168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.126700 0.000000 0.000000 }, { -0.819996 15.339098 0.000000 }, { 0.000000 0.000000 17.610000 }] V 0.091730 10.240075 17.402906 1.313369 V 7.804976 12.768572 8.597906 1.313354 V 8.214974 5.099023 0.207094 1.313360 V 0.501728 2.570526 9.012094 1.313359 Cd 1.337742 5.612729 13.328128 0.922356 Cd 7.378960 2.056820 4.523129 0.922356 Cd 6.968962 9.726369 4.281872 0.922357 Cd 0.927744 13.282278 13.086871 0.922356 P 0.036111 7.558647 15.766233 1.343128 P 8.680591 0.110902 6.961233 1.343126 P 8.270593 7.780451 1.843767 1.343126 P -0.373887 15.228196 10.648767 1.343126 H 1.597844 7.226249 17.513145 0.156932 H 2.350437 7.181766 16.095540 0.128846 H 2.340485 9.023991 14.771268 0.136365 H 3.475692 9.829294 15.558435 0.135119 H 3.912273 9.293959 17.521950 0.118121 H 2.899100 8.596031 0.938613 0.138290 H 4.442934 5.991452 14.223597 0.090613 H 6.182870 7.520760 14.149635 0.133736 H 3.895203 9.852303 11.742348 0.141992 H 2.242819 8.221757 11.849769 0.092009 H 0.395747 10.198966 12.691527 0.083307 H 7.864845 8.580691 12.753162 0.127766 H 5.125227 11.547273 13.093035 0.126642 H 6.867900 13.076581 13.070142 0.083403 H 7.118858 0.443300 8.708145 0.156931 H 6.366265 0.487783 7.290540 0.128846 H 5.556221 13.984656 5.966268 0.136365 H 4.421014 13.179353 6.753435 0.135120 H 3.984433 13.714688 8.716950 0.118121 H 4.997606 14.412616 9.743613 0.138290 H 4.273768 1.678097 5.418597 0.090613 H 2.533832 0.148789 5.344635 0.133736 H 4.001503 13.156344 2.937348 0.141992 H 5.653887 14.786890 3.044769 0.092008 H 7.500959 12.809681 3.886527 0.083307 H 0.031861 14.427956 3.948162 0.127765 H 2.771479 11.461374 4.288035 0.126642 H 1.028806 9.932066 4.265142 0.083404 H 6.708860 8.112849 0.096855 0.156931 H 5.956267 8.157332 1.514460 0.128845 H 5.966219 6.315107 2.838732 0.136365 H 4.831012 5.509804 2.051565 0.135120 H 4.394431 6.045139 0.088050 0.118121 H 5.407604 6.743067 16.671387 0.138290 H 3.863770 9.347646 3.386403 0.090613 H 2.123834 7.818338 3.460365 0.133736 H 4.411501 5.486795 5.867652 0.141992 H 6.063885 7.117341 5.760231 0.092008 H 7.910957 5.140132 4.918473 0.083307 H 0.441859 6.758407 4.856838 0.127765 H 3.181477 3.791825 4.516965 0.126642 H 1.438804 2.262517 4.539858 0.083403 H 1.187846 14.895798 8.901855 0.156931 H 1.940439 14.851315 10.319460 0.128845 H 2.750483 1.354442 11.643732 0.136365 H 3.885690 2.159745 10.856565 0.135119 H 4.322271 1.624410 8.893050 0.118121 H 3.309098 0.926482 7.866387 0.138290 H 4.032936 13.661001 12.191403 0.090613 H 5.772872 15.190309 12.265365 0.133736 H 4.305201 2.182754 14.672652 0.141992 H 2.652817 0.552208 14.565231 0.092009 H 0.805745 2.529417 13.723473 0.083307 H 8.274843 0.911142 13.661838 0.127765 H 5.535225 3.877724 13.321965 0.126642 H 7.277898 5.407032 13.344858 0.083403 C 1.659763 7.655744 16.623840 -0.446159 C 2.500116 9.674369 15.500322 -0.269267 C 1.815112 10.981260 15.149883 0.663641 C 2.988252 9.318502 0.265911 -0.277354 C 2.733722 10.665275 0.933330 0.647975 C 4.334746 6.786017 13.714668 0.058278 C 5.375930 7.694092 13.679448 -0.199082 C 5.227410 8.867533 12.945111 0.098276 C 4.033099 9.065407 12.256560 -0.170400 C 3.048375 8.091374 12.335805 0.059056 C -0.509614 10.472002 12.784860 0.079603 C 7.634106 9.499503 12.807753 -0.162156 C 6.308406 9.884515 12.913413 0.104647 C 6.022938 11.246627 13.015551 -0.163356 C 7.067106 12.150100 12.999702 0.081936 C 7.056939 0.013805 7.818840 -0.446159 C 5.396590 13.334278 6.695322 -0.269268 C 6.081594 12.027387 6.344883 0.663642 C 4.908454 13.690145 9.070911 -0.277354 C 5.162984 12.343372 9.738330 0.647976 C 4.381956 0.883532 4.909668 0.058278 C 3.340772 -0.024543 4.874448 -0.199082 C 2.669296 14.141114 4.140111 0.098276 C 3.863607 13.943240 3.451560 -0.170401 C 4.848331 14.917273 3.530805 0.059056 C 8.406320 12.536645 3.979860 0.079603 C 0.262600 13.509144 4.002753 -0.162156 C 1.588300 13.124132 4.108413 0.104647 C 1.873768 11.762020 4.210551 -0.163355 C 0.829600 10.858547 4.194702 0.081937 C 6.646941 7.683354 0.986160 -0.446159 C 5.806588 5.664729 2.109678 -0.269268 C 6.491592 4.357838 2.460117 0.663641 C 5.318452 6.020596 17.344089 -0.277355 C 5.572982 4.673823 16.676670 0.647975 C 3.971958 8.553081 3.895332 0.058278 C 2.930774 7.645006 3.930552 -0.199082 C 3.079294 6.471565 4.664889 0.098276 C 4.273605 6.273691 5.353440 -0.170400 C 5.258329 7.247724 5.274195 0.059057 C 8.816318 4.867096 4.825140 0.079603 C 0.672598 5.839595 4.802247 -0.162156 C 1.998298 5.454583 4.696587 0.104647 C 2.283766 4.092471 4.594449 -0.163355 C 1.239598 3.188998 4.610298 0.081937 C 2.069761 -0.013805 9.791160 -0.446159 C 2.910114 2.004820 10.914678 -0.269268 C 2.225110 3.311711 11.265117 0.663641 C 3.398250 1.648953 8.539089 -0.277355 C 3.143720 2.995726 7.871670 0.647975 C 3.924748 14.455566 12.700332 0.058278 C 5.785928 0.024543 12.735552 -0.199082 C 5.637408 1.197984 13.469889 0.098276 C 4.443097 1.395858 14.158440 -0.170400 C 3.458373 0.421825 14.079195 0.059056 C -0.099616 2.802453 13.630140 0.079603 C 8.044104 1.829954 13.607247 -0.162156 C 6.718404 2.214966 13.501587 0.104647 C 6.432936 3.577078 13.399449 -0.163355 C 7.477104 4.480551 13.415298 0.081937 N 2.031255 9.089183 16.776695 -0.012311 N 3.179177 6.976222 13.062922 -0.260030 N 8.351080 11.777359 12.888759 -0.263858 N 5.865451 13.919464 7.971695 -0.012313 N 5.537525 0.693327 4.257922 -0.260030 N -0.454374 11.231288 4.083759 -0.263858 N 6.275449 6.249915 0.833305 -0.012314 N 5.127527 8.362876 4.547078 -0.260030 N -0.044376 3.561739 4.721241 -0.263857 N 2.441253 1.419634 9.638305 -0.012314 N 2.769179 14.645771 13.352078 -0.260029 N 8.761078 4.107810 13.526241 -0.263857 O 0.255628 7.339758 14.287521 -0.765131 O 8.334837 6.430150 16.381174 -0.818943 O 8.516147 8.928582 16.065955 -0.813548 O 0.807675 11.336974 15.849528 -0.655198 O 2.238125 11.621668 14.165484 -0.564880 O 1.556685 11.137566 0.836475 -0.635657 O 3.656527 11.209813 1.555667 -0.588070 O 8.461074 0.329791 5.482521 -0.765131 O 0.381865 1.239399 7.576174 -0.818943 O -0.619441 14.080065 7.260955 -0.813546 O 7.089031 11.671673 7.044528 -0.655196 O 5.658581 11.386979 5.360484 -0.564880 O 6.340021 11.871081 9.641475 -0.635654 O 4.240179 11.798834 10.360667 -0.588069 O 8.051076 7.999340 3.322479 -0.765130 O -0.028133 8.908948 1.228826 -0.818948 O -0.209443 6.410516 1.544045 -0.813546 O 7.499029 4.002124 1.760472 -0.655196 O 6.068579 3.717430 3.444516 -0.564880 O 6.750019 4.201532 16.773525 -0.635654 O 4.650177 4.129285 16.054333 -0.588069 O -0.154370 15.009307 12.127479 -0.765131 O 7.924839 14.099699 10.033826 -0.818944 O 8.926145 1.259033 10.349045 -0.813546 O 1.217673 3.667425 10.565472 -0.655196 O 2.648123 3.952119 12.249516 -0.564880 O 1.966683 3.468017 7.968525 -0.635655 O 4.066525 3.540264 7.249333 -0.588069 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 V 0.091730 10.240075 17.402906 1.313369 65.788138 0.13427237E+04 0.39577714E+05 12.835749 11.498318 0.772149 2.098726 0.998750 46.092801 123.658709 0.562767 0.369244 -1.159585 -0.072632 0.007985 0.043530 0.085053 0.029177 -0.042949 0.015485 0.032778 0.148411 -0.069568 -0.002765 0.072333 13.828656 12.140428 3.550018 -0.942661 12.840577 -1.616320 16.504964 2.465285 2 V 7.804976 12.768572 8.597906 1.313354 65.788456 0.13427333E+04 0.39578102E+05 12.835861 11.498420 0.772112 2.098715 0.998750 46.092661 123.658841 0.562760 0.369248 -1.159581 0.072633 -0.007990 0.043540 0.085060 0.029188 0.042966 -0.015502 0.032759 0.148485 -0.069598 -0.002764 0.072363 13.828775 12.140526 3.550044 0.942678 12.840685 1.616332 16.505115 2.465269 3 V 8.214974 5.099023 0.207094 1.313360 65.788089 0.13427240E+04 0.39577780E+05 12.835866 11.498425 0.772099 2.098712 0.998750 46.092306 123.658033 0.562756 0.369251 -1.159578 0.072634 -0.007987 -0.043539 0.085060 0.029210 -0.042964 0.015497 0.032769 0.148524 -0.069621 -0.002750 0.072370 13.828782 12.140536 3.550050 -0.942674 12.840695 -1.616330 16.505114 2.465249 4 V 0.501728 2.570526 9.012094 1.313359 65.787855 0.13427182E+04 0.39577547E+05 12.835799 11.498369 0.772116 2.098717 0.998750 46.092374 123.657924 0.562760 0.369249 -1.159580 -0.072635 0.007991 -0.043538 0.085060 0.029195 0.042964 -0.015499 0.032754 0.148474 -0.069601 -0.002757 0.072358 13.828705 12.140471 3.550024 0.942667 12.840622 1.616320 16.505023 2.465250 5 Cd 1.337742 5.612729 13.328128 0.922356 168.419151 0.36224420E+04 0.13155566E+06 23.021434 18.522788 1.059371 2.055777 0.996739 76.066471 199.167636 0.474849 0.355175 -1.217951 -0.009902 0.030877 -0.021972 0.039169 -0.239931 0.169977 -0.126072 -0.056778 0.478814 -0.326123 -0.043087 0.369210 28.054869 27.481267 6.423051 -4.108081 34.470676 12.101578 22.212664 0.008753 6 Cd 7.378960 2.056820 4.523129 0.922356 168.419068 0.36224397E+04 0.13155555E+06 23.021427 18.522782 1.059371 2.055778 0.996739 76.066445 199.167542 0.474849 0.355175 -1.217951 0.009902 -0.030876 -0.021970 0.039167 -0.239931 -0.169977 0.126072 -0.056778 0.478816 -0.326123 -0.043088 0.369211 28.054862 27.481249 6.423043 4.108079 34.470674 -12.101583 22.212663 0.008753 7 Cd 6.968962 9.726369 4.281872 0.922357 168.419527 0.36224510E+04 0.13155608E+06 23.021474 18.522816 1.059370 2.055777 0.996739 76.066508 199.167835 0.474848 0.355175 -1.217951 0.009902 -0.030877 0.021973 0.039170 -0.239931 0.169977 -0.126071 -0.056777 0.478813 -0.326123 -0.043087 0.369209 28.054922 27.481315 6.423068 -4.108089 34.470741 12.101607 22.212710 0.008752 8 Cd 0.927744 13.282278 13.086871 0.922356 168.419096 0.36224405E+04 0.13155559E+06 23.021428 18.522783 1.059373 2.055778 0.996739 76.066458 199.167581 0.474849 0.355175 -1.217951 -0.009902 0.030877 0.021970 0.039168 -0.239931 -0.169977 0.126072 -0.056778 0.478817 -0.326123 -0.043087 0.369210 28.054862 27.481255 6.423043 4.108083 34.470664 -12.101581 22.212668 0.008752 9 P 0.036111 7.558647 15.766233 1.343128 61.238218 0.11280605E+04 0.33428397E+05 13.156629 11.167687 0.167033 1.846907 0.999625 49.349452 155.736162 0.498537 0.414596 -1.072734 -0.133641 0.027553 -0.057548 0.148091 0.016086 0.013378 -0.033876 0.059184 0.006228 -0.056929 0.022676 0.034253 14.482576 14.006376 3.175846 -1.534169 13.883632 0.917572 15.557721 0.015689 10 P 8.680591 0.110902 6.961233 1.343126 61.238229 0.11280606E+04 0.33428405E+05 13.156631 11.167688 0.167032 1.846906 0.999625 49.349479 155.736282 0.498537 0.414596 -1.072733 0.133641 -0.027552 -0.057548 0.148091 0.016086 -0.013377 0.033876 0.059184 0.006227 -0.056929 0.022676 0.034253 14.482578 14.006376 3.175844 1.534168 13.883637 -0.917573 15.557720 0.015690 11 P 8.270593 7.780451 1.843767 1.343126 61.238223 0.11280596E+04 0.33428376E+05 13.156647 11.167697 0.167021 1.846903 0.999625 49.349532 155.736610 0.498536 0.414597 -1.072732 0.133641 -0.027552 0.057549 0.148091 0.016087 0.013377 -0.033875 0.059185 0.006226 -0.056929 0.022675 0.034254 14.482599 14.006402 3.175860 -1.534171 13.883662 0.917570 15.557733 0.015690 12 P -0.373887 15.228196 10.648767 1.343126 61.238258 0.11280612E+04 0.33428425E+05 13.156637 11.167692 0.167031 1.846906 0.999625 49.349490 155.736334 0.498537 0.414596 -1.072733 -0.133641 0.027552 0.057548 0.148091 0.016086 -0.013377 0.033876 0.059183 0.006228 -0.056929 0.022676 0.034252 14.482585 14.006384 3.175848 1.534170 13.883641 -0.917570 15.557731 0.015690 13 H 1.597844 7.226249 17.513145 0.156932 1.127852 0.93206457E+01 0.96919551E+02 1.919213 1.884667 -1.630323 2.118399 0.991886 4.026492 12.356570 0.412179 1.429073 -0.676442 -0.001074 -0.008419 0.031175 0.032310 -0.001297 -0.000412 0.000694 -0.014710 0.018552 -0.010568 0.004121 0.006447 1.933498 1.786783 0.134905 -0.177992 1.710087 -0.310570 2.303625 0.001034 14 H 2.350437 7.181766 16.095540 0.128846 1.080886 0.86858448E+01 0.88379839E+02 1.835636 1.795119 -1.316139 2.245620 0.994184 3.974639 11.906629 0.432673 1.391251 -0.683768 0.020956 -0.005563 -0.009629 0.023723 0.006247 -0.006348 0.000861 -0.007469 -0.016306 -0.011106 0.000689 0.010417 1.859837 1.985129 -0.282400 -0.355153 1.713107 0.234983 1.881275 -0.000474 15 H 2.340485 9.023991 14.771268 0.136365 0.947330 0.75239516E+01 0.74599639E+02 1.737417 1.714256 -1.600380 2.119882 0.990607 4.127909 12.611773 0.421773 1.464659 -0.668321 -0.007520 -0.021231 -0.016362 0.027840 0.001756 0.002543 0.000099 -0.006174 0.013319 -0.006325 0.001196 0.005129 1.745448 1.503741 0.070283 0.021877 1.771702 0.311991 1.960901 0.000675 16 H 3.475692 9.829294 15.558435 0.135119 1.055773 0.84860543E+01 0.84696044E+02 1.734630 1.720080 -0.921273 2.442989 0.997958 3.515050 9.979256 0.469381 1.307444 -0.703901 0.027966 0.008668 0.005732 0.029834 0.007945 0.001752 -0.003813 0.008233 -0.009572 -0.009934 -0.000628 0.010562 1.737098 2.165876 0.084774 -0.003303 1.432248 -0.066327 1.613171 -0.000044 17 H 3.912273 9.293959 17.521950 0.118121 1.125834 0.90856811E+01 0.92308073E+02 1.808973 1.776940 -0.982676 2.399566 0.997647 3.688549 10.590188 0.462599 1.303225 -0.703964 0.023194 0.001844 -0.012980 0.026643 -0.000082 -0.004656 0.001394 0.013066 0.000939 -0.007016 -0.001919 0.008936 1.821693 2.281031 -0.134519 -0.181641 1.475633 0.006167 1.708416 -0.000821 18 H 2.899100 8.596031 0.938613 0.138290 0.924959 0.71695366E+01 0.69449616E+02 1.655958 1.633359 -1.078423 2.375187 0.995366 3.645252 10.612050 0.453131 1.395415 -0.684095 -0.010102 -0.021475 0.018216 0.029917 0.005380 -0.000950 -0.003226 -0.002846 0.011385 -0.007603 0.000682 0.006920 1.666635 1.430575 0.006912 0.035194 1.677484 -0.324181 1.891847 0.000475 19 H 4.442934 5.991452 14.223597 0.090613 1.073544 0.76242474E+01 0.75025757E+02 1.813418 1.671876 -1.218620 2.284419 0.994235 3.930472 11.546502 0.452741 1.374809 -0.686394 0.011141 -0.039395 0.019670 0.045421 0.001717 0.011821 -0.005185 0.004437 -0.032099 -0.017898 0.004465 0.013433 1.882634 1.542269 -0.189246 0.120989 2.328272 -0.432088 1.777362 0.000449 20 H 6.182870 7.520760 14.149635 0.133736 0.921718 0.64973677E+01 0.61536671E+02 1.657957 1.561383 -1.120512 2.360000 0.995496 3.605727 10.450416 0.459618 1.407060 -0.681252 0.034505 -0.005233 0.019290 0.039875 0.002530 0.011267 -0.008557 0.001746 -0.016908 -0.017041 0.004865 0.012176 1.705391 2.047018 -0.126186 0.349117 1.500074 -0.152026 1.569083 0.000267 21 H 3.895203 9.852303 11.742348 0.141992 1.098371 0.78042177E+01 0.76868871E+02 1.815613 1.674350 -1.331060 2.258584 0.994595 3.648067 10.551882 0.461626 1.347083 -0.693284 -0.005666 0.030867 -0.020508 0.037489 -0.000715 0.011420 -0.004696 0.006519 -0.024585 -0.015162 0.001134 0.014028 1.898053 1.545913 0.030621 0.037966 2.311448 -0.598557 1.836799 0.000170 22 H 2.242819 8.221757 11.849769 0.092009 1.299867 0.95089386E+01 0.95971299E+02 1.876355 1.735935 -0.735089 2.518012 0.999642 3.367372 9.085951 0.510659 1.188409 -0.733467 -0.038258 0.011419 -0.027231 0.048328 0.002194 0.012403 -0.012666 0.004976 -0.024988 -0.021735 0.006073 0.015662 1.933108 2.437407 -0.099321 0.456628 1.573293 -0.066903 1.788624 0.001118 23 H 0.395747 10.198966 12.691527 0.083307 1.294075 0.94649466E+01 0.97326829E+02 1.991485 1.818294 -1.124241 2.328946 0.995055 3.843308 11.167516 0.454727 1.309909 -0.701783 0.042779 -0.019604 -0.000252 0.047058 -0.005708 -0.007755 0.000597 0.003992 -0.047625 -0.018065 0.002606 0.015459 2.089567 2.981840 -0.353620 0.024115 1.730938 -0.044775 1.555924 0.001032 24 H 7.864845 8.580691 12.753162 0.127766 1.197479 0.89721029E+01 0.90658755E+02 1.865533 1.755005 -1.162609 2.330816 0.996174 3.574074 10.156848 0.470865 1.287342 -0.707755 0.009477 -0.036196 0.002040 0.037471 -0.001292 -0.003074 0.008010 -0.007720 -0.039705 -0.016039 0.002670 0.013369 1.909555 1.742616 -0.225460 0.025053 2.512967 -0.083438 1.473082 0.000088 25 H 5.125227 11.547273 13.093035 0.126642 1.094755 0.81322873E+01 0.81285562E+02 1.840689 1.733175 -1.330233 2.253783 0.993160 3.801845 11.237925 0.442387 1.385170 -0.685449 -0.036504 0.010150 -0.001239 0.037909 -0.003156 -0.003090 0.002000 0.003522 -0.042943 -0.014844 0.003545 0.011299 1.885413 2.404045 -0.262430 -0.099498 1.787114 -0.056413 1.465080 0.000235 26 H 6.867900 13.076581 13.070142 0.083403 1.327154 0.96237894E+01 0.99249744E+02 2.014597 1.824751 -1.150509 2.314523 0.995031 3.853811 11.169109 0.457752 1.297455 -0.704334 -0.012638 0.044143 -0.002090 0.045964 -0.002140 0.002184 0.003962 -0.005767 -0.039940 -0.014331 0.003663 0.010668 2.125398 1.752696 -0.304798 0.003894 3.107690 -0.092597 1.515809 0.000893 27 H 7.118858 0.443300 8.708145 0.156931 1.127854 0.93206746E+01 0.96919940E+02 1.919217 1.884671 -1.630328 2.118397 0.991886 4.026499 12.356603 0.412178 1.429075 -0.676442 0.001074 0.008420 0.031175 0.032310 -0.001298 0.000412 -0.000693 -0.014710 0.018553 -0.010568 0.004121 0.006447 1.933503 1.786787 0.134906 0.177993 1.710090 0.310571 2.303631 0.001034 28 H 6.366265 0.487783 7.290540 0.128846 1.080885 0.86858336E+01 0.88379692E+02 1.835635 1.795117 -1.316136 2.245621 0.994184 3.974636 11.906616 0.432673 1.391251 -0.683768 -0.020956 0.005563 -0.009629 0.023723 0.006247 0.006348 -0.000861 -0.007469 -0.016306 -0.011106 0.000689 0.010417 1.859836 1.985127 -0.282400 0.355152 1.713106 -0.234982 1.881274 -0.000473 29 H 5.556221 13.984656 5.966268 0.136365 0.947329 0.75239485E+01 0.74599597E+02 1.737416 1.714255 -1.600379 2.119882 0.990607 4.127908 12.611767 0.421773 1.464659 -0.668321 0.007520 0.021232 -0.016362 0.027840 0.001756 -0.002543 -0.000099 -0.006174 0.013319 -0.006325 0.001196 0.005129 1.745447 1.503741 0.070283 -0.021876 1.771701 -0.311991 1.960900 0.000675 30 H 4.421014 13.179353 6.753435 0.135120 1.055772 0.84860429E+01 0.84695895E+02 1.734628 1.720079 -0.921270 2.442990 0.997958 3.515047 9.979243 0.469382 1.307443 -0.703901 -0.027965 -0.008668 0.005733 0.029834 0.007945 -0.001752 0.003813 0.008233 -0.009572 -0.009934 -0.000628 0.010562 1.737097 2.165874 0.084774 0.003303 1.432247 0.066327 1.613170 -0.000044 31 H 3.984433 13.714688 8.716950 0.118121 1.125832 0.90856590E+01 0.92307791E+02 1.808971 1.776938 -0.982673 2.399568 0.997647 3.688544 10.590170 0.462599 1.303225 -0.703964 -0.023194 -0.001844 -0.012980 0.026643 -0.000081 0.004656 -0.001394 0.013066 0.000939 -0.007017 -0.001919 0.008936 1.821691 2.281028 -0.134519 0.181641 1.475631 -0.006167 1.708414 -0.000820 32 H 4.997606 14.412616 9.743613 0.138290 0.924960 0.71695410E+01 0.69449667E+02 1.655958 1.633359 -1.078424 2.375187 0.995366 3.645253 10.612053 0.453131 1.395415 -0.684095 0.010102 0.021475 0.018216 0.029917 0.005380 0.000950 0.003226 -0.002846 0.011385 -0.007603 0.000682 0.006921 1.666636 1.430575 0.006911 -0.035194 1.677484 0.324181 1.891848 0.000475 33 H 4.273768 1.678097 5.418597 0.090613 1.073543 0.76242415E+01 0.75025684E+02 1.813417 1.671876 -1.218619 2.284420 0.994235 3.930470 11.546495 0.452741 1.374809 -0.686394 -0.011141 0.039395 0.019670 0.045420 0.001717 -0.011821 0.005185 0.004437 -0.032099 -0.017898 0.004465 0.013433 1.882634 1.542268 -0.189246 -0.120989 2.328271 0.432088 1.777362 0.000449 34 H 2.533832 0.148789 5.344635 0.133736 0.921718 0.64973682E+01 0.61536674E+02 1.657956 1.561382 -1.120511 2.360000 0.995496 3.605727 10.450414 0.459618 1.407059 -0.681252 -0.034505 0.005233 0.019290 0.039875 0.002530 -0.011267 0.008557 0.001746 -0.016908 -0.017040 0.004865 0.012176 1.705391 2.047018 -0.126186 -0.349117 1.500074 0.152026 1.569082 0.000267 35 H 4.001503 13.156344 2.937348 0.141992 1.098370 0.78042196E+01 0.76868940E+02 1.815617 1.674354 -1.331059 2.258584 0.994595 3.648072 10.551920 0.461624 1.347089 -0.693282 0.005666 -0.030867 -0.020508 0.037489 -0.000715 -0.011420 0.004696 0.006519 -0.024585 -0.015162 0.001134 0.014028 1.898058 1.545917 0.030621 -0.037966 2.311455 0.598559 1.836803 0.000170 36 H 5.653887 14.786890 3.044769 0.092008 1.299874 0.95090018E+01 0.95972136E+02 1.876365 1.735944 -0.735090 2.518012 0.999642 3.367381 9.085997 0.510656 1.188413 -0.733466 0.038258 -0.011419 -0.027231 0.048328 0.002194 -0.012403 0.012665 0.004976 -0.024989 -0.021735 0.006073 0.015662 1.933119 2.437423 -0.099322 -0.456632 1.573300 0.066903 1.788633 0.001118 37 H 7.500959 12.809681 3.886527 0.083307 1.294075 0.94649550E+01 0.97326971E+02 1.991488 1.818296 -1.124242 2.328946 0.995055 3.843314 11.167549 0.454726 1.309912 -0.701783 -0.042779 0.019604 -0.000252 0.047058 -0.005708 0.007755 -0.000597 0.003993 -0.047626 -0.018066 0.002606 0.015460 2.089571 2.981845 -0.353621 -0.024115 1.730941 0.044775 1.555926 0.001032 38 H 0.031861 14.427956 3.948162 0.127765 1.197481 0.89721239E+01 0.90659049E+02 1.865538 1.755010 -1.162609 2.330816 0.996174 3.574079 10.156877 0.470864 1.287345 -0.707754 -0.009477 0.036196 0.002040 0.037471 -0.001292 0.003074 -0.008010 -0.007720 -0.039705 -0.016039 0.002670 0.013369 1.909560 1.742621 -0.225461 -0.025053 2.512975 0.083439 1.473085 0.000087 39 H 2.771479 11.461374 4.288035 0.126642 1.094755 0.81322890E+01 0.81285577E+02 1.840689 1.733174 -1.330232 2.253783 0.993160 3.801844 11.237919 0.442387 1.385170 -0.685449 0.036504 -0.010150 -0.001239 0.037909 -0.003156 0.003090 -0.002000 0.003522 -0.042943 -0.014844 0.003545 0.011299 1.885413 2.404046 -0.262430 0.099498 1.787114 0.056413 1.465079 0.000235 40 H 1.028806 9.932066 4.265142 0.083404 1.327149 0.96237466E+01 0.99249176E+02 2.014591 1.824746 -1.150503 2.314526 0.995031 3.853801 11.169067 0.457753 1.297454 -0.704334 0.012638 -0.044143 -0.002090 0.045964 -0.002140 -0.002184 -0.003962 -0.005768 -0.039939 -0.014331 0.003663 0.010668 2.125392 1.752691 -0.304797 -0.003894 3.107678 0.092596 1.515806 0.000893 41 H 6.708860 8.112849 0.096855 0.156931 1.127857 0.93207091E+01 0.96920399E+02 1.919221 1.884675 -1.630331 2.118395 0.991885 4.026507 12.356638 0.412178 1.429075 -0.676442 0.001074 0.008420 -0.031175 0.032310 -0.001298 -0.000412 0.000693 -0.014709 0.018553 -0.010568 0.004121 0.006447 1.933507 1.786790 0.134906 -0.177993 1.710094 -0.310572 2.303636 0.001033 42 H 5.956267 8.157332 1.514460 0.128845 1.080887 0.86858506E+01 0.88379916E+02 1.835637 1.795120 -1.316137 2.245620 0.994184 3.974642 11.906641 0.432672 1.391252 -0.683768 -0.020956 0.005563 0.009629 0.023723 0.006247 -0.006348 0.000861 -0.007469 -0.016306 -0.011106 0.000689 0.010417 1.859838 1.985130 -0.282400 -0.355153 1.713108 0.234983 1.881276 -0.000474 43 H 5.966219 6.315107 2.838732 0.136365 0.947328 0.75239354E+01 0.74599442E+02 1.737416 1.714255 -1.600379 2.119882 0.990607 4.127905 12.611760 0.421773 1.464660 -0.668321 0.007520 0.021232 0.016362 0.027840 0.001756 0.002543 0.000099 -0.006174 0.013319 -0.006325 0.001196 0.005129 1.745446 1.503740 0.070283 0.021877 1.771700 0.311990 1.960899 0.000675 44 H 4.831012 5.509804 2.051565 0.135120 1.055775 0.84860711E+01 0.84696248E+02 1.734631 1.720081 -0.921273 2.442988 0.997958 3.515053 9.979265 0.469382 1.307443 -0.703901 -0.027965 -0.008668 -0.005733 0.029834 0.007945 0.001752 -0.003813 0.008233 -0.009571 -0.009934 -0.000628 0.010562 1.737099 2.165877 0.084774 -0.003303 1.432249 -0.066328 1.613172 -0.000044 45 H 4.394431 6.045139 0.088050 0.118121 1.125838 0.90857147E+01 0.92308491E+02 1.808976 1.776942 -0.982677 2.399565 0.997647 3.688555 10.590206 0.462599 1.303223 -0.703965 -0.023194 -0.001844 0.012980 0.026643 -0.000082 -0.004656 0.001394 0.013065 0.000939 -0.007016 -0.001919 0.008935 1.821696 2.281034 -0.134519 -0.181641 1.475635 0.006167 1.708418 -0.000820 46 H 5.407604 6.743067 16.671387 0.138290 0.924959 0.71695382E+01 0.69449645E+02 1.655959 1.633360 -1.078426 2.375186 0.995366 3.645254 10.612062 0.453131 1.395416 -0.684095 0.010102 0.021475 -0.018216 0.029917 0.005380 -0.000950 -0.003226 -0.002846 0.011385 -0.007603 0.000682 0.006920 1.666636 1.430575 0.006912 0.035194 1.677485 -0.324181 1.891849 0.000475 47 H 3.863770 9.347646 3.386403 0.090613 1.073544 0.76242521E+01 0.75025814E+02 1.813418 1.671876 -1.218620 2.284419 0.994235 3.930473 11.546505 0.452741 1.374809 -0.686394 -0.011141 0.039395 -0.019670 0.045420 0.001717 0.011821 -0.005185 0.004437 -0.032099 -0.017898 0.004465 0.013433 1.882635 1.542269 -0.189246 0.120989 2.328272 -0.432088 1.777363 0.000449 48 H 2.123834 7.818338 3.460365 0.133736 0.921718 0.64973730E+01 0.61536735E+02 1.657957 1.561383 -1.120513 2.359999 0.995496 3.605729 10.450423 0.459618 1.407059 -0.681252 -0.034505 0.005233 -0.019289 0.039875 0.002530 0.011267 -0.008557 0.001746 -0.016908 -0.017041 0.004865 0.012176 1.705392 2.047019 -0.126186 0.349117 1.500075 -0.152026 1.569083 0.000267 49 H 4.411501 5.486795 5.867652 0.141992 1.098369 0.78042087E+01 0.76868781E+02 1.815614 1.674351 -1.331058 2.258585 0.994595 3.648066 10.551888 0.461625 1.347086 -0.693283 0.005666 -0.030867 0.020508 0.037489 -0.000715 0.011420 -0.004696 0.006519 -0.024586 -0.015162 0.001134 0.014028 1.898054 1.545914 0.030621 0.037966 2.311450 -0.598558 1.836800 0.000171 50 H 6.063885 7.117341 5.760231 0.092008 1.299870 0.95089632E+01 0.95971618E+02 1.876359 1.735938 -0.735089 2.518012 0.999642 3.367375 9.085965 0.510658 1.188411 -0.733467 0.038258 -0.011420 0.027231 0.048328 0.002194 0.012403 -0.012665 0.004976 -0.024989 -0.021735 0.006073 0.015662 1.933112 2.437413 -0.099322 0.456630 1.573295 -0.066903 1.788627 0.001118 51 H 7.910957 5.140132 4.918473 0.083307 1.294070 0.94649085E+01 0.97326342E+02 1.991481 1.818290 -1.124236 2.328949 0.995055 3.843300 11.167488 0.454727 1.309910 -0.701783 -0.042779 0.019604 0.000252 0.047058 -0.005708 -0.007755 0.000597 0.003993 -0.047625 -0.018065 0.002606 0.015459 2.089563 2.981833 -0.353619 0.024115 1.730935 -0.044775 1.555921 0.001032 52 H 0.441859 6.758407 4.856838 0.127765 1.197477 0.89720917E+01 0.90658609E+02 1.865531 1.755004 -1.162607 2.330817 0.996174 3.574072 10.156839 0.470865 1.287342 -0.707755 -0.009477 0.036196 -0.002040 0.037471 -0.001292 -0.003074 0.008010 -0.007720 -0.039705 -0.016039 0.002670 0.013369 1.909554 1.742615 -0.225460 0.025053 2.512965 -0.083438 1.473081 0.000088 53 H 3.181477 3.791825 4.516965 0.126642 1.094755 0.81322907E+01 0.81285605E+02 1.840689 1.733175 -1.330234 2.253782 0.993160 3.801845 11.237926 0.442387 1.385171 -0.685449 0.036504 -0.010150 0.001239 0.037909 -0.003156 -0.003090 0.002000 0.003522 -0.042943 -0.014844 0.003545 0.011299 1.885414 2.404046 -0.262430 -0.099498 1.787115 -0.056413 1.465080 0.000235 54 H 1.438804 2.262517 4.539858 0.083403 1.327152 0.96237700E+01 0.99249488E+02 2.014595 1.824749 -1.150507 2.314524 0.995031 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0.947329 0.75239503E+01 0.74599623E+02 1.737417 1.714256 -1.600379 2.119882 0.990607 4.127909 12.611773 0.421773 1.464659 -0.668321 -0.007520 -0.021232 0.016362 0.027840 0.001756 -0.002543 -0.000099 -0.006174 0.013319 -0.006325 0.001196 0.005129 1.745448 1.503741 0.070283 -0.021877 1.771702 -0.311991 1.960901 0.000675 58 H 3.885690 2.159745 10.856565 0.135119 1.055773 0.84860520E+01 0.84696010E+02 1.734630 1.720080 -0.921271 2.442989 0.997958 3.515049 9.979251 0.469381 1.307443 -0.703901 0.027965 0.008668 -0.005733 0.029834 0.007945 -0.001752 0.003813 0.008233 -0.009572 -0.009934 -0.000628 0.010562 1.737098 2.165875 0.084774 0.003303 1.432248 0.066327 1.613171 -0.000044 59 H 4.322271 1.624410 8.893050 0.118121 1.125834 0.90856753E+01 0.92307990E+02 1.808972 1.776939 -0.982673 2.399567 0.997647 3.688547 10.590177 0.462599 1.303224 -0.703964 0.023194 0.001844 0.012980 0.026643 -0.000081 0.004656 -0.001394 0.013066 0.000939 -0.007016 -0.001919 0.008936 1.821692 2.281029 -0.134519 0.181641 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6.491592 4.357838 2.460117 0.663641 20.512020 0.24025035E+03 0.49487174E+04 7.064893 5.615242 -0.113180 2.036168 0.999563 21.782632 61.770704 0.604190 0.492158 -1.004407 0.016843 -0.046970 0.002594 0.049965 0.047580 0.067022 0.059651 0.016926 -0.019376 -0.071884 -0.044937 0.116821 8.067058 6.332522 -0.695062 -1.517929 8.802863 -3.980030 9.065788 0.017740 102 C 5.318452 6.020596 17.344089 -0.277355 28.557547 0.47237115E+03 0.11385709E+05 8.143536 7.199516 -0.143809 1.935259 0.997619 30.804036 90.899093 0.617554 0.411485 -1.062928 0.054554 0.022198 0.058710 0.083161 0.029287 0.013646 -0.009103 0.018101 0.097829 -0.049861 0.013028 0.036833 8.823868 8.065806 -0.134927 1.658553 7.974228 1.763466 10.431569 0.002323 103 C 5.572982 4.673823 16.676670 0.647975 20.143904 0.24492586E+03 0.50624343E+04 6.936536 5.660320 -0.104375 2.037780 0.999449 21.889067 61.901191 0.604092 0.490545 -1.006613 0.030161 -0.051001 -0.013732 0.060822 0.007001 -0.049195 -0.060880 -0.080639 0.192645 -0.090170 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-0.129522 -0.105133 0.018102 0.167799 -0.054716 0.024527 -0.031231 0.010175 0.022153 -0.059457 -0.014838 0.074295 10.068879 11.850519 1.066583 1.915788 11.050164 -1.879750 7.305954 0.053000 137 N -0.044376 3.561739 4.721241 -0.263857 38.189124 0.55695159E+03 0.13712508E+05 9.523975 7.680352 0.002795 2.012958 0.998011 28.858907 80.640438 0.626369 0.397170 -1.093979 0.125116 0.110278 -0.011465 0.167173 -0.060724 0.018923 0.000204 -0.016787 -0.067974 -0.056350 -0.017864 0.074214 10.621221 13.042749 -0.726321 0.550705 13.335663 -1.383314 5.485250 0.042854 138 N 2.441253 1.419634 9.638305 -0.012314 27.150434 0.41407957E+03 0.95454458E+04 8.325763 7.213483 -0.386687 1.920300 0.996533 26.039644 72.337260 0.563840 0.471235 -1.039555 0.157162 -0.100664 0.046740 0.192400 0.108367 -0.048752 0.038340 -0.147766 0.221624 -0.182634 0.080114 0.102520 9.289272 7.563605 2.170577 -1.425325 8.909956 0.451123 11.394254 -0.036327 139 N 2.769179 14.645771 13.352078 -0.260029 36.036703 0.52512807E+03 0.12691232E+05 9.044969 7.373414 0.157378 2.065254 0.998909 28.193505 77.077468 0.652776 0.388243 -1.104461 0.129522 0.105133 0.018102 0.167800 -0.054716 -0.024527 0.031232 0.010175 0.022152 -0.059457 -0.014839 0.074296 10.068878 11.850517 1.066581 -1.915787 11.050164 1.879752 7.305954 0.053000 140 N 8.761078 4.107810 13.526241 -0.263857 38.189119 0.55695163E+03 0.13712509E+05 9.523975 7.680352 0.002793 2.012958 0.998011 28.858904 80.640448 0.626370 0.397170 -1.093980 -0.125116 -0.110279 -0.011465 0.167173 -0.060724 -0.018923 -0.000204 -0.016787 -0.067977 -0.056350 -0.017865 0.074214 10.621222 13.042751 -0.726325 -0.550706 13.335664 1.383313 5.485249 0.042853 141 O 0.255628 7.339758 14.287521 -0.765131 44.083179 0.78196513E+03 0.20538023E+05 9.846485 8.617075 0.222648 2.089226 0.995513 30.366959 82.046687 0.654894 0.356093 -1.147184 -0.025558 0.015565 -0.076640 0.082275 -0.023490 -0.029509 0.024610 -0.045154 0.051866 -0.047548 -0.008883 0.056431 10.812568 8.435561 -1.054852 -1.870469 9.415402 2.841886 14.586740 0.000606 142 O 8.334837 6.430150 16.381174 -0.818943 53.809645 0.92389475E+03 0.25433642E+05 11.377123 9.497612 -0.115723 1.950990 0.997374 32.516976 91.518715 0.607690 0.366132 -1.133205 -0.093995 0.016075 -0.011566 0.096059 0.016296 0.008916 -0.003538 0.012233 0.008762 -0.021555 0.003502 0.018053 12.692097 12.135712 5.654551 -4.508729 12.862908 -4.177982 13.077672 0.024005 143 O 8.516147 8.928582 16.065955 -0.813548 40.546267 0.85938701E+03 0.23253450E+05 9.387681 9.165137 -0.041453 1.974735 0.997836 32.374403 90.587784 0.617571 0.366539 -1.131923 -0.045070 0.017487 -0.046953 0.067392 0.022379 -0.007981 -0.014081 -0.029285 0.032582 -0.032176 -0.000916 0.033092 9.505183 8.513889 0.111273 0.706186 11.097074 1.182097 8.904585 0.029624 144 O 0.807675 11.336974 15.849528 -0.655198 37.918158 0.68328918E+03 0.17553111E+05 9.071344 8.229121 0.051484 2.010149 0.998973 30.910931 85.777200 0.641539 0.371650 -1.121932 0.044006 0.007138 -0.030243 0.053871 0.062101 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27.539717 70.231142 0.773460 0.344512 -1.153560 -0.060251 0.034179 0.004282 0.069403 0.075165 0.042400 -0.022186 -0.025859 0.170078 -0.117213 0.044005 0.073209 8.590218 8.680034 2.495977 3.352864 7.989199 3.360336 9.101421 0.003859 148 O 8.461074 0.329791 5.482521 -0.765131 44.083182 0.78196515E+03 0.20538023E+05 9.846485 8.617074 0.222650 2.089226 0.995513 30.366960 82.046688 0.654894 0.356093 -1.147184 0.025558 -0.015565 -0.076640 0.082275 -0.023490 0.029509 -0.024610 -0.045154 0.051865 -0.047548 -0.008882 0.056431 10.812568 8.435560 -1.054854 1.870470 9.415405 -2.841886 14.586740 0.000606 149 O 0.381865 1.239399 7.576174 -0.818943 53.809763 0.92389721E+03 0.25433727E+05 11.377138 9.497624 -0.115720 1.950990 0.997374 32.517021 91.518870 0.607690 0.366132 -1.133205 0.093995 -0.016076 -0.011566 0.096059 0.016296 -0.008914 0.003537 0.012233 0.008764 -0.021554 0.003502 0.018051 12.692115 12.135728 5.654560 4.508736 12.862927 4.177989 13.077690 0.024005 150 O -0.619441 14.080065 7.260955 -0.813546 40.546354 0.85938957E+03 0.23253543E+05 9.387707 9.165160 -0.041480 1.974727 0.997835 32.374411 90.587929 0.617569 0.366540 -1.131922 0.045070 -0.017487 -0.046953 0.067392 0.022381 0.007982 0.014082 -0.029285 0.032585 -0.032179 -0.000916 0.033095 9.505209 8.513911 0.111275 -0.706190 11.097108 -1.182102 8.904608 0.029625 151 O 7.089031 11.671673 7.044528 -0.655196 37.918064 0.68328704E+03 0.17553043E+05 9.071331 8.229110 0.051466 2.010144 0.998973 30.910879 85.777030 0.641539 0.371650 -1.121932 -0.044005 -0.007137 -0.030242 0.053870 0.062100 -0.024941 -0.066655 0.058413 0.031730 -0.095405 -0.007360 0.102765 9.569911 8.994195 -0.136441 2.739364 7.955603 2.498028 11.759934 0.024439 152 O 5.658581 11.386979 5.360484 -0.564880 37.701029 0.51902761E+03 0.12331395E+05 8.892459 6.984215 0.666035 2.267441 0.997471 27.279176 70.602247 0.731490 0.352433 -1.147639 0.010766 -0.006511 0.025088 0.028066 0.042666 -0.019228 0.031096 -0.003769 0.130129 -0.075051 0.018890 0.056161 10.635489 7.525253 1.286810 2.005908 11.705335 6.786338 12.675878 0.005259 153 O 6.340021 11.871081 9.641475 -0.635654 34.911058 0.62876538E+03 0.15791063E+05 8.501197 7.856352 0.144603 2.059947 0.998187 29.746478 81.128938 0.662520 0.368116 -1.126683 -0.067939 -0.012049 0.025442 0.073541 0.021368 0.012258 0.063681 0.044215 0.068069 -0.076473 0.004311 0.072162 8.715390 10.752491 -0.405486 -1.666962 7.146042 -1.571853 8.247638 0.025991 154 O 4.240179 11.798834 10.360667 -0.588069 31.396062 0.45376084E+03 0.10430160E+05 7.742365 6.456534 0.970879 2.347291 0.999383 27.539689 70.230986 0.773462 0.344511 -1.153560 0.060250 -0.034179 0.004282 0.069402 0.075166 -0.042399 0.022187 -0.025858 0.170079 -0.117214 0.044006 0.073208 8.590182 8.679993 2.495963 -3.352845 7.989167 -3.360319 9.101385 0.003858 155 O 8.051076 7.999340 3.322479 -0.765130 44.083167 0.78196474E+03 0.20538010E+05 9.846483 8.617072 0.222650 2.089226 0.995513 30.366952 82.046665 0.654895 0.356093 -1.147184 0.025558 -0.015565 0.076640 0.082275 -0.023490 -0.029509 0.024610 -0.045154 0.051865 -0.047548 -0.008882 0.056431 10.812567 8.435559 -1.054851 -1.870473 9.415400 2.841881 14.586741 0.000606 156 O -0.028133 8.908948 1.228826 -0.818948 53.810561 0.92391310E+03 0.25434282E+05 11.377258 9.497713 -0.115727 1.950983 0.997374 32.517283 91.519926 0.607686 0.366132 -1.133204 0.093998 -0.016077 0.011565 0.096062 0.016298 0.008913 -0.003537 0.012240 0.008772 -0.021557 0.003504 0.018053 12.692256 12.135866 5.654639 -4.508799 12.863070 -4.178042 13.077833 0.024008 157 O -0.209443 6.410516 1.544045 -0.813546 40.546201 0.85938514E+03 0.23253391E+05 9.387681 9.165134 -0.041480 1.974728 0.997835 32.374341 90.587644 0.617571 0.366540 -1.131922 0.045068 -0.017486 0.046954 0.067391 0.022382 -0.007984 -0.014081 -0.029288 0.032588 -0.032181 -0.000916 0.033096 9.505183 8.513887 0.111277 0.706189 11.097087 1.182099 8.904575 0.029626 158 O 7.499029 4.002124 1.760472 -0.655196 37.918144 0.68328903E+03 0.17553110E+05 9.071353 8.229129 0.051444 2.010138 0.998973 30.910888 85.777141 0.641537 0.371650 -1.121931 -0.044007 -0.007137 0.030242 0.053871 0.062102 0.024941 0.066656 0.058412 0.031732 -0.095405 -0.007360 0.102765 9.569934 8.994214 -0.136441 -2.739369 7.955626 -2.498038 11.759964 0.024440 159 O 6.068579 3.717430 3.444516 -0.564880 37.700983 0.51902682E+03 0.12331371E+05 8.892453 6.984210 0.666036 2.267442 0.997471 27.279154 70.602175 0.731490 0.352433 -1.147639 0.010766 -0.006511 -0.025087 0.028065 0.042667 0.019228 -0.031096 -0.003769 0.130131 -0.075052 0.018890 0.056162 10.635482 7.525247 1.286810 -2.005908 11.705330 -6.786334 12.675870 0.005259 160 O 6.750019 4.201532 16.773525 -0.635654 34.911206 0.62876894E+03 0.15791179E+05 8.501235 7.856386 0.144574 2.059938 0.998186 29.746506 81.129163 0.662517 0.368117 -1.126681 -0.067940 -0.012049 -0.025441 0.073541 0.021369 -0.012258 -0.063683 0.044215 0.068073 -0.076474 0.004311 0.072164 8.715430 10.752537 -0.405484 1.666972 7.146075 1.571865 8.247678 0.025992 161 O 4.650177 4.129285 16.054333 -0.588069 31.396078 0.45376109E+03 0.10430167E+05 7.742368 6.456536 0.970878 2.347290 0.999383 27.539692 70.231001 0.773462 0.344511 -1.153560 0.060251 -0.034180 -0.004283 0.069403 0.075166 0.042399 -0.022188 -0.025859 0.170081 -0.117215 0.044007 0.073208 8.590186 8.679998 2.495966 3.352848 7.989172 3.360322 9.101389 0.003859 162 O -0.154370 15.009307 12.127479 -0.765131 44.083190 0.78196532E+03 0.20538029E+05 9.846486 8.617075 0.222649 2.089226 0.995513 30.366963 82.046701 0.654894 0.356093 -1.147184 -0.025558 0.015565 0.076640 0.082275 -0.023490 0.029509 -0.024610 -0.045155 0.051865 -0.047548 -0.008882 0.056431 10.812570 8.435562 -1.054853 1.870470 9.415404 -2.841884 14.586744 0.000606 163 O 7.924839 14.099699 10.033826 -0.818944 53.809839 0.92389855E+03 0.25433773E+05 11.377147 9.497630 -0.115716 1.950990 0.997374 32.517048 91.518966 0.607690 0.366132 -1.133205 -0.093995 0.016075 0.011565 0.096059 0.016296 -0.008914 0.003538 0.012234 0.008762 -0.021554 0.003502 0.018052 12.692126 12.135736 5.654563 4.508743 12.862933 4.177996 13.077709 0.024006 164 O 8.926145 1.259033 10.349045 -0.813546 40.546221 0.85938590E+03 0.23253416E+05 9.387683 9.165138 -0.041478 1.974728 0.997835 32.374357 90.587695 0.617570 0.366540 -1.131922 -0.045069 0.017487 0.046953 0.067392 0.022380 0.007982 0.014081 -0.029288 0.032585 -0.032178 -0.000916 0.033095 9.505184 8.513891 0.111273 -0.706187 11.097079 -1.182097 8.904583 0.029626 165 O 1.217673 3.667425 10.565472 -0.655196 37.917949 0.68328457E+03 0.17552963E+05 9.071311 8.229094 0.051462 2.010144 0.998973 30.910834 85.776847 0.641540 0.371650 -1.121932 0.044005 0.007138 0.030242 0.053870 0.062100 -0.024941 -0.066655 0.058416 0.031730 -0.095406 -0.007358 0.102764 9.569888 8.994178 -0.136443 2.739357 7.955584 2.498015 11.759902 0.024440 166 O 2.648123 3.952119 12.249516 -0.564880 37.700998 0.51902715E+03 0.12331381E+05 8.892455 6.984212 0.666035 2.267441 0.997471 27.279162 70.602204 0.731490 0.352433 -1.147639 -0.010766 0.006511 -0.025088 0.028066 0.042667 -0.019228 0.031096 -0.003768 0.130130 -0.075051 0.018890 0.056162 10.635484 7.525249 1.286809 2.005906 11.705332 6.786335 12.675871 0.005259 167 O 1.966683 3.468017 7.968525 -0.635655 34.911128 0.62876712E+03 0.15791119E+05 8.501214 7.856367 0.144592 2.059944 0.998187 29.746499 81.129056 0.662519 0.368116 -1.126682 0.067940 0.012050 -0.025441 0.073541 0.021368 0.012258 0.063682 0.044215 0.068071 -0.076473 0.004311 0.072163 8.715407 10.752511 -0.405486 -1.666964 7.146057 -1.571858 8.247654 0.025994 168 O 4.066525 3.540264 7.249333 -0.588069 31.396073 0.45376103E+03 0.10430166E+05 7.742369 6.456537 0.970877 2.347291 0.999383 27.539684 70.230988 0.773462 0.344511 -1.153560 -0.060250 0.034179 -0.004282 0.069402 0.075166 -0.042399 0.022187 -0.025858 0.170080 -0.117214 0.044006 0.073209 8.590187 8.679998 2.495965 -3.352848 7.989172 -3.360322 9.101390 0.003859 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.764335 The total net atomic charge of the unit cell is -0.000006 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= 77772 The rms potential error without charges in kcal/mol is= 5.84584 The rms potential error with partial charges in kcal/mol is= 1.70803 The RRMSE value at monopole order= 0.29218 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.70327 The RRMSE value at monopole order with cloud penetration is= 0.29136 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60510 The RRMSE value at dipole order= 0.10351 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59601 The RRMSE value at dipole order with cloud penetration= 0.10195 ****************************************************** 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.