238 -0.021199 0.032796 -0.022787 -0.007685 -0.007960 0.043148 0.035291 -0.039367 0.012710 0.026656 10.346699 9.712854 1.117749 0.858111 14.827028 3.771425 6.500216 0.000403 138 C 9.868775 5.287758 7.325888 -0.082833 30.269683 0.38856187E+03 0.89024770E+04 8.527593 6.636836 0.045816 2.005111 0.999502 28.191824 80.608860 0.628872 0.425102 -1.056305 0.016672 0.017845 -0.005842 0.025110 0.001403 0.004635 -0.013597 0.039861 -0.002633 -0.026909 0.005513 0.021396 9.983779 8.419632 0.488720 0.133007 15.347762 3.962860 6.183943 0.001120 139 C 0.330498 4.352476 7.015337 0.002061 35.329938 0.42325547E+03 0.98287590E+04 9.443576 6.882512 -0.114208 1.979855 0.998918 26.790477 75.149409 0.628474 0.419684 -1.068125 0.007564 0.035736 0.007394 0.037269 0.000411 0.001417 -0.013661 0.004580 -0.012486 -0.016076 0.004406 0.011670 12.046725 9.455844 1.864966 0.939975 19.215564 5.748600 7.468767 0.001009 140 C 1.664031 4.657315 7.198540 -0.096307 30.978896 0.41247619E+03 0.95853141E+04 8.647979 6.835692 0.021388 1.987736 0.999550 28.785289 82.687062 0.620442 0.424813 -1.057283 -0.008585 0.021615 0.002753 0.023420 -0.022856 -0.004101 -0.006058 0.006616 -0.010389 -0.023941 -0.000912 0.024853 9.997197 9.224233 1.972933 1.137780 14.441072 3.898820 6.326285 0.000573 141 C 2.054334 5.923578 7.636440 -0.100358 31.774501 0.42011306E+03 0.98121340E+04 8.734249 6.856316 0.177540 2.028955 0.999817 29.226148 84.290808 0.624974 0.419611 -1.060061 -0.026762 -0.016815 -0.019159 0.036959 -0.013907 -0.005177 -0.013510 0.078440 -0.003832 -0.045534 0.003091 0.042443 10.131138 9.523832 1.519832 0.776589 14.482120 4.023206 6.387463 0.000814 142 C -0.031476 3.022989 6.416575 0.550093 25.246465 0.27707731E+03 0.58863878E+04 7.997341 5.903630 -0.095511 2.011802 0.999367 23.287417 66.032548 0.611209 0.471703 -1.019961 -0.012475 -0.042451 -0.004718 0.044497 -0.005862 -0.032740 -0.074623 0.046703 0.182034 -0.095138 -0.008938 0.104076 10.032202 8.198686 1.638765 1.054645 15.498025 4.049945 6.399895 -0.002268 143 C 8.740885 -5.225447 16.756377 0.528628 20.724172 0.21934507E+03 0.43726248E+04 6.685607 5.083157 0.430013 2.194438 0.999756 21.913168 59.173278 0.695539 0.441744 -1.042253 0.067531 0.000000 -0.000000 0.067531 -0.000000 0.000000 0.056562 0.013597 0.361436 -0.082778 -0.053441 0.136219 7.733851 6.688661 -0.000000 0.000000 11.902021 -2.553563 4.610873 0.002755 144 C 1.751115 -1.741816 5.585459 0.528630 20.724176 0.21934510E+03 0.43726254E+04 6.685606 5.083156 0.430020 2.194440 0.999756 21.913177 59.173295 0.695539 0.441744 -1.042253 -0.067531 0.000000 0.000000 0.067531 0.000000 0.000000 0.056563 0.013596 0.361440 -0.082778 -0.053442 0.136220 7.733850 6.688661 -0.000000 0.000000 11.902016 -2.553563 4.610872 0.002777 145 O 9.917038 6.075118 19.037478 -0.744112 50.865138 0.81686959E+03 0.21833193E+05 11.136022 9.042541 -0.278109 1.924444 0.994522 31.163433 86.779569 0.610495 0.375370 -1.124753 -0.022478 0.002929 0.052354 0.057051 0.011698 0.005063 -0.016672 0.005724 -0.061758 -0.030511 0.006992 0.023519 13.281439 13.652023 5.376557 -4.243001 13.707494 -3.713551 12.484800 0.001507 146 O 3.079402 6.966591 17.069163 -0.565288 31.283689 0.48704882E+03 0.11404670E+05 7.814863 6.770609 0.535933 2.214274 0.998637 27.488095 70.943580 0.741108 0.352951 -1.145652 0.067001 0.000514 -0.004788 0.067173 -0.002662 0.011764 -0.008932 -0.125801 0.133013 -0.086157 0.033655 0.052503 8.673276 9.326329 -1.732798 2.246499 7.412290 -2.937185 9.281209 0.087420 147 O 9.206730 8.143331 17.066929 -0.558544 39.705043 0.57683322E+03 0.14052500E+05 9.211459 7.431145 0.447552 2.186391 0.998058 27.752631 72.414704 0.700342 0.358998 -1.143890 -0.072868 0.048825 -0.013192 0.088700 -0.019783 0.019797 0.002690 -0.128552 0.099699 -0.087182 0.036541 0.050640 10.773835 8.108287 -2.633622 0.572711 17.108681 -3.471829 7.104537 0.059772 148 O 2.292502 5.914711 18.838636 -0.580356 35.334173 0.52703955E+03 0.12587987E+05 8.539515 7.080171 0.557341 2.219522 0.998474 27.775944 72.419192 0.718981 0.356677 -1.142555 0.047340 -0.021663 0.029413 0.059795 0.035629 -0.056453 0.034651 -0.039275 -0.034010 -0.090459 0.043812 0.046647 9.939088 15.684125 1.567093 -2.142378 6.821120 -0.764553 7.312019 0.051514 149 O 9.299060 -1.195195 3.916524 -0.661156 47.337726 0.67312666E+03 0.17151942E+05 10.478138 8.129248 0.061180 2.035073 0.997252 29.826281 81.257990 0.652912 0.368159 -1.129528 -0.048197 -0.080121 -0.044122 0.103387 0.006924 -0.022838 0.013721 0.091155 -0.224099 -0.080865 -0.005564 0.086430 12.459065 6.701268 -0.239794 0.380663 18.396752 5.976508 12.279175 0.029619 150 O 9.515195 11.137902 3.963442 -0.644767 46.681733 0.63018506E+03 0.15759240E+05 10.384337 7.806945 0.156657 2.077048 0.997001 29.099256 77.953077 0.675326 0.362682 -1.136362 -0.030712 0.023238 -0.067213 0.077464 -0.003809 -0.013054 -0.026503 0.053492 -0.234238 -0.086492 0.019491 0.067001 13.017332 6.354004 -1.423090 1.412548 16.378371 -7.891712 16.319621 0.015639 151 O 9.619066 -1.341268 17.395354 -0.590038 35.090110 0.55053166E+03 0.13334555E+05 8.595279 7.307133 0.258984 2.119496 0.996177 28.445194 75.446609 0.695291 0.363700 -1.133475 -0.035902 0.035824 0.041371 0.065451 0.061957 0.041282 -0.019169 0.010096 -0.011876 -0.083135 0.013927 0.069208 9.864580 8.583799 2.383552 1.254078 13.975536 2.363888 7.034404 0.063478 152 O 1.222318 -0.676885 17.236726 -0.584410 32.546671 0.51996527E+03 0.12410741E+05 8.108781 7.065447 0.333341 2.145262 0.997026 28.124409 73.955371 0.712765 0.360028 -1.136801 0.014674 0.053755 0.040185 0.068701 -0.025666 -0.025602 -0.042688 0.107649 0.062707 -0.090474 0.030334 0.060140 9.054449 10.963516 -3.171603 -2.092797 9.656659 1.743533 6.543171 0.049468 153 O 9.917038 -1.989013 14.475276 -0.744113 50.865152 0.81687006E+03 0.21833208E+05 11.136023 9.042543 -0.278108 1.924444 0.994522 31.163437 86.779576 0.610495 0.375370 -1.124753 -0.022479 -0.002929 -0.052354 0.057051 -0.011698 -0.005063 -0.016672 0.005724 -0.061758 -0.030511 0.006992 0.023518 13.281439 13.652016 -5.376556 4.242999 13.707497 -3.713553 12.484803 0.001503 154 O 3.079402 -2.880485 16.443591 -0.565269 31.283260 0.48704047E+03 0.11404434E+05 7.814838 6.770589 0.535931 2.214277 0.998637 27.487702 70.942611 0.741102 0.352955 -1.145648 0.067011 -0.000511 0.004787 0.067184 0.002655 -0.011747 -0.008938 -0.125742 0.132971 -0.086118 0.033629 0.052488 8.673246 9.326294 1.732788 -2.246489 7.412266 -2.937173 9.281179 0.087502 155 O 9.206730 -4.057225 16.445825 -0.558545 39.705037 0.57683304E+03 0.14052496E+05 9.211462 7.431147 0.447550 2.186390 0.998058 27.752614 72.414679 0.700341 0.358999 -1.143890 -0.072869 -0.048825 0.013192 0.088700 0.019781 -0.019797 0.002690 -0.128549 0.099696 -0.087180 0.036541 0.050639 10.773839 8.108290 2.633622 -0.572710 17.108689 -3.471830 7.104539 0.059770 156 O 2.292502 -1.828605 14.674118 -0.580349 35.333938 0.52703520E+03 0.12587863E+05 8.539502 7.080162 0.557340 2.219524 0.998474 27.775770 72.418773 0.718978 0.356679 -1.142553 0.047344 0.021667 -0.029418 0.059802 -0.035624 0.056449 0.034638 -0.039280 -0.033993 -0.090446 0.043808 0.046638 9.939070 15.684093 -1.567090 2.142372 6.821109 -0.764550 7.312008 0.051528 157 O 9.299060 -2.288437 7.254394 -0.661157 47.337756 0.67312732E+03 0.17151966E+05 10.478154 8.129261 0.061179 2.035072 0.997252 29.826262 81.258003 0.652910 0.368160 -1.129528 -0.048197 0.080121 0.044123 0.103389 -0.006923 0.022836 0.013717 0.091153 -0.224086 -0.080859 -0.005567 0.086426 12.459086 6.701279 0.239792 -0.380665 18.396787 5.976516 12.279191 0.029616 158 O 9.515195 -0.084533 7.207476 -0.644767 46.681798 0.63018595E+03 0.15759269E+05 10.384351 7.806954 0.156656 2.077048 0.997001 29.099266 77.953145 0.675325 0.362682 -1.136362 -0.030712 -0.023237 0.067213 0.077465 0.003810 0.013054 -0.026502 0.053488 -0.234237 -0.086491 0.019492 0.066999 13.017352 6.354011 1.423092 -1.412549 16.378394 -7.891727 16.319651 0.015632 159 O 9.619066 5.427373 16.117400 -0.590038 35.090051 0.55053057E+03 0.13334521E+05 8.595263 7.307121 0.258983 2.119496 0.996177 28.445203 75.446590 0.695293 0.363699 -1.133475 -0.035902 -0.035823 -0.041371 0.065450 -0.061958 -0.041284 -0.019170 0.010094 -0.011875 -0.083138 0.013929 0.069209 9.864559 8.583787 -2.383550 -1.254076 13.975499 2.363881 7.034391 0.063476 160 O 1.222318 4.762991 16.276028 -0.584407 32.546506 0.51996201E+03 0.12410643E+05 8.108748 7.065420 0.333346 2.145264 0.997026 28.124352 73.955127 0.712767 0.360027 -1.136801 0.014674 -0.053754 -0.040185 0.068700 0.025667 0.025603 -0.042688 0.107648 0.062707 -0.090474 0.030334 0.060140 9.054409 10.963472 3.171585 2.092787 9.656610 1.743520 6.543145 0.049481 161 O 0.574962 1.494619 3.304358 -0.744113 50.865113 0.81686910E+03 0.21833176E+05 11.136018 9.042538 -0.278108 1.924444 0.994522 31.163426 86.779539 0.610495 0.375370 -1.124753 0.022478 -0.002929 -0.052354 0.057051 0.011698 0.005063 -0.016672 0.005724 -0.061758 -0.030511 0.006992 0.023519 13.281434 13.652017 5.376553 -4.243001 13.707486 -3.713551 12.484798 0.001512 162 O 7.412598 0.603146 5.272673 -0.565283 31.283582 0.48704673E+03 0.11404611E+05 7.814858 6.770605 0.535935 2.214275 0.998637 27.487996 70.943344 0.741107 0.352952 -1.145651 -0.067004 -0.000513 0.004788 0.067176 -0.002660 0.011759 -0.008932 -0.125787 0.133002 -0.086148 0.033650 0.052498 8.673270 9.326322 -1.732796 2.246497 7.412284 -2.937182 9.281204 0.087449 163 O 1.285270 -0.573594 5.274907 -0.558544 39.705039 0.57683317E+03 0.14052497E+05 9.211449 7.431137 0.447554 2.186392 0.998058 27.752653 72.414716 0.700344 0.358998 -1.143891 0.072868 -0.048824 0.013192 0.088699 -0.019785 0.019796 0.002690 -0.128559 0.099708 -0.087187 0.036544 0.050643 10.773823 8.108280 -2.633620 0.572711 17.108658 -3.471825 7.104530 0.059791 164 O 8.199498 1.655026 3.503200 -0.580352 35.334078 0.52703778E+03 0.12587936E+05 8.539506 7.080164 0.557341 2.219523 0.998474 27.775885 72.419034 0.718981 0.356678 -1.142554 -0.047342 0.021663 -0.029414 0.059798 0.035627 -0.056452 0.034646 -0.039275 -0.034006 -0.090454 0.043811 0.046644 9.939076 15.684103 1.567091 -2.142375 6.821112 -0.764552 7.312012 0.051529 165 O 1.192940 -5.772068 18.425312 -0.661157 47.337741 0.67312690E+03 0.17151949E+05 10.478138 8.129248 0.061183 2.035074 0.997252 29.826288 81.258002 0.652912 0.368159 -1.129529 0.048197 0.080121 0.044122 0.103388 0.006923 -0.022838 0.013722 0.091156 -0.224100 -0.080866 -0.005564 0.086430 12.459066 6.701268 -0.239795 0.380662 18.396757 5.976509 12.279173 0.029598 166 O 0.976805 -3.568165 18.378394 -0.644768 46.681863 0.63018706E+03 0.15759303E+05 10.384357 7.806959 0.156654 2.077047 0.997001 29.099294 77.953225 0.675325 0.362682 -1.136362 0.030711 -0.023238 0.067213 0.077464 -0.003809 -0.013053 -0.026504 0.053493 -0.234240 -0.086493 0.019492 0.067002 13.017360 6.354015 -1.423094 1.412553 16.378405 -7.891731 16.319660 0.015613 167 O 0.872934 8.911005 4.946482 -0.590038 35.090025 0.55053005E+03 0.13334504E+05 8.595255 7.307113 0.258987 2.119497 0.996177 28.445205 75.446555 0.695294 0.363699 -1.133476 0.035901 -0.035823 -0.041370 0.065449 0.061959 0.041285 -0.019170 0.010091 -0.011870 -0.083139 0.013930 0.069210 9.864549 8.583774 2.383548 1.254075 13.975489 2.363880 7.034385 0.063500 168 O 9.269682 8.246622 5.105110 -0.584408 32.546502 0.51996197E+03 0.12410639E+05 8.108738 7.065412 0.333347 2.145264 0.997026 28.124391 73.955184 0.712769 0.360027 -1.136802 -0.014674 -0.053753 -0.040185 0.068699 -0.025670 -0.025602 -0.042689 0.107652 0.062713 -0.090478 0.030337 0.060141 9.054397 10.963456 -3.171581 -2.092784 9.656597 1.743519 6.543138 0.049507 169 O 0.574962 9.558750 7.866560 -0.744113 50.865132 0.81686964E+03 0.21833193E+05 11.136020 9.042540 -0.278107 1.924444 0.994522 31.163430 86.779546 0.610495 0.375370 -1.124753 0.022478 0.002929 0.052355 0.057051 -0.011698 -0.005063 -0.016672 0.005723 -0.061758 -0.030511 0.006992 0.023518 13.281436 13.652015 -5.376555 4.242998 13.707494 -3.713552 12.484798 0.001510 170 O 7.412598 10.450222 5.898245 -0.565277 31.283334 0.48704186E+03 0.11404478E+05 7.814864 6.770610 0.535912 2.214271 0.998637 27.487685 70.942663 0.741099 0.352956 -1.145646 -0.067011 0.000512 -0.004789 0.067184 0.002654 -0.011746 -0.008936 -0.125745 0.132974 -0.086120 0.033632 0.052488 8.673278 9.326331 1.732797 -2.246498 7.412291 -2.937185 9.281212 0.087460 171 O 1.285270 11.626962 5.896011 -0.558545 39.705060 0.57683347E+03 0.14052508E+05 9.211461 7.431146 0.447549 2.186390 0.998058 27.752637 72.414724 0.700342 0.358998 -1.143890 0.072869 0.048825 -0.013192 0.088700 0.019782 -0.019796 0.002691 -0.128554 0.099704 -0.087184 0.036543 0.050641 10.773837 8.108289 2.633622 -0.572711 17.108683 -3.471831 7.104539 0.059788 172 O 8.199498 9.398342 7.667718 -0.580350 35.333927 0.52703504E+03 0.12587860E+05 8.539509 7.080167 0.557334 2.219522 0.998474 27.775734 72.418713 0.718977 0.356680 -1.142552 -0.047345 -0.021667 0.029418 0.059803 -0.035621 0.056447 0.034633 -0.039279 -0.033995 -0.090440 0.043806 0.046635 9.939078 15.684106 -1.567091 2.142374 6.821115 -0.764553 7.312014 0.051528 173 O 1.192940 -4.678826 15.087442 -0.661158 47.337816 0.67312833E+03 0.17151997E+05 10.478159 8.129264 0.061179 2.035072 0.997252 29.826293 81.258085 0.652910 0.368159 -1.129528 0.048197 -0.080121 -0.044123 0.103388 -0.006924 0.022836 0.013719 0.091155 -0.224092 -0.080862 -0.005566 0.086428 12.459092 6.701281 0.239791 -0.380665 18.396795 5.976523 12.279201 0.029594 174 O 0.976805 7.654270 15.134360 -0.644765 46.681734 0.63018507E+03 0.15759240E+05 10.384336 7.806944 0.156660 2.077050 0.997001 29.099257 77.953073 0.675326 0.362681 -1.136362 0.030712 0.023238 -0.067212 0.077464 0.003810 0.013054 -0.026504 0.053490 -0.234238 -0.086493 0.019493 0.067000 13.017331 6.354003 1.423089 -1.412546 16.378368 -7.891712 16.319622 0.015620 175 O 0.872934 2.142364 6.224436 -0.590037 35.090044 0.55053046E+03 0.13334513E+05 8.595241 7.307102 0.258997 2.119499 0.996177 28.445278 75.446686 0.695296 0.363697 -1.133477 0.035899 0.035821 0.041369 0.065447 -0.061964 -0.041289 -0.019172 0.010084 -0.011860 -0.083147 0.013935 0.069212 9.864532 8.583765 -2.383545 -1.254074 13.975459 2.363875 7.034374 0.063496 176 O 9.269682 2.806746 6.065808 -0.584407 32.546539 0.51996266E+03 0.12410658E+05 8.108735 7.065409 0.333355 2.145267 0.997026 28.124439 73.955284 0.712770 0.360026 -1.136803 -0.014672 0.053750 0.040184 0.068696 0.025674 0.025603 -0.042689 0.107654 0.062725 -0.090482 0.030340 0.060142 9.054394 10.963454 3.171580 2.092783 9.656593 1.743517 6.543135 0.049499 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.612105 The total net atomic charge of the unit cell is 0.000001 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= 206712 The rms potential error without charges in kcal/mol is= 3.77701 The rms potential error with partial charges in kcal/mol is= 0.92976 The RRMSE value at monopole order= 0.24616 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92379 The RRMSE value at monopole order with cloud penetration is= 0.24458 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38024 The RRMSE value at dipole order= 0.10067 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36860 The RRMSE value at dipole order with cloud penetration= 0.09759 ****************************************************** 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.