144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.522300 0.000000 0.000000 }, { -0.000022 12.522300 0.000000 }, { -6.261019 -6.261030 13.011273 }] Zn 8.610750 2.606437 4.878186 0.701577 Zn 3.911618 9.915953 4.878186 0.700468 Zn 2.606430 3.911636 4.878186 0.701682 Zn 9.915938 8.610754 4.878186 0.700687 Zn -2.349491 3.654833 8.133087 0.701577 Zn 2.349641 -3.654683 8.133087 0.700468 Zn 3.654829 2.349634 8.133087 0.701682 Zn -3.654679 -2.349484 8.133087 0.700687 H 8.411249 -0.969207 2.011543 0.105604 H 8.678008 -0.358085 5.774403 0.103876 H -2.872521 -0.093823 10.252883 0.350581 H -2.660897 1.415115 10.260690 0.352758 H 4.111088 0.969245 2.011543 0.105195 H 3.844399 0.358191 5.774403 0.103955 H 2.872710 0.094012 10.252883 0.349810 H 2.661086 -1.414925 10.260690 0.353385 H -0.969215 4.111090 2.011543 0.105296 H -0.358091 3.844399 5.774403 0.103212 H -0.093828 2.872710 10.252883 0.349712 H 1.415110 2.661083 10.260690 0.352811 H 0.969230 8.411247 2.011543 0.106107 H 0.358176 8.678007 5.774403 0.103221 H 0.094017 -2.872521 10.252883 0.350370 H -1.414921 -2.660894 10.260690 0.353105 H -2.149968 -5.291823 10.999730 0.105604 H -2.416749 6.619355 7.236870 0.103876 H 9.133780 6.355093 2.758390 0.350582 H 8.922156 4.846155 2.750583 0.352758 H 2.150171 5.292025 10.999730 0.105195 H 2.416860 5.903079 7.236870 0.103955 H 3.388549 6.167258 2.758390 0.349810 H 3.600173 7.676195 2.750583 0.353385 H -5.291826 2.150180 10.999730 0.105296 H 6.619350 2.416871 7.236870 0.103212 H 6.355087 3.388560 2.758390 0.349713 H 4.846149 3.600187 2.750583 0.352811 H 5.292029 -2.149977 10.999730 0.106107 H 5.903083 -2.416737 7.236870 0.103221 H 6.167242 9.133791 2.758390 0.350370 H 7.676180 8.922164 2.750583 0.353105 H 8.074361 10.411040 0.000000 0.113325 H 8.521421 2.528252 0.000000 0.111944 H 4.447917 2.111260 0.000000 0.113325 H 4.000857 9.994048 0.000000 0.111944 H 10.411032 4.447921 0.000000 0.112615 H 2.528245 4.000875 0.000000 0.112441 H 2.111246 8.074379 0.000000 0.112615 H 9.994033 8.521425 0.000000 0.112441 C 8.465084 0.875320 1.208747 -0.021862 C 8.379935 -0.488359 1.191833 -0.087273 C -3.140516 0.723867 8.511975 0.571067 C 8.904667 0.166607 6.532960 0.158406 C 8.581551 1.865845 2.435710 0.557574 C 4.057216 11.647002 1.208747 -0.020671 C 4.142387 0.488381 1.191833 -0.088240 C 3.140673 -0.723710 8.511975 0.568381 C 3.617753 -0.166486 6.532960 0.158529 C 3.940772 10.656500 2.435710 0.556796 C 0.875313 4.057236 1.208747 -0.022332 C -0.488366 4.142388 1.191833 -0.086353 C 0.723862 3.140671 8.511975 0.570250 C 0.166600 3.617753 6.532960 0.161228 C 1.865838 3.940790 2.435710 0.557490 C 11.646988 8.465086 1.208747 -0.019899 C 0.488366 8.379934 1.191833 -0.088971 C -0.723705 -3.140514 8.511975 0.570647 C -0.166502 8.904668 6.532960 0.159596 C 10.656485 8.581555 2.435710 0.556820 C -2.203825 5.385950 11.802526 -0.021862 C -2.118676 6.749629 11.819440 -0.087273 C 9.401775 5.537403 4.499298 0.571067 C -2.643408 6.094663 6.478313 0.158405 C -2.320292 4.395425 10.575563 0.557575 C 2.204043 -5.385732 11.802526 -0.020671 C 2.118872 5.772889 11.819440 -0.088240 C 3.120586 6.984980 4.499298 0.568381 C 2.643506 6.427756 6.478313 0.158529 C 2.320487 -4.395230 10.575563 0.556796 C 5.385946 2.204034 11.802526 -0.022332 C 6.749625 2.118882 11.819440 -0.086353 C 5.537397 3.120599 4.499298 0.570250 C 6.094659 2.643517 6.478313 0.161227 C 4.395421 2.320480 10.575563 0.557490 C -5.385729 -2.203816 11.802526 -0.019899 C 5.772893 -2.118664 11.819440 -0.088971 C 6.984964 9.401784 4.499298 0.570647 C 6.427761 -2.643398 6.478313 0.159596 C -4.395226 -2.320285 10.575563 0.556821 C 8.250924 11.345204 0.000000 -0.078284 C 8.488864 1.577810 0.000000 -0.157997 C 4.271354 1.177096 0.000000 -0.078284 C 4.033414 10.944490 0.000000 -0.157997 C 11.345196 4.271357 0.000000 -0.078304 C 1.577803 4.033433 0.000000 -0.158994 C 1.177082 8.250943 0.000000 -0.078304 C 10.944475 8.488867 0.000000 -0.158994 N 9.084986 1.453899 6.481436 -0.204399 N -3.122993 1.857129 7.793753 -0.354144 N -3.452326 -0.350553 7.771894 -0.424713 N -2.858752 0.676295 9.827154 -0.730435 N 3.437434 -1.453779 6.481436 -0.204236 N 3.123137 -1.856985 7.793753 -0.352466 N 3.452469 0.350696 7.771894 -0.425201 N 2.858933 -0.676114 9.827154 -0.728951 N 1.453893 3.437431 6.481436 -0.206353 N 1.857123 3.123134 7.793753 -0.352992 N -0.350559 3.452470 7.771894 -0.426451 N 0.676290 2.858932 9.827154 -0.728776 N -1.453795 9.084988 6.481436 -0.205257 N -1.856980 -3.122990 7.793753 -0.352992 N 0.350702 -3.452326 7.771894 -0.425564 N -0.676109 -2.858750 9.827154 -0.730296 N -2.823727 4.807371 6.529837 -0.204399 N 9.384252 4.404141 5.217520 -0.354144 N 9.713585 6.611823 5.239379 -0.424713 N 9.120011 5.584975 3.184119 -0.730435 N 2.823825 7.715049 6.529837 -0.204236 N 3.138122 8.118255 5.217520 -0.352466 N 2.808790 5.910574 5.239379 -0.425201 N 3.402326 6.937384 3.184119 -0.728951 N 4.807366 2.823839 6.529837 -0.206353 N 4.404136 3.138137 5.217520 -0.352992 N 6.611818 2.808800 5.239379 -0.426451 N 5.584969 3.402338 3.184119 -0.728776 N 7.715054 -2.823718 6.529837 -0.205257 N 8.118239 9.384260 5.217520 -0.352992 N 5.910557 9.713596 5.239379 -0.425564 N 6.937368 9.120020 3.184119 -0.730296 O 8.284770 3.093030 2.362847 -0.554026 O 8.855801 1.277307 3.531259 -0.518599 O 4.237552 9.429314 2.362847 -0.553573 O 3.666564 -1.277242 3.531259 -0.517763 O 3.093022 4.237568 2.362847 -0.553665 O 1.277301 3.666562 3.531259 -0.518945 O 9.429299 8.284775 2.362847 -0.553692 O -1.277258 8.855803 3.531259 -0.517858 O -2.023511 3.168240 10.648426 -0.554026 O -2.594542 4.983963 9.480014 -0.518598 O 2.023707 -3.168044 10.648426 -0.553573 O 2.594695 7.538512 9.480014 -0.517763 O 3.168237 2.023702 10.648426 -0.553665 O 4.983958 2.594708 9.480014 -0.518945 O -3.168040 -2.023505 10.648426 -0.553692 O 7.538517 -2.594533 9.480014 -0.517858 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 8.610750 2.606437 4.878186 0.701577 99.649591 0.20817574E+04 0.68040266E+05 17.397432 14.821338 0.496129 1.983466 0.997166 49.887481 138.061379 0.473581 0.395709 -1.146901 0.008132 -0.019736 -0.047297 0.051891 -0.007376 -0.015513 0.024803 0.000438 0.089920 -0.026197 -0.019604 0.045800 19.657566 18.608117 2.716396 0.960092 20.068399 1.840208 20.296181 -0.000001 2 Zn 3.911618 9.915953 4.878186 0.700468 99.689046 0.20827849E+04 0.68080758E+05 17.399556 14.823042 0.496721 1.983588 0.997179 49.902711 138.100640 0.473658 0.395605 -1.147002 -0.008196 0.020026 -0.046977 0.051721 -0.007331 0.014774 -0.023926 0.001677 0.089419 -0.026105 -0.018576 0.044681 19.660195 18.609006 2.717766 -0.961449 20.073742 -1.841377 20.297838 -0.000001 3 Zn 2.606430 3.911636 4.878186 0.701682 99.598086 0.20803811E+04 0.67982149E+05 17.389509 14.814941 0.494870 1.983242 0.997180 49.874481 137.999514 0.473768 0.395629 -1.146991 -0.020868 -0.008282 -0.047555 0.052589 0.006632 0.024650 0.015053 -0.001335 0.089944 -0.026430 -0.018861 0.045291 19.648299 20.059123 -2.714047 1.838184 18.595619 -0.962041 20.290156 -0.000001 4 Zn 9.915938 8.610754 4.878186 0.700687 99.665253 0.20821378E+04 0.68052904E+05 17.395577 14.819631 0.499903 1.984356 0.997186 49.897829 138.070983 0.473775 0.395546 -1.147068 0.019905 0.009035 -0.047084 0.051911 0.006642 -0.023981 -0.015038 -0.000339 0.092829 -0.025790 -0.019734 0.045524 19.655627 20.066038 -2.715189 -1.836722 18.604016 0.961460 20.296826 -0.000001 5 Zn -2.349491 3.654833 8.133087 0.701577 99.649597 0.20817575E+04 0.68040273E+05 17.397432 14.821338 0.496129 1.983466 0.997166 49.887483 138.061387 0.473581 0.395709 -1.146901 -0.008132 0.019736 0.047297 0.051891 -0.007376 -0.015513 0.024803 0.000438 0.089920 -0.026197 -0.019604 0.045800 19.657566 18.608118 2.716397 0.960092 20.068400 1.840209 20.296181 -0.000001 6 Zn 2.349641 -3.654683 8.133087 0.700468 99.689052 0.20827851E+04 0.68080763E+05 17.399556 14.823042 0.496721 1.983588 0.997179 49.902713 138.100646 0.473658 0.395605 -1.147002 0.008196 -0.020026 0.046977 0.051721 -0.007331 0.014774 -0.023926 0.001677 0.089419 -0.026105 -0.018576 0.044681 19.660196 18.609006 2.717766 -0.961449 20.073742 -1.841377 20.297838 -0.000001 7 Zn 3.654829 2.349634 8.133087 0.701682 99.598077 0.20803812E+04 0.67982153E+05 17.389508 14.814942 0.494870 1.983242 0.997180 49.874480 137.999511 0.473768 0.395629 -1.146991 0.020868 0.008282 0.047555 0.052589 0.006632 0.024650 0.015053 -0.001335 0.089944 -0.026430 -0.018861 0.045291 19.648298 20.059117 -2.714046 1.838183 18.595620 -0.962041 20.290155 -0.000001 8 Zn -3.654679 -2.349484 8.133087 0.700687 99.665256 0.20821379E+04 0.68052908E+05 17.395578 14.819631 0.499903 1.984356 0.997186 49.897830 138.070988 0.473775 0.395546 -1.147068 -0.019905 -0.009035 0.047084 0.051911 0.006642 -0.023981 -0.015038 -0.000339 0.092829 -0.025790 -0.019734 0.045524 19.655627 20.066039 -2.715189 -1.836722 18.604017 0.961460 20.296826 -0.000001 9 H 8.411249 -0.969207 2.011543 0.105604 1.144134 0.84098975E+01 0.83915241E+02 1.822956 1.705866 -1.166228 2.314989 0.995595 3.722771 10.637179 0.473070 1.297569 -0.703823 0.006957 -0.017847 0.033051 0.038200 -0.002648 0.003648 -0.004856 -0.017475 0.032165 -0.014840 0.000994 0.013846 1.870053 1.405571 -0.010496 0.007770 1.889650 -0.486511 2.314937 0.000001 10 H 8.678008 -0.358085 5.774403 0.103876 1.193394 0.86310903E+01 0.86980483E+02 1.903620 1.751060 -1.247369 2.288781 0.994149 3.765823 10.935312 0.456228 1.332195 -0.696814 -0.011560 -0.028186 -0.045744 0.054960 0.003352 0.009647 0.004485 -0.009346 0.031065 -0.013886 -0.002116 0.016002 1.964811 1.525336 0.217750 0.267765 2.095959 0.544543 2.273138 0.000000 11 H -2.872521 -0.093823 10.252883 0.350581 0.519960 0.30871977E+01 0.24417164E+02 1.168099 1.104425 -1.195287 2.435470 0.999847 2.477959 6.688949 0.522680 1.481629 -0.668611 0.002915 -0.010440 0.011980 0.016156 0.002706 0.010152 0.005636 -0.013647 0.050649 -0.018271 -0.003199 0.021470 1.199052 0.956048 0.043583 -0.026331 1.509849 -0.244465 1.131258 -0.000001 12 H -2.660897 1.415115 10.260690 0.352758 0.518768 0.30092030E+01 0.23712565E+02 1.177348 1.097717 -1.229990 2.419872 0.999731 2.509829 6.822484 0.517629 1.501622 -0.664575 0.005147 0.009149 0.013233 0.016891 0.000059 0.007235 -0.007001 -0.012215 0.051673 -0.016469 -0.004326 0.020795 1.220127 1.018319 0.165501 0.052748 1.494377 0.261835 1.147686 -0.000000 13 H 4.111088 0.969245 2.011543 0.105195 1.144050 0.84096763E+01 0.83919383E+02 1.823650 1.706459 -1.172908 2.312623 0.995451 3.723458 10.642403 0.472693 1.298505 -0.703638 -0.007191 0.017937 0.033010 0.038251 -0.002718 -0.003701 0.004777 -0.017362 0.032095 -0.014805 0.001021 0.013784 1.870795 1.406016 -0.010545 -0.007795 1.890367 0.486809 2.316003 0.000001 14 H 3.844399 0.358191 5.774403 0.103955 1.193424 0.86340070E+01 0.87059277E+02 1.907728 1.754485 -1.259938 2.284094 0.993998 3.769738 10.967081 0.454344 1.336960 -0.695856 0.011739 0.028084 -0.045537 0.054773 0.003220 -0.009652 -0.004287 -0.009651 0.030905 -0.013989 -0.001837 0.015827 1.969206 1.528143 0.218513 -0.268710 2.100873 -0.546459 2.278603 0.000000 15 H 2.872710 0.094012 10.252883 0.349810 0.522004 0.31047801E+01 0.24610705E+02 1.175009 1.110604 -1.212252 2.427897 0.999745 2.489548 6.745205 0.518674 1.489768 -0.667165 -0.002417 0.010710 0.011922 0.016207 0.002300 -0.010294 -0.005679 -0.013635 0.051267 -0.018377 -0.003291 0.021668 1.206313 0.961016 0.043991 0.026590 1.519652 0.247000 1.138272 -0.000001 16 H 2.661086 -1.414925 10.260690 0.353385 0.513918 0.29736663E+01 0.23354906E+02 1.168805 1.090346 -1.213531 2.428316 0.999798 2.493681 6.759652 0.520178 1.499229 -0.665072 -0.005046 -0.009267 0.013096 0.016818 -0.000166 -0.007117 0.006856 -0.012020 0.051697 -0.016274 -0.004429 0.020702 1.210965 1.011622 0.163525 -0.052013 1.482190 -0.258452 1.139083 -0.000000 17 H -0.969215 4.111090 2.011543 0.105296 1.147313 0.84408406E+01 0.84329843E+02 1.828879 1.710957 -1.181862 2.308472 0.995444 3.731303 10.680033 0.471397 1.300541 -0.703183 -0.017650 -0.007213 0.032808 0.037947 0.002761 -0.005123 -0.003660 0.017424 0.032095 -0.014825 0.000767 0.014058 1.876325 1.895977 0.010582 -0.489256 1.409272 -0.007859 2.323727 0.000001 18 H -0.358091 3.844399 5.774403 0.103212 1.196987 0.86629360E+01 0.87401642E+02 1.909212 1.755629 -1.255983 2.284977 0.993999 3.773916 10.973226 0.455009 1.334234 -0.696389 -0.028092 0.011824 -0.045854 0.055060 -0.003040 0.004529 -0.009767 0.009536 0.030835 -0.013959 -0.002019 0.015978 1.970831 2.102681 -0.218865 0.547420 1.529079 -0.269149 2.280733 0.000000 19 H -0.093828 2.872710 10.252883 0.349712 0.520461 0.30902880E+01 0.24440457E+02 1.167373 1.103840 -1.184445 2.439609 0.999862 2.478099 6.682681 0.523782 1.478580 -0.669155 -0.010542 -0.002523 0.012198 0.016319 -0.002482 0.005524 -0.010289 0.013860 0.050693 -0.018424 -0.003041 0.021465 1.198253 1.508433 -0.043483 -0.244176 0.955611 0.026277 1.130716 -0.000001 20 H 1.415110 2.661083 10.260690 0.352811 0.516146 0.29898801E+01 0.23516539E+02 1.172442 1.093520 -1.218409 2.425439 0.999767 2.500702 6.785844 0.519225 1.499793 -0.664943 0.009298 -0.005132 0.013045 0.016821 -0.000040 -0.006858 -0.007298 0.012282 0.051422 -0.016480 -0.004196 0.020676 1.214844 1.487111 -0.164334 0.259897 1.014533 -0.052364 1.142888 -0.000000 21 H 0.969230 8.411247 2.011543 0.106107 1.143510 0.84067901E+01 0.83897847E+02 1.824294 1.707100 -1.172907 2.312580 0.995490 3.723839 10.649949 0.472135 1.299928 -0.703324 0.017624 0.006929 0.032719 0.037804 0.002783 0.004963 0.003687 0.017249 0.031954 -0.014735 0.000840 0.013895 1.871441 1.891022 0.010531 0.486892 1.406507 0.007787 2.316795 0.000001 22 H 0.358176 8.678007 5.774403 0.103221 1.197141 0.86642338E+01 0.87414287E+02 1.909030 1.755488 -1.255918 2.285036 0.994081 3.773745 10.971174 0.455153 1.333818 -0.696473 0.028257 -0.011347 -0.045777 0.054979 -0.003460 -0.004341 0.009903 0.009344 0.031007 -0.014081 -0.002021 0.016102 1.970642 2.102413 -0.218836 -0.547257 1.529026 0.269128 2.280486 0.000000 23 H 0.094017 -2.872521 10.252883 0.350370 0.520840 0.30958600E+01 0.24520400E+02 1.172959 1.108759 -1.212480 2.428463 0.999761 2.485491 6.729772 0.519321 1.489100 -0.667293 0.010700 0.002569 0.012051 0.016319 -0.002423 -0.005815 0.010301 0.013505 0.050896 -0.018280 -0.003377 0.021656 1.204179 1.516887 -0.043912 0.246183 0.959540 -0.026507 1.136110 -0.000001 24 H -1.414921 -2.660894 10.260690 0.353105 0.516244 0.29915432E+01 0.23542915E+02 1.174724 1.095448 -1.229835 2.420964 0.999731 2.504021 6.806232 0.517394 1.504248 -0.664167 -0.009277 0.005148 0.013334 0.017040 0.000026 0.006827 0.007044 0.012220 0.051505 -0.016335 -0.004263 0.020598 1.217333 1.490744 -0.164910 -0.260735 1.016258 0.052528 1.144997 -0.000000 25 H -2.149968 -5.291823 10.999730 0.105604 1.144134 0.84098969E+01 0.83915236E+02 1.822956 1.705866 -1.166228 2.314989 0.995595 3.722771 10.637180 0.473070 1.297569 -0.703823 -0.006957 0.017847 -0.033051 0.038200 -0.002648 0.003648 -0.004856 -0.017475 0.032165 -0.014840 0.000994 0.013846 1.870053 1.405571 -0.010496 0.007770 1.889650 -0.486511 2.314937 0.000001 26 H -2.416749 6.619355 7.236870 0.103876 1.193394 0.86310895E+01 0.86980472E+02 1.903619 1.751060 -1.247369 2.288781 0.994149 3.765823 10.935311 0.456228 1.332194 -0.696814 0.011560 0.028186 0.045744 0.054960 0.003352 0.009647 0.004485 -0.009346 0.031065 -0.013886 -0.002116 0.016002 1.964811 1.525336 0.217750 0.267765 2.095959 0.544543 2.273138 0.000000 27 H 9.133780 6.355093 2.758390 0.350582 0.519960 0.30871961E+01 0.24417147E+02 1.168098 1.104424 -1.195286 2.435471 0.999847 2.477958 6.688945 0.522680 1.481628 -0.668612 -0.002915 0.010440 -0.011980 0.016156 0.002706 0.010152 0.005636 -0.013647 0.050649 -0.018271 -0.003199 0.021470 1.199051 0.956048 0.043583 -0.026331 1.509848 -0.244465 1.131257 -0.000001 28 H 8.922156 4.846155 2.750583 0.352758 0.518768 0.30092036E+01 0.23712570E+02 1.177348 1.097717 -1.229991 2.419872 0.999731 2.509829 6.822483 0.517629 1.501621 -0.664575 -0.005147 -0.009149 -0.013233 0.016891 0.000059 0.007235 -0.007001 -0.012215 0.051673 -0.016469 -0.004326 0.020795 1.220127 1.018319 0.165501 0.052748 1.494377 0.261834 1.147686 -0.000000 29 H 2.150171 5.292025 10.999730 0.105195 1.144050 0.84096807E+01 0.83919433E+02 1.823650 1.706459 -1.172908 2.312623 0.995451 3.723459 10.642404 0.472693 1.298505 -0.703638 0.007191 -0.017937 -0.033010 0.038251 -0.002718 -0.003701 0.004777 -0.017362 0.032095 -0.014805 0.001021 0.013784 1.870795 1.406016 -0.010545 -0.007795 1.890367 0.486809 2.316003 0.000001 30 H 2.416860 5.903079 7.236870 0.103955 1.193424 0.86340056E+01 0.87059259E+02 1.907727 1.754485 -1.259938 2.284094 0.993998 3.769738 10.967081 0.454344 1.336960 -0.695856 -0.011739 -0.028084 0.045537 0.054773 0.003220 -0.009652 -0.004287 -0.009651 0.030905 -0.013989 -0.001837 0.015827 1.969206 1.528143 0.218513 -0.268710 2.100873 -0.546459 2.278603 0.000000 31 H 3.388549 6.167258 2.758390 0.349810 0.522004 0.31047773E+01 0.24610678E+02 1.175009 1.110603 -1.212251 2.427897 0.999745 2.489547 6.745202 0.518674 1.489769 -0.667165 0.002417 -0.010710 -0.011921 0.016207 0.002300 -0.010294 -0.005679 -0.013635 0.051267 -0.018377 -0.003291 0.021668 1.206313 0.961015 0.043991 0.026590 1.519651 0.246999 1.138271 -0.000001 32 H 3.600173 7.676195 2.750583 0.353385 0.513918 0.29736655E+01 0.23354898E+02 1.168804 1.090346 -1.213531 2.428316 0.999798 2.493681 6.759652 0.520178 1.499229 -0.665072 0.005046 0.009267 -0.013096 0.016818 -0.000166 -0.007117 0.006856 -0.012020 0.051697 -0.016274 -0.004429 0.020702 1.210965 1.011622 0.163525 -0.052013 1.482190 -0.258451 1.139083 -0.000000 33 H -5.291826 2.150180 10.999730 0.105296 1.147313 0.84408455E+01 0.84329898E+02 1.828878 1.710957 -1.181862 2.308472 0.995444 3.731304 10.680033 0.471397 1.300540 -0.703183 0.017650 0.007213 -0.032808 0.037947 0.002761 -0.005123 -0.003660 0.017424 0.032095 -0.014825 0.000767 0.014058 1.876325 1.895977 0.010582 -0.489255 1.409272 -0.007859 2.323727 0.000001 34 H 6.619350 2.416871 7.236870 0.103212 1.196988 0.86629366E+01 0.87401647E+02 1.909212 1.755629 -1.255983 2.284977 0.993999 3.773916 10.973225 0.455009 1.334233 -0.696389 0.028092 -0.011824 0.045854 0.055060 -0.003040 0.004529 -0.009767 0.009536 0.030835 -0.013959 -0.002019 0.015978 1.970831 2.102681 -0.218865 0.547420 1.529079 -0.269149 2.280733 0.000000 35 H 6.355087 3.388560 2.758390 0.349713 0.520461 0.30902858E+01 0.24440436E+02 1.167372 1.103840 -1.184445 2.439610 0.999862 2.478098 6.682678 0.523782 1.478580 -0.669155 0.010542 0.002523 -0.012198 0.016319 -0.002482 0.005524 -0.010289 0.013860 0.050693 -0.018424 -0.003041 0.021465 1.198253 1.508432 -0.043483 -0.244176 0.955610 0.026277 1.130715 -0.000001 36 H 4.846149 3.600187 2.750583 0.352811 0.516146 0.29898807E+01 0.23516543E+02 1.172442 1.093520 -1.218409 2.425439 0.999767 2.500702 6.785843 0.519225 1.499792 -0.664943 -0.009298 0.005132 -0.013045 0.016821 -0.000040 -0.006858 -0.007298 0.012282 0.051422 -0.016480 -0.004196 0.020676 1.214844 1.487111 -0.164334 0.259896 1.014532 -0.052364 1.142888 -0.000000 37 H 5.292029 -2.149977 10.999730 0.106107 1.143510 0.84067889E+01 0.83897837E+02 1.824294 1.707101 -1.172907 2.312579 0.995490 3.723839 10.649951 0.472135 1.299928 -0.703324 -0.017624 -0.006929 -0.032719 0.037804 0.002783 0.004963 0.003687 0.017249 0.031954 -0.014735 0.000840 0.013895 1.871442 1.891022 0.010531 0.486893 1.406507 0.007787 2.316796 0.000001 38 H 5.903083 -2.416737 7.236870 0.103221 1.197140 0.86642332E+01 0.87414281E+02 1.909030 1.755488 -1.255918 2.285036 0.994081 3.773745 10.971175 0.455153 1.333819 -0.696473 -0.028257 0.011347 0.045777 0.054979 -0.003460 -0.004341 0.009903 0.009344 0.031007 -0.014081 -0.002021 0.016102 1.970642 2.102414 -0.218836 -0.547257 1.529026 0.269128 2.280486 0.000000 39 H 6.167242 9.133791 2.758390 0.350370 0.520840 0.30958617E+01 0.24520414E+02 1.172959 1.108758 -1.212479 2.428463 0.999761 2.485491 6.729769 0.519322 1.489099 -0.667293 -0.010700 -0.002569 -0.012051 0.016319 -0.002423 -0.005815 0.010301 0.013505 0.050896 -0.018280 -0.003377 0.021656 1.204179 1.516886 -0.043912 0.246183 0.959540 -0.026507 1.136109 -0.000001 40 H 7.676180 8.922164 2.750583 0.353105 0.516244 0.29915438E+01 0.23542920E+02 1.174724 1.095448 -1.229835 2.420964 0.999731 2.504021 6.806231 0.517395 1.504247 -0.664167 0.009277 -0.005148 -0.013334 0.017040 0.000026 0.006827 0.007044 0.012220 0.051505 -0.016335 -0.004263 0.020598 1.217333 1.490744 -0.164910 -0.260735 1.016258 0.052528 1.144996 -0.000000 41 H 8.074361 10.411040 0.000000 0.113325 1.080576 0.77666137E+01 0.75280763E+02 1.709512 1.607428 -0.737081 2.526246 0.999706 3.358072 9.179568 0.506514 1.247563 -0.717279 -0.011086 -0.040254 -0.000088 0.041753 0.010095 -0.000047 0.000018 -0.031181 0.008197 -0.019940 0.002732 0.017207 1.749037 1.408284 0.065833 -0.000019 2.348099 -0.000018 1.490727 0.000001 42 H 8.521421 2.528252 0.000000 0.111944 1.319678 0.10344560E+02 0.10815166E+03 1.948518 1.847296 -1.640490 2.085878 0.991344 3.976133 11.437733 0.473579 1.237064 -0.715908 -0.000414 0.036362 -0.000177 0.036365 0.000635 0.000045 0.000132 -0.017619 -0.023812 -0.007939 -0.004863 0.012802 1.977526 1.576311 0.179645 0.000052 2.450601 0.000025 1.905668 -0.000000 43 H 4.447917 2.111260 0.000000 0.113325 1.080576 0.77666135E+01 0.75280763E+02 1.709513 1.607428 -0.737081 2.526246 0.999706 3.358072 9.179569 0.506514 1.247563 -0.717279 0.011086 0.040254 0.000088 0.041753 0.010095 -0.000047 0.000018 -0.031181 0.008197 -0.019940 0.002732 0.017207 1.749037 1.408284 0.065833 -0.000019 2.348100 -0.000018 1.490728 0.000001 44 H 4.000857 9.994048 0.000000 0.111944 1.319678 0.10344560E+02 0.10815166E+03 1.948518 1.847296 -1.640490 2.085878 0.991344 3.976133 11.437732 0.473579 1.237064 -0.715908 0.000414 -0.036362 0.000177 0.036365 0.000635 0.000045 0.000132 -0.017618 -0.023812 -0.007939 -0.004863 0.012802 1.977526 1.576310 0.179645 0.000052 2.450600 0.000025 1.905668 -0.000000 45 H 10.411032 4.447921 0.000000 0.112615 1.086825 0.78223884E+01 0.75964405E+02 1.716516 1.613476 -0.737098 2.525397 0.999712 3.369150 9.221414 0.505380 1.248007 -0.717147 -0.040431 0.011011 -0.000258 0.041904 -0.010102 -0.000122 -0.000034 0.031355 0.008156 -0.020010 0.002718 0.017292 1.756403 2.359955 -0.066386 0.000011 1.413149 -0.000016 1.496105 0.000001 46 H 2.528245 4.000875 0.000000 0.112441 1.323552 0.10384512E+02 0.10869598E+03 1.953747 1.851922 -1.649618 2.081857 0.991324 3.983629 11.473540 0.472485 1.238484 -0.715558 0.036108 0.000701 -0.000005 0.036115 -0.000582 0.000010 0.000097 0.017176 -0.024432 -0.008147 -0.004533 0.012680 1.982952 2.458013 -0.180357 -0.000048 1.579889 0.000032 1.910953 -0.000000 47 H 2.111246 8.074379 0.000000 0.112615 1.086825 0.78223884E+01 0.75964405E+02 1.716516 1.613476 -0.737098 2.525397 0.999712 3.369150 9.221414 0.505380 1.248007 -0.717147 0.040431 -0.011011 0.000258 0.041904 -0.010102 -0.000122 -0.000034 0.031355 0.008156 -0.020010 0.002718 0.017292 1.756403 2.359955 -0.066386 0.000011 1.413149 -0.000016 1.496105 0.000001 48 H 9.994033 8.521425 0.000000 0.112441 1.323551 0.10384507E+02 0.10869592E+03 1.953746 1.851922 -1.649618 2.081857 0.991324 3.983628 11.473538 0.472485 1.238485 -0.715558 -0.036108 -0.000701 0.000005 0.036115 -0.000582 0.000010 0.000097 0.017176 -0.024432 -0.008147 -0.004533 0.012680 1.982952 2.458013 -0.180357 -0.000048 1.579889 0.000032 1.910953 -0.000000 49 C 8.465084 0.875320 1.208747 -0.021862 36.978437 0.45216516E+03 0.10652554E+05 9.587782 7.052341 0.067453 2.023322 0.999296 27.500321 77.166803 0.630302 0.412478 -1.075018 0.002422 -0.035168 -0.024842 0.043125 -0.011016 0.007069 -0.010923 0.027381 0.072520 -0.030872 0.001240 0.029632 11.347221 4.934525 0.763237 0.167544 13.436212 2.827757 15.670925 0.000001 50 C 8.379935 -0.488359 1.191833 -0.087273 31.261273 0.42518691E+03 0.99828098E+04 8.701487 6.957728 -0.021865 1.970866 0.999533 29.250309 85.202535 0.611008 0.426959 -1.053110 0.009700 0.017812 -0.029989 0.036204 -0.004329 0.004099 -0.022094 0.033338 0.024235 -0.032760 0.009631 0.023129 9.481055 4.618578 0.350016 0.267479 12.048479 0.781325 11.776108 0.000004 51 C -3.140516 0.723867 8.511975 0.571067 22.522510 0.25311065E+03 0.52518741E+04 7.331104 5.606784 -0.001146 2.056776 0.999024 22.102113 61.740777 0.633802 0.465745 -1.024200 0.010504 -0.015349 0.039798 0.043929 0.001334 0.004526 0.003741 0.008973 0.076733 -0.017698 -0.008818 0.026516 8.190659 4.271323 0.817528 1.428622 8.612015 -0.228102 11.688639 0.000001 52 C 8.904667 0.166607 6.532960 0.158406 24.243033 0.30449811E+03 0.65867421E+04 7.359438 5.863327 0.297441 2.111021 0.999857 25.630477 72.019095 0.668783 0.423384 -1.053719 0.023772 -0.004387 0.053338 0.058560 -0.014402 -0.004427 0.012900 0.073181 0.006947 -0.043577 0.004123 0.039454 8.097580 4.427400 0.925682 1.501786 10.642791 0.553578 9.222548 0.000004 53 C 8.581551 1.865845 2.435710 0.557574 24.511867 0.28178069E+03 0.59782422E+04 7.723447 5.899961 0.120588 2.084349 0.999635 22.863187 63.620641 0.623197 0.463253 -1.030289 0.014178 0.038996 0.049725 0.064763 0.024371 -0.031347 -0.030536 0.138668 -0.128520 -0.076095 -0.027906 0.104001 8.942613 4.564341 -0.432784 0.519249 9.414716 2.820851 12.848781 0.000002 54 C 4.057216 11.647002 1.208747 -0.020671 36.961258 0.45192262E+03 0.10645332E+05 9.584777 7.050478 0.065060 2.022758 0.999265 27.491948 77.135966 0.630386 0.412481 -1.075024 -0.002866 0.036433 -0.025106 0.044338 -0.011408 -0.006979 0.011884 0.026800 0.073451 -0.031291 0.000987 0.030304 11.343297 4.933051 0.762408 -0.166698 13.431558 -2.825644 15.665283 0.000001 55 C 4.142387 0.488381 1.191833 -0.088240 31.272206 0.42538065E+03 0.99881183E+04 8.701539 6.957676 -0.025623 1.969676 0.999524 29.258695 85.219676 0.611249 0.426758 -1.053274 -0.009169 -0.016173 -0.029571 0.034929 -0.004788 -0.003841 0.023111 0.035024 0.026306 -0.034422 0.010318 0.024104 9.481130 4.618503 0.349689 -0.267446 12.048022 -0.780627 11.776865 0.000004 56 C 3.140673 -0.723710 8.511975 0.568381 22.545392 0.25342439E+03 0.52597035E+04 7.333325 5.608241 -0.001806 2.056508 0.998988 22.119453 61.785099 0.634099 0.465410 -1.024445 -0.010600 0.016430 0.039386 0.043972 0.001188 -0.004694 -0.003920 0.010217 0.075069 -0.018034 -0.008030 0.026064 8.193192 4.272133 0.817112 -1.428085 8.615782 0.233505 11.691661 0.000001 57 C 3.617753 -0.166486 6.532960 0.158529 24.235828 0.30439989E+03 0.65839534E+04 7.356843 5.860622 0.298851 2.111443 0.999854 25.625315 71.996207 0.669252 0.423130 -1.053898 -0.023672 0.004853 0.053904 0.059073 -0.014084 0.005239 -0.013259 0.071814 0.007701 -0.043087 0.004124 0.038963 8.094931 4.425715 0.926019 -1.501879 10.638165 -0.556189 9.220913 0.000004 58 C 3.940772 10.656500 2.435710 0.556796 24.514162 0.28183897E+03 0.59794834E+04 7.721726 5.899037 0.118595 2.083827 0.999611 22.867079 63.620917 0.623521 0.463012 -1.030476 -0.013840 -0.038431 0.048591 0.063479 0.025513 0.031978 0.030594 0.137869 -0.128728 -0.075941 -0.028491 0.104432 8.940209 4.563847 -0.433627 -0.518843 9.411465 -2.819382 12.845315 0.000002 59 C 0.875313 4.057236 1.208747 -0.022332 37.000479 0.45244938E+03 0.10661299E+05 9.593161 7.055773 0.063535 2.022059 0.999276 27.508474 77.205979 0.629964 0.412620 -1.074888 -0.034730 -0.002227 -0.024858 0.042767 0.011196 -0.010759 -0.006746 -0.026858 0.073266 -0.030859 0.001285 0.029574 11.353845 13.445530 -0.763355 2.826175 4.936618 -0.166972 15.679388 0.000001 60 C -0.488366 4.142388 1.191833 -0.086353 31.235538 0.42468265E+03 0.99678527E+04 8.695569 6.951862 -0.020731 1.971439 0.999535 29.234604 85.139013 0.611505 0.426746 -1.053259 0.017524 -0.009227 -0.029857 0.035828 0.003668 -0.022023 -0.004280 -0.031912 0.024372 -0.032113 0.009166 0.022947 9.475159 12.040508 -0.349792 0.777644 4.614831 -0.267787 11.770139 0.000004 61 C 0.723862 3.140671 8.511975 0.570250 22.531142 0.25321687E+03 0.52547139E+04 7.332955 5.607940 -0.002659 2.056411 0.998993 22.108964 61.766903 0.633730 0.465742 -1.024186 -0.015941 -0.010667 0.039392 0.043813 -0.001492 0.003202 -0.004209 -0.008939 0.075201 -0.017399 -0.008458 0.025857 8.192876 8.615655 -0.817541 -0.230278 4.272295 -1.428781 11.690678 0.000001 62 C 0.166600 3.617753 6.532960 0.161228 24.188992 0.30360535E+03 0.65627367E+04 7.348748 5.854092 0.300789 2.112627 0.999878 25.593745 71.894662 0.669406 0.423293 -1.053755 -0.004593 -0.023311 0.054049 0.059041 0.013920 0.013178 0.004822 -0.072662 0.009553 -0.043657 0.004834 0.038823 8.085969 10.624819 -0.925117 0.557292 4.421292 -1.500353 9.211796 0.000003 63 C 1.865838 3.940790 2.435710 0.557490 24.508981 0.28175787E+03 0.59775824E+04 7.721921 5.899129 0.118339 2.083585 0.999630 22.864196 63.620617 0.623341 0.463160 -1.030351 0.038363 -0.014687 0.049392 0.064242 -0.025556 -0.030307 0.032038 -0.138188 -0.126844 -0.075609 -0.028719 0.104328 8.940579 9.411485 0.433576 2.819731 4.563943 -0.519158 12.846309 0.000002 64 C 11.646988 8.465086 1.208747 -0.019899 36.949667 0.45169268E+03 0.10639002E+05 9.584898 7.050046 0.065674 2.023012 0.999301 27.484353 77.121770 0.630197 0.412641 -1.074875 0.036087 0.002313 -0.025605 0.044309 0.010526 0.011439 0.006991 -0.028069 0.073189 -0.031159 0.001237 0.029922 11.343832 13.433636 -0.762918 -2.823695 4.933056 0.167079 15.664804 0.000001 65 C 0.488366 8.379934 1.191833 -0.088971 31.305871 0.42594705E+03 0.10004631E+05 8.707188 6.961650 -0.022395 1.970300 0.999524 29.277799 85.285852 0.611168 0.426678 -1.053335 -0.015747 0.009835 -0.030565 0.035761 0.003849 0.021551 0.003984 -0.034842 0.023340 -0.032817 0.010383 0.022434 9.487695 12.058428 -0.350472 -0.782896 4.621098 0.267797 11.783559 0.000004 66 C -0.723705 -3.140514 8.511975 0.570647 22.522790 0.25308968E+03 0.52514465E+04 7.332092 5.607000 -0.003428 2.056282 0.999026 22.102635 61.746750 0.633700 0.465820 -1.024137 0.016188 0.010679 0.039651 0.044140 -0.001054 -0.003801 0.005023 -0.010397 0.075858 -0.018211 -0.008175 0.026386 8.192213 8.613009 -0.817002 0.231376 4.271611 1.428938 11.692019 0.000001 67 C -0.166502 8.904668 6.532960 0.159596 24.208753 0.30391166E+03 0.65707392E+04 7.351007 5.855792 0.299481 2.111875 0.999833 25.609270 71.935996 0.669552 0.423112 -1.053912 0.005169 0.022269 0.053216 0.057919 0.014948 -0.013176 -0.004819 -0.073279 0.006852 -0.043878 0.003976 0.039902 8.088533 10.627852 -0.925342 -0.556950 4.422737 1.501151 9.215008 0.000004 68 C 10.656485 8.581555 2.435710 0.556820 24.531588 0.28205566E+03 0.59855392E+04 7.727307 5.902703 0.121115 2.084327 0.999637 22.874920 63.661214 0.623074 0.463232 -1.030301 -0.038785 0.014626 0.048857 0.064071 -0.025649 0.030743 -0.031789 -0.138027 -0.127803 -0.076056 -0.028298 0.104354 8.947393 9.418741 0.433188 -2.822851 4.566432 0.519586 12.857005 0.000002 69 C -2.203825 5.385950 11.802526 -0.021862 36.978441 0.45216523E+03 0.10652556E+05 9.587783 7.052342 0.067452 2.023322 0.999296 27.500323 77.166814 0.630302 0.412478 -1.075018 -0.002422 0.035168 0.024842 0.043125 -0.011016 0.007069 -0.010923 0.027381 0.072520 -0.030872 0.001240 0.029632 11.347223 4.934526 0.763237 0.167544 13.436214 2.827758 15.670927 0.000001 70 C -2.118676 6.749629 11.819440 -0.087273 31.261274 0.42518694E+03 0.99828104E+04 8.701487 6.957728 -0.021865 1.970866 0.999533 29.250310 85.202538 0.611008 0.426959 -1.053110 -0.009700 -0.017812 0.029989 0.036204 -0.004329 0.004099 -0.022094 0.033338 0.024235 -0.032760 0.009631 0.023129 9.481055 4.618578 0.350016 0.267479 12.048479 0.781325 11.776108 0.000004 71 C 9.401775 5.537403 4.499298 0.571067 22.522509 0.25311064E+03 0.52518738E+04 7.331103 5.606784 -0.001146 2.056776 0.999024 22.102112 61.740772 0.633802 0.465745 -1.024200 -0.010504 0.015349 -0.039798 0.043929 0.001334 0.004526 0.003741 0.008973 0.076733 -0.017698 -0.008818 0.026516 8.190658 4.271323 0.817528 1.428621 8.612014 -0.228101 11.688638 0.000001 72 C -2.643408 6.094663 6.478313 0.158405 24.243034 0.30449811E+03 0.65867422E+04 7.359438 5.863327 0.297441 2.111021 0.999857 25.630477 72.019095 0.668783 0.423384 -1.053719 -0.023772 0.004387 -0.053338 0.058560 -0.014402 -0.004427 0.012900 0.073181 0.006947 -0.043577 0.004123 0.039454 8.097580 4.427400 0.925682 1.501786 10.642792 0.553578 9.222548 0.000004 73 C -2.320292 4.395425 10.575563 0.557575 24.511863 0.28178065E+03 0.59782412E+04 7.723447 5.899960 0.120589 2.084349 0.999635 22.863185 63.620637 0.623197 0.463253 -1.030289 -0.014178 -0.038996 -0.049725 0.064763 0.024371 -0.031347 -0.030536 0.138668 -0.128520 -0.076095 -0.027906 0.104001 8.942612 4.564341 -0.432784 0.519249 9.414715 2.820851 12.848780 0.000003 74 C 2.204043 -5.385732 11.802526 -0.020671 36.961265 0.45192270E+03 0.10645335E+05 9.584778 7.050479 0.065060 2.022758 0.999265 27.491951 77.135980 0.630386 0.412481 -1.075024 0.002866 -0.036433 0.025106 0.044338 -0.011408 -0.006979 0.011884 0.026800 0.073451 -0.031291 0.000986 0.030304 11.343299 4.933051 0.762408 -0.166698 13.431560 -2.825645 15.665286 0.000000 75 C 2.118872 5.772889 11.819440 -0.088240 31.272208 0.42538069E+03 0.99881193E+04 8.701539 6.957677 -0.025624 1.969676 0.999524 29.258697 85.219685 0.611249 0.426758 -1.053274 0.009169 0.016173 0.029571 0.034929 -0.004788 -0.003841 0.023111 0.035024 0.026306 -0.034422 0.010317 0.024104 9.481131 4.618503 0.349689 -0.267445 12.048023 -0.780627 11.776866 0.000004 76 C 3.120586 6.984980 4.499298 0.568381 22.545391 0.25342437E+03 0.52597030E+04 7.333324 5.608241 -0.001806 2.056508 0.998988 22.119452 61.785095 0.634099 0.465410 -1.024445 0.010600 -0.016430 -0.039386 0.043972 0.001188 -0.004694 -0.003920 0.010217 0.075069 -0.018034 -0.008030 0.026064 8.193191 4.272132 0.817112 -1.428085 8.615781 0.233505 11.691660 0.000001 77 C 2.643506 6.427756 6.478313 0.158529 24.235830 0.30439992E+03 0.65839542E+04 7.356844 5.860622 0.298851 2.111443 0.999854 25.625316 71.996213 0.669252 0.423130 -1.053898 0.023672 -0.004852 -0.053904 0.059073 -0.014084 0.005239 -0.013259 0.071813 0.007701 -0.043087 0.004124 0.038963 8.094932 4.425716 0.926019 -1.501880 10.638166 -0.556189 9.220914 0.000004 78 C 2.320487 -4.395230 10.575563 0.556796 24.514161 0.28183895E+03 0.59794829E+04 7.721726 5.899037 0.118595 2.083827 0.999611 22.867078 63.620917 0.623521 0.463012 -1.030476 0.013840 0.038431 -0.048591 0.063479 0.025513 0.031978 0.030594 0.137869 -0.128728 -0.075941 -0.028491 0.104432 8.940209 4.563847 -0.433627 -0.518843 9.411466 -2.819383 12.845316 0.000002 79 C 5.385946 2.204034 11.802526 -0.022332 37.000486 0.45244947E+03 0.10661302E+05 9.593163 7.055774 0.063534 2.022059 0.999276 27.508477 77.205994 0.629964 0.412620 -1.074887 0.034730 0.002227 0.024858 0.042767 0.011196 -0.010759 -0.006746 -0.026858 0.073266 -0.030859 0.001285 0.029574 11.353847 13.445533 -0.763355 2.826175 4.936618 -0.166972 15.679391 0.000001 80 C 6.749625 2.118882 11.819440 -0.086353 31.235541 0.42468270E+03 0.99678543E+04 8.695570 6.951863 -0.020731 1.971439 0.999535 29.234607 85.139024 0.611505 0.426746 -1.053259 -0.017524 0.009227 0.029857 0.035828 0.003668 -0.022023 -0.004280 -0.031912 0.024372 -0.032113 0.009166 0.022947 9.475160 12.040509 -0.349792 0.777644 4.614831 -0.267787 11.770139 0.000004 81 C 5.537397 3.120599 4.499298 0.570250 22.531141 0.25321686E+03 0.52547135E+04 7.332955 5.607940 -0.002659 2.056411 0.998993 22.108963 61.766899 0.633730 0.465742 -1.024186 0.015941 0.010667 -0.039392 0.043813 -0.001492 0.003202 -0.004209 -0.008939 0.075201 -0.017399 -0.008458 0.025857 8.192876 8.615656 -0.817543 -0.230278 4.272295 -1.428779 11.690676 0.000001 82 C 6.094659 2.643517 6.478313 0.161227 24.188994 0.30360537E+03 0.65627371E+04 7.348748 5.854092 0.300789 2.112627 0.999878 25.593746 71.894665 0.669406 0.423293 -1.053755 0.004593 0.023311 -0.054049 0.059041 0.013920 0.013178 0.004822 -0.072662 0.009552 -0.043657 0.004834 0.038823 8.085970 10.624820 -0.925117 0.557291 4.421292 -1.500353 9.211797 0.000004 83 C 4.395421 2.320480 10.575563 0.557490 24.508981 0.28175787E+03 0.59775825E+04 7.721921 5.899129 0.118340 2.083585 0.999630 22.864196 63.620617 0.623341 0.463160 -1.030351 -0.038363 0.014687 -0.049392 0.064242 -0.025556 -0.030307 0.032038 -0.138188 -0.126844 -0.075609 -0.028719 0.104328 8.940579 9.411485 0.433576 2.819731 4.563943 -0.519158 12.846309 0.000002 84 C -5.385729 -2.203816 11.802526 -0.019899 36.949672 0.45169273E+03 0.10639004E+05 9.584899 7.050047 0.065674 2.023012 0.999301 27.484355 77.121781 0.630197 0.412641 -1.074875 -0.036087 -0.002313 0.025605 0.044309 0.010526 0.011439 0.006991 -0.028069 0.073189 -0.031159 0.001237 0.029922 11.343834 13.433638 -0.762918 -2.823696 4.933057 0.167079 15.664806 0.000000 85 C 5.772893 -2.118664 11.819440 -0.088971 31.305876 0.42594716E+03 0.10004635E+05 8.707189 6.961651 -0.022395 1.970300 0.999524 29.277803 85.285868 0.611168 0.426678 -1.053335 0.015747 -0.009835 0.030565 0.035761 0.003849 0.021551 0.003984 -0.034842 0.023340 -0.032816 0.010383 0.022434 9.487696 12.058430 -0.350472 -0.782897 4.621099 0.267797 11.783561 0.000004 86 C 6.984964 9.401784 4.499298 0.570647 22.522788 0.25308966E+03 0.52514460E+04 7.332092 5.607000 -0.003428 2.056282 0.999026 22.102634 61.746748 0.633700 0.465820 -1.024137 -0.016188 -0.010679 -0.039651 0.044140 -0.001054 -0.003801 0.005023 -0.010397 0.075858 -0.018211 -0.008175 0.026386 8.192213 8.613008 -0.817002 0.231375 4.271611 1.428938 11.692019 0.000001 87 C 6.427761 -2.643398 6.478313 0.159596 24.208756 0.30391170E+03 0.65707402E+04 7.351007 5.855792 0.299481 2.111875 0.999833 25.609272 71.936001 0.669552 0.423112 -1.053912 -0.005169 -0.022269 -0.053216 0.057919 0.014948 -0.013176 -0.004819 -0.073279 0.006852 -0.043878 0.003976 0.039902 8.088533 10.627853 -0.925342 -0.556950 4.422737 1.501151 9.215009 0.000004 88 C -4.395226 -2.320285 10.575563 0.556821 24.531588 0.28205565E+03 0.59855391E+04 7.727307 5.902703 0.121115 2.084327 0.999637 22.874920 63.661215 0.623074 0.463232 -1.030301 0.038785 -0.014626 -0.048857 0.064071 -0.025649 0.030743 -0.031789 -0.138027 -0.127803 -0.076056 -0.028298 0.104354 8.947393 9.418741 0.433188 -2.822852 4.566432 0.519586 12.857005 0.000002 89 C 8.250924 11.345204 0.000000 -0.078284 30.477826 0.41989880E+03 0.97961901E+04 8.503253 6.874512 0.225089 2.057894 0.999643 28.548485 82.025129 0.622047 0.422056 -1.059569 0.000593 0.030572 -0.000413 0.030580 0.003873 0.000112 -0.000743 -0.040209 -0.053000 -0.017683 -0.011636 0.029319 9.264707 4.734376 0.427178 -0.000031 10.785409 0.000139 12.274338 0.000001 90 C 8.488864 1.577810 0.000000 -0.157997 36.577219 0.49969752E+03 0.12248583E+05 9.752610 7.601351 -0.259139 1.867520 0.999472 31.725700 95.262225 0.576264 0.433616 -1.046213 -0.003641 -0.024719 0.000712 0.024996 -0.009980 -0.000216 -0.000277 0.045996 -0.195083 -0.065029 0.007445 0.057584 11.085084 5.264429 0.831604 0.000543 10.191356 0.000176 17.799468 0.000003 91 C 4.271354 1.177096 0.000000 -0.078284 30.477825 0.41989880E+03 0.97961899E+04 8.503253 6.874511 0.225089 2.057894 0.999643 28.548485 82.025126 0.622047 0.422056 -1.059569 -0.000593 -0.030572 0.000413 0.030580 0.003873 0.000112 -0.000743 -0.040210 -0.053000 -0.017683 -0.011636 0.029319 9.264707 4.734375 0.427178 -0.000031 10.785409 0.000139 12.274337 0.000001 92 C 4.033414 10.944490 0.000000 -0.157997 36.577215 0.49969746E+03 0.12248581E+05 9.752608 7.601350 -0.259138 1.867520 0.999472 31.725698 95.262213 0.576264 0.433616 -1.046213 0.003641 0.024719 -0.000712 0.024996 -0.009980 -0.000216 -0.000277 0.045996 -0.195083 -0.065029 0.007445 0.057584 11.085083 5.264429 0.831604 0.000543 10.191355 0.000175 17.799465 0.000003 93 C 11.345196 4.271357 0.000000 -0.078304 30.422371 0.41881698E+03 0.97637662E+04 8.489032 6.861890 0.223544 2.057920 0.999629 28.518415 81.884339 0.623187 0.421594 -1.059955 0.029657 -0.000537 0.000311 0.029663 -0.004505 -0.000150 -0.000072 0.040980 -0.057580 -0.019195 -0.011381 0.030576 9.249642 10.772926 -0.428311 0.000123 4.725919 -0.000213 12.250082 0.000001 94 C 1.577803 4.033433 0.000000 -0.158994 36.584203 0.49974868E+03 0.12250166E+05 9.751997 7.599793 -0.257697 1.867971 0.999437 31.735859 95.294398 0.576544 0.433394 -1.046345 -0.025441 0.003501 0.000929 0.025697 0.009485 -0.000842 -0.000219 -0.046080 -0.194762 -0.064930 0.007553 0.057378 11.084846 10.194346 -0.831655 0.000023 5.263597 0.000265 17.796594 0.000003 95 C 1.177082 8.250943 0.000000 -0.078304 30.422371 0.41881698E+03 0.97637660E+04 8.489031 6.861890 0.223544 2.057920 0.999629 28.518415 81.884335 0.623187 0.421594 -1.059956 -0.029657 0.000537 -0.000311 0.029663 -0.004505 -0.000150 -0.000072 0.040980 -0.057580 -0.019195 -0.011381 0.030576 9.249642 10.772925 -0.428311 0.000123 4.725919 -0.000213 12.250081 0.000001 96 C 10.944475 8.488867 0.000000 -0.158994 36.584203 0.49974867E+03 0.12250166E+05 9.751997 7.599792 -0.257697 1.867971 0.999437 31.735858 95.294395 0.576544 0.433394 -1.046345 0.025441 -0.003501 -0.000929 0.025697 0.009485 -0.000842 -0.000219 -0.046080 -0.194762 -0.064930 0.007553 0.057378 11.084846 10.194346 -0.831655 0.000023 5.263596 0.000265 17.796594 0.000003 97 N 9.084986 1.453899 6.481436 -0.204399 35.034527 0.49167050E+03 0.11697425E+05 8.871546 7.112333 0.203058 2.085065 0.999078 27.662920 75.219041 0.667281 0.385817 -1.105364 0.024729 -0.039008 0.160934 0.167430 0.007077 0.040332 0.069061 -0.036669 0.107154 -0.068476 -0.030743 0.099218 9.989531 6.039316 0.396858 2.084601 12.839862 -2.174587 11.089414 -0.000001 98 N -3.122993 1.857129 7.793753 -0.354144 39.642705 0.56899671E+03 0.13996650E+05 9.503358 7.555046 0.297814 2.102449 0.998917 29.062746 79.537320 0.661906 0.376180 -1.115867 -0.014394 -0.075807 -0.114715 0.138252 0.017898 0.042169 0.002318 -0.007627 0.318988 -0.077414 -0.039416 0.116830 10.830385 7.009521 3.062356 1.645852 15.140064 -0.512256 10.341571 -0.000000 99 N -3.452326 -0.350553 7.771894 -0.424713 39.019519 0.57429143E+03 0.14175624E+05 9.438533 7.620788 0.118152 2.044887 0.998557 29.427144 80.971155 0.654331 0.379226 -1.112364 0.004990 0.056766 -0.049736 0.075637 0.000179 0.010968 0.002371 0.026042 0.209410 -0.047971 -0.023174 0.071145 10.644544 5.447058 1.063546 1.286333 16.050369 -0.471357 10.436206 -0.000000 100 N -2.858752 0.676295 9.827154 -0.730435 34.403327 0.50255912E+03 0.12092074E+05 8.760870 7.196634 -0.003949 2.001818 0.997101 30.887294 86.077083 0.658703 0.386459 -1.098514 -0.006248 0.000709 -0.037681 0.038202 0.017740 0.052454 -0.004318 -0.119614 0.340192 -0.130403 0.005602 0.124801 9.448130 5.498418 0.990075 0.881244 10.060526 -0.006406 12.785447 0.000001 101 N 3.437434 -1.453779 6.481436 -0.204236 35.005918 0.49118433E+03 0.11682600E+05 8.866400 7.108403 0.194639 2.082742 0.999074 27.648298 75.161054 0.667544 0.385772 -1.105431 -0.024359 0.040186 0.160758 0.167485 0.006733 -0.040066 -0.068173 -0.037242 0.106693 -0.068001 -0.030229 0.098230 9.983788 6.035744 0.397223 -2.082964 12.833738 2.171764 11.081881 -0.000001 102 N 3.123137 -1.856985 7.793753 -0.352466 39.644708 0.56891935E+03 0.13995016E+05 9.506735 7.556461 0.300073 2.103058 0.998914 29.058550 79.540419 0.661555 0.376372 -1.115665 0.013791 0.076140 -0.114332 0.138055 0.018136 -0.042026 -0.001756 -0.008712 0.321177 -0.078245 -0.039118 0.117363 10.835409 7.011715 3.064218 -1.646368 15.149680 0.513306 10.344832 -0.000000 103 N 3.452469 0.350696 7.771894 -0.425201 39.022631 0.57440764E+03 0.14179121E+05 9.438480 7.621483 0.116068 2.044269 0.998526 29.430862 80.981514 0.654315 0.379219 -1.112376 -0.005611 -0.058021 -0.049163 0.076255 -0.000313 -0.010230 -0.002435 0.025748 0.208185 -0.047633 -0.022943 0.070576 10.643773 5.446810 1.063476 -1.286507 16.047217 0.471259 10.437291 -0.000000 104 N 2.858933 -0.676114 9.827154 -0.728951 34.414435 0.50285968E+03 0.12101651E+05 8.764879 7.200349 -0.003279 2.001950 0.997071 30.885760 86.093625 0.658289 0.386626 -1.098346 0.006130 0.000469 -0.038894 0.039377 0.017714 -0.053285 0.005829 -0.120011 0.343183 -0.131438 0.005342 0.126096 9.452205 5.500392 0.988748 -0.879258 10.064199 0.019607 12.792024 0.000001 105 N 1.453893 3.437431 6.481436 -0.206353 35.127211 0.49320908E+03 0.11743802E+05 8.888118 7.124220 0.196220 2.082408 0.999055 27.706069 75.380385 0.666582 0.385900 -1.105248 -0.038478 -0.025319 0.160320 0.166806 -0.006476 0.068634 -0.040184 0.036019 0.106926 -0.068463 -0.030027 0.098490 10.009282 12.866551 -0.397495 -2.180549 6.049673 -2.089745 11.111622 -0.000001 106 N 1.857123 3.123134 7.793753 -0.352992 39.617649 0.56849554E+03 0.13981324E+05 9.499741 7.551768 0.299987 2.103101 0.998954 29.051211 79.498765 0.662039 0.376185 -1.115857 -0.075530 0.014651 -0.115195 0.138526 -0.018713 0.002214 -0.042226 0.008744 0.320529 -0.078627 -0.038674 0.117301 10.826640 15.135247 -3.060687 -0.512395 7.006544 -1.645367 10.338130 -0.000000 107 N -0.350559 3.452470 7.771894 -0.426451 39.064334 0.57508455E+03 0.14200127E+05 9.445480 7.625803 0.114824 2.043893 0.998545 29.447575 81.041941 0.654146 0.379202 -1.112380 0.056815 -0.005651 -0.048969 0.075219 -0.000044 0.002703 -0.009821 -0.026513 0.207693 -0.047936 -0.022409 0.070345 10.652937 16.064415 -1.063974 -0.473778 5.450292 -1.287264 10.444104 -0.000000 108 N 0.676290 2.858932 9.827154 -0.728776 34.398954 0.50252159E+03 0.12091412E+05 8.764087 7.200402 -0.005058 2.001596 0.997154 30.876019 86.057389 0.657951 0.386892 -1.098164 0.000039 0.005947 -0.038119 0.038580 -0.017734 -0.004841 -0.052850 0.120354 0.341558 -0.131131 0.005751 0.125379 9.451181 10.060190 -0.989569 -0.009417 5.501151 -0.881445 12.792201 0.000001 109 N -1.453795 9.084988 6.481436 -0.205257 35.091510 0.49259411E+03 0.11725518E+05 8.883131 7.120450 0.199134 2.083493 0.999069 27.687157 75.317606 0.666663 0.385973 -1.105194 0.039767 0.025474 0.160474 0.167278 -0.006062 -0.068212 0.040312 0.036209 0.107818 -0.068574 -0.029623 0.098196 10.003610 12.858781 -0.397266 2.178969 6.046651 2.088516 11.105399 -0.000001 110 N -1.856980 -3.122990 7.793753 -0.352992 39.617464 0.56850033E+03 0.13981112E+05 9.498757 7.550958 0.301705 2.103656 0.998921 29.052140 79.493704 0.662202 0.376101 -1.115948 0.075507 -0.014224 -0.115146 0.138427 -0.018165 -0.001566 0.042369 0.007856 0.321838 -0.078326 -0.039407 0.117734 10.825489 15.132588 -3.059716 0.513833 7.005560 1.645032 10.338319 -0.000000 111 N 0.350702 -3.452326 7.771894 -0.425564 39.049140 0.57483175E+03 0.14192403E+05 9.443353 7.624560 0.116077 2.044384 0.998569 29.439690 81.017471 0.654140 0.379245 -1.112342 -0.057207 0.005161 -0.049666 0.075934 -0.000705 -0.002260 0.010073 -0.025488 0.208958 -0.047624 -0.023167 0.070791 10.650007 16.057081 -1.063422 0.472583 5.449397 1.287589 10.443542 -0.000000 112 N -0.676109 -2.858750 9.827154 -0.730296 34.441547 0.50333618E+03 0.12116073E+05 8.768326 7.202088 -0.007190 2.000766 0.997128 30.903626 86.155918 0.658434 0.386447 -1.098466 -0.000464 -0.006109 -0.037979 0.038470 -0.017552 0.005103 0.053020 0.120233 0.340031 -0.130892 0.005908 0.124984 9.456659 10.070423 -0.990656 0.012225 5.502399 0.881345 12.797155 0.000001 113 N -2.823727 4.807371 6.529837 -0.204399 35.034527 0.49167049E+03 0.11697424E+05 8.871545 7.112333 0.203058 2.085065 0.999078 27.662920 75.219039 0.667281 0.385817 -1.105364 -0.024729 0.039008 -0.160934 0.167430 0.007077 0.040332 0.069061 -0.036669 0.107154 -0.068476 -0.030743 0.099218 9.989530 6.039316 0.396858 2.084601 12.839861 -2.174586 11.089414 -0.000001 114 N 9.384252 4.404141 5.217520 -0.354144 39.642702 0.56899667E+03 0.13996649E+05 9.503358 7.555046 0.297814 2.102449 0.998917 29.062745 79.537316 0.661906 0.376180 -1.115867 0.014394 0.075807 0.114715 0.138252 0.017898 0.042169 0.002318 -0.007627 0.318988 -0.077414 -0.039416 0.116830 10.830385 7.009521 3.062356 1.645852 15.140063 -0.512256 10.341571 -0.000000 115 N 9.713585 6.611823 5.239379 -0.424713 39.019513 0.57429133E+03 0.14175621E+05 9.438532 7.620787 0.118153 2.044887 0.998557 29.427141 80.971146 0.654331 0.379226 -1.112364 -0.004990 -0.056766 0.049736 0.075637 0.000179 0.010968 0.002371 0.026042 0.209410 -0.047971 -0.023174 0.071145 10.644543 5.447058 1.063546 1.286332 16.050368 -0.471357 10.436205 -0.000000 116 N 9.120011 5.584975 3.184119 -0.730435 34.403325 0.50255909E+03 0.12092073E+05 8.760870 7.196634 -0.003949 2.001818 0.997101 30.887293 86.077077 0.658703 0.386459 -1.098514 0.006248 -0.000709 0.037681 0.038202 0.017740 0.052454 -0.004318 -0.119614 0.340192 -0.130403 0.005602 0.124801 9.448130 5.498418 0.990075 0.881244 10.060525 -0.006405 12.785447 0.000001 117 N 2.823825 7.715049 6.529837 -0.204236 35.005917 0.49118432E+03 0.11682599E+05 8.866399 7.108403 0.194639 2.082742 0.999074 27.648298 75.161053 0.667545 0.385772 -1.105431 0.024359 -0.040186 -0.160758 0.167485 0.006733 -0.040066 -0.068173 -0.037242 0.106693 -0.068001 -0.030229 0.098230 9.983788 6.035744 0.397223 -2.082964 12.833738 2.171764 11.081881 -0.000001 118 N 3.138122 8.118255 5.217520 -0.352466 39.644706 0.56891932E+03 0.13995014E+05 9.506734 7.556461 0.300073 2.103058 0.998914 29.058549 79.540415 0.661555 0.376372 -1.115665 -0.013791 -0.076140 0.114332 0.138055 0.018136 -0.042026 -0.001756 -0.008712 0.321177 -0.078245 -0.039118 0.117363 10.835409 7.011715 3.064218 -1.646368 15.149680 0.513306 10.344831 -0.000000 119 N 2.808790 5.910574 5.239379 -0.425201 39.022631 0.57440763E+03 0.14179120E+05 9.438479 7.621483 0.116068 2.044269 0.998526 29.430862 80.981511 0.654315 0.379219 -1.112376 0.005611 0.058021 0.049163 0.076255 -0.000313 -0.010230 -0.002435 0.025748 0.208185 -0.047633 -0.022943 0.070576 10.643772 5.446810 1.063475 -1.286507 16.047216 0.471259 10.437291 -0.000000 120 N 3.402326 6.937384 3.184119 -0.728951 34.414437 0.50285973E+03 0.12101653E+05 8.764879 7.200349 -0.003279 2.001950 0.997071 30.885760 86.093625 0.658289 0.386626 -1.098346 -0.006130 -0.000469 0.038894 0.039377 0.017714 -0.053285 0.005829 -0.120011 0.343183 -0.131438 0.005342 0.126095 9.452205 5.500393 0.988748 -0.879258 10.064199 0.019607 12.792024 0.000001 121 N 4.807366 2.823839 6.529837 -0.206353 35.127215 0.49320916E+03 0.11743804E+05 8.888119 7.124221 0.196220 2.082408 0.999055 27.706069 75.380386 0.666582 0.385900 -1.105248 0.038478 0.025319 -0.160320 0.166806 -0.006476 0.068634 -0.040184 0.036019 0.106926 -0.068463 -0.030027 0.098490 10.009283 12.866552 -0.397495 -2.180548 6.049675 -2.089747 11.111622 -0.000001 122 N 4.404136 3.138137 5.217520 -0.352992 39.617656 0.56849556E+03 0.13981324E+05 9.499742 7.551768 0.299987 2.103101 0.998954 29.051210 79.498759 0.662039 0.376185 -1.115857 0.075530 -0.014651 0.115195 0.138526 -0.018713 0.002214 -0.042226 0.008744 0.320529 -0.078627 -0.038674 0.117301 10.826642 15.135252 -3.060692 -0.512395 7.006547 -1.645367 10.338128 -0.000000 123 N 6.611818 2.808800 5.239379 -0.426451 39.064333 0.57508451E+03 0.14200126E+05 9.445480 7.625803 0.114825 2.043893 0.998545 29.447574 81.041936 0.654146 0.379202 -1.112380 -0.056815 0.005651 0.048969 0.075219 -0.000044 0.002703 -0.009821 -0.026513 0.207693 -0.047936 -0.022409 0.070345 10.652937 16.064414 -1.063975 -0.473778 5.450292 -1.287264 10.444104 -0.000000 124 N 5.584969 3.402338 3.184119 -0.728776 34.398951 0.50252155E+03 0.12091411E+05 8.764087 7.200402 -0.005058 2.001597 0.997154 30.876017 86.057382 0.657951 0.386892 -1.098164 -0.000039 -0.005947 0.038119 0.038580 -0.017734 -0.004841 -0.052850 0.120354 0.341557 -0.131131 0.005751 0.125379 9.451180 10.060189 -0.989569 -0.009417 5.501151 -0.881444 12.792201 0.000001 125 N 7.715054 -2.823718 6.529837 -0.205257 35.091510 0.49259411E+03 0.11725518E+05 8.883131 7.120450 0.199134 2.083493 0.999069 27.687157 75.317605 0.666663 0.385973 -1.105194 -0.039767 -0.025474 -0.160474 0.167278 -0.006062 -0.068212 0.040312 0.036209 0.107818 -0.068574 -0.029623 0.098196 10.003610 12.858781 -0.397266 2.178969 6.046650 2.088516 11.105399 -0.000001 126 N 8.118239 9.384260 5.217520 -0.352992 39.617465 0.56850033E+03 0.13981112E+05 9.498757 7.550958 0.301705 2.103656 0.998921 29.052140 79.493705 0.662202 0.376101 -1.115948 -0.075507 0.014224 0.115146 0.138427 -0.018165 -0.001566 0.042369 0.007856 0.321838 -0.078326 -0.039407 0.117734 10.825489 15.132588 -3.059716 0.513833 7.005560 1.645032 10.338319 -0.000000 127 N 5.910557 9.713596 5.239379 -0.425564 39.049140 0.57483176E+03 0.14192404E+05 9.443353 7.624561 0.116077 2.044384 0.998569 29.439690 81.017473 0.654140 0.379245 -1.112342 0.057207 -0.005161 0.049666 0.075934 -0.000705 -0.002260 0.010073 -0.025488 0.208958 -0.047624 -0.023167 0.070791 10.650007 16.057082 -1.063422 0.472583 5.449397 1.287589 10.443542 -0.000000 128 N 6.937368 9.120020 3.184119 -0.730296 34.441550 0.50333621E+03 0.12116073E+05 8.768326 7.202088 -0.007190 2.000766 0.997128 30.903628 86.155923 0.658434 0.386447 -1.098466 0.000464 0.006109 0.037979 0.038470 -0.017552 0.005103 0.053020 0.120233 0.340031 -0.130892 0.005908 0.124984 9.456659 10.070423 -0.990655 0.012225 5.502399 0.881345 12.797156 0.000001 129 O 8.284770 3.093030 2.362847 -0.554026 31.282959 0.48826766E+03 0.11396610E+05 7.749585 6.755136 0.764914 2.317840 0.997617 26.539122 67.534215 0.748767 0.350462 -1.152085 0.001272 -0.016586 -0.003553 0.017010 -0.007868 -0.025423 0.002625 -0.015812 -0.253869 -0.089833 0.035120 0.054713 8.306255 6.273030 -0.191129 -0.587488 11.521071 1.887474 7.124663 0.000001 130 O 8.855801 1.277307 3.531259 -0.518599 30.359082 0.45886054E+03 0.10611485E+05 7.662474 6.569947 0.429170 2.198968 0.998004 26.720682 69.082022 0.750821 0.352756 -1.143022 -0.011921 0.023027 -0.007055 0.026872 0.009912 0.001904 -0.012445 0.041946 0.165280 -0.052214 -0.004361 0.056576 8.324867 4.963978 -0.449765 0.879649 6.630315 -0.009932 13.380309 0.000001 131 O 4.237552 9.429314 2.362847 -0.553573 31.291811 0.48852000E+03 0.11404376E+05 7.752439 6.758309 0.764448 2.317843 0.997676 26.539224 67.547829 0.748328 0.350611 -1.151923 -0.000883 0.017175 -0.003236 0.017500 -0.007414 0.025270 -0.002368 -0.016923 -0.253715 -0.089745 0.035154 0.054591 8.308799 6.277809 -0.193589 0.589219 11.520679 -1.886975 7.127910 0.000001 132 O 3.666564 -1.277242 3.531259 -0.517763 30.359747 0.45887199E+03 0.10611977E+05 7.663204 6.570571 0.425387 2.197812 0.998023 26.719522 69.083191 0.750681 0.352814 -1.142957 0.011435 -0.024151 -0.006890 0.027595 0.010114 -0.001439 0.012278 0.040913 0.164750 -0.051694 -0.004669 0.056363 8.325631 4.964434 -0.450076 -0.880052 6.631119 0.010041 13.381340 0.000001 133 O 3.093022 4.237568 2.362847 -0.553665 31.311224 0.48885794E+03 0.11414340E+05 7.756019 6.760862 0.760417 2.316586 0.997716 26.544711 67.569897 0.748144 0.350633 -1.151894 -0.017382 -0.000431 -0.003226 0.017684 0.007143 0.002063 0.025428 0.017711 -0.253482 -0.089747 0.035190 0.054558 8.313115 11.526913 0.193266 1.889614 6.280278 0.589300 7.132153 0.000001 134 O 1.277301 3.666562 3.531259 -0.518945 30.360416 0.45887709E+03 0.10611848E+05 7.662348 6.569827 0.425370 2.198022 0.998051 26.721830 69.082471 0.750877 0.352730 -1.143055 0.022506 0.011042 -0.006831 0.025983 -0.010576 -0.012250 -0.001475 -0.042039 0.165297 -0.052478 -0.004050 0.056528 8.324786 6.629707 0.449920 -0.009906 4.963815 -0.880390 13.380836 0.000001 135 O 9.429299 8.284775 2.362847 -0.553692 31.285185 0.48834225E+03 0.11398933E+05 7.750634 6.756163 0.768168 2.318945 0.997645 26.537653 67.535040 0.748616 0.350515 -1.152027 0.017196 0.000517 -0.003064 0.017475 0.007699 -0.001948 -0.025126 0.016609 -0.253186 -0.089512 0.034960 0.054552 8.307396 11.521673 0.191766 -1.888325 6.274123 -0.587685 7.126393 0.000001 136 O -1.277258 8.855803 3.531259 -0.517858 30.323551 0.45818951E+03 0.10591802E+05 7.655809 6.564549 0.422364 2.197231 0.997975 26.705323 69.022593 0.751252 0.352692 -1.143104 -0.023479 -0.011661 -0.006809 0.027086 -0.010089 0.012517 0.001697 -0.040952 0.167040 -0.052134 -0.005035 0.057169 8.317426 6.624220 0.449414 0.011286 4.960248 0.879333 13.367809 0.000001 137 O -2.023511 3.168240 10.648426 -0.554026 31.282959 0.48826766E+03 0.11396610E+05 7.749585 6.755136 0.764914 2.317840 0.997617 26.539122 67.534214 0.748767 0.350462 -1.152085 -0.001272 0.016586 0.003553 0.017010 -0.007868 -0.025423 0.002625 -0.015812 -0.253869 -0.089833 0.035120 0.054713 8.306255 6.273030 -0.191129 -0.587488 11.521071 1.887474 7.124663 0.000001 138 O -2.594542 4.983963 9.480014 -0.518598 30.359083 0.45886056E+03 0.10611485E+05 7.662474 6.569947 0.429170 2.198967 0.998004 26.720682 69.082023 0.750821 0.352756 -1.143022 0.011921 -0.023027 0.007055 0.026872 0.009912 0.001904 -0.012445 0.041946 0.165281 -0.052214 -0.004361 0.056576 8.324867 4.963978 -0.449765 0.879649 6.630315 -0.009932 13.380309 0.000001 139 O 2.023707 -3.168044 10.648426 -0.553573 31.291810 0.48851999E+03 0.11404376E+05 7.752439 6.758308 0.764448 2.317843 0.997676 26.539224 67.547827 0.748328 0.350610 -1.151923 0.000883 -0.017175 0.003236 0.017500 -0.007414 0.025270 -0.002368 -0.016923 -0.253715 -0.089745 0.035154 0.054591 8.308799 6.277809 -0.193589 0.589219 11.520679 -1.886975 7.127909 0.000001 140 O 2.594695 7.538512 9.480014 -0.517763 30.359748 0.45887200E+03 0.10611977E+05 7.663205 6.570571 0.425387 2.197812 0.998023 26.719521 69.083190 0.750681 0.352814 -1.142957 -0.011435 0.024151 0.006890 0.027595 0.010114 -0.001439 0.012278 0.040913 0.164750 -0.051694 -0.004669 0.056363 8.325631 4.964434 -0.450076 -0.880052 6.631119 0.010041 13.381340 0.000001 141 O 3.168237 2.023702 10.648426 -0.553665 31.311222 0.48885789E+03 0.11414339E+05 7.756019 6.760862 0.760417 2.316586 0.997716 26.544709 67.569892 0.748144 0.350633 -1.151894 0.017382 0.000431 0.003226 0.017684 0.007143 0.002063 0.025428 0.017711 -0.253482 -0.089747 0.035190 0.054558 8.313115 11.526913 0.193265 1.889614 6.280278 0.589300 7.132153 0.000001 142 O 4.983958 2.594708 9.480014 -0.518945 30.360415 0.45887708E+03 0.10611847E+05 7.662348 6.569827 0.425370 2.198022 0.998051 26.721830 69.082470 0.750877 0.352730 -1.143055 -0.022506 -0.011042 0.006831 0.025983 -0.010576 -0.012250 -0.001475 -0.042039 0.165297 -0.052478 -0.004050 0.056528 8.324785 6.629706 0.449920 -0.009906 4.963815 -0.880390 13.380835 0.000001 143 O -3.168040 -2.023505 10.648426 -0.553692 31.285188 0.48834231E+03 0.11398935E+05 7.750635 6.756163 0.768168 2.318945 0.997645 26.537654 67.535044 0.748616 0.350515 -1.152027 -0.017196 -0.000517 0.003064 0.017475 0.007699 -0.001948 -0.025126 0.016609 -0.253186 -0.089512 0.034960 0.054552 8.307397 11.521674 0.191766 -1.888325 6.274124 -0.587685 7.126393 0.000001 144 O 7.538517 -2.594533 9.480014 -0.517858 30.323555 0.45818958E+03 0.10591804E+05 7.655809 6.564549 0.422364 2.197231 0.997975 26.705324 69.022598 0.751252 0.352692 -1.143104 0.023479 0.011661 0.006809 0.027086 -0.010089 0.012517 0.001697 -0.040952 0.167040 -0.052134 -0.005035 0.057169 8.317427 6.624221 0.449414 0.011286 4.960248 0.879333 13.367810 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000122 The total net atomic charge of the unit cell is -0.000009 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= 48498 The rms potential error without charges in kcal/mol is= 5.67758 The rms potential error with partial charges in kcal/mol is= 1.61165 The RRMSE value at monopole order= 0.28386 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.59635 The RRMSE value at monopole order with cloud penetration is= 0.28117 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.04667 The RRMSE value at dipole order= 0.18435 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.05866 The RRMSE value at dipole order with cloud penetration= 0.18646 ****************************************************** 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.